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 1yp4_1_D DATA FIRST_RESID 12 DATA SEQUENCE CLDPDASRSV LGIILGGGAG TRLYPLTKKR AKPAVPLGAN YRLIDIPVSN DATA SEQUENCE CLNSNISKIY VLTQFNSASL NRHLSRAYXX XXXXXXXEGF VEVLAAQQSP DATA SEQUENCE EXXXXXQGTA DAVRQYLWLF EEHTVLEYLI LAGDHLYRMD YEKFIQAHRE DATA SEQUENCE TDADITVAAL PMDEKRATAF GLMKIDEEGR IIEFAEKPQG EQLQAMKVDT DATA SEQUENCE TILGLDDKRA KEMPFIASMG IYVISKDVML NLLRDKFPGA NDFGSEVIPG DATA SEQUENCE ATSLGMRVQA YLYDGYWEDI GTIEAFYNAN LGITKKPVPD FSFYDRSAPI DATA SEQUENCE YTQPRYLPPS KMLDADVTDS VIGEGCVIKN CKIHHSVVGL RSCISEGAII DATA SEQUENCE EDSLLMGADY YETDADRKLL AAKGSVPIGI GKNCHIKRAI IDKNARIGDN DATA SEQUENCE VKIINKDNVQ EAARETDGYF IKSGIVTVIK DALIPSGIII 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 12 C HA 0.000 nan 4.460 nan 0.000 0.325 12 C C 0.000 174.991 174.990 0.002 0.000 1.270 12 C CA 0.000 59.022 59.018 0.006 0.000 1.963 12 C CB 0.000 27.744 27.740 0.006 0.000 2.134 13 L N 4.324 125.546 121.223 -0.001 0.000 2.309 13 L HA 0.745 5.085 4.340 0.000 0.000 0.282 13 L C -0.492 176.373 176.870 -0.008 0.000 1.036 13 L CA 0.219 55.055 54.840 -0.007 0.000 0.806 13 L CB 1.520 43.573 42.059 -0.011 0.000 1.220 13 L HN 0.598 nan 8.230 nan 0.000 0.429 14 D N 3.929 124.323 120.400 -0.010 0.000 2.591 14 D HA 0.289 4.929 4.640 0.000 0.000 0.222 14 D C -2.354 173.939 176.300 -0.012 0.000 1.360 14 D CA -0.900 53.094 54.000 -0.009 0.000 0.967 14 D CB 1.796 42.592 40.800 -0.006 0.000 1.456 14 D HN 0.216 nan 8.370 nan 0.000 0.588 15 P HA 0.185 nan 4.420 nan 0.000 0.271 15 P C -0.042 177.247 177.300 -0.017 0.000 1.233 15 P CA -0.276 62.816 63.100 -0.013 0.000 0.789 15 P CB 0.859 32.551 31.700 -0.014 0.000 0.951 16 D N -0.612 119.779 120.400 -0.015 0.000 2.400 16 D HA 0.089 4.729 4.640 0.000 0.000 0.238 16 D C 1.309 177.592 176.300 -0.027 0.000 1.157 16 D CA 0.313 54.303 54.000 -0.017 0.000 0.889 16 D CB 1.293 42.085 40.800 -0.013 0.000 1.199 16 D HN 0.382 nan 8.370 nan 0.000 0.436 17 A N 2.201 125.003 122.820 -0.029 0.000 1.873 17 A HA -0.186 4.134 4.320 0.000 0.000 0.215 17 A C 2.152 179.704 177.584 -0.054 0.000 1.186 17 A CA 2.105 54.117 52.037 -0.042 0.000 0.616 17 A CB -0.710 18.274 19.000 -0.026 0.000 0.823 17 A HN 0.631 nan 8.150 nan 0.000 0.442 18 S N 0.086 115.758 115.700 -0.046 0.000 2.419 18 S HA -0.226 4.244 4.470 0.000 0.000 0.235 18 S C 1.879 176.446 174.600 -0.056 0.000 1.019 18 S CA 1.548 59.711 58.200 -0.062 0.000 0.982 18 S CB -0.380 62.792 63.200 -0.047 0.000 0.789 18 S HN 0.659 nan 8.310 nan 0.000 0.490 19 R N 1.085 121.564 120.500 -0.035 0.000 2.128 19 R HA 0.189 4.529 4.340 0.000 0.000 0.211 19 R C 2.289 178.577 176.300 -0.020 0.000 1.067 19 R CA 1.060 57.149 56.100 -0.017 0.000 1.010 19 R CB -0.191 30.105 30.300 -0.007 0.000 0.922 19 R HN 0.634 nan 8.270 nan 0.000 0.457 20 S N -0.613 115.063 115.700 -0.040 0.000 2.539 20 S HA 0.229 4.699 4.470 0.000 0.000 0.221 20 S C 0.283 174.825 174.600 -0.097 0.000 0.987 20 S CA -0.555 57.612 58.200 -0.056 0.000 0.929 20 S CB 0.667 63.837 63.200 -0.052 0.000 0.832 20 S HN -0.098 nan 8.310 nan 0.000 0.492 21 V N 2.206 122.058 119.914 -0.103 0.000 2.588 21 V HA 0.480 4.601 4.120 0.000 0.000 0.304 21 V C -0.638 175.373 176.094 -0.137 0.000 1.042 21 V CA -0.795 61.422 62.300 -0.139 0.000 0.877 21 V CB 1.958 33.700 31.823 -0.134 0.000 0.996 21 V HN 0.491 nan 8.190 nan 0.000 0.425 22 L N 3.943 125.095 121.223 -0.118 0.000 2.272 22 L HA 0.767 5.108 4.340 0.000 0.000 0.289 22 L C 0.602 177.419 176.870 -0.088 0.000 1.032 22 L CA -0.218 54.577 54.840 -0.074 0.000 0.810 22 L CB 1.211 43.346 42.059 0.126 0.000 1.205 22 L HN 0.836 nan 8.230 nan 0.000 0.422 23 G N 5.941 114.643 108.800 -0.162 0.000 2.338 23 G HA2 0.559 4.519 3.960 0.000 0.000 0.298 23 G HA3 0.559 4.519 3.960 0.000 0.000 0.298 23 G C -0.692 174.129 174.900 -0.130 0.000 1.140 23 G CA -0.401 44.597 45.100 -0.170 0.000 0.860 23 G HN 0.607 nan 8.290 nan 0.000 0.470 24 I N 3.232 123.705 120.570 -0.161 0.000 2.493 24 I HA 0.260 4.430 4.170 0.000 0.000 0.279 24 I C -0.362 175.680 176.117 -0.124 0.000 1.045 24 I CA -0.445 60.762 61.300 -0.156 0.000 1.106 24 I CB 1.687 39.459 38.000 -0.381 0.000 1.216 24 I HN 0.246 nan 8.210 nan 0.000 0.459 25 I N 6.652 127.187 120.570 -0.057 0.000 2.342 25 I HA 0.293 4.463 4.170 0.000 0.000 0.291 25 I C -0.253 175.856 176.117 -0.013 0.000 1.010 25 I CA -0.513 60.762 61.300 -0.042 0.000 1.308 25 I CB 1.154 39.138 38.000 -0.027 0.000 1.400 25 I HN 0.355 nan 8.210 nan 0.000 0.488 26 L N 6.909 128.125 121.223 -0.011 0.000 2.287 26 L HA 0.468 4.808 4.340 0.000 0.000 0.280 26 L C 0.716 177.595 176.870 0.015 0.000 1.055 26 L CA -0.184 54.666 54.840 0.016 0.000 0.863 26 L CB 0.680 42.758 42.059 0.032 0.000 1.245 26 L HN 0.769 nan 8.230 nan 0.000 0.432 27 G N 0.579 109.382 108.800 0.005 0.000 3.099 27 G HA2 0.632 4.592 3.960 0.000 0.000 0.151 27 G HA3 0.632 4.592 3.960 0.000 0.000 0.151 27 G C 0.661 175.544 174.900 -0.029 0.000 1.265 27 G CA 0.082 45.174 45.100 -0.014 0.000 0.981 27 G HN 0.699 nan 8.290 nan 0.000 0.601 28 G N 0.003 108.761 108.800 -0.071 0.000 2.752 28 G HA2 0.163 4.123 3.960 0.000 0.000 0.349 28 G HA3 0.163 4.123 3.960 0.000 0.000 0.349 28 G C 1.473 176.340 174.900 -0.055 0.000 1.181 28 G CA 1.841 46.872 45.100 -0.115 0.000 0.949 28 G HN 2.501 nan 8.290 nan 0.000 0.562 29 G N -0.284 108.503 108.800 -0.022 0.000 2.222 29 G HA2 0.357 4.317 3.960 0.000 0.000 0.234 29 G HA3 0.357 4.317 3.960 0.000 0.000 0.234 29 G C 1.484 176.396 174.900 0.020 0.000 0.698 29 G CA 1.338 46.447 45.100 0.015 0.000 1.094 29 G HN 2.715 nan 8.290 nan 0.000 0.316 30 A N 1.407 124.248 122.820 0.036 0.000 1.468 30 A HA 0.171 4.492 4.320 0.000 0.000 0.224 30 A C 2.919 180.532 177.584 0.047 0.000 0.358 30 A CA 2.390 54.456 52.037 0.048 0.000 1.097 30 A CB -1.595 17.428 19.000 0.039 0.000 1.465 30 A HN 3.066 nan 8.150 nan 0.000 0.719 31 G N -1.661 107.153 108.800 0.025 0.000 2.363 31 G HA2 0.050 4.010 3.960 0.000 0.000 0.286 31 G HA3 0.050 4.010 3.960 0.000 0.000 0.286 31 G C 0.654 175.582 174.900 0.047 0.000 0.975 31 G CA 1.577 46.688 45.100 0.018 0.000 1.309 31 G HN 2.350 nan 8.290 nan 0.000 0.491 32 T N -1.118 113.457 114.554 0.035 0.000 3.040 32 T HA 0.214 4.564 4.350 0.000 0.000 0.266 32 T C 2.179 176.899 174.700 0.033 0.000 1.005 32 T CA 0.837 62.959 62.100 0.037 0.000 0.906 32 T CB -0.001 68.864 68.868 -0.005 0.000 1.082 32 T HN 0.502 nan 8.240 nan 0.000 0.531 33 R N 0.168 120.682 120.500 0.023 0.000 2.140 33 R HA 0.344 4.684 4.340 0.000 0.000 0.213 33 R C 1.473 177.779 176.300 0.010 0.000 1.059 33 R CA 0.539 56.653 56.100 0.023 0.000 1.000 33 R CB 0.029 30.338 30.300 0.016 0.000 0.910 33 R HN 0.325 nan 8.270 nan 0.000 0.455 34 L N 1.056 122.260 121.223 -0.032 0.000 2.688 34 L HA 0.136 4.476 4.340 0.000 0.000 0.234 34 L C -0.008 176.786 176.870 -0.128 0.000 1.192 34 L CA -0.444 54.328 54.840 -0.113 0.000 0.984 34 L CB -0.276 41.656 42.059 -0.211 0.000 1.232 34 L HN 0.119 nan 8.230 nan 0.000 0.465 35 Y N 3.006 123.189 120.300 -0.194 0.000 2.597 35 Y HA 0.047 4.597 4.550 0.000 0.000 0.336 35 Y C -1.290 174.381 175.900 -0.381 0.000 1.216 35 Y CA -1.362 56.566 58.100 -0.286 0.000 1.463 35 Y CB 0.826 39.081 38.460 -0.343 0.000 1.303 35 Y HN -0.013 nan 8.280 nan 0.000 0.576 36 P HA 0.046 nan 4.420 nan 0.000 0.262 36 P C 0.805 177.732 177.300 -0.622 0.000 1.304 36 P CA 0.531 62.918 63.100 -1.187 0.000 0.859 36 P CB 0.167 31.291 31.700 -0.960 0.000 1.310 37 L N 0.357 121.344 121.223 -0.393 0.000 2.265 37 L HA -0.073 4.267 4.340 0.000 0.000 0.215 37 L C 1.967 178.694 176.870 -0.237 0.000 1.117 37 L CA 2.043 56.713 54.840 -0.284 0.000 0.782 37 L CB -1.240 40.621 42.059 -0.330 0.000 0.914 37 L HN 0.133 nan 8.230 nan 0.000 0.441 38 T N -4.510 109.901 114.554 -0.238 0.000 3.145 38 T HA 0.057 4.407 4.350 0.000 0.000 0.255 38 T C 1.411 176.066 174.700 -0.075 0.000 1.039 38 T CA -0.331 61.702 62.100 -0.111 0.000 0.928 38 T CB 0.349 69.190 68.868 -0.045 0.000 1.029 38 T HN 0.173 nan 8.240 nan 0.000 0.554 39 K N 2.322 122.569 120.400 -0.254 0.000 1.963 39 K HA -0.025 4.295 4.320 0.000 0.000 0.216 39 K C 0.757 177.336 176.600 -0.034 0.000 1.045 39 K CA 1.096 57.264 56.287 -0.197 0.000 0.954 39 K CB -0.025 32.215 32.500 -0.433 0.000 0.732 39 K HN 0.249 nan 8.250 nan 0.000 0.442 40 K N 1.237 121.603 120.400 -0.058 0.000 3.129 40 K HA 0.108 4.428 4.320 0.000 0.000 0.241 40 K C -0.796 175.824 176.600 0.033 0.000 1.239 40 K CA -0.304 55.978 56.287 -0.008 0.000 1.239 40 K CB 0.419 32.905 32.500 -0.022 0.000 1.347 40 K HN 0.286 nan 8.250 nan 0.000 0.435 41 R N -2.224 118.331 120.500 0.093 0.000 2.774 41 R HA 0.521 4.861 4.340 0.000 0.000 0.279 41 R C -1.704 174.718 176.300 0.202 0.000 1.022 41 R CA -1.086 55.095 56.100 0.136 0.000 0.855 41 R CB 0.424 30.751 30.300 0.044 0.000 1.279 41 R HN 0.024 nan 8.270 nan 0.000 0.485 42 A N 1.540 124.443 122.820 0.138 0.000 2.354 42 A HA 0.288 4.608 4.320 0.000 0.000 0.269 42 A C 0.646 178.184 177.584 -0.076 0.000 1.109 42 A CA -0.583 51.409 52.037 -0.075 0.000 0.800 42 A CB 0.947 19.853 19.000 -0.156 0.000 1.045 42 A HN 0.766 nan 8.150 nan 0.000 0.489 43 K N 1.313 121.641 120.400 -0.121 0.000 2.063 43 K HA -0.103 4.217 4.320 0.000 0.000 0.208 43 K C -0.969 175.592 176.600 -0.065 0.000 1.048 43 K CA 2.071 58.306 56.287 -0.086 0.000 0.928 43 K CB -1.195 31.254 32.500 -0.086 0.000 0.713 43 K HN 0.507 nan 8.250 nan 0.000 0.442 44 P HA -0.040 nan 4.420 nan 0.000 0.226 44 P C 0.406 177.694 177.300 -0.019 0.000 1.153 44 P CA 0.972 64.058 63.100 -0.024 0.000 0.777 44 P CB 0.059 31.751 31.700 -0.014 0.000 0.794 45 A N -0.971 121.827 122.820 -0.036 0.000 2.251 45 A HA 0.092 4.412 4.320 0.000 0.000 0.209 45 A C 0.808 178.361 177.584 -0.050 0.000 1.187 45 A CA 0.041 52.044 52.037 -0.055 0.000 0.823 45 A CB -0.758 18.224 19.000 -0.030 0.000 0.846 45 A HN -0.027 nan 8.150 nan 0.000 0.486 46 V N 2.253 122.146 119.914 -0.035 0.000 2.557 46 V HA 0.045 4.165 4.120 0.000 0.000 0.301 46 V C -2.139 173.986 176.094 0.052 0.000 1.026 46 V CA -0.774 61.509 62.300 -0.028 0.000 1.137 46 V CB 0.406 32.174 31.823 -0.092 0.000 0.917 46 V HN 0.269 nan 8.190 nan 0.000 0.484 47 P HA 0.247 nan 4.420 nan 0.000 0.267 47 P C -0.804 176.637 177.300 0.234 0.000 1.200 47 P CA -0.014 63.148 63.100 0.103 0.000 0.772 47 P CB 0.554 32.292 31.700 0.064 0.000 0.855 48 L N 1.627 122.952 121.223 0.170 0.000 2.482 48 L HA 0.622 4.962 4.340 0.000 0.000 0.263 48 L C 0.501 177.384 176.870 0.023 0.000 0.957 48 L CA 0.082 55.004 54.840 0.136 0.000 0.836 48 L CB 1.499 43.694 42.059 0.226 0.000 1.324 48 L HN 0.579 nan 8.230 nan 0.000 0.406 49 G N 3.780 112.496 108.800 -0.140 0.000 2.379 49 G HA2 0.074 4.034 3.960 0.000 0.000 0.297 49 G HA3 0.074 4.034 3.960 0.000 0.000 0.297 49 G C 0.996 175.767 174.900 -0.214 0.000 1.004 49 G CA 1.334 46.237 45.100 -0.329 0.000 0.921 49 G HN 2.371 nan 8.290 nan 0.000 0.511 50 A N -1.932 120.816 122.820 -0.120 0.000 2.640 50 A HA -0.276 4.044 4.320 0.000 0.000 0.233 50 A C 1.612 179.114 177.584 -0.138 0.000 0.621 50 A CA 2.064 54.033 52.037 -0.113 0.000 1.214 50 A CB -1.455 17.471 19.000 -0.124 0.000 1.351 50 A HN 1.347 nan 8.150 nan 0.000 0.694 51 N N -1.708 116.867 118.700 -0.208 0.000 2.160 51 N HA 0.385 5.125 4.740 0.000 0.000 0.226 51 N C -0.216 174.959 175.510 -0.558 0.000 1.256 51 N CA 0.638 53.434 53.050 -0.424 0.000 0.890 51 N CB 0.465 38.580 38.487 -0.620 0.000 1.116 51 N HN 0.668 nan 8.380 nan 0.000 0.517 52 Y N 0.517 120.780 120.300 -0.062 0.000 2.805 52 Y HA 0.604 5.154 4.550 0.000 0.000 0.321 52 Y C 0.501 176.414 175.900 0.020 0.000 1.203 52 Y CA -0.916 57.213 58.100 0.047 0.000 1.165 52 Y CB 1.109 39.653 38.460 0.140 0.000 1.371 52 Y HN -0.433 nan 8.280 nan 0.000 0.564 53 R N -0.232 120.409 120.500 0.236 0.000 2.774 53 R HA 0.426 4.766 4.340 0.000 0.000 0.272 53 R C 0.480 176.873 176.300 0.154 0.000 1.000 53 R CA -0.788 55.355 56.100 0.071 0.000 0.906 53 R CB 1.889 32.054 30.300 -0.225 0.000 1.227 53 R HN 0.572 nan 8.270 nan 0.000 0.468 54 L N 1.054 122.348 121.223 0.119 0.000 1.997 54 L HA -0.265 4.076 4.340 0.000 0.000 0.216 54 L C 2.229 179.154 176.870 0.091 0.000 1.074 54 L CA 1.564 56.471 54.840 0.110 0.000 0.763 54 L CB -0.394 41.709 42.059 0.074 0.000 0.890 54 L HN 0.634 nan 8.230 nan 0.000 0.434 55 I N 0.439 121.059 120.570 0.082 0.000 2.502 55 I HA -0.323 3.847 4.170 0.000 0.000 0.258 55 I C 1.878 178.081 176.117 0.143 0.000 1.172 55 I CA 1.567 62.923 61.300 0.095 0.000 1.430 55 I CB -0.514 37.553 38.000 0.112 0.000 1.086 55 I HN 0.257 nan 8.210 nan 0.000 0.440 56 D N 0.114 120.657 120.400 0.238 0.000 2.219 56 D HA -0.120 4.520 4.640 0.000 0.000 0.205 56 D C 2.265 178.664 176.300 0.165 0.000 0.970 56 D CA 0.917 55.108 54.000 0.319 0.000 0.851 56 D CB -0.013 41.087 40.800 0.500 0.000 0.943 56 D HN 0.299 nan 8.370 nan 0.000 0.488 57 I N 1.972 122.581 120.570 0.065 0.000 2.113 57 I HA -0.173 3.998 4.170 0.000 0.000 0.238 57 I C -0.514 175.540 176.117 -0.105 0.000 1.070 57 I CA 1.357 62.611 61.300 -0.078 0.000 1.332 57 I CB -2.537 35.357 38.000 -0.177 0.000 1.044 57 I HN 0.023 nan 8.210 nan 0.000 0.402 58 P HA -0.048 nan 4.420 nan 0.000 0.217 58 P C 2.166 179.472 177.300 0.009 0.000 1.151 58 P CA 1.190 64.285 63.100 -0.009 0.000 0.828 58 P CB 0.009 31.722 31.700 0.022 0.000 0.788 59 V N 0.608 120.500 119.914 -0.037 0.000 2.343 59 V HA -0.186 3.934 4.120 0.000 0.000 0.247 59 V C 2.731 178.794 176.094 -0.052 0.000 1.051 59 V CA 2.339 64.558 62.300 -0.136 0.000 1.036 59 V CB -1.499 30.112 31.823 -0.353 0.000 0.654 59 V HN 0.166 nan 8.190 nan 0.000 0.451 60 S N 0.297 116.029 115.700 0.053 0.000 2.383 60 S HA -0.146 4.324 4.470 0.000 0.000 0.227 60 S C 1.886 176.515 174.600 0.049 0.000 1.026 60 S CA 1.173 59.462 58.200 0.148 0.000 0.981 60 S CB -0.403 62.847 63.200 0.082 0.000 0.818 60 S HN 0.608 nan 8.310 nan 0.000 0.472 61 N N 1.033 119.719 118.700 -0.023 0.000 2.166 61 N HA -0.045 4.695 4.740 0.000 0.000 0.186 61 N C 1.816 177.357 175.510 0.051 0.000 1.019 61 N CA 0.878 53.871 53.050 -0.096 0.000 0.856 61 N CB -0.645 37.702 38.487 -0.234 0.000 0.993 61 N HN 0.355 nan 8.380 nan 0.000 0.426 62 C N 1.056 120.473 119.300 0.196 0.000 2.442 62 C HA -0.014 4.446 4.460 0.000 0.000 0.279 62 C C 2.879 177.924 174.990 0.092 0.000 1.237 62 C CA 0.269 59.408 59.018 0.202 0.000 1.722 62 C CB -1.198 26.575 27.740 0.055 0.000 2.056 62 C HN 0.409 nan 8.230 nan 0.000 0.469 63 L N 1.186 122.448 121.223 0.064 0.000 2.043 63 L HA -0.180 4.160 4.340 0.000 0.000 0.212 63 L C 2.038 178.973 176.870 0.109 0.000 1.075 63 L CA 1.465 56.351 54.840 0.076 0.000 0.752 63 L CB -0.747 41.395 42.059 0.137 0.000 0.891 63 L HN 0.455 nan 8.230 nan 0.000 0.432 64 N N -0.807 117.967 118.700 0.124 0.000 2.515 64 N HA -0.056 4.684 4.740 0.000 0.000 0.185 64 N C 1.170 176.694 175.510 0.023 0.000 1.109 64 N CA 0.581 53.676 53.050 0.075 0.000 0.903 64 N CB 0.228 38.723 38.487 0.014 0.000 0.969 64 N HN 0.169 nan 8.380 nan 0.000 0.450 65 S N 0.313 116.035 115.700 0.036 0.000 2.575 65 S HA 0.127 4.597 4.470 0.000 0.000 0.237 65 S C 0.621 175.250 174.600 0.049 0.000 0.975 65 S CA -0.515 57.712 58.200 0.046 0.000 0.960 65 S CB -0.172 63.097 63.200 0.115 0.000 0.822 65 S HN 0.411 nan 8.310 nan 0.000 0.472 66 N N 1.001 119.718 118.700 0.030 0.000 2.828 66 N HA -0.181 4.559 4.740 0.000 0.000 0.248 66 N C -0.666 174.834 175.510 -0.017 0.000 1.044 66 N CA 0.350 53.404 53.050 0.006 0.000 0.851 66 N CB -0.836 37.653 38.487 0.003 0.000 1.136 66 N HN 0.411 nan 8.380 nan 0.000 0.572 67 I N 2.139 122.703 120.570 -0.011 0.000 2.282 67 I HA 0.056 4.226 4.170 0.000 0.000 0.290 67 I C 1.406 177.449 176.117 -0.124 0.000 1.090 67 I CA -0.122 61.140 61.300 -0.063 0.000 1.231 67 I CB 1.068 39.045 38.000 -0.038 0.000 1.434 67 I HN 0.182 nan 8.210 nan 0.000 0.487 68 S N 4.120 119.719 115.700 -0.169 0.000 2.535 68 S HA 0.158 4.628 4.470 0.000 0.000 0.214 68 S C 0.632 174.962 174.600 -0.451 0.000 0.980 68 S CA -0.243 57.818 58.200 -0.232 0.000 0.907 68 S CB -0.041 63.063 63.200 -0.160 0.000 0.790 68 S HN 0.515 nan 8.310 nan 0.000 0.510 69 K N 1.632 121.696 120.400 -0.561 0.000 2.316 69 K HA 0.579 4.899 4.320 0.000 0.000 0.267 69 K C -1.222 174.858 176.600 -0.867 0.000 1.025 69 K CA -0.148 55.470 56.287 -1.114 0.000 0.896 69 K CB 1.150 33.177 32.500 -0.788 0.000 1.124 69 K HN 0.303 nan 8.250 nan 0.000 0.451 70 I N 3.040 123.041 120.570 -0.948 0.000 2.499 70 I HA 0.314 4.484 4.170 0.000 0.000 0.288 70 I C -0.970 174.984 176.117 -0.271 0.000 1.048 70 I CA -1.004 60.029 61.300 -0.446 0.000 1.062 70 I CB 1.373 39.189 38.000 -0.307 0.000 1.238 70 I HN 0.466 nan 8.210 nan 0.000 0.426 71 Y N 4.617 124.936 120.300 0.031 0.000 2.377 71 Y HA 0.573 5.123 4.550 0.000 0.000 0.339 71 Y C -0.189 175.711 175.900 0.000 0.000 1.011 71 Y CA -1.014 57.137 58.100 0.086 0.000 1.093 71 Y CB 2.290 40.845 38.460 0.159 0.000 1.201 71 Y HN 0.161 nan 8.280 nan 0.000 0.455 72 V N 5.588 125.606 119.914 0.174 0.000 2.350 72 V HA 0.251 4.372 4.120 0.000 0.000 0.285 72 V C -0.670 175.454 176.094 0.051 0.000 1.014 72 V CA -0.742 61.603 62.300 0.075 0.000 0.831 72 V CB 0.920 32.774 31.823 0.052 0.000 1.000 72 V HN 0.476 nan 8.190 nan 0.000 0.433 73 L N 4.647 125.893 121.223 0.037 0.000 2.305 73 L HA 0.685 5.025 4.340 0.000 0.000 0.281 73 L C 0.432 177.305 176.870 0.005 0.000 1.085 73 L CA 0.967 55.821 54.840 0.023 0.000 0.813 73 L CB 1.488 43.589 42.059 0.071 0.000 1.157 73 L HN 0.772 nan 8.230 nan 0.000 0.436 74 T N 0.801 115.347 114.554 -0.014 0.000 2.841 74 T HA 0.200 4.550 4.350 0.000 0.000 0.296 74 T C 0.480 175.125 174.700 -0.091 0.000 1.166 74 T CA -0.392 61.659 62.100 -0.082 0.000 1.007 74 T CB 1.451 70.236 68.868 -0.137 0.000 1.253 74 T HN 0.699 nan 8.240 nan 0.000 0.511 75 Q N 0.272 119.947 119.800 -0.208 0.000 2.050 75 Q HA 0.057 4.397 4.340 0.000 0.000 0.202 75 Q C -0.195 175.795 176.000 -0.017 0.000 0.980 75 Q CA 1.455 57.186 55.803 -0.121 0.000 0.840 75 Q CB -0.001 28.654 28.738 -0.138 0.000 0.898 75 Q HN 0.612 nan 8.270 nan 0.000 0.424 76 F N -1.968 118.021 119.950 0.066 0.000 2.662 76 F HA 0.515 5.042 4.527 0.000 0.000 0.312 76 F C -0.828 175.010 175.800 0.063 0.000 1.113 76 F CA -1.747 56.292 58.000 0.065 0.000 0.951 76 F CB 0.261 39.293 39.000 0.053 0.000 1.344 76 F HN -0.262 nan 8.300 nan 0.000 0.462 77 N N 0.856 119.767 118.700 0.350 0.000 2.381 77 N HA 0.311 5.051 4.740 0.000 0.000 0.241 77 N C -0.809 174.895 175.510 0.323 0.000 1.279 77 N CA 0.432 53.629 53.050 0.246 0.000 0.896 77 N CB 1.282 39.879 38.487 0.183 0.000 1.118 77 N HN 0.716 nan 8.380 nan 0.000 0.438 78 S N -0.256 115.567 115.700 0.204 0.000 2.653 78 S HA 0.435 4.905 4.470 0.000 0.000 0.268 78 S C 0.505 175.185 174.600 0.133 0.000 1.153 78 S CA -0.400 57.915 58.200 0.192 0.000 1.036 78 S CB 0.642 63.959 63.200 0.195 0.000 1.103 78 S HN 0.578 nan 8.310 nan 0.000 0.466 79 A N 3.717 126.604 122.820 0.113 0.000 1.948 79 A HA -0.053 4.267 4.320 0.000 0.000 0.220 79 A C 2.446 180.088 177.584 0.096 0.000 1.177 79 A CA 2.479 54.572 52.037 0.093 0.000 0.636 79 A CB -1.238 17.807 19.000 0.075 0.000 0.815 79 A HN 1.155 nan 8.150 nan 0.000 0.449 80 S N -0.740 115.019 115.700 0.098 0.000 2.353 80 S HA -0.134 4.336 4.470 0.000 0.000 0.222 80 S C 1.975 176.648 174.600 0.122 0.000 1.035 80 S CA 1.441 59.700 58.200 0.098 0.000 1.025 80 S CB -0.417 62.834 63.200 0.085 0.000 0.902 80 S HN 0.495 nan 8.310 nan 0.000 0.440 81 L N 1.451 122.745 121.223 0.118 0.000 2.046 81 L HA -0.124 4.216 4.340 0.000 0.000 0.208 81 L C 1.945 178.922 176.870 0.178 0.000 1.077 81 L CA 2.130 57.053 54.840 0.137 0.000 0.747 81 L CB -1.559 40.556 42.059 0.093 0.000 0.896 81 L HN 0.348 nan 8.230 nan 0.000 0.432 82 N N 0.174 118.958 118.700 0.139 0.000 2.084 82 N HA -0.227 4.513 4.740 0.000 0.000 0.190 82 N C 1.870 177.456 175.510 0.126 0.000 1.030 82 N CA 1.520 54.648 53.050 0.130 0.000 0.849 82 N CB -0.324 38.227 38.487 0.107 0.000 1.012 82 N HN 0.279 nan 8.380 nan 0.000 0.423 83 R N -0.168 120.402 120.500 0.117 0.000 2.094 83 R HA -0.236 4.104 4.340 0.000 0.000 0.239 83 R C 2.105 178.464 176.300 0.098 0.000 1.137 83 R CA 1.862 58.019 56.100 0.095 0.000 0.943 83 R CB -0.496 29.858 30.300 0.091 0.000 0.850 83 R HN 0.411 nan 8.270 nan 0.000 0.433 84 H N 0.252 119.358 119.070 0.059 0.000 2.319 84 H HA -0.091 4.465 4.556 0.000 0.000 0.299 84 H C 2.007 177.388 175.328 0.088 0.000 1.092 84 H CA 2.366 58.449 56.048 0.058 0.000 1.302 84 H CB -0.205 29.606 29.762 0.081 0.000 1.373 84 H HN 0.209 nan 8.280 nan 0.000 0.497 85 L N -0.732 120.592 121.223 0.168 0.000 2.056 85 L HA -0.137 4.203 4.340 0.000 0.000 0.207 85 L C 2.632 179.595 176.870 0.155 0.000 1.078 85 L CA 1.163 56.156 54.840 0.256 0.000 0.749 85 L CB -0.464 41.765 42.059 0.283 0.000 0.901 85 L HN 0.285 nan 8.230 nan 0.000 0.433 86 S N -0.138 115.614 115.700 0.087 0.000 2.351 86 S HA -0.250 4.220 4.470 0.000 0.000 0.220 86 S C 2.050 176.635 174.600 -0.026 0.000 1.035 86 S CA 1.520 59.751 58.200 0.053 0.000 1.031 86 S CB -0.343 62.889 63.200 0.053 0.000 0.928 86 S HN 0.321 nan 8.310 nan 0.000 0.433 87 R N 0.944 121.400 120.500 -0.072 0.000 2.152 87 R HA -0.014 4.326 4.340 0.000 0.000 0.232 87 R C 2.034 178.178 176.300 -0.260 0.000 1.117 87 R CA 1.146 57.172 56.100 -0.124 0.000 0.981 87 R CB -0.264 29.976 30.300 -0.099 0.000 0.870 87 R HN 0.404 nan 8.270 nan 0.000 0.451 88 A N -1.023 121.523 122.820 -0.458 0.000 1.984 88 A HA 0.140 4.460 4.320 0.000 0.000 0.214 88 A C -0.035 176.926 177.584 -1.040 0.000 1.173 88 A CA 0.470 51.985 52.037 -0.869 0.000 0.673 88 A CB 0.183 18.375 19.000 -1.347 0.000 0.830 88 A HN 0.282 nan 8.150 nan 0.000 0.453 100 G N -0.232 108.588 108.800 0.033 0.000 2.616 100 G HA2 0.537 4.498 3.960 0.000 0.000 0.268 100 G HA3 0.537 4.498 3.960 0.000 0.000 0.268 100 G C -0.556 174.368 174.900 0.040 0.000 1.213 100 G CA 0.380 45.426 45.100 -0.091 0.000 0.926 100 G HN 0.746 nan 8.290 nan 0.000 0.523 101 F N -3.230 116.672 119.950 -0.081 0.000 2.829 101 F HA 0.531 5.058 4.527 0.000 0.000 0.319 101 F C -1.400 174.314 175.800 -0.143 0.000 1.153 101 F CA -1.586 56.360 58.000 -0.089 0.000 0.912 101 F CB 1.196 40.137 39.000 -0.097 0.000 1.292 101 F HN 0.462 nan 8.300 nan 0.000 0.447 102 V N 1.555 121.574 119.914 0.174 0.000 2.439 102 V HA 0.442 4.562 4.120 0.000 0.000 0.277 102 V C -0.875 175.316 176.094 0.161 0.000 1.008 102 V CA -0.432 61.905 62.300 0.062 0.000 0.846 102 V CB 1.149 32.967 31.823 -0.008 0.000 1.031 102 V HN 0.874 nan 8.190 nan 0.000 0.441 103 E N 2.951 123.270 120.200 0.198 0.000 2.199 103 E HA 0.667 5.017 4.350 0.000 0.000 0.269 103 E C -1.248 175.472 176.600 0.200 0.000 0.899 103 E CA -0.612 55.901 56.400 0.188 0.000 0.772 103 E CB 2.457 32.267 29.700 0.184 0.000 1.155 103 E HN 0.426 nan 8.360 nan 0.000 0.408 104 V N 4.723 124.717 119.914 0.133 0.000 2.498 104 V HA 0.201 4.321 4.120 0.000 0.000 0.279 104 V C -0.475 175.639 176.094 0.033 0.000 1.048 104 V CA -0.510 61.842 62.300 0.087 0.000 0.967 104 V CB 1.090 32.960 31.823 0.078 0.000 0.988 104 V HN 0.535 nan 8.190 nan 0.000 0.473 105 L N 4.986 126.177 121.223 -0.054 0.000 2.345 105 L HA 0.617 4.957 4.340 0.000 0.000 0.274 105 L C 0.443 177.267 176.870 -0.078 0.000 0.999 105 L CA -0.450 54.240 54.840 -0.250 0.000 0.849 105 L CB 1.033 42.637 42.059 -0.758 0.000 1.220 105 L HN 0.740 nan 8.230 nan 0.000 0.422 106 A N 2.238 125.106 122.820 0.080 0.000 2.401 106 A HA 0.638 4.958 4.320 0.000 0.000 0.259 106 A C 1.145 178.892 177.584 0.272 0.000 1.103 106 A CA 0.391 52.520 52.037 0.154 0.000 0.789 106 A CB 0.692 19.792 19.000 0.168 0.000 1.035 106 A HN 0.877 nan 8.150 nan 0.000 0.491 107 A N 1.918 124.866 122.820 0.213 0.000 1.935 107 A HA 0.131 4.452 4.320 0.000 0.000 0.214 107 A C 1.072 178.753 177.584 0.162 0.000 1.178 107 A CA 1.005 53.170 52.037 0.213 0.000 0.640 107 A CB -0.107 18.986 19.000 0.156 0.000 0.825 107 A HN 0.856 nan 8.150 nan 0.000 0.447 108 Q N -1.709 118.192 119.800 0.169 0.000 2.416 108 Q HA 0.476 4.816 4.340 0.000 0.000 0.279 108 Q C -0.837 175.255 176.000 0.154 0.000 1.101 108 Q CA -0.713 55.178 55.803 0.147 0.000 0.830 108 Q CB 1.200 30.031 28.738 0.156 0.000 1.402 108 Q HN 0.226 nan 8.270 nan 0.000 0.445 109 Q N 0.027 119.891 119.800 0.108 0.000 2.246 109 Q HA 0.249 4.589 4.340 0.000 0.000 0.202 109 Q C -0.510 175.534 176.000 0.074 0.000 0.883 109 Q CA -0.010 55.848 55.803 0.092 0.000 0.952 109 Q CB 0.994 29.767 28.738 0.058 0.000 1.078 109 Q HN 0.365 nan 8.270 nan 0.000 0.493 110 S N -0.654 115.094 115.700 0.080 0.000 2.552 110 S HA 0.416 4.887 4.470 0.000 0.000 0.272 110 S C -2.498 172.072 174.600 -0.050 0.000 1.150 110 S CA -1.210 56.993 58.200 0.005 0.000 0.849 110 S CB 1.134 64.327 63.200 -0.012 0.000 1.113 110 S HN -0.067 nan 8.310 nan 0.000 0.458 111 P HA 0.231 nan 4.420 nan 0.000 0.249 111 P C 0.487 177.624 177.300 -0.272 0.000 1.229 111 P CA 0.514 63.201 63.100 -0.687 0.000 0.788 111 P CB -0.236 30.820 31.700 -1.073 0.000 1.072 119 G N 0.686 109.524 108.800 0.063 0.000 2.647 119 G HA2 0.183 4.143 3.960 0.000 0.000 0.234 119 G HA3 0.183 4.143 3.960 0.000 0.000 0.234 119 G C 1.001 175.965 174.900 0.106 0.000 1.252 119 G CA 0.809 45.951 45.100 0.071 0.000 0.846 119 G HN 0.568 nan 8.290 nan 0.000 0.589 120 T N -1.205 113.437 114.554 0.147 0.000 2.867 120 T HA -0.009 4.342 4.350 0.000 0.000 0.268 120 T C 2.431 177.320 174.700 0.316 0.000 1.057 120 T CA 1.679 63.923 62.100 0.240 0.000 1.136 120 T CB -0.156 68.906 68.868 0.323 0.000 0.874 120 T HN 0.718 nan 8.240 nan 0.000 0.466 121 A N 1.681 124.589 122.820 0.146 0.000 2.016 121 A HA 0.018 4.338 4.320 0.000 0.000 0.217 121 A C 2.194 179.781 177.584 0.006 0.000 1.162 121 A CA 1.102 53.075 52.037 -0.107 0.000 0.662 121 A CB -0.455 18.232 19.000 -0.521 0.000 0.812 121 A HN 0.446 nan 8.150 nan 0.000 0.450 122 D N 0.451 120.875 120.400 0.039 0.000 2.117 122 D HA -0.076 4.564 4.640 0.000 0.000 0.198 122 D C 2.290 178.654 176.300 0.106 0.000 0.982 122 D CA 1.431 55.463 54.000 0.052 0.000 0.828 122 D CB -0.263 40.565 40.800 0.047 0.000 0.967 122 D HN 0.400 nan 8.370 nan 0.000 0.464 123 A N 0.910 123.818 122.820 0.147 0.000 1.883 123 A HA -0.161 4.159 4.320 0.000 0.000 0.217 123 A C 2.585 180.336 177.584 0.277 0.000 1.186 123 A CA 1.403 53.558 52.037 0.197 0.000 0.624 123 A CB -0.822 18.289 19.000 0.185 0.000 0.822 123 A HN 0.140 nan 8.150 nan 0.000 0.444 124 V N -0.188 119.906 119.914 0.300 0.000 2.307 124 V HA -0.226 3.894 4.120 0.000 0.000 0.245 124 V C 2.633 178.937 176.094 0.349 0.000 1.045 124 V CA 2.179 64.723 62.300 0.407 0.000 1.024 124 V CB -0.794 31.276 31.823 0.412 0.000 0.651 124 V HN 0.666 nan 8.190 nan 0.000 0.449 125 R N -0.014 120.600 120.500 0.190 0.000 2.096 125 R HA -0.291 4.049 4.340 0.000 0.000 0.240 125 R C 2.445 178.794 176.300 0.082 0.000 1.139 125 R CA 2.364 58.532 56.100 0.113 0.000 0.952 125 R CB -0.427 29.902 30.300 0.048 0.000 0.854 125 R HN 0.638 nan 8.270 nan 0.000 0.436 126 Q N -0.667 119.170 119.800 0.062 0.000 2.173 126 Q HA -0.225 4.115 4.340 0.000 0.000 0.208 126 Q C 0.349 176.231 176.000 -0.196 0.000 0.989 126 Q CA 1.869 57.640 55.803 -0.055 0.000 0.872 126 Q CB -0.023 28.665 28.738 -0.084 0.000 0.909 126 Q HN 0.564 nan 8.270 nan 0.000 0.420 127 Y N -0.631 119.545 120.300 -0.206 0.000 2.681 127 Y HA 0.095 4.645 4.550 0.000 0.000 0.267 127 Y C 1.135 176.315 175.900 -1.199 0.000 1.166 127 Y CA -0.592 56.980 58.100 -0.880 0.000 1.209 127 Y CB 0.643 38.340 38.460 -1.271 0.000 1.161 127 Y HN 0.172 nan 8.280 nan 0.000 0.534 128 L N 0.855 121.893 121.223 -0.308 0.000 2.042 128 L HA -0.249 4.091 4.340 0.000 0.000 0.210 128 L C 2.369 179.145 176.870 -0.156 0.000 1.076 128 L CA 1.993 56.780 54.840 -0.087 0.000 0.749 128 L CB -1.102 41.004 42.059 0.078 0.000 0.893 128 L HN 0.633 nan 8.230 nan 0.000 0.432 129 W N -0.948 120.286 121.300 -0.110 0.000 2.350 129 W HA -0.222 4.438 4.660 0.000 0.000 0.289 129 W C 1.995 178.472 176.519 -0.070 0.000 1.215 129 W CA 0.558 57.858 57.345 -0.075 0.000 1.236 129 W CB -1.267 28.135 29.460 -0.097 0.000 1.130 129 W HN 0.159 nan 8.180 nan 0.000 0.541 130 L N -0.421 120.109 121.223 -1.155 0.000 2.130 130 L HA -0.026 4.314 4.340 0.000 0.000 0.200 130 L C 2.906 179.591 176.870 -0.308 0.000 1.075 130 L CA 1.077 55.329 54.840 -0.981 0.000 0.768 130 L CB -0.805 40.275 42.059 -1.632 0.000 0.933 130 L HN -0.223 nan 8.230 nan 0.000 0.451 131 F N 0.676 120.485 119.950 -0.235 0.000 2.091 131 F HA -0.342 4.185 4.527 0.000 0.000 0.299 131 F C 2.601 178.572 175.800 0.286 0.000 1.103 131 F CA 1.528 59.548 58.000 0.034 0.000 1.228 131 F CB -0.379 38.427 39.000 -0.324 0.000 0.984 131 F HN 0.270 nan 8.300 nan 0.000 0.477 132 E N 0.951 121.344 120.200 0.322 0.000 2.130 132 E HA -0.285 4.065 4.350 0.000 0.000 0.196 132 E C 1.741 178.486 176.600 0.242 0.000 0.998 132 E CA 1.576 58.159 56.400 0.305 0.000 0.806 132 E CB -0.123 29.691 29.700 0.190 0.000 0.738 132 E HN 0.300 nan 8.360 nan 0.000 0.459 133 E N 0.045 120.329 120.200 0.140 0.000 2.409 133 E HA -0.049 4.301 4.350 0.000 0.000 0.198 133 E C -0.205 176.370 176.600 -0.042 0.000 1.024 133 E CA 0.435 56.845 56.400 0.017 0.000 0.861 133 E CB -0.031 29.623 29.700 -0.077 0.000 0.788 133 E HN 0.348 nan 8.360 nan 0.000 0.521 134 H N -0.393 118.806 119.070 0.215 0.000 2.548 134 H HA 0.131 4.687 4.556 0.000 0.000 0.331 134 H C 0.111 175.519 175.328 0.134 0.000 1.093 134 H CA 0.394 56.565 56.048 0.206 0.000 1.367 134 H CB 1.077 31.023 29.762 0.305 0.000 1.455 134 H HN -0.020 nan 8.280 nan 0.000 0.519 135 T N 0.794 115.457 114.554 0.181 0.000 3.688 135 T HA 0.368 4.718 4.350 0.000 0.000 0.307 135 T C 0.453 175.187 174.700 0.056 0.000 1.382 135 T CA -0.768 61.389 62.100 0.095 0.000 1.136 135 T CB -1.502 67.406 68.868 0.067 0.000 1.207 135 T HN 0.355 nan 8.240 nan 0.000 0.854 136 V N 0.778 120.693 119.914 0.001 0.000 2.960 136 V HA 0.558 4.678 4.120 0.000 0.000 0.315 136 V C 1.026 177.018 176.094 -0.171 0.000 1.087 136 V CA -1.281 60.962 62.300 -0.096 0.000 0.982 136 V CB 1.626 33.352 31.823 -0.161 0.000 1.039 136 V HN 0.504 nan 8.190 nan 0.000 0.437 137 L N 0.084 121.214 121.223 -0.154 0.000 2.131 137 L HA 0.307 4.647 4.340 0.000 0.000 0.206 137 L C 0.745 177.486 176.870 -0.214 0.000 1.087 137 L CA 1.212 55.971 54.840 -0.135 0.000 0.767 137 L CB -0.109 41.904 42.059 -0.077 0.000 0.917 137 L HN 0.805 nan 8.230 nan 0.000 0.441 138 E N -2.327 117.693 120.200 -0.301 0.000 2.429 138 E HA 0.426 4.777 4.350 0.000 0.000 0.276 138 E C -1.662 174.660 176.600 -0.464 0.000 0.953 138 E CA -0.567 55.607 56.400 -0.376 0.000 0.787 138 E CB 1.662 31.171 29.700 -0.319 0.000 1.307 138 E HN -0.094 nan 8.360 nan 0.000 0.458 139 Y N 0.657 120.851 120.300 -0.177 0.000 2.352 139 Y HA 0.403 4.953 4.550 0.000 0.000 0.339 139 Y C -0.351 175.387 175.900 -0.269 0.000 0.992 139 Y CA -0.952 57.022 58.100 -0.209 0.000 1.100 139 Y CB 1.311 39.649 38.460 -0.203 0.000 1.192 139 Y HN 0.192 nan 8.280 nan 0.000 0.458 140 L N 5.603 126.749 121.223 -0.128 0.000 2.257 140 L HA 0.434 4.774 4.340 0.000 0.000 0.290 140 L C -1.199 175.537 176.870 -0.224 0.000 1.044 140 L CA -0.744 53.961 54.840 -0.225 0.000 0.810 140 L CB 0.346 42.232 42.059 -0.288 0.000 1.193 140 L HN 0.595 nan 8.230 nan 0.000 0.425 141 I N 6.990 127.429 120.570 -0.219 0.000 2.307 141 I HA 0.279 4.449 4.170 0.000 0.000 0.289 141 I C -0.133 175.826 176.117 -0.263 0.000 1.021 141 I CA -0.382 60.767 61.300 -0.251 0.000 1.224 141 I CB 1.135 38.965 38.000 -0.283 0.000 1.376 141 I HN 0.502 nan 8.210 nan 0.000 0.470 142 L N 6.217 127.313 121.223 -0.212 0.000 2.295 142 L HA 0.708 5.048 4.340 0.000 0.000 0.281 142 L C 0.183 177.004 176.870 -0.081 0.000 1.018 142 L CA -0.348 54.404 54.840 -0.148 0.000 0.841 142 L CB 1.481 43.481 42.059 -0.099 0.000 1.218 142 L HN 0.693 nan 8.230 nan 0.000 0.424 143 A N 2.638 125.410 122.820 -0.080 0.000 2.374 143 A HA 0.966 5.286 4.320 0.000 0.000 0.317 143 A C 0.118 177.747 177.584 0.074 0.000 1.094 143 A CA -0.077 51.957 52.037 -0.005 0.000 0.765 143 A CB 1.692 20.693 19.000 0.001 0.000 1.268 143 A HN 0.869 nan 8.150 nan 0.000 0.438 144 G N 1.095 109.939 108.800 0.074 0.000 2.699 144 G HA2 0.220 4.180 3.960 0.000 0.000 0.686 144 G HA3 0.220 4.180 3.960 0.000 0.000 0.686 144 G C -1.134 173.763 174.900 -0.005 0.000 1.301 144 G CA -0.243 44.902 45.100 0.075 0.000 0.816 144 G HN 1.287 nan 8.290 nan 0.000 0.595 145 D N 1.085 121.345 120.400 -0.233 0.000 2.412 145 D HA 0.626 5.266 4.640 0.000 0.000 0.224 145 D C 0.069 175.987 176.300 -0.637 0.000 1.093 145 D CA -0.376 53.459 54.000 -0.274 0.000 0.850 145 D CB 0.766 41.454 40.800 -0.187 0.000 1.046 145 D HN 0.561 nan 8.370 nan 0.000 0.507 146 H N 1.150 120.064 119.070 -0.259 0.000 2.930 146 H HA 0.321 4.877 4.556 0.000 0.000 0.371 146 H C -0.626 174.488 175.328 -0.355 0.000 1.169 146 H CA -0.802 54.926 56.048 -0.532 0.000 1.157 146 H CB 1.969 30.985 29.762 -1.243 0.000 1.789 146 H HN 0.230 nan 8.280 nan 0.000 0.547 147 L N 3.816 124.822 121.223 -0.361 0.000 2.276 147 L HA 0.281 4.621 4.340 0.000 0.000 0.286 147 L C -1.066 175.569 176.870 -0.393 0.000 1.061 147 L CA -0.357 54.193 54.840 -0.484 0.000 0.807 147 L CB 0.096 41.874 42.059 -0.469 0.000 1.177 147 L HN 0.689 nan 8.230 nan 0.000 0.429 148 Y N 2.133 122.052 120.300 -0.635 0.000 2.673 148 Y HA 0.358 4.908 4.550 0.000 0.000 0.357 148 Y C -1.485 174.438 175.900 0.040 0.000 1.211 148 Y CA -1.299 56.692 58.100 -0.181 0.000 1.307 148 Y CB 0.660 39.122 38.460 0.003 0.000 1.384 148 Y HN 0.542 nan 8.280 nan 0.000 0.499 149 R N 5.160 125.843 120.500 0.306 0.000 2.445 149 R HA 0.829 5.169 4.340 0.000 0.000 0.308 149 R C -1.503 174.907 176.300 0.184 0.000 0.961 149 R CA -0.860 55.313 56.100 0.122 0.000 0.862 149 R CB 1.571 31.982 30.300 0.185 0.000 1.144 149 R HN 1.023 nan 8.270 nan 0.000 0.447 150 M N 3.114 122.685 119.600 -0.049 0.000 2.470 150 M HA 0.244 4.724 4.480 0.000 0.000 0.285 150 M C -1.981 174.113 176.300 -0.344 0.000 1.213 150 M CA -0.706 54.582 55.300 -0.021 0.000 0.901 150 M CB 2.402 35.128 32.600 0.210 0.000 1.718 150 M HN 0.671 nan 8.290 nan 0.000 0.469 151 D N 1.990 122.293 120.400 -0.161 0.000 2.467 151 D HA 0.245 4.885 4.640 0.000 0.000 0.220 151 D C -0.263 176.024 176.300 -0.022 0.000 1.103 151 D CA -0.042 53.877 54.000 -0.135 0.000 0.886 151 D CB 0.249 41.034 40.800 -0.025 0.000 1.025 151 D HN 0.571 nan 8.370 nan 0.000 0.514 152 Y N 1.668 122.038 120.300 0.117 0.000 2.651 152 Y HA -0.070 4.480 4.550 0.000 0.000 0.296 152 Y C 1.767 177.713 175.900 0.078 0.000 1.150 152 Y CA 0.212 58.403 58.100 0.152 0.000 1.348 152 Y CB 0.069 38.607 38.460 0.130 0.000 0.983 152 Y HN 0.486 nan 8.280 nan 0.000 0.555 153 E N 0.547 120.839 120.200 0.154 0.000 2.107 153 E HA -0.146 4.204 4.350 0.000 0.000 0.191 153 E C 1.863 178.490 176.600 0.045 0.000 0.982 153 E CA 0.751 57.195 56.400 0.073 0.000 0.809 153 E CB -0.003 29.724 29.700 0.046 0.000 0.756 153 E HN 0.468 nan 8.360 nan 0.000 0.459 154 K N 0.143 120.584 120.400 0.068 0.000 2.155 154 K HA -0.091 4.229 4.320 0.000 0.000 0.203 154 K C 1.953 178.495 176.600 -0.096 0.000 1.052 154 K CA 0.652 56.975 56.287 0.061 0.000 0.948 154 K CB -0.105 32.499 32.500 0.175 0.000 0.728 154 K HN 0.072 nan 8.250 nan 0.000 0.448 155 F N 1.903 121.581 119.950 -0.453 0.000 2.186 155 F HA -0.059 4.469 4.527 0.000 0.000 0.299 155 F C 1.680 177.251 175.800 -0.382 0.000 1.090 155 F CA 1.009 58.484 58.000 -0.874 0.000 1.307 155 F CB -0.144 38.546 39.000 -0.517 0.000 1.019 155 F HN -0.129 nan 8.300 nan 0.000 0.489 156 I N -0.223 120.198 120.570 -0.250 0.000 2.761 156 I HA -0.189 3.981 4.170 0.000 0.000 0.261 156 I C 2.399 178.447 176.117 -0.116 0.000 1.198 156 I CA 0.804 61.936 61.300 -0.281 0.000 1.482 156 I CB -0.453 37.435 38.000 -0.187 0.000 1.100 156 I HN 0.263 nan 8.210 nan 0.000 0.445 157 Q N 1.407 121.163 119.800 -0.072 0.000 2.049 157 Q HA -0.167 4.173 4.340 0.000 0.000 0.198 157 Q C 2.407 178.403 176.000 -0.007 0.000 0.971 157 Q CA 1.635 57.425 55.803 -0.021 0.000 0.833 157 Q CB -0.028 28.714 28.738 0.006 0.000 0.896 157 Q HN 0.488 nan 8.270 nan 0.000 0.434 158 A N 0.233 123.051 122.820 -0.003 0.000 1.908 158 A HA -0.277 4.044 4.320 0.000 0.000 0.218 158 A C 1.792 179.394 177.584 0.030 0.000 1.181 158 A CA 1.998 54.070 52.037 0.059 0.000 0.627 158 A CB -1.077 18.024 19.000 0.169 0.000 0.818 158 A HN 0.706 nan 8.150 nan 0.000 0.445 159 H N -0.648 118.344 119.070 -0.130 0.000 2.387 159 H HA -0.028 4.528 4.556 0.000 0.000 0.299 159 H C 2.246 177.516 175.328 -0.097 0.000 1.090 159 H CA 2.000 57.962 56.048 -0.144 0.000 1.332 159 H CB -0.034 29.555 29.762 -0.289 0.000 1.386 159 H HN 0.450 nan 8.280 nan 0.000 0.516 160 R N 0.084 120.549 120.500 -0.059 0.000 2.075 160 R HA -0.041 4.300 4.340 0.000 0.000 0.226 160 R C 2.297 178.541 176.300 -0.093 0.000 1.114 160 R CA 1.398 57.445 56.100 -0.089 0.000 0.972 160 R CB -0.010 30.279 30.300 -0.018 0.000 0.869 160 R HN 0.532 nan 8.270 nan 0.000 0.437 161 E N -0.010 120.160 120.200 -0.051 0.000 2.204 161 E HA -0.135 4.215 4.350 0.000 0.000 0.195 161 E C 1.442 178.016 176.600 -0.044 0.000 0.990 161 E CA 1.626 58.006 56.400 -0.033 0.000 0.821 161 E CB 0.009 29.706 29.700 -0.004 0.000 0.750 161 E HN 0.399 nan 8.360 nan 0.000 0.477 162 T N -2.089 112.426 114.554 -0.065 0.000 3.144 162 T HA 0.063 4.413 4.350 0.000 0.000 0.249 162 T C 0.198 174.837 174.700 -0.102 0.000 1.089 162 T CA 0.131 62.194 62.100 -0.061 0.000 0.989 162 T CB -0.037 68.811 68.868 -0.034 0.000 0.992 162 T HN -0.066 nan 8.240 nan 0.000 0.540 163 D N 1.153 121.468 120.400 -0.142 0.000 2.702 163 D HA -0.146 4.495 4.640 0.000 0.000 0.233 163 D C 0.362 176.551 176.300 -0.185 0.000 1.164 163 D CA 0.759 54.666 54.000 -0.155 0.000 0.638 163 D CB -1.241 39.509 40.800 -0.084 0.000 1.041 163 D HN 0.905 nan 8.370 nan 0.000 0.422 164 A N -0.218 122.418 122.820 -0.307 0.000 2.272 164 A HA 0.363 4.683 4.320 0.000 0.000 0.275 164 A C 1.244 178.686 177.584 -0.237 0.000 1.096 164 A CA -0.114 51.778 52.037 -0.241 0.000 0.822 164 A CB 0.640 19.524 19.000 -0.193 0.000 1.088 164 A HN 0.199 nan 8.150 nan 0.000 0.495 165 D N -0.644 119.736 120.400 -0.033 0.000 2.324 165 D HA 0.203 4.843 4.640 0.000 0.000 0.212 165 D C -0.086 176.335 176.300 0.202 0.000 0.984 165 D CA 1.230 55.270 54.000 0.066 0.000 0.885 165 D CB 0.353 41.185 40.800 0.054 0.000 0.996 165 D HN 0.461 nan 8.370 nan 0.000 0.505 166 I N 0.589 121.273 120.570 0.191 0.000 2.610 166 I HA 0.125 4.295 4.170 0.000 0.000 0.289 166 I C -0.938 175.321 176.117 0.238 0.000 1.163 166 I CA -0.333 61.090 61.300 0.205 0.000 1.044 166 I CB 2.625 40.691 38.000 0.110 0.000 1.251 166 I HN -0.381 nan 8.210 nan 0.000 0.424 167 T N 5.321 120.031 114.554 0.259 0.000 2.779 167 T HA 0.490 4.840 4.350 0.000 0.000 0.280 167 T C -0.278 174.651 174.700 0.381 0.000 0.987 167 T CA -0.467 61.797 62.100 0.273 0.000 0.966 167 T CB 1.759 70.725 68.868 0.163 0.000 0.933 167 T HN 0.198 nan 8.240 nan 0.000 0.442 168 V N 3.062 123.227 119.914 0.420 0.000 2.334 168 V HA 0.588 4.708 4.120 0.000 0.000 0.281 168 V C 0.647 176.925 176.094 0.307 0.000 1.016 168 V CA -1.296 61.272 62.300 0.448 0.000 0.832 168 V CB 0.951 33.010 31.823 0.394 0.000 0.999 168 V HN 1.103 nan 8.190 nan 0.000 0.439 169 A N 4.285 127.184 122.820 0.132 0.000 2.548 169 A HA 0.572 4.892 4.320 0.000 0.000 0.247 169 A C 0.615 178.095 177.584 -0.173 0.000 1.067 169 A CA 0.558 52.492 52.037 -0.170 0.000 0.757 169 A CB 0.047 18.708 19.000 -0.564 0.000 0.996 169 A HN 1.425 nan 8.150 nan 0.000 0.504 170 A N 2.764 125.498 122.820 -0.144 0.000 2.318 170 A HA 0.606 4.926 4.320 0.000 0.000 0.317 170 A C -0.671 176.771 177.584 -0.236 0.000 1.159 170 A CA -0.506 51.425 52.037 -0.176 0.000 0.799 170 A CB 0.730 19.672 19.000 -0.098 0.000 1.194 170 A HN 1.263 nan 8.150 nan 0.000 0.479 171 L N 5.395 126.432 121.223 -0.310 0.000 2.272 171 L HA 0.540 4.880 4.340 0.000 0.000 0.289 171 L C -2.183 174.582 176.870 -0.175 0.000 1.032 171 L CA -1.882 52.770 54.840 -0.313 0.000 0.810 171 L CB 1.232 42.948 42.059 -0.572 0.000 1.205 171 L HN 0.452 nan 8.230 nan 0.000 0.422 172 P HA 0.213 nan 4.420 nan 0.000 0.271 172 P C -1.014 176.285 177.300 -0.002 0.000 1.218 172 P CA -0.318 62.750 63.100 -0.053 0.000 0.780 172 P CB 1.262 32.923 31.700 -0.064 0.000 0.901 173 M N 1.547 121.187 119.600 0.067 0.000 2.534 173 M HA 0.203 4.684 4.480 0.000 0.000 0.280 173 M C -1.156 175.252 176.300 0.179 0.000 1.217 173 M CA -0.713 54.655 55.300 0.113 0.000 0.893 173 M CB 2.413 35.092 32.600 0.132 0.000 1.730 173 M HN 0.324 nan 8.290 nan 0.000 0.483 174 D N 0.774 121.257 120.400 0.139 0.000 2.411 174 D HA 0.084 4.724 4.640 0.000 0.000 0.251 174 D C 0.432 176.809 176.300 0.128 0.000 1.201 174 D CA -0.144 53.951 54.000 0.158 0.000 0.996 174 D CB 0.598 41.453 40.800 0.092 0.000 1.101 174 D HN 0.743 nan 8.370 nan 0.000 0.504 175 E N -0.491 119.789 120.200 0.132 0.000 2.204 175 E HA -0.188 4.162 4.350 0.000 0.000 0.194 175 E C 1.468 177.983 176.600 -0.142 0.000 0.989 175 E CA 0.877 57.221 56.400 -0.094 0.000 0.824 175 E CB 0.153 29.901 29.700 0.080 0.000 0.756 175 E HN 0.384 nan 8.360 nan 0.000 0.477 176 K N 0.108 120.480 120.400 -0.047 0.000 1.985 176 K HA -0.148 4.173 4.320 0.000 0.000 0.210 176 K C 2.325 178.877 176.600 -0.080 0.000 1.047 176 K CA 1.516 57.772 56.287 -0.051 0.000 0.932 176 K CB -0.141 32.351 32.500 -0.014 0.000 0.716 176 K HN 0.056 nan 8.250 nan 0.000 0.439 177 R N 0.474 120.946 120.500 -0.047 0.000 2.090 177 R HA -0.004 4.337 4.340 0.000 0.000 0.228 177 R C 2.489 178.742 176.300 -0.079 0.000 1.110 177 R CA 0.894 56.966 56.100 -0.047 0.000 0.973 177 R CB -0.421 29.915 30.300 0.061 0.000 0.869 177 R HN 0.201 nan 8.270 nan 0.000 0.440 178 A N 0.669 123.431 122.820 -0.096 0.000 1.915 178 A HA -0.274 4.047 4.320 0.000 0.000 0.220 178 A C 2.208 179.656 177.584 -0.228 0.000 1.198 178 A CA 2.375 54.302 52.037 -0.183 0.000 0.647 178 A CB -1.238 17.407 19.000 -0.591 0.000 0.825 178 A HN 0.352 nan 8.150 nan 0.000 0.456 179 T N -1.117 113.262 114.554 -0.291 0.000 3.077 179 T HA 0.140 4.491 4.350 0.000 0.000 0.269 179 T C 1.404 176.007 174.700 -0.162 0.000 1.146 179 T CA 1.474 63.443 62.100 -0.218 0.000 1.091 179 T CB -0.446 68.307 68.868 -0.190 0.000 0.892 179 T HN 0.574 nan 8.240 nan 0.000 0.533 180 A N -0.727 121.964 122.820 -0.215 0.000 2.220 180 A HA 0.488 4.809 4.320 0.000 0.000 0.211 180 A C 0.302 177.650 177.584 -0.394 0.000 1.176 180 A CA -0.080 51.760 52.037 -0.329 0.000 0.834 180 A CB 0.129 18.844 19.000 -0.475 0.000 0.868 180 A HN 0.428 nan 8.150 nan 0.000 0.488 181 F N -1.155 118.784 119.950 -0.019 0.000 2.671 181 F HA 0.599 5.126 4.527 0.000 0.000 0.373 181 F C 1.111 176.925 175.800 0.023 0.000 1.122 181 F CA -1.276 56.730 58.000 0.011 0.000 1.082 181 F CB 0.600 39.605 39.000 0.010 0.000 1.399 181 F HN -0.049 nan 8.300 nan 0.000 0.509 182 G N 2.105 111.103 108.800 0.330 0.000 2.530 182 G HA2 0.485 4.445 3.960 0.000 0.000 0.313 182 G HA3 0.485 4.445 3.960 0.000 0.000 0.313 182 G C -0.531 174.481 174.900 0.186 0.000 0.971 182 G CA -0.327 44.907 45.100 0.222 0.000 1.237 182 G HN 0.379 nan 8.290 nan 0.000 0.446 183 L N 1.620 122.932 121.223 0.148 0.000 2.466 183 L HA 0.553 4.893 4.340 0.000 0.000 0.257 183 L C 0.635 177.519 176.870 0.023 0.000 1.189 183 L CA -0.291 54.611 54.840 0.104 0.000 0.813 183 L CB 1.062 43.200 42.059 0.131 0.000 1.118 183 L HN 0.320 nan 8.230 nan 0.000 0.471 184 M N 1.414 120.971 119.600 -0.072 0.000 2.518 184 M HA 0.445 4.925 4.480 0.000 0.000 0.300 184 M C -0.887 175.299 176.300 -0.191 0.000 1.175 184 M CA -0.601 54.517 55.300 -0.304 0.000 0.890 184 M CB 2.661 34.990 32.600 -0.450 0.000 1.710 184 M HN 0.356 nan 8.290 nan 0.000 0.453 185 K N 3.382 123.642 120.400 -0.232 0.000 2.323 185 K HA 0.695 5.015 4.320 0.000 0.000 0.259 185 K C -1.117 175.397 176.600 -0.144 0.000 0.947 185 K CA -0.525 55.682 56.287 -0.134 0.000 0.819 185 K CB 1.392 33.845 32.500 -0.078 0.000 1.109 185 K HN 0.786 nan 8.250 nan 0.000 0.429 186 I N -0.354 120.151 120.570 -0.108 0.000 3.660 186 I HA 0.574 4.744 4.170 0.000 0.000 0.285 186 I C -0.405 175.677 176.117 -0.058 0.000 1.266 186 I CA -0.857 60.394 61.300 -0.082 0.000 0.987 186 I CB 1.103 39.063 38.000 -0.068 0.000 1.417 186 I HN 0.601 nan 8.210 nan 0.000 0.590 187 D N -0.873 119.502 120.400 -0.040 0.000 2.585 187 D HA 0.150 4.790 4.640 0.000 0.000 0.254 187 D C 0.443 176.726 176.300 -0.029 0.000 1.067 187 D CA -0.487 53.494 54.000 -0.031 0.000 1.090 187 D CB 0.592 41.381 40.800 -0.019 0.000 1.408 187 D HN 0.780 nan 8.370 nan 0.000 0.554 188 E N -0.332 119.854 120.200 -0.024 0.000 2.233 188 E HA -0.285 4.065 4.350 0.000 0.000 0.199 188 E C 0.704 177.293 176.600 -0.017 0.000 1.004 188 E CA 1.548 57.934 56.400 -0.023 0.000 0.819 188 E CB -0.397 29.292 29.700 -0.018 0.000 0.738 188 E HN 0.607 nan 8.360 nan 0.000 0.478 189 E N -0.195 119.998 120.200 -0.013 0.000 2.479 189 E HA 0.151 4.501 4.350 0.000 0.000 0.193 189 E C 1.151 177.750 176.600 -0.001 0.000 1.049 189 E CA 0.184 56.581 56.400 -0.006 0.000 0.870 189 E CB 0.636 30.334 29.700 -0.002 0.000 0.944 189 E HN 0.489 nan 8.360 nan 0.000 0.492 190 G N 2.681 111.476 108.800 -0.009 0.000 2.205 190 G HA2 -0.395 3.565 3.960 0.000 0.000 0.261 190 G HA3 -0.395 3.565 3.960 0.000 0.000 0.261 190 G C 0.507 175.408 174.900 0.001 0.000 0.980 190 G CA 0.341 45.437 45.100 -0.006 0.000 0.632 190 G HN 0.316 nan 8.290 nan 0.000 0.533 191 R N 1.061 121.563 120.500 0.004 0.000 2.421 191 R HA 0.420 4.760 4.340 0.000 0.000 0.305 191 R C 0.843 177.140 176.300 -0.006 0.000 1.039 191 R CA -0.451 55.657 56.100 0.012 0.000 1.003 191 R CB -0.076 30.233 30.300 0.015 0.000 0.959 191 R HN 0.339 nan 8.270 nan 0.000 0.427 192 I N 7.235 127.799 120.570 -0.009 0.000 2.683 192 I HA -0.068 4.102 4.170 0.000 0.000 0.286 192 I C 1.484 177.585 176.117 -0.026 0.000 1.175 192 I CA 0.417 61.668 61.300 -0.081 0.000 1.429 192 I CB 0.677 38.589 38.000 -0.148 0.000 1.371 192 I HN 0.760 nan 8.210 nan 0.000 0.569 193 I N 1.422 121.956 120.570 -0.059 0.000 4.403 193 I HA 0.450 4.620 4.170 0.000 0.000 0.331 193 I C 0.371 176.511 176.117 0.038 0.000 1.327 193 I CA 0.014 61.322 61.300 0.013 0.000 1.175 193 I CB 0.647 38.650 38.000 0.005 0.000 1.165 193 I HN 0.587 nan 8.210 nan 0.000 0.413 194 E N 0.754 120.921 120.200 -0.056 0.000 2.392 194 E HA 0.587 4.937 4.350 0.000 0.000 0.279 194 E C -1.963 174.549 176.600 -0.147 0.000 0.964 194 E CA -0.623 55.794 56.400 0.029 0.000 0.777 194 E CB 2.649 32.365 29.700 0.026 0.000 1.249 194 E HN 0.062 nan 8.360 nan 0.000 0.449 195 F N 0.570 120.543 119.950 0.038 0.000 2.603 195 F HA 0.838 5.365 4.527 0.000 0.000 0.317 195 F C -0.450 175.378 175.800 0.048 0.000 1.066 195 F CA -0.495 57.531 58.000 0.044 0.000 0.941 195 F CB 2.555 41.575 39.000 0.033 0.000 1.291 195 F HN 0.476 nan 8.300 nan 0.000 0.472 196 A N 1.280 124.242 122.820 0.238 0.000 2.511 196 A HA 0.494 4.815 4.320 0.000 0.000 0.292 196 A C -1.467 176.198 177.584 0.135 0.000 1.045 196 A CA -0.788 51.341 52.037 0.153 0.000 0.870 196 A CB 0.868 19.933 19.000 0.109 0.000 1.361 196 A HN 0.529 nan 8.150 nan 0.000 0.396 197 E N 1.914 122.184 120.200 0.116 0.000 2.265 197 E HA 0.200 4.550 4.350 0.000 0.000 0.272 197 E C -0.369 176.270 176.600 0.064 0.000 1.067 197 E CA -0.008 56.453 56.400 0.101 0.000 0.900 197 E CB 0.505 30.257 29.700 0.086 0.000 1.017 197 E HN 0.541 nan 8.360 nan 0.000 0.431 198 K N 1.165 121.598 120.400 0.055 0.000 3.540 198 K HA -0.173 4.147 4.320 0.000 0.000 0.274 198 K C -2.351 174.243 176.600 -0.009 0.000 0.890 198 K CA 0.400 56.688 56.287 0.001 0.000 0.701 198 K CB -1.500 30.990 32.500 -0.017 0.000 1.523 198 K HN 0.432 nan 8.250 nan 0.000 0.450 199 P HA 0.051 nan 4.420 nan 0.000 0.274 199 P C -0.268 177.014 177.300 -0.031 0.000 1.246 199 P CA -0.130 62.971 63.100 0.001 0.000 0.795 199 P CB 0.949 32.666 31.700 0.028 0.000 1.006 200 Q N -0.804 118.988 119.800 -0.013 0.000 2.831 200 Q HA 0.517 4.857 4.340 0.000 0.000 0.322 200 Q C 0.478 176.481 176.000 0.004 0.000 0.923 200 Q CA -0.637 55.154 55.803 -0.020 0.000 0.767 200 Q CB 1.101 29.826 28.738 -0.022 0.000 1.469 200 Q HN 0.683 nan 8.270 nan 0.000 0.496 201 G N 0.904 109.707 108.800 0.005 0.000 2.627 201 G HA2 -0.399 3.561 3.960 0.000 0.000 0.312 201 G HA3 -0.399 3.561 3.960 0.000 0.000 0.312 201 G C 0.437 175.356 174.900 0.033 0.000 1.299 201 G CA 1.014 46.125 45.100 0.018 0.000 0.989 201 G HN 0.663 nan 8.290 nan 0.000 0.547 202 E N 0.178 120.397 120.200 0.032 0.000 2.409 202 E HA 0.040 4.390 4.350 0.000 0.000 0.198 202 E C 2.408 179.036 176.600 0.047 0.000 1.024 202 E CA 1.442 57.864 56.400 0.038 0.000 0.861 202 E CB 0.047 29.765 29.700 0.029 0.000 0.788 202 E HN 0.565 nan 8.360 nan 0.000 0.521 203 Q N -0.411 119.417 119.800 0.046 0.000 2.165 203 Q HA -0.030 4.310 4.340 0.000 0.000 0.197 203 Q C 1.946 177.994 176.000 0.080 0.000 0.952 203 Q CA 0.352 56.188 55.803 0.055 0.000 0.848 203 Q CB 0.034 28.797 28.738 0.043 0.000 0.931 203 Q HN 0.310 nan 8.270 nan 0.000 0.470 204 L N 1.155 122.419 121.223 0.069 0.000 2.017 204 L HA -0.205 4.135 4.340 0.000 0.000 0.208 204 L C 2.086 179.115 176.870 0.266 0.000 1.073 204 L CA 1.826 56.718 54.840 0.086 0.000 0.745 204 L CB -0.483 41.558 42.059 -0.029 0.000 0.894 204 L HN 0.229 nan 8.230 nan 0.000 0.432 205 Q N -0.153 119.767 119.800 0.200 0.000 2.226 205 Q HA -0.080 4.261 4.340 0.000 0.000 0.204 205 Q C 2.220 178.298 176.000 0.130 0.000 0.975 205 Q CA 1.435 57.359 55.803 0.202 0.000 0.866 205 Q CB -0.671 28.135 28.738 0.112 0.000 0.915 205 Q HN 0.695 nan 8.270 nan 0.000 0.440 206 A N 0.045 122.932 122.820 0.112 0.000 2.067 206 A HA -0.047 4.273 4.320 0.000 0.000 0.217 206 A C 1.961 179.583 177.584 0.064 0.000 1.156 206 A CA 0.751 52.828 52.037 0.066 0.000 0.683 206 A CB -0.098 18.935 19.000 0.055 0.000 0.808 206 A HN 0.153 nan 8.150 nan 0.000 0.455 207 M N -0.093 119.591 119.600 0.141 0.000 2.288 207 M HA 0.072 4.552 4.480 0.000 0.000 0.266 207 M C 0.997 177.308 176.300 0.018 0.000 1.072 207 M CA 0.547 55.926 55.300 0.133 0.000 1.132 207 M CB -1.222 31.527 32.600 0.249 0.000 1.386 207 M HN 0.397 nan 8.290 nan 0.000 0.432 208 K N 2.518 122.853 120.400 -0.109 0.000 2.476 208 K HA 0.054 4.374 4.320 0.000 0.000 0.273 208 K C -0.420 175.959 176.600 -0.368 0.000 1.056 208 K CA 0.087 55.953 56.287 -0.703 0.000 1.150 208 K CB 0.338 32.469 32.500 -0.615 0.000 0.838 208 K HN 0.126 nan 8.250 nan 0.000 0.486 209 V N 0.264 119.953 119.914 -0.375 0.000 3.145 209 V HA 0.441 4.561 4.120 0.000 0.000 0.311 209 V C -0.832 175.143 176.094 -0.199 0.000 1.238 209 V CA -0.935 61.237 62.300 -0.213 0.000 1.066 209 V CB 1.765 33.497 31.823 -0.150 0.000 1.144 209 V HN 0.777 nan 8.190 nan 0.000 0.465 210 D N 0.335 120.654 120.400 -0.135 0.000 2.473 210 D HA 0.385 5.025 4.640 0.000 0.000 0.226 210 D C 1.266 177.509 176.300 -0.096 0.000 1.089 210 D CA 0.320 54.254 54.000 -0.110 0.000 0.883 210 D CB 1.027 41.776 40.800 -0.084 0.000 1.029 210 D HN 0.806 nan 8.370 nan 0.000 0.517 211 T N 0.065 114.559 114.554 -0.101 0.000 2.946 211 T HA -0.167 4.183 4.350 0.000 0.000 0.271 211 T C 1.790 176.443 174.700 -0.079 0.000 1.104 211 T CA 1.010 63.056 62.100 -0.090 0.000 1.114 211 T CB -0.319 68.497 68.868 -0.087 0.000 0.867 211 T HN 0.324 nan 8.240 nan 0.000 0.513 212 T N 2.394 116.906 114.554 -0.071 0.000 2.849 212 T HA -0.009 4.341 4.350 0.000 0.000 0.270 212 T C 1.796 176.463 174.700 -0.056 0.000 1.066 212 T CA 0.663 62.727 62.100 -0.060 0.000 1.130 212 T CB -0.325 68.512 68.868 -0.052 0.000 0.864 212 T HN 0.319 nan 8.240 nan 0.000 0.481 213 I N 1.027 121.563 120.570 -0.056 0.000 2.286 213 I HA -0.060 4.111 4.170 0.000 0.000 0.248 213 I C 2.094 178.183 176.117 -0.046 0.000 1.115 213 I CA 1.339 62.611 61.300 -0.046 0.000 1.392 213 I CB -1.063 36.909 38.000 -0.047 0.000 1.065 213 I HN 0.320 nan 8.210 nan 0.000 0.418 214 L N -0.175 121.011 121.223 -0.062 0.000 2.554 214 L HA 0.121 4.461 4.340 0.000 0.000 0.226 214 L C 1.566 178.379 176.870 -0.094 0.000 1.137 214 L CA 0.812 55.608 54.840 -0.073 0.000 0.863 214 L CB -0.219 41.783 42.059 -0.094 0.000 0.985 214 L HN 0.501 nan 8.230 nan 0.000 0.451 215 G N -0.677 108.073 108.800 -0.083 0.000 2.273 215 G HA2 -0.149 3.811 3.960 0.000 0.000 0.162 215 G HA3 -0.149 3.811 3.960 0.000 0.000 0.162 215 G C 0.097 174.944 174.900 -0.088 0.000 1.006 215 G CA -0.653 44.396 45.100 -0.085 0.000 0.704 215 G HN 0.065 nan 8.290 nan 0.000 0.487 216 L N 2.268 123.438 121.223 -0.089 0.000 2.453 216 L HA 0.401 4.741 4.340 0.000 0.000 0.261 216 L C 0.413 177.246 176.870 -0.062 0.000 1.179 216 L CA -0.656 54.135 54.840 -0.081 0.000 0.813 216 L CB 0.602 42.612 42.059 -0.082 0.000 1.110 216 L HN 0.411 nan 8.230 nan 0.000 0.466 217 D N 0.456 120.823 120.400 -0.054 0.000 2.255 217 D HA -0.004 4.637 4.640 0.000 0.000 0.249 217 D C 0.254 176.530 176.300 -0.040 0.000 1.078 217 D CA -0.499 53.475 54.000 -0.043 0.000 0.896 217 D CB 1.287 42.064 40.800 -0.038 0.000 1.194 217 D HN 0.459 nan 8.370 nan 0.000 0.429 218 D N 1.434 121.812 120.400 -0.036 0.000 2.242 218 D HA -0.301 4.339 4.640 0.000 0.000 0.190 218 D C 1.633 177.915 176.300 -0.030 0.000 1.012 218 D CA 2.084 56.063 54.000 -0.034 0.000 0.875 218 D CB -0.001 40.782 40.800 -0.029 0.000 0.922 218 D HN 0.496 nan 8.370 nan 0.000 0.448 219 K N 1.401 121.785 120.400 -0.026 0.000 1.988 219 K HA -0.199 4.121 4.320 0.000 0.000 0.221 219 K C 2.071 178.659 176.600 -0.020 0.000 1.053 219 K CA 1.552 57.827 56.287 -0.020 0.000 0.959 219 K CB -0.173 32.317 32.500 -0.017 0.000 0.728 219 K HN -0.026 nan 8.250 nan 0.000 0.447 220 R N 0.084 120.569 120.500 -0.024 0.000 2.081 220 R HA -0.038 4.302 4.340 0.000 0.000 0.235 220 R C 2.425 178.708 176.300 -0.028 0.000 1.131 220 R CA 1.318 57.404 56.100 -0.024 0.000 0.960 220 R CB -1.004 29.276 30.300 -0.033 0.000 0.856 220 R HN 0.450 nan 8.270 nan 0.000 0.436 221 A N 1.855 124.651 122.820 -0.040 0.000 1.978 221 A HA -0.171 4.149 4.320 0.000 0.000 0.220 221 A C 1.976 179.530 177.584 -0.050 0.000 1.170 221 A CA 1.435 53.441 52.037 -0.051 0.000 0.636 221 A CB -0.168 18.797 19.000 -0.058 0.000 0.810 221 A HN 0.097 nan 8.150 nan 0.000 0.448 222 K N -0.104 120.274 120.400 -0.037 0.000 2.116 222 K HA -0.025 4.295 4.320 0.000 0.000 0.203 222 K C 1.664 178.257 176.600 -0.013 0.000 1.052 222 K CA 1.242 57.510 56.287 -0.033 0.000 0.952 222 K CB -0.379 32.106 32.500 -0.025 0.000 0.729 222 K HN 0.696 nan 8.250 nan 0.000 0.446 223 E N 0.210 120.409 120.200 -0.002 0.000 2.204 223 E HA -0.017 4.333 4.350 0.000 0.000 0.194 223 E C 0.286 176.911 176.600 0.040 0.000 0.989 223 E CA 0.710 57.121 56.400 0.019 0.000 0.824 223 E CB 0.071 29.780 29.700 0.015 0.000 0.756 223 E HN 0.191 nan 8.360 nan 0.000 0.477 224 M N 0.906 120.522 119.600 0.026 0.000 1.986 224 M HA 0.189 4.670 4.480 0.000 0.000 0.247 224 M C -2.291 174.013 176.300 0.007 0.000 0.851 224 M CA -1.303 54.031 55.300 0.056 0.000 0.785 224 M CB 2.069 34.693 32.600 0.039 0.000 1.554 224 M HN -0.186 nan 8.290 nan 0.000 0.361 225 P HA 0.122 nan 4.420 nan 0.000 0.255 225 P C -0.662 176.321 177.300 -0.528 0.000 1.301 225 P CA 0.475 63.408 63.100 -0.279 0.000 0.817 225 P CB -0.099 31.386 31.700 -0.358 0.000 1.259 226 F N 1.333 121.269 119.950 -0.024 0.000 2.551 226 F HA 0.471 4.998 4.527 0.000 0.000 0.316 226 F C 0.736 176.512 175.800 -0.041 0.000 1.089 226 F CA -1.405 56.580 58.000 -0.024 0.000 0.915 226 F CB 1.914 40.913 39.000 -0.001 0.000 1.186 226 F HN -0.261 nan 8.300 nan 0.000 0.456 227 I N 0.806 121.445 120.570 0.115 0.000 2.474 227 I HA 0.969 5.139 4.170 0.000 0.000 0.294 227 I C -0.923 175.197 176.117 0.005 0.000 1.005 227 I CA -0.846 60.460 61.300 0.011 0.000 1.113 227 I CB 1.778 39.747 38.000 -0.052 0.000 1.289 227 I HN 0.609 nan 8.210 nan 0.000 0.436 228 A N 3.733 126.515 122.820 -0.064 0.000 2.384 228 A HA 0.695 5.016 4.320 0.000 0.000 0.312 228 A C -0.312 177.172 177.584 -0.167 0.000 1.113 228 A CA -0.659 51.325 52.037 -0.088 0.000 0.779 228 A CB 1.770 20.696 19.000 -0.124 0.000 1.307 228 A HN 0.787 nan 8.150 nan 0.000 0.436 229 S N -0.014 115.629 115.700 -0.095 0.000 2.576 229 S HA 0.380 4.850 4.470 0.000 0.000 0.276 229 S C 0.842 175.268 174.600 -0.289 0.000 1.339 229 S CA -0.147 58.011 58.200 -0.070 0.000 1.039 229 S CB 0.101 63.387 63.200 0.144 0.000 0.902 229 S HN 0.550 nan 8.310 nan 0.000 0.516 230 M N 3.029 122.390 119.600 -0.397 0.000 2.491 230 M HA 0.278 4.758 4.480 0.000 0.000 0.259 230 M C 1.427 177.474 176.300 -0.421 0.000 1.163 230 M CA 0.587 55.492 55.300 -0.658 0.000 1.109 230 M CB 0.431 32.367 32.600 -1.106 0.000 1.353 230 M HN 0.929 nan 8.290 nan 0.000 0.500 231 G N 1.842 110.387 108.800 -0.426 0.000 2.148 231 G HA2 -0.172 3.788 3.960 0.000 0.000 0.203 231 G HA3 -0.172 3.788 3.960 0.000 0.000 0.203 231 G C -0.051 174.277 174.900 -0.953 0.000 0.993 231 G CA -0.511 44.281 45.100 -0.513 0.000 0.661 231 G HN 0.399 nan 8.290 nan 0.000 0.518 232 I N 1.054 121.050 120.570 -0.958 0.000 2.355 232 I HA 0.565 4.735 4.170 0.000 0.000 0.288 232 I C -0.262 175.518 176.117 -0.563 0.000 0.999 232 I CA -1.101 59.790 61.300 -0.683 0.000 1.163 232 I CB 0.995 38.722 38.000 -0.455 0.000 1.316 232 I HN 0.126 nan 8.210 nan 0.000 0.454 233 Y N 4.446 124.773 120.300 0.046 0.000 2.512 233 Y HA 0.598 5.148 4.550 0.000 0.000 0.348 233 Y C -0.395 175.436 175.900 -0.114 0.000 0.990 233 Y CA -1.303 56.836 58.100 0.065 0.000 1.033 233 Y CB 1.833 40.238 38.460 -0.091 0.000 1.259 233 Y HN 0.048 nan 8.280 nan 0.000 0.461 234 V N 4.564 124.377 119.914 -0.167 0.000 2.326 234 V HA 0.409 4.529 4.120 0.000 0.000 0.281 234 V C -0.348 175.460 176.094 -0.475 0.000 1.015 234 V CA -0.584 61.380 62.300 -0.560 0.000 0.823 234 V CB 0.600 31.734 31.823 -1.148 0.000 1.009 234 V HN 0.572 nan 8.190 nan 0.000 0.436 235 I N 2.740 123.164 120.570 -0.242 0.000 2.412 235 I HA 0.435 4.605 4.170 0.000 0.000 0.296 235 I C 0.638 176.732 176.117 -0.037 0.000 0.987 235 I CA -0.359 60.911 61.300 -0.051 0.000 1.180 235 I CB 2.035 40.087 38.000 0.086 0.000 1.340 235 I HN 0.427 nan 8.210 nan 0.000 0.455 236 S N 4.203 119.954 115.700 0.085 0.000 2.572 236 S HA 0.050 4.520 4.470 0.000 0.000 0.279 236 S C 1.132 175.754 174.600 0.037 0.000 1.341 236 S CA -0.451 57.788 58.200 0.066 0.000 1.043 236 S CB 1.222 64.494 63.200 0.120 0.000 0.887 236 S HN 0.645 nan 8.310 nan 0.000 0.516 237 K N 1.866 122.210 120.400 -0.092 0.000 1.977 237 K HA -0.219 4.101 4.320 0.000 0.000 0.218 237 K C 1.115 177.812 176.600 0.161 0.000 1.051 237 K CA 2.343 58.595 56.287 -0.059 0.000 0.953 237 K CB -0.405 31.989 32.500 -0.176 0.000 0.727 237 K HN 0.582 nan 8.250 nan 0.000 0.445 238 D N 0.085 120.543 120.400 0.097 0.000 2.158 238 D HA -0.167 4.473 4.640 0.000 0.000 0.197 238 D C 1.826 178.197 176.300 0.119 0.000 0.995 238 D CA 1.259 55.323 54.000 0.107 0.000 0.846 238 D CB -0.038 40.804 40.800 0.070 0.000 0.941 238 D HN 0.054 nan 8.370 nan 0.000 0.456 239 V N 0.490 120.474 119.914 0.115 0.000 2.261 239 V HA -0.259 3.861 4.120 0.000 0.000 0.246 239 V C 2.288 178.463 176.094 0.136 0.000 1.047 239 V CA 1.694 64.062 62.300 0.112 0.000 1.015 239 V CB -0.457 31.430 31.823 0.106 0.000 0.642 239 V HN 0.297 nan 8.190 nan 0.000 0.446 240 M N -0.612 119.101 119.600 0.190 0.000 2.296 240 M HA -0.142 4.338 4.480 0.000 0.000 0.265 240 M C 2.018 178.419 176.300 0.169 0.000 1.064 240 M CA 1.705 57.128 55.300 0.205 0.000 1.109 240 M CB -0.070 32.700 32.600 0.283 0.000 1.396 240 M HN 0.399 nan 8.290 nan 0.000 0.430 241 L N 0.748 122.085 121.223 0.190 0.000 2.072 241 L HA -0.145 4.195 4.340 0.000 0.000 0.205 241 L C 2.064 179.002 176.870 0.114 0.000 1.079 241 L CA 1.788 56.723 54.840 0.157 0.000 0.752 241 L CB -1.015 41.151 42.059 0.178 0.000 0.906 241 L HN 0.387 nan 8.230 nan 0.000 0.436 242 N N -0.281 118.484 118.700 0.108 0.000 2.135 242 N HA -0.149 4.591 4.740 0.000 0.000 0.186 242 N C 1.970 177.535 175.510 0.091 0.000 1.027 242 N CA 1.554 54.657 53.050 0.089 0.000 0.849 242 N CB -0.088 38.449 38.487 0.083 0.000 1.002 242 N HN 0.432 nan 8.380 nan 0.000 0.425 243 L N 0.394 121.671 121.223 0.091 0.000 2.017 243 L HA -0.169 4.171 4.340 0.000 0.000 0.208 243 L C 2.194 179.107 176.870 0.071 0.000 1.073 243 L CA 0.848 55.738 54.840 0.084 0.000 0.745 243 L CB -0.236 41.837 42.059 0.022 0.000 0.894 243 L HN 0.182 nan 8.230 nan 0.000 0.432 244 L N -0.865 120.375 121.223 0.028 0.000 2.179 244 L HA -0.085 4.255 4.340 0.000 0.000 0.208 244 L C 2.516 179.406 176.870 0.033 0.000 1.096 244 L CA 1.484 56.320 54.840 -0.005 0.000 0.779 244 L CB -0.725 41.322 42.059 -0.019 0.000 0.922 244 L HN 0.141 nan 8.230 nan 0.000 0.443 245 R N -1.086 119.446 120.500 0.054 0.000 2.087 245 R HA -0.023 4.318 4.340 0.000 0.000 0.216 245 R C 1.430 177.754 176.300 0.039 0.000 1.114 245 R CA 1.050 57.179 56.100 0.048 0.000 1.002 245 R CB 0.256 30.592 30.300 0.059 0.000 0.903 245 R HN 0.302 nan 8.270 nan 0.000 0.445 246 D N 0.224 120.653 120.400 0.048 0.000 2.584 246 D HA -0.037 4.603 4.640 0.000 0.000 0.254 246 D C 1.696 178.009 176.300 0.021 0.000 1.085 246 D CA 0.344 54.362 54.000 0.030 0.000 0.971 246 D CB -0.145 40.675 40.800 0.033 0.000 1.103 246 D HN -0.058 nan 8.370 nan 0.000 0.453 247 K N 0.579 121.022 120.400 0.071 0.000 2.015 247 K HA -0.117 4.203 4.320 0.000 0.000 0.220 247 K C 0.744 177.328 176.600 -0.027 0.000 1.055 247 K CA 1.053 57.398 56.287 0.097 0.000 0.951 247 K CB -0.615 32.082 32.500 0.328 0.000 0.725 247 K HN 0.185 nan 8.250 nan 0.000 0.449 248 F N 0.987 120.903 119.950 -0.056 0.000 2.449 248 F HA 0.228 4.755 4.527 0.000 0.000 0.329 248 F C -1.630 174.124 175.800 -0.077 0.000 1.245 248 F CA -2.356 55.601 58.000 -0.073 0.000 1.193 248 F CB 1.155 40.093 39.000 -0.103 0.000 1.425 248 F HN 0.027 nan 8.300 nan 0.000 0.544 249 P HA -0.029 nan 4.420 nan 0.000 0.230 249 P C 1.279 178.585 177.300 0.010 0.000 1.158 249 P CA 0.976 64.086 63.100 0.017 0.000 0.769 249 P CB 0.470 32.167 31.700 -0.005 0.000 0.807 250 G N -0.613 108.196 108.800 0.015 0.000 3.159 250 G HA2 0.351 4.311 3.960 0.000 0.000 0.232 250 G HA3 0.351 4.311 3.960 0.000 0.000 0.232 250 G C 0.604 175.519 174.900 0.025 0.000 1.116 250 G CA 0.186 45.291 45.100 0.009 0.000 0.767 250 G HN 0.415 nan 8.290 nan 0.000 0.547 251 A N 0.345 123.198 122.820 0.055 0.000 2.511 251 A HA 0.317 4.637 4.320 0.000 0.000 0.242 251 A C 0.966 178.527 177.584 -0.038 0.000 1.069 251 A CA 0.180 52.232 52.037 0.025 0.000 0.763 251 A CB 0.158 19.158 19.000 0.001 0.000 1.001 251 A HN 0.428 nan 8.150 nan 0.000 0.498 252 N N 0.258 118.940 118.700 -0.031 0.000 2.436 252 N HA -0.011 4.729 4.740 0.000 0.000 0.178 252 N C -0.111 175.384 175.510 -0.025 0.000 1.026 252 N CA 0.142 53.180 53.050 -0.019 0.000 0.880 252 N CB 0.288 38.780 38.487 0.007 0.000 1.061 252 N HN 0.824 nan 8.380 nan 0.000 0.434 253 D N -0.753 119.628 120.400 -0.033 0.000 2.252 253 D HA 0.123 4.764 4.640 0.000 0.000 0.245 253 D C 0.113 176.377 176.300 -0.060 0.000 1.009 253 D CA -0.533 53.473 54.000 0.010 0.000 0.870 253 D CB 1.805 42.634 40.800 0.049 0.000 1.251 253 D HN -0.126 nan 8.370 nan 0.000 0.460 254 F N 1.697 121.617 119.950 -0.049 0.000 2.039 254 F HA 0.026 4.553 4.527 0.000 0.000 0.294 254 F C 2.489 178.129 175.800 -0.266 0.000 1.130 254 F CA 1.833 59.737 58.000 -0.161 0.000 1.189 254 F CB -0.223 38.706 39.000 -0.118 0.000 0.983 254 F HN 0.594 nan 8.300 nan 0.000 0.471 255 G N -1.474 107.374 108.800 0.081 0.000 2.408 255 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 255 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 255 G C 1.683 176.518 174.900 -0.108 0.000 1.150 255 G CA 1.052 46.140 45.100 -0.019 0.000 0.776 255 G HN 0.354 nan 8.290 nan 0.000 0.542 256 S N -0.059 115.610 115.700 -0.052 0.000 2.461 256 S HA 0.109 4.579 4.470 0.000 0.000 0.228 256 S C 1.736 176.252 174.600 -0.140 0.000 1.005 256 S CA 1.187 59.347 58.200 -0.067 0.000 0.942 256 S CB 0.181 63.380 63.200 -0.002 0.000 0.776 256 S HN 0.621 nan 8.310 nan 0.000 0.514 257 E N -0.291 119.789 120.200 -0.200 0.000 3.596 257 E HA 0.130 4.480 4.350 0.000 0.000 0.188 257 E C 1.826 178.126 176.600 -0.500 0.000 1.232 257 E CA 0.198 56.444 56.400 -0.256 0.000 1.460 257 E CB -0.116 29.500 29.700 -0.139 0.000 1.513 257 E HN 0.062 nan 8.360 nan 0.000 0.530 258 V N 2.848 122.433 119.914 -0.548 0.000 2.282 258 V HA -0.279 3.841 4.120 0.000 0.000 0.249 258 V C 2.310 178.055 176.094 -0.582 0.000 1.057 258 V CA 1.496 63.364 62.300 -0.720 0.000 1.032 258 V CB -0.542 30.900 31.823 -0.636 0.000 0.645 258 V HN 0.299 nan 8.190 nan 0.000 0.447 259 I N -0.010 120.293 120.570 -0.445 0.000 2.142 259 I HA -0.107 4.063 4.170 0.000 0.000 0.240 259 I C 0.226 176.030 176.117 -0.522 0.000 1.078 259 I CA 1.852 62.906 61.300 -0.410 0.000 1.343 259 I CB -2.769 34.972 38.000 -0.432 0.000 1.046 259 I HN 0.347 nan 8.210 nan 0.000 0.405 260 P HA -0.088 nan 4.420 nan 0.000 0.215 260 P C 1.784 178.878 177.300 -0.344 0.000 1.157 260 P CA 1.734 64.380 63.100 -0.756 0.000 0.863 260 P CB -0.259 31.035 31.700 -0.676 0.000 0.787 261 G N 0.180 108.728 108.800 -0.420 0.000 2.469 261 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 261 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 261 G C 1.601 176.386 174.900 -0.191 0.000 1.136 261 G CA 0.985 45.876 45.100 -0.348 0.000 0.759 261 G HN 0.348 nan 8.290 nan 0.000 0.562 262 A N -0.048 122.606 122.820 -0.276 0.000 2.119 262 A HA 0.133 4.453 4.320 0.000 0.000 0.217 262 A C 2.458 180.041 177.584 -0.002 0.000 1.153 262 A CA 2.107 54.090 52.037 -0.091 0.000 0.692 262 A CB -0.399 18.538 19.000 -0.105 0.000 0.799 262 A HN 0.302 nan 8.150 nan 0.000 0.458 263 T N 0.179 114.733 114.554 0.001 0.000 2.894 263 T HA -0.092 4.258 4.350 0.000 0.000 0.258 263 T C 2.264 177.013 174.700 0.082 0.000 1.043 263 T CA 1.531 63.680 62.100 0.082 0.000 1.141 263 T CB -0.355 68.629 68.868 0.194 0.000 0.873 263 T HN 0.738 nan 8.240 nan 0.000 0.449 264 S N 1.764 117.508 115.700 0.074 0.000 2.474 264 S HA 0.089 4.559 4.470 0.000 0.000 0.235 264 S C 1.682 176.332 174.600 0.083 0.000 0.997 264 S CA 0.510 58.760 58.200 0.084 0.000 0.949 264 S CB -0.712 62.544 63.200 0.092 0.000 0.766 264 S HN 0.440 nan 8.310 nan 0.000 0.517 265 L N 1.228 122.505 121.223 0.090 0.000 2.629 265 L HA 0.325 4.665 4.340 0.000 0.000 0.230 265 L C 1.522 178.431 176.870 0.064 0.000 1.151 265 L CA 0.195 55.087 54.840 0.087 0.000 0.924 265 L CB -0.765 41.365 42.059 0.118 0.000 1.137 265 L HN 0.572 nan 8.230 nan 0.000 0.457 266 G N 0.791 109.626 108.800 0.060 0.000 2.221 266 G HA2 -0.298 3.662 3.960 0.000 0.000 0.265 266 G HA3 -0.298 3.662 3.960 0.000 0.000 0.265 266 G C 0.149 175.076 174.900 0.045 0.000 1.041 266 G CA 0.058 45.188 45.100 0.050 0.000 0.807 266 G HN 0.295 nan 8.290 nan 0.000 0.502 267 M N -0.660 118.970 119.600 0.049 0.000 2.314 267 M HA 0.362 4.842 4.480 0.000 0.000 0.342 267 M C 1.108 177.434 176.300 0.044 0.000 1.171 267 M CA -0.600 54.725 55.300 0.043 0.000 1.098 267 M CB 1.059 33.685 32.600 0.043 0.000 1.559 267 M HN 0.103 nan 8.290 nan 0.000 0.459 268 R N 1.603 122.121 120.500 0.030 0.000 2.606 268 R HA 0.161 4.501 4.340 0.000 0.000 0.276 268 R C -1.070 175.256 176.300 0.044 0.000 1.416 268 R CA -0.087 56.027 56.100 0.024 0.000 1.064 268 R CB -0.507 29.789 30.300 -0.006 0.000 1.117 268 R HN 0.382 nan 8.270 nan 0.000 0.543 269 V N 3.896 123.853 119.914 0.072 0.000 2.304 269 V HA 0.084 4.204 4.120 0.000 0.000 0.262 269 V C 0.203 176.363 176.094 0.110 0.000 1.061 269 V CA -0.446 61.921 62.300 0.112 0.000 0.872 269 V CB 1.013 32.932 31.823 0.160 0.000 1.077 269 V HN 0.536 nan 8.190 nan 0.000 0.480 270 Q N 2.922 122.789 119.800 0.113 0.000 2.212 270 Q HA 0.791 5.131 4.340 0.000 0.000 0.238 270 Q C -0.176 175.922 176.000 0.164 0.000 0.955 270 Q CA -0.084 55.786 55.803 0.112 0.000 0.906 270 Q CB 1.820 30.615 28.738 0.095 0.000 1.215 270 Q HN 0.852 nan 8.270 nan 0.000 0.478 271 A N 1.839 124.746 122.820 0.145 0.000 2.350 271 A HA 0.594 4.914 4.320 0.000 0.000 0.324 271 A C -1.949 175.777 177.584 0.237 0.000 1.118 271 A CA -0.443 51.693 52.037 0.165 0.000 0.783 271 A CB 0.808 19.842 19.000 0.057 0.000 1.236 271 A HN 0.668 nan 8.150 nan 0.000 0.457 272 Y N 3.015 123.390 120.300 0.124 0.000 2.350 272 Y HA 0.478 5.029 4.550 0.000 0.000 0.338 272 Y C -0.578 175.320 175.900 -0.003 0.000 0.961 272 Y CA -1.255 56.915 58.100 0.116 0.000 1.100 272 Y CB 1.353 39.989 38.460 0.293 0.000 1.179 272 Y HN 0.596 nan 8.280 nan 0.000 0.454 273 L N 8.213 129.125 121.223 -0.518 0.000 2.361 273 L HA 0.159 4.499 4.340 0.000 0.000 0.278 273 L C -1.346 175.163 176.870 -0.602 0.000 1.113 273 L CA -0.052 54.517 54.840 -0.451 0.000 0.849 273 L CB -0.112 41.743 42.059 -0.340 0.000 1.155 273 L HN 0.863 nan 8.230 nan 0.000 0.452 274 Y N 4.853 124.878 120.300 -0.458 0.000 2.335 274 Y HA 0.283 4.833 4.550 0.000 0.000 0.339 274 Y C -0.580 175.147 175.900 -0.289 0.000 0.987 274 Y CA -0.517 57.352 58.100 -0.386 0.000 1.140 274 Y CB 1.053 39.253 38.460 -0.435 0.000 1.173 274 Y HN 0.664 nan 8.280 nan 0.000 0.486 275 D N 4.671 124.552 120.400 -0.866 0.000 2.412 275 D HA 0.547 5.187 4.640 0.000 0.000 0.276 275 D C -0.444 175.497 176.300 -0.599 0.000 1.196 275 D CA 0.052 53.716 54.000 -0.560 0.000 0.905 275 D CB 0.237 40.840 40.800 -0.328 0.000 1.081 275 D HN 0.852 nan 8.370 nan 0.000 0.502 276 G N 0.881 109.310 108.800 -0.619 0.000 2.548 276 G HA2 0.244 4.204 3.960 0.000 0.000 0.301 276 G HA3 0.244 4.204 3.960 0.000 0.000 0.301 276 G C -1.635 173.427 174.900 0.269 0.000 1.349 276 G CA -0.987 44.002 45.100 -0.185 0.000 0.792 276 G HN 0.133 nan 8.290 nan 0.000 0.481 277 Y N 0.780 121.230 120.300 0.251 0.000 2.717 277 Y HA 0.404 4.954 4.550 0.000 0.000 0.330 277 Y C -0.221 175.947 175.900 0.446 0.000 1.217 277 Y CA -0.141 58.138 58.100 0.299 0.000 1.506 277 Y CB 0.527 39.152 38.460 0.274 0.000 1.268 277 Y HN 0.521 nan 8.280 nan 0.000 0.561 278 W N 9.114 130.073 121.300 -0.568 0.000 2.680 278 W HA 0.301 4.961 4.660 0.000 0.000 0.305 278 W C -1.789 174.372 176.519 -0.597 0.000 1.033 278 W CA -0.612 56.412 57.345 -0.535 0.000 1.242 278 W CB 1.071 30.303 29.460 -0.379 0.000 1.138 278 W HN 0.538 nan 8.180 nan 0.000 0.358 279 E N 3.686 123.305 120.200 -0.969 0.000 2.158 279 E HA 0.117 4.467 4.350 0.000 0.000 0.271 279 E C -0.194 176.109 176.600 -0.494 0.000 0.911 279 E CA -0.286 55.745 56.400 -0.614 0.000 0.767 279 E CB 2.313 31.759 29.700 -0.423 0.000 1.120 279 E HN 0.468 nan 8.360 nan 0.000 0.405 280 D N 3.232 123.460 120.400 -0.287 0.000 2.341 280 D HA 0.102 4.742 4.640 0.000 0.000 0.245 280 D C 0.482 176.673 176.300 -0.180 0.000 1.106 280 D CA -0.181 53.685 54.000 -0.223 0.000 0.905 280 D CB 0.779 41.569 40.800 -0.015 0.000 1.202 280 D HN 0.523 nan 8.370 nan 0.000 0.426 281 I N 0.305 120.747 120.570 -0.213 0.000 3.376 281 I HA 0.346 4.516 4.170 0.000 0.000 0.326 281 I C 1.123 177.254 176.117 0.024 0.000 1.538 281 I CA -0.820 60.470 61.300 -0.017 0.000 0.989 281 I CB 0.587 38.611 38.000 0.040 0.000 1.413 281 I HN 0.370 nan 8.210 nan 0.000 0.547 282 G N 1.791 110.550 108.800 -0.069 0.000 2.484 282 G HA2 -0.010 3.950 3.960 0.000 0.000 0.218 282 G HA3 -0.010 3.950 3.960 0.000 0.000 0.218 282 G C 0.749 175.651 174.900 0.004 0.000 1.130 282 G CA 1.203 46.271 45.100 -0.053 0.000 0.784 282 G HN 0.537 nan 8.290 nan 0.000 0.543 283 T N -2.057 112.528 114.554 0.051 0.000 2.918 283 T HA 0.507 4.857 4.350 0.000 0.000 0.286 283 T C 1.183 175.957 174.700 0.125 0.000 1.026 283 T CA -0.841 61.302 62.100 0.072 0.000 1.031 283 T CB 2.152 71.067 68.868 0.078 0.000 1.046 283 T HN -0.183 nan 8.240 nan 0.000 0.479 284 I N 0.992 121.628 120.570 0.110 0.000 2.194 284 I HA -0.145 4.025 4.170 0.000 0.000 0.246 284 I C 2.672 178.934 176.117 0.240 0.000 1.093 284 I CA 1.653 63.048 61.300 0.159 0.000 1.355 284 I CB -0.456 37.621 38.000 0.128 0.000 1.046 284 I HN 0.960 nan 8.210 nan 0.000 0.413 285 E N 0.214 120.519 120.200 0.176 0.000 2.106 285 E HA -0.221 4.129 4.350 0.000 0.000 0.192 285 E C 2.223 178.964 176.600 0.236 0.000 0.984 285 E CA 1.187 57.700 56.400 0.187 0.000 0.806 285 E CB -0.069 29.703 29.700 0.120 0.000 0.750 285 E HN 0.518 nan 8.360 nan 0.000 0.458 286 A N 0.193 123.127 122.820 0.189 0.000 1.970 286 A HA -0.072 4.248 4.320 0.000 0.000 0.216 286 A C 1.862 179.544 177.584 0.164 0.000 1.170 286 A CA 0.578 52.704 52.037 0.149 0.000 0.645 286 A CB -0.607 18.451 19.000 0.096 0.000 0.816 286 A HN 0.471 nan 8.150 nan 0.000 0.447 287 F N -0.828 119.163 119.950 0.068 0.000 2.146 287 F HA -0.129 4.398 4.527 0.000 0.000 0.298 287 F C 2.062 177.918 175.800 0.092 0.000 1.096 287 F CA 1.780 59.812 58.000 0.054 0.000 1.275 287 F CB -0.404 38.625 39.000 0.048 0.000 1.008 287 F HN 0.377 nan 8.300 nan 0.000 0.480 288 Y N 1.613 122.020 120.300 0.179 0.000 2.089 288 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 288 Y C 2.327 178.216 175.900 -0.018 0.000 1.139 288 Y CA 2.293 60.441 58.100 0.079 0.000 1.123 288 Y CB -0.976 37.560 38.460 0.127 0.000 0.980 288 Y HN 0.022 nan 8.280 nan 0.000 0.493 289 N N 0.664 119.389 118.700 0.043 0.000 2.205 289 N HA -0.192 4.548 4.740 0.000 0.000 0.186 289 N C 1.934 177.377 175.510 -0.112 0.000 1.015 289 N CA 1.411 54.423 53.050 -0.062 0.000 0.862 289 N CB -0.701 37.849 38.487 0.104 0.000 0.986 289 N HN 0.564 nan 8.380 nan 0.000 0.429 290 A N 1.539 124.298 122.820 -0.101 0.000 1.898 290 A HA -0.089 4.231 4.320 0.000 0.000 0.216 290 A C 2.134 179.634 177.584 -0.140 0.000 1.181 290 A CA 1.061 53.047 52.037 -0.086 0.000 0.620 290 A CB -0.403 18.536 19.000 -0.103 0.000 0.819 290 A HN 0.261 nan 8.150 nan 0.000 0.442 291 N N 0.026 118.548 118.700 -0.296 0.000 2.106 291 N HA -0.081 4.659 4.740 0.000 0.000 0.188 291 N C 1.425 176.778 175.510 -0.262 0.000 1.029 291 N CA 1.140 54.014 53.050 -0.294 0.000 0.848 291 N CB -0.216 38.016 38.487 -0.425 0.000 1.007 291 N HN 0.258 nan 8.380 nan 0.000 0.423 292 L N 0.838 121.837 121.223 -0.374 0.000 2.465 292 L HA 0.001 4.341 4.340 0.000 0.000 0.224 292 L C 2.214 178.959 176.870 -0.208 0.000 1.145 292 L CA 0.798 55.393 54.840 -0.408 0.000 0.834 292 L CB -1.531 40.149 42.059 -0.633 0.000 0.944 292 L HN 0.139 nan 8.230 nan 0.000 0.451 293 G N 0.570 109.300 108.800 -0.117 0.000 2.534 293 G HA2 -0.165 3.796 3.960 0.000 0.000 0.217 293 G HA3 -0.165 3.796 3.960 0.000 0.000 0.217 293 G C 1.480 176.379 174.900 -0.002 0.000 1.128 293 G CA 0.260 45.350 45.100 -0.018 0.000 0.784 293 G HN 0.565 nan 8.290 nan 0.000 0.542 294 I N -0.160 120.404 120.570 -0.012 0.000 3.334 294 I HA 0.082 4.252 4.170 0.000 0.000 0.282 294 I C 1.898 178.006 176.117 -0.014 0.000 1.313 294 I CA 1.374 62.683 61.300 0.016 0.000 1.396 294 I CB -0.430 37.599 38.000 0.047 0.000 1.054 294 I HN 0.115 nan 8.210 nan 0.000 0.495 295 T N -1.943 112.596 114.554 -0.026 0.000 3.105 295 T HA 0.166 4.516 4.350 0.000 0.000 0.253 295 T C 0.724 175.446 174.700 0.037 0.000 1.047 295 T CA -0.470 61.627 62.100 -0.004 0.000 0.944 295 T CB -0.094 68.765 68.868 -0.015 0.000 1.016 295 T HN 0.327 nan 8.240 nan 0.000 0.544 296 K N 2.137 122.555 120.400 0.031 0.000 2.485 296 K HA 0.075 4.395 4.320 0.000 0.000 0.277 296 K C 0.323 176.932 176.600 0.015 0.000 0.990 296 K CA -0.426 55.880 56.287 0.031 0.000 0.994 296 K CB 0.497 33.010 32.500 0.022 0.000 0.906 296 K HN -0.024 nan 8.250 nan 0.000 0.488 297 K N 3.646 124.054 120.400 0.012 0.000 2.174 297 K HA -0.089 4.231 4.320 0.000 0.000 0.247 297 K C -1.575 175.025 176.600 0.000 0.000 1.056 297 K CA -0.986 55.304 56.287 0.005 0.000 0.799 297 K CB -0.855 31.648 32.500 0.004 0.000 1.066 297 K HN 0.582 nan 8.250 nan 0.000 0.530 298 P HA -0.313 nan 4.420 nan 0.000 0.260 298 P C -0.350 176.942 177.300 -0.012 0.000 0.772 298 P CA 1.680 64.777 63.100 -0.006 0.000 1.039 298 P CB -0.141 31.556 31.700 -0.004 0.000 0.829 299 V N -0.302 119.603 119.914 -0.016 0.000 2.443 299 V HA 0.344 4.464 4.120 0.000 0.000 0.293 299 V C -2.025 174.046 176.094 -0.038 0.000 1.021 299 V CA -1.605 60.677 62.300 -0.030 0.000 0.848 299 V CB 1.450 33.252 31.823 -0.035 0.000 0.998 299 V HN 0.156 nan 8.190 nan 0.000 0.424 300 P HA 0.185 nan 4.420 nan 0.000 0.272 300 P C -0.076 177.153 177.300 -0.117 0.000 1.230 300 P CA -0.128 62.937 63.100 -0.058 0.000 0.788 300 P CB 1.231 32.904 31.700 -0.046 0.000 0.949 301 D N -0.167 120.145 120.400 -0.147 0.000 2.178 301 D HA -0.066 4.574 4.640 0.000 0.000 0.201 301 D C 0.221 176.173 176.300 -0.581 0.000 0.980 301 D CA 1.576 55.410 54.000 -0.277 0.000 0.842 301 D CB -0.285 40.406 40.800 -0.181 0.000 0.948 301 D HN 0.332 nan 8.370 nan 0.000 0.472 302 F N 0.052 119.554 119.950 -0.746 0.000 2.539 302 F HA 0.362 4.889 4.527 0.000 0.000 0.318 302 F C -0.703 174.897 175.800 -0.333 0.000 1.135 302 F CA -1.033 56.556 58.000 -0.686 0.000 0.915 302 F CB 1.944 40.408 39.000 -0.894 0.000 1.176 302 F HN -0.399 nan 8.300 nan 0.000 0.440 303 S N 4.981 120.152 115.700 -0.882 0.000 2.454 303 S HA 0.406 4.876 4.470 0.000 0.000 0.306 303 S C 0.603 174.719 174.600 -0.806 0.000 1.100 303 S CA -0.427 57.463 58.200 -0.516 0.000 1.087 303 S CB 0.539 63.554 63.200 -0.309 0.000 1.019 303 S HN 0.572 nan 8.310 nan 0.000 0.480 304 F N 2.925 122.610 119.950 -0.442 0.000 2.325 304 F HA 0.154 4.681 4.527 0.000 0.000 0.299 304 F C 0.872 176.521 175.800 -0.252 0.000 1.090 304 F CA 0.510 58.275 58.000 -0.392 0.000 1.392 304 F CB -0.196 38.544 39.000 -0.433 0.000 1.053 304 F HN 0.649 nan 8.300 nan 0.000 0.521 305 Y N 0.814 121.056 120.300 -0.096 0.000 2.354 305 Y HA 0.407 4.957 4.550 0.000 0.000 0.322 305 Y C -0.346 175.445 175.900 -0.180 0.000 1.253 305 Y CA -1.230 56.813 58.100 -0.095 0.000 1.272 305 Y CB 0.753 39.196 38.460 -0.029 0.000 1.255 305 Y HN -0.047 nan 8.280 nan 0.000 0.500 306 D N 4.209 123.978 120.400 -1.053 0.000 2.812 306 D HA 0.096 4.737 4.640 0.000 0.000 0.210 306 D C 0.137 175.891 176.300 -0.910 0.000 1.260 306 D CA -0.500 53.053 54.000 -0.745 0.000 0.817 306 D CB 1.455 41.978 40.800 -0.461 0.000 1.694 306 D HN 0.831 nan 8.370 nan 0.000 0.530 307 R N 2.101 122.266 120.500 -0.558 0.000 2.103 307 R HA -0.164 4.177 4.340 0.000 0.000 0.242 307 R C 1.497 177.653 176.300 -0.240 0.000 1.142 307 R CA 2.512 58.420 56.100 -0.320 0.000 0.960 307 R CB -0.061 30.170 30.300 -0.114 0.000 0.858 307 R HN 0.289 nan 8.270 nan 0.000 0.439 308 S N -1.141 114.430 115.700 -0.216 0.000 2.387 308 S HA 0.185 4.656 4.470 0.000 0.000 0.221 308 S C 0.609 175.114 174.600 -0.158 0.000 1.041 308 S CA 0.448 58.562 58.200 -0.143 0.000 0.959 308 S CB 0.265 63.401 63.200 -0.107 0.000 0.843 308 S HN 0.454 nan 8.310 nan 0.000 0.488 309 A N 3.154 125.838 122.820 -0.226 0.000 3.165 309 A HA 0.536 4.856 4.320 0.000 0.000 0.331 309 A C -2.708 174.660 177.584 -0.361 0.000 1.034 309 A CA -1.577 50.318 52.037 -0.237 0.000 0.906 309 A CB 0.401 19.290 19.000 -0.186 0.000 1.054 309 A HN 0.448 nan 8.150 nan 0.000 0.484 310 P HA 0.165 nan 4.420 nan 0.000 0.272 310 P C -0.324 176.636 177.300 -0.567 0.000 1.230 310 P CA -0.056 62.751 63.100 -0.487 0.000 0.788 310 P CB 1.065 32.529 31.700 -0.393 0.000 0.949 311 I N 2.517 122.917 120.570 -0.283 0.000 2.352 311 I HA 0.169 4.339 4.170 0.000 0.000 0.290 311 I C 0.823 176.967 176.117 0.046 0.000 1.036 311 I CA -0.520 60.698 61.300 -0.137 0.000 1.336 311 I CB -0.833 37.128 38.000 -0.065 0.000 1.407 311 I HN 0.367 nan 8.210 nan 0.000 0.497 312 Y N 4.578 125.069 120.300 0.318 0.000 2.289 312 Y HA 0.470 5.020 4.550 0.000 0.000 0.332 312 Y C 1.126 177.228 175.900 0.336 0.000 1.324 312 Y CA 0.073 58.354 58.100 0.301 0.000 1.478 312 Y CB 1.218 39.857 38.460 0.297 0.000 1.378 312 Y HN 0.557 nan 8.280 nan 0.000 0.558 313 T N -0.489 114.234 114.554 0.282 0.000 2.686 313 T HA 0.058 4.408 4.350 0.000 0.000 0.308 313 T C -1.791 172.802 174.700 -0.179 0.000 1.667 313 T CA -0.909 61.245 62.100 0.090 0.000 0.987 313 T CB 1.158 70.074 68.868 0.080 0.000 1.652 313 T HN 0.637 nan 8.240 nan 0.000 0.496 314 Q N 2.292 121.945 119.800 -0.245 0.000 2.289 314 Q HA 0.299 4.640 4.340 0.000 0.000 0.273 314 Q C -2.113 173.743 176.000 -0.240 0.000 1.029 314 Q CA -1.307 54.324 55.803 -0.288 0.000 0.896 314 Q CB 0.731 29.340 28.738 -0.215 0.000 1.182 314 Q HN 0.289 nan 8.270 nan 0.000 0.385 315 P HA 0.104 nan 4.420 nan 0.000 0.282 315 P C -1.018 175.960 177.300 -0.538 0.000 1.274 315 P CA 0.047 62.881 63.100 -0.444 0.000 0.770 315 P CB 0.897 32.320 31.700 -0.460 0.000 0.867 316 R N 1.997 122.205 120.500 -0.486 0.000 2.373 316 R HA 0.166 4.506 4.340 0.000 0.000 0.221 316 R C 0.032 176.239 176.300 -0.155 0.000 0.893 316 R CA -0.230 55.709 56.100 -0.270 0.000 1.049 316 R CB -0.282 29.943 30.300 -0.126 0.000 1.119 316 R HN 0.397 nan 8.270 nan 0.000 0.535 317 Y N 0.799 121.099 120.300 0.000 0.000 3.389 317 Y HA -0.249 4.301 4.550 0.000 0.000 0.213 317 Y C -0.208 175.712 175.900 0.034 0.000 1.272 317 Y CA -0.312 57.794 58.100 0.011 0.000 1.444 317 Y CB -2.054 36.412 38.460 0.011 0.000 1.445 317 Y HN 0.102 nan 8.280 nan 0.000 0.583 318 L N 2.819 124.098 121.223 0.095 0.000 2.395 318 L HA 0.372 4.712 4.340 0.000 0.000 0.269 318 L C -1.177 175.753 176.870 0.100 0.000 1.133 318 L CA -1.918 52.997 54.840 0.124 0.000 0.812 318 L CB 0.538 42.648 42.059 0.085 0.000 1.125 318 L HN -0.018 nan 8.230 nan 0.000 0.452 319 P HA 0.269 nan 4.420 nan 0.000 0.274 319 P C -2.678 174.643 177.300 0.035 0.000 1.246 319 P CA -1.406 61.723 63.100 0.049 0.000 0.795 319 P CB -0.179 31.529 31.700 0.013 0.000 1.006 320 P HA 0.084 nan 4.420 nan 0.000 0.269 320 P C -0.047 177.255 177.300 0.005 0.000 1.215 320 P CA 0.231 63.333 63.100 0.004 0.000 0.780 320 P CB 0.143 31.841 31.700 -0.003 0.000 0.898 321 S N 1.670 117.371 115.700 0.002 0.000 2.564 321 S HA 0.157 4.627 4.470 0.000 0.000 0.278 321 S C 0.167 174.765 174.600 -0.003 0.000 1.333 321 S CA -0.263 57.940 58.200 0.005 0.000 1.048 321 S CB 0.012 63.211 63.200 -0.001 0.000 0.900 321 S HN 0.261 nan 8.310 nan 0.000 0.505 322 K N 2.467 122.865 120.400 -0.003 0.000 2.207 322 K HA 0.572 4.892 4.320 0.000 0.000 0.255 322 K C -0.854 175.742 176.600 -0.006 0.000 0.941 322 K CA -0.368 55.913 56.287 -0.009 0.000 0.825 322 K CB 1.529 34.019 32.500 -0.018 0.000 1.119 322 K HN 0.528 nan 8.250 nan 0.000 0.430 323 M N 4.253 123.848 119.600 -0.008 0.000 2.165 323 M HA 0.238 4.719 4.480 0.000 0.000 0.283 323 M C 0.391 176.687 176.300 -0.007 0.000 0.978 323 M CA -0.403 54.893 55.300 -0.006 0.000 0.948 323 M CB 1.646 34.242 32.600 -0.006 0.000 1.599 323 M HN 0.428 nan 8.290 nan 0.000 0.450 324 L N 0.806 122.026 121.223 -0.006 0.000 2.095 324 L HA 0.043 4.383 4.340 0.000 0.000 0.204 324 L C 0.384 177.251 176.870 -0.005 0.000 1.080 324 L CA 1.326 56.163 54.840 -0.006 0.000 0.759 324 L CB 0.080 42.136 42.059 -0.006 0.000 0.914 324 L HN 0.763 nan 8.230 nan 0.000 0.439 325 D N -0.281 120.116 120.400 -0.005 0.000 3.036 325 D HA 0.316 4.956 4.640 0.000 0.000 0.244 325 D C -0.822 175.475 176.300 -0.004 0.000 1.337 325 D CA -0.030 53.968 54.000 -0.004 0.000 0.829 325 D CB 0.618 41.415 40.800 -0.004 0.000 1.478 325 D HN 0.091 nan 8.370 nan 0.000 0.570 326 A N 1.644 124.462 122.820 -0.003 0.000 2.304 326 A HA 0.635 4.955 4.320 0.000 0.000 0.323 326 A C -0.559 177.026 177.584 0.001 0.000 1.195 326 A CA -0.688 51.348 52.037 -0.002 0.000 0.826 326 A CB 0.947 19.945 19.000 -0.002 0.000 1.184 326 A HN 0.302 nan 8.150 nan 0.000 0.496 327 D N 1.449 121.851 120.400 0.004 0.000 2.412 327 D HA 0.462 5.102 4.640 0.000 0.000 0.224 327 D C -0.686 175.626 176.300 0.021 0.000 1.093 327 D CA 0.212 54.217 54.000 0.009 0.000 0.850 327 D CB 1.429 42.233 40.800 0.005 0.000 1.046 327 D HN 0.193 nan 8.370 nan 0.000 0.507 328 V N 2.407 122.335 119.914 0.023 0.000 2.459 328 V HA 0.668 4.788 4.120 0.000 0.000 0.295 328 V C 0.235 176.358 176.094 0.049 0.000 1.029 328 V CA -0.693 61.626 62.300 0.032 0.000 0.874 328 V CB 1.696 33.526 31.823 0.012 0.000 0.985 328 V HN 0.663 nan 8.190 nan 0.000 0.438 329 T N -0.413 114.192 114.554 0.085 0.000 2.916 329 T HA 0.502 4.852 4.350 0.000 0.000 0.298 329 T C -0.578 174.162 174.700 0.066 0.000 1.031 329 T CA -0.655 61.512 62.100 0.112 0.000 0.993 329 T CB 1.627 70.626 68.868 0.219 0.000 1.045 329 T HN 0.619 nan 8.240 nan 0.000 0.454 330 D N 0.959 121.381 120.400 0.036 0.000 2.692 330 D HA -0.128 4.512 4.640 0.000 0.000 0.233 330 D C -0.236 176.050 176.300 -0.025 0.000 1.172 330 D CA 1.179 55.183 54.000 0.007 0.000 0.636 330 D CB -1.472 39.325 40.800 -0.005 0.000 1.028 330 D HN 0.681 nan 8.370 nan 0.000 0.419 331 S N -1.624 114.056 115.700 -0.033 0.000 2.618 331 S HA 0.779 5.249 4.470 0.000 0.000 0.277 331 S C -0.187 174.379 174.600 -0.057 0.000 1.138 331 S CA -0.715 57.446 58.200 -0.065 0.000 0.844 331 S CB 2.962 66.125 63.200 -0.062 0.000 1.127 331 S HN 0.321 nan 8.310 nan 0.000 0.474 332 V N -0.694 119.175 119.914 -0.074 0.000 2.680 332 V HA 0.811 4.931 4.120 0.000 0.000 0.309 332 V C -1.203 174.852 176.094 -0.065 0.000 1.052 332 V CA -0.728 61.533 62.300 -0.065 0.000 0.908 332 V CB 1.062 32.840 31.823 -0.074 0.000 1.001 332 V HN 0.768 nan 8.190 nan 0.000 0.431 333 I N 4.226 124.764 120.570 -0.054 0.000 2.389 333 I HA 0.710 4.880 4.170 0.000 0.000 0.288 333 I C 1.095 177.179 176.117 -0.055 0.000 0.999 333 I CA 0.140 61.410 61.300 -0.049 0.000 1.129 333 I CB 1.639 39.619 38.000 -0.034 0.000 1.288 333 I HN 0.957 nan 8.210 nan 0.000 0.444 334 G N 4.424 113.187 108.800 -0.063 0.000 2.525 334 G HA2 0.269 4.229 3.960 0.000 0.000 0.276 334 G HA3 0.269 4.229 3.960 0.000 0.000 0.276 334 G C -0.277 174.588 174.900 -0.057 0.000 1.388 334 G CA -0.495 44.559 45.100 -0.076 0.000 1.050 334 G HN 0.619 nan 8.290 nan 0.000 0.520 335 E N -0.625 119.535 120.200 -0.067 0.000 2.354 335 E HA 0.403 4.753 4.350 0.000 0.000 0.269 335 E C 0.870 177.479 176.600 0.014 0.000 1.036 335 E CA 0.412 56.789 56.400 -0.037 0.000 0.876 335 E CB 0.841 30.504 29.700 -0.062 0.000 1.009 335 E HN 0.845 nan 8.360 nan 0.000 0.416 336 G N 2.314 111.148 108.800 0.056 0.000 2.395 336 G HA2 -0.314 3.646 3.960 0.000 0.000 0.300 336 G HA3 -0.314 3.646 3.960 0.000 0.000 0.300 336 G C 0.010 175.022 174.900 0.187 0.000 0.998 336 G CA -0.108 45.082 45.100 0.149 0.000 1.046 336 G HN 0.512 nan 8.290 nan 0.000 0.513 337 C N -0.584 118.769 119.300 0.089 0.000 2.466 337 C HA 0.601 5.061 4.460 0.000 0.000 0.379 337 C C 0.892 175.920 174.990 0.063 0.000 1.251 337 C CA -0.704 58.360 59.018 0.076 0.000 2.263 337 C CB 1.395 29.150 27.740 0.024 0.000 2.511 337 C HN 0.465 nan 8.230 nan 0.000 0.573 338 V N 4.855 124.809 119.914 0.067 0.000 2.326 338 V HA 0.429 4.549 4.120 0.000 0.000 0.281 338 V C -0.191 175.915 176.094 0.020 0.000 1.015 338 V CA 0.003 62.321 62.300 0.030 0.000 0.823 338 V CB 0.586 32.423 31.823 0.024 0.000 1.009 338 V HN 0.684 nan 8.190 nan 0.000 0.436 339 I N 5.656 126.231 120.570 0.008 0.000 2.418 339 I HA 0.490 4.660 4.170 0.000 0.000 0.287 339 I C 0.333 176.450 176.117 -0.000 0.000 1.008 339 I CA -0.737 60.566 61.300 0.004 0.000 1.104 339 I CB 1.874 39.874 38.000 0.001 0.000 1.264 339 I HN 0.468 nan 8.210 nan 0.000 0.438 340 K N 4.390 124.789 120.400 -0.000 0.000 2.958 340 K HA 0.217 4.537 4.320 0.000 0.000 0.304 340 K C 0.038 176.636 176.600 -0.003 0.000 0.995 340 K CA -0.315 55.971 56.287 -0.002 0.000 1.492 340 K CB -0.150 32.349 32.500 -0.000 0.000 1.842 340 K HN 0.715 nan 8.250 nan 0.000 0.725 341 N N -0.152 118.546 118.700 -0.003 0.000 2.434 341 N HA 0.383 5.123 4.740 0.000 0.000 0.272 341 N C -0.196 175.311 175.510 -0.006 0.000 1.040 341 N CA -0.647 52.401 53.050 -0.004 0.000 0.956 341 N CB 0.615 39.100 38.487 -0.003 0.000 1.108 341 N HN 0.614 nan 8.380 nan 0.000 0.481 342 C N -0.690 118.606 119.300 -0.007 0.000 3.167 342 C HA 0.524 4.984 4.460 0.000 0.000 0.348 342 C C -1.799 173.183 174.990 -0.013 0.000 1.394 342 C CA -1.436 57.575 59.018 -0.013 0.000 1.204 342 C CB 0.686 28.419 27.740 -0.013 0.000 1.467 342 C HN 0.785 nan 8.230 nan 0.000 0.446 343 K N 0.666 121.053 120.400 -0.021 0.000 2.345 343 K HA 0.821 5.141 4.320 0.000 0.000 0.255 343 K C -1.380 175.217 176.600 -0.005 0.000 0.934 343 K CA -0.370 55.909 56.287 -0.013 0.000 0.801 343 K CB 1.860 34.343 32.500 -0.028 0.000 1.137 343 K HN 0.654 nan 8.250 nan 0.000 0.424 344 I N 2.294 122.879 120.570 0.025 0.000 2.478 344 I HA 0.254 4.425 4.170 0.000 0.000 0.287 344 I C -0.957 175.219 176.117 0.100 0.000 1.042 344 I CA -0.842 60.479 61.300 0.035 0.000 1.067 344 I CB 1.743 39.749 38.000 0.010 0.000 1.233 344 I HN 0.633 nan 8.210 nan 0.000 0.431 345 H N 4.794 123.869 119.070 0.008 0.000 2.759 345 H HA 0.328 4.884 4.556 0.000 0.000 0.354 345 H C 0.025 175.418 175.328 0.109 0.000 1.074 345 H CA -0.508 55.569 56.048 0.049 0.000 1.226 345 H CB 0.858 30.647 29.762 0.044 0.000 1.648 345 H HN 0.638 nan 8.280 nan 0.000 0.529 346 H N 1.803 120.463 119.070 -0.684 0.000 2.557 346 H HA -0.171 4.386 4.556 0.000 0.000 0.319 346 H C -1.192 173.999 175.328 -0.229 0.000 1.102 346 H CA 1.114 56.859 56.048 -0.505 0.000 1.126 346 H CB -1.302 28.063 29.762 -0.661 0.000 1.498 346 H HN 0.515 nan 8.280 nan 0.000 0.411 347 S N -1.002 114.555 115.700 -0.238 0.000 2.632 347 S HA 0.719 5.189 4.470 0.000 0.000 0.289 347 S C -0.480 174.014 174.600 -0.177 0.000 1.115 347 S CA -0.383 57.693 58.200 -0.207 0.000 0.889 347 S CB 2.775 65.922 63.200 -0.089 0.000 1.116 347 S HN 0.149 nan 8.310 nan 0.000 0.486 348 V N 2.342 122.161 119.914 -0.158 0.000 2.350 348 V HA 0.371 4.491 4.120 0.000 0.000 0.285 348 V C -0.756 175.286 176.094 -0.087 0.000 1.014 348 V CA -0.556 61.666 62.300 -0.131 0.000 0.831 348 V CB 1.387 33.116 31.823 -0.157 0.000 1.000 348 V HN 0.682 nan 8.190 nan 0.000 0.433 349 V N 5.196 125.066 119.914 -0.073 0.000 2.348 349 V HA 0.520 4.640 4.120 0.000 0.000 0.270 349 V C 1.081 177.140 176.094 -0.059 0.000 1.037 349 V CA -0.230 62.038 62.300 -0.053 0.000 0.872 349 V CB 1.089 32.888 31.823 -0.041 0.000 1.002 349 V HN 0.881 nan 8.190 nan 0.000 0.464 350 G N 4.258 113.024 108.800 -0.056 0.000 2.634 350 G HA2 0.450 4.410 3.960 0.000 0.000 0.255 350 G HA3 0.450 4.410 3.960 0.000 0.000 0.255 350 G C 0.099 174.957 174.900 -0.071 0.000 1.205 350 G CA -0.822 44.237 45.100 -0.067 0.000 0.884 350 G HN 1.013 nan 8.290 nan 0.000 0.549 351 L N -1.284 119.886 121.223 -0.089 0.000 2.543 351 L HA 0.271 4.611 4.340 0.000 0.000 0.285 351 L C 0.909 177.709 176.870 -0.116 0.000 1.236 351 L CA -0.285 54.498 54.840 -0.095 0.000 0.871 351 L CB 0.127 42.115 42.059 -0.117 0.000 1.121 351 L HN 0.842 nan 8.230 nan 0.000 0.501 352 R N 0.224 120.667 120.500 -0.095 0.000 3.863 352 R HA -0.172 4.168 4.340 0.000 0.000 0.313 352 R C 0.136 176.397 176.300 -0.065 0.000 1.202 352 R CA 0.871 56.880 56.100 -0.152 0.000 0.852 352 R CB -2.317 27.662 30.300 -0.534 0.000 1.292 352 R HN 0.974 nan 8.270 nan 0.000 0.519 353 S N -0.184 115.500 115.700 -0.028 0.000 2.499 353 S HA 0.389 4.860 4.470 0.000 0.000 0.275 353 S C 0.476 175.090 174.600 0.023 0.000 1.257 353 S CA -0.779 57.409 58.200 -0.020 0.000 1.050 353 S CB 1.261 64.444 63.200 -0.029 0.000 0.937 353 S HN 0.299 nan 8.310 nan 0.000 0.490 354 C N 5.074 124.389 119.300 0.024 0.000 2.319 354 C HA 0.599 5.060 4.460 0.000 0.000 0.335 354 C C 0.201 175.201 174.990 0.016 0.000 1.274 354 C CA -0.827 58.214 59.018 0.037 0.000 1.806 354 C CB -0.831 26.940 27.740 0.052 0.000 2.329 354 C HN 0.863 nan 8.230 nan 0.000 0.524 355 I N 3.085 123.663 120.570 0.013 0.000 2.439 355 I HA 0.245 4.415 4.170 0.000 0.000 0.285 355 I C 0.267 176.388 176.117 0.006 0.000 1.021 355 I CA 0.248 61.552 61.300 0.006 0.000 1.091 355 I CB 1.458 39.458 38.000 0.001 0.000 1.242 355 I HN 0.595 nan 8.210 nan 0.000 0.439 356 S N 3.664 119.368 115.700 0.006 0.000 2.634 356 S HA 0.217 4.687 4.470 0.000 0.000 0.261 356 S C -0.055 174.547 174.600 0.003 0.000 1.271 356 S CA -0.657 57.547 58.200 0.006 0.000 0.985 356 S CB 0.518 63.723 63.200 0.009 0.000 0.968 356 S HN 0.492 nan 8.310 nan 0.000 0.568 357 E N 0.598 120.800 120.200 0.003 0.000 2.502 357 E HA 0.318 4.668 4.350 0.000 0.000 0.261 357 E C 1.287 177.888 176.600 0.002 0.000 0.974 357 E CA 1.267 57.668 56.400 0.002 0.000 0.936 357 E CB -0.254 29.447 29.700 0.003 0.000 0.926 357 E HN 0.867 nan 8.360 nan 0.000 0.459 358 G N 1.699 110.499 108.800 -0.001 0.000 2.245 358 G HA2 -0.350 3.610 3.960 0.000 0.000 0.264 358 G HA3 -0.350 3.610 3.960 0.000 0.000 0.264 358 G C 0.561 175.457 174.900 -0.007 0.000 0.985 358 G CA 0.141 45.240 45.100 -0.002 0.000 0.625 358 G HN 0.919 nan 8.290 nan 0.000 0.536 359 A N -0.114 122.700 122.820 -0.009 0.000 2.520 359 A HA 0.551 4.871 4.320 0.000 0.000 0.235 359 A C 0.383 177.937 177.584 -0.049 0.000 1.065 359 A CA 0.801 52.827 52.037 -0.019 0.000 0.764 359 A CB 0.154 19.147 19.000 -0.011 0.000 1.002 359 A HN 0.965 nan 8.150 nan 0.000 0.502 360 I N 2.307 122.819 120.570 -0.097 0.000 2.478 360 I HA 0.353 4.523 4.170 0.000 0.000 0.287 360 I C -0.899 175.097 176.117 -0.203 0.000 1.042 360 I CA -0.047 61.141 61.300 -0.187 0.000 1.067 360 I CB 1.640 39.434 38.000 -0.343 0.000 1.233 360 I HN 0.473 nan 8.210 nan 0.000 0.431 361 I N 6.143 126.649 120.570 -0.106 0.000 2.418 361 I HA 0.382 4.552 4.170 0.000 0.000 0.287 361 I C -0.573 175.552 176.117 0.014 0.000 1.008 361 I CA -0.323 60.952 61.300 -0.042 0.000 1.104 361 I CB 1.768 39.761 38.000 -0.012 0.000 1.264 361 I HN 0.539 nan 8.210 nan 0.000 0.438 362 E N 5.399 125.632 120.200 0.056 0.000 2.272 362 E HA 0.251 4.601 4.350 0.000 0.000 0.269 362 E C -1.143 175.557 176.600 0.167 0.000 0.877 362 E CA -0.779 55.714 56.400 0.155 0.000 0.755 362 E CB 1.657 31.475 29.700 0.197 0.000 1.192 362 E HN 0.510 nan 8.360 nan 0.000 0.422 363 D N 1.427 121.924 120.400 0.162 0.000 2.692 363 D HA -0.157 4.483 4.640 0.000 0.000 0.233 363 D C -0.737 175.671 176.300 0.180 0.000 1.172 363 D CA 1.105 55.206 54.000 0.169 0.000 0.636 363 D CB -0.935 40.062 40.800 0.329 0.000 1.028 363 D HN 0.201 nan 8.370 nan 0.000 0.419 364 S N -0.348 115.399 115.700 0.077 0.000 2.634 364 S HA 0.660 5.130 4.470 0.000 0.000 0.296 364 S C -0.501 174.118 174.600 0.032 0.000 1.104 364 S CA -0.884 57.393 58.200 0.128 0.000 0.920 364 S CB 2.671 65.933 63.200 0.103 0.000 1.111 364 S HN 0.207 nan 8.310 nan 0.000 0.493 365 L N 2.510 123.783 121.223 0.084 0.000 2.301 365 L HA 0.572 4.912 4.340 0.000 0.000 0.278 365 L C -1.814 175.082 176.870 0.043 0.000 1.022 365 L CA -0.502 54.355 54.840 0.028 0.000 0.854 365 L CB 0.229 42.328 42.059 0.068 0.000 1.226 365 L HN 0.444 nan 8.230 nan 0.000 0.429 366 L N 6.145 127.370 121.223 0.005 0.000 2.261 366 L HA 0.356 4.696 4.340 0.000 0.000 0.289 366 L C 1.196 178.061 176.870 -0.008 0.000 1.059 366 L CA 0.391 55.232 54.840 0.003 0.000 0.816 366 L CB 1.334 43.387 42.059 -0.011 0.000 1.191 366 L HN 0.673 nan 8.230 nan 0.000 0.431 367 M N 1.801 121.403 119.600 0.003 0.000 2.659 367 M HA 0.190 4.670 4.480 0.000 0.000 0.243 367 M C 1.268 177.543 176.300 -0.042 0.000 1.111 367 M CA 0.577 55.873 55.300 -0.006 0.000 1.070 367 M CB -0.468 32.144 32.600 0.021 0.000 1.525 367 M HN 0.862 nan 8.290 nan 0.000 0.517 368 G N 1.180 109.948 108.800 -0.053 0.000 2.512 368 G HA2 -0.077 3.883 3.960 0.000 0.000 0.240 368 G HA3 -0.077 3.883 3.960 0.000 0.000 0.240 368 G C -0.757 174.068 174.900 -0.126 0.000 1.246 368 G CA -0.360 44.688 45.100 -0.086 0.000 0.919 368 G HN 0.758 nan 8.290 nan 0.000 0.577 369 A N -1.625 121.084 122.820 -0.184 0.000 2.556 369 A HA 0.746 5.066 4.320 0.000 0.000 0.294 369 A C 0.249 177.665 177.584 -0.280 0.000 1.091 369 A CA 0.669 52.544 52.037 -0.271 0.000 0.704 369 A CB 1.434 20.215 19.000 -0.366 0.000 1.300 369 A HN 0.584 nan 8.150 nan 0.000 0.406 370 D N -0.596 119.631 120.400 -0.289 0.000 2.355 370 D HA 0.216 4.856 4.640 0.000 0.000 0.218 370 D C -0.288 175.992 176.300 -0.034 0.000 1.004 370 D CA 1.840 55.771 54.000 -0.114 0.000 0.880 370 D CB -0.034 40.790 40.800 0.040 0.000 0.911 370 D HN 0.540 nan 8.370 nan 0.000 0.528 371 Y N -2.982 117.206 120.300 -0.188 0.000 2.779 371 Y HA 0.435 4.985 4.550 0.000 0.000 0.340 371 Y C -1.700 174.054 175.900 -0.243 0.000 1.252 371 Y CA -1.741 56.234 58.100 -0.209 0.000 1.072 371 Y CB 0.233 38.657 38.460 -0.061 0.000 1.343 371 Y HN -0.283 nan 8.280 nan 0.000 0.450 372 Y N 0.774 121.236 120.300 0.270 0.000 2.419 372 Y HA 0.544 5.094 4.550 0.000 0.000 0.328 372 Y C -0.039 176.020 175.900 0.265 0.000 1.162 372 Y CA -0.893 57.303 58.100 0.161 0.000 1.174 372 Y CB 1.768 40.285 38.460 0.095 0.000 1.228 372 Y HN 0.485 nan 8.280 nan 0.000 0.473 373 E N 0.936 121.342 120.200 0.343 0.000 2.204 373 E HA 0.281 4.631 4.350 0.000 0.000 0.276 373 E C -0.636 176.059 176.600 0.158 0.000 0.974 373 E CA -0.773 55.776 56.400 0.247 0.000 0.815 373 E CB 1.543 31.357 29.700 0.190 0.000 1.119 373 E HN 0.652 nan 8.360 nan 0.000 0.393 374 T N -0.731 113.890 114.554 0.112 0.000 2.874 374 T HA 0.129 4.479 4.350 0.000 0.000 0.281 374 T C 0.463 175.193 174.700 0.049 0.000 0.994 374 T CA -0.682 61.456 62.100 0.064 0.000 1.015 374 T CB 0.855 69.750 68.868 0.046 0.000 1.028 374 T HN 0.230 nan 8.240 nan 0.000 0.523 375 D N 0.534 120.951 120.400 0.030 0.000 2.309 375 D HA 0.064 4.704 4.640 0.000 0.000 0.212 375 D C 2.093 178.408 176.300 0.025 0.000 0.968 375 D CA 1.216 55.231 54.000 0.024 0.000 0.882 375 D CB -0.305 40.503 40.800 0.013 0.000 0.918 375 D HN 0.697 nan 8.370 nan 0.000 0.503 376 A N 1.070 123.905 122.820 0.025 0.000 1.855 376 A HA -0.159 4.161 4.320 0.000 0.000 0.215 376 A C 1.707 179.307 177.584 0.028 0.000 1.191 376 A CA 1.380 53.430 52.037 0.022 0.000 0.613 376 A CB -0.314 18.698 19.000 0.019 0.000 0.829 376 A HN 0.076 nan 8.150 nan 0.000 0.442 377 D N -0.745 119.678 120.400 0.038 0.000 2.219 377 D HA -0.111 4.529 4.640 0.000 0.000 0.205 377 D C 1.980 178.308 176.300 0.047 0.000 0.970 377 D CA 1.126 55.152 54.000 0.044 0.000 0.851 377 D CB -0.280 40.558 40.800 0.063 0.000 0.943 377 D HN 0.478 nan 8.370 nan 0.000 0.488 378 R N 1.410 121.938 120.500 0.047 0.000 2.070 378 R HA -0.020 4.320 4.340 0.000 0.000 0.227 378 R C 1.310 177.629 176.300 0.031 0.000 1.147 378 R CA 1.034 57.159 56.100 0.042 0.000 0.924 378 R CB 0.068 30.392 30.300 0.040 0.000 0.827 378 R HN -0.076 nan 8.270 nan 0.000 0.431 379 K N 0.871 121.286 120.400 0.025 0.000 2.878 379 K HA -0.027 4.293 4.320 0.000 0.000 0.242 379 K C 0.855 177.466 176.600 0.019 0.000 0.985 379 K CA 0.199 56.498 56.287 0.020 0.000 1.168 379 K CB -0.001 32.509 32.500 0.016 0.000 0.993 379 K HN 0.322 nan 8.250 nan 0.000 0.476 380 L N -1.553 119.683 121.223 0.023 0.000 3.076 380 L HA 0.162 4.502 4.340 0.000 0.000 0.271 380 L C 1.072 177.956 176.870 0.023 0.000 1.152 380 L CA 0.184 55.037 54.840 0.021 0.000 0.996 380 L CB 0.412 42.484 42.059 0.022 0.000 1.453 380 L HN 0.121 nan 8.230 nan 0.000 0.571 381 L N 0.056 121.295 121.223 0.027 0.000 2.145 381 L HA 0.186 4.526 4.340 0.000 0.000 0.201 381 L C 2.731 179.616 176.870 0.024 0.000 1.075 381 L CA 1.030 55.887 54.840 0.029 0.000 0.773 381 L CB -0.526 41.554 42.059 0.036 0.000 0.936 381 L HN 0.284 nan 8.230 nan 0.000 0.451 382 A N 0.427 123.260 122.820 0.023 0.000 1.908 382 A HA -0.182 4.138 4.320 0.000 0.000 0.218 382 A C 2.214 179.808 177.584 0.017 0.000 1.181 382 A CA 1.853 53.902 52.037 0.019 0.000 0.627 382 A CB -0.702 18.309 19.000 0.018 0.000 0.818 382 A HN 0.381 nan 8.150 nan 0.000 0.445 383 A N -1.589 121.241 122.820 0.017 0.000 2.276 383 A HA 0.190 4.510 4.320 0.000 0.000 0.212 383 A C 1.594 179.187 177.584 0.015 0.000 1.230 383 A CA 1.157 53.203 52.037 0.014 0.000 0.844 383 A CB -0.306 18.702 19.000 0.013 0.000 0.860 383 A HN 0.490 nan 8.150 nan 0.000 0.486 384 K N -1.135 119.275 120.400 0.017 0.000 2.483 384 K HA 0.299 4.619 4.320 0.000 0.000 0.206 384 K C 0.795 177.405 176.600 0.018 0.000 1.086 384 K CA 0.606 56.903 56.287 0.017 0.000 1.052 384 K CB 0.104 32.616 32.500 0.019 0.000 0.904 384 K HN 0.629 nan 8.250 nan 0.000 0.557 385 G N 1.283 110.094 108.800 0.018 0.000 2.176 385 G HA2 -0.263 3.697 3.960 0.000 0.000 0.252 385 G HA3 -0.263 3.697 3.960 0.000 0.000 0.252 385 G C -0.125 174.787 174.900 0.020 0.000 1.024 385 G CA 0.764 45.875 45.100 0.018 0.000 0.755 385 G HN 0.396 nan 8.290 nan 0.000 0.507 386 S N -2.119 113.595 115.700 0.023 0.000 2.776 386 S HA 0.848 5.318 4.470 0.000 0.000 0.306 386 S C -0.065 174.551 174.600 0.026 0.000 1.114 386 S CA -0.010 58.206 58.200 0.026 0.000 0.973 386 S CB 2.030 65.247 63.200 0.029 0.000 1.250 386 S HN 0.866 nan 8.310 nan 0.000 0.549 387 V N 3.444 123.375 119.914 0.029 0.000 2.638 387 V HA 0.527 4.647 4.120 0.000 0.000 0.306 387 V C -2.281 173.831 176.094 0.031 0.000 1.052 387 V CA -1.725 60.591 62.300 0.027 0.000 0.885 387 V CB 1.959 33.797 31.823 0.024 0.000 0.999 387 V HN 0.795 nan 8.190 nan 0.000 0.424 388 P HA 0.310 nan 4.420 nan 0.000 0.274 388 P C -0.186 177.128 177.300 0.023 0.000 1.231 388 P CA -0.256 62.865 63.100 0.036 0.000 0.790 388 P CB 1.144 32.867 31.700 0.037 0.000 0.951 389 I N 0.886 121.466 120.570 0.016 0.000 2.710 389 I HA 0.295 4.465 4.170 0.000 0.000 0.286 389 I C 1.346 177.454 176.117 -0.015 0.000 1.181 389 I CA 1.415 62.702 61.300 -0.022 0.000 1.430 389 I CB -0.537 37.410 38.000 -0.087 0.000 1.367 389 I HN 0.731 nan 8.210 nan 0.000 0.577 390 G N 6.177 114.964 108.800 -0.022 0.000 2.384 390 G HA2 -0.033 3.927 3.960 0.000 0.000 0.668 390 G HA3 -0.033 3.927 3.960 0.000 0.000 0.668 390 G C -1.045 173.853 174.900 -0.003 0.000 1.280 390 G CA -1.107 43.986 45.100 -0.012 0.000 0.992 390 G HN 0.330 nan 8.290 nan 0.000 0.512 391 I N 2.152 122.722 120.570 0.001 0.000 2.371 391 I HA 0.474 4.644 4.170 0.000 0.000 0.290 391 I C 1.628 177.749 176.117 0.008 0.000 1.028 391 I CA 0.323 61.626 61.300 0.004 0.000 1.345 391 I CB 0.036 38.038 38.000 0.003 0.000 1.407 391 I HN 0.928 nan 8.210 nan 0.000 0.501 392 G N 6.228 115.034 108.800 0.010 0.000 2.611 392 G HA2 0.174 4.134 3.960 0.000 0.000 0.273 392 G HA3 0.174 4.134 3.960 0.000 0.000 0.273 392 G C 0.014 174.921 174.900 0.012 0.000 1.305 392 G CA -0.661 44.446 45.100 0.012 0.000 1.010 392 G HN 0.579 nan 8.290 nan 0.000 0.509 393 K N 0.859 121.266 120.400 0.012 0.000 2.401 393 K HA 0.035 4.355 4.320 0.000 0.000 0.278 393 K C 0.190 176.798 176.600 0.015 0.000 1.018 393 K CA -0.109 56.184 56.287 0.011 0.000 0.981 393 K CB 0.295 32.802 32.500 0.011 0.000 0.933 393 K HN 0.506 nan 8.250 nan 0.000 0.477 394 N N 0.370 119.078 118.700 0.014 0.000 2.716 394 N HA -0.208 4.532 4.740 0.000 0.000 0.250 394 N C -0.537 174.994 175.510 0.035 0.000 1.033 394 N CA 0.578 53.640 53.050 0.021 0.000 0.727 394 N CB -1.553 36.946 38.487 0.021 0.000 0.950 394 N HN 0.455 nan 8.380 nan 0.000 0.541 395 C N -0.253 119.066 119.300 0.032 0.000 2.403 395 C HA 0.401 4.861 4.460 0.000 0.000 0.361 395 C C 0.912 175.953 174.990 0.085 0.000 1.274 395 C CA -0.491 58.558 59.018 0.052 0.000 2.433 395 C CB 1.377 29.137 27.740 0.033 0.000 2.323 395 C HN 0.430 nan 8.230 nan 0.000 0.614 396 H N 1.017 120.086 119.070 -0.001 0.000 2.934 396 H HA 0.583 5.139 4.556 0.000 0.000 0.340 396 H C -1.514 173.815 175.328 0.003 0.000 1.008 396 H CA -0.508 55.543 56.048 0.005 0.000 1.317 396 H CB 0.833 30.596 29.762 0.002 0.000 1.670 396 H HN 0.591 nan 8.280 nan 0.000 0.516 397 I N 4.992 125.678 120.570 0.194 0.000 2.478 397 I HA 0.294 4.464 4.170 0.000 0.000 0.287 397 I C -0.500 175.728 176.117 0.185 0.000 1.042 397 I CA -0.566 60.830 61.300 0.161 0.000 1.067 397 I CB 2.014 40.056 38.000 0.070 0.000 1.233 397 I HN 0.289 nan 8.210 nan 0.000 0.431 398 K N 5.982 126.499 120.400 0.196 0.000 2.422 398 K HA 0.489 4.809 4.320 0.000 0.000 0.251 398 K C -0.048 176.625 176.600 0.121 0.000 0.933 398 K CA -0.705 55.692 56.287 0.183 0.000 0.798 398 K CB 1.801 34.437 32.500 0.226 0.000 1.238 398 K HN 0.492 nan 8.250 nan 0.000 0.428 399 R N 0.413 121.000 120.500 0.145 0.000 3.225 399 R HA -0.220 4.120 4.340 0.000 0.000 0.245 399 R C -1.378 174.929 176.300 0.012 0.000 0.928 399 R CA 0.994 57.144 56.100 0.084 0.000 0.632 399 R CB -1.603 28.703 30.300 0.011 0.000 1.038 399 R HN 0.636 nan 8.270 nan 0.000 0.461 400 A N 0.512 123.393 122.820 0.101 0.000 2.469 400 A HA 0.793 5.114 4.320 0.000 0.000 0.299 400 A C -0.222 177.453 177.584 0.152 0.000 1.098 400 A CA -0.705 51.379 52.037 0.079 0.000 0.737 400 A CB 1.553 20.586 19.000 0.055 0.000 1.312 400 A HN 0.236 nan 8.150 nan 0.000 0.414 401 I N 2.436 123.088 120.570 0.136 0.000 2.382 401 I HA 0.270 4.440 4.170 0.000 0.000 0.285 401 I C -0.856 175.322 176.117 0.102 0.000 1.007 401 I CA -0.404 60.994 61.300 0.163 0.000 1.142 401 I CB 1.324 39.443 38.000 0.199 0.000 1.289 401 I HN 0.391 nan 8.210 nan 0.000 0.453 402 I N 5.262 125.879 120.570 0.077 0.000 2.310 402 I HA 0.193 4.363 4.170 0.000 0.000 0.287 402 I C 0.517 176.652 176.117 0.029 0.000 1.073 402 I CA -0.145 61.181 61.300 0.045 0.000 1.216 402 I CB 0.184 38.201 38.000 0.028 0.000 1.415 402 I HN 0.527 nan 8.210 nan 0.000 0.480 403 D N 5.494 125.908 120.400 0.022 0.000 2.335 403 D HA -0.013 4.627 4.640 0.000 0.000 0.236 403 D C 0.487 176.775 176.300 -0.020 0.000 1.297 403 D CA 0.080 54.079 54.000 -0.001 0.000 0.906 403 D CB 0.995 41.781 40.800 -0.023 0.000 1.164 403 D HN 0.160 nan 8.370 nan 0.000 0.469 404 K N 1.858 122.237 120.400 -0.035 0.000 2.524 404 K HA -0.075 4.245 4.320 0.000 0.000 0.279 404 K C 0.372 176.926 176.600 -0.077 0.000 0.993 404 K CA 0.261 56.511 56.287 -0.063 0.000 1.030 404 K CB -0.071 32.392 32.500 -0.061 0.000 0.891 404 K HN 0.414 nan 8.250 nan 0.000 0.488 405 N N -1.411 117.215 118.700 -0.124 0.000 2.753 405 N HA -0.213 4.527 4.740 0.000 0.000 0.251 405 N C -0.359 175.106 175.510 -0.075 0.000 1.097 405 N CA 1.247 54.210 53.050 -0.146 0.000 0.786 405 N CB -1.685 36.716 38.487 -0.144 0.000 1.137 405 N HN 0.715 nan 8.380 nan 0.000 0.566 406 A N 0.754 123.545 122.820 -0.049 0.000 2.520 406 A HA 0.304 4.624 4.320 0.000 0.000 0.245 406 A C 0.718 178.292 177.584 -0.016 0.000 1.072 406 A CA 0.097 52.123 52.037 -0.018 0.000 0.761 406 A CB 0.241 19.238 19.000 -0.005 0.000 1.004 406 A HN 0.260 nan 8.150 nan 0.000 0.499 407 R N 2.645 123.145 120.500 0.001 0.000 2.280 407 R HA 0.363 4.703 4.340 0.000 0.000 0.326 407 R C -1.079 175.228 176.300 0.012 0.000 1.080 407 R CA 0.048 56.152 56.100 0.007 0.000 1.002 407 R CB 0.552 30.862 30.300 0.017 0.000 1.136 407 R HN 0.670 nan 8.270 nan 0.000 0.509 408 I N 2.368 122.943 120.570 0.008 0.000 2.307 408 I HA 0.208 4.379 4.170 0.000 0.000 0.289 408 I C 1.153 177.277 176.117 0.011 0.000 1.021 408 I CA -0.421 60.884 61.300 0.009 0.000 1.224 408 I CB 1.547 39.550 38.000 0.005 0.000 1.376 408 I HN 0.590 nan 8.210 nan 0.000 0.470 409 G N 4.990 113.798 108.800 0.013 0.000 2.699 409 G HA2 0.046 4.006 3.960 0.000 0.000 0.246 409 G HA3 0.046 4.006 3.960 0.000 0.000 0.246 409 G C -0.128 174.780 174.900 0.013 0.000 1.219 409 G CA -0.501 44.608 45.100 0.014 0.000 0.866 409 G HN 0.553 nan 8.290 nan 0.000 0.572 410 D N 0.401 120.810 120.400 0.014 0.000 2.423 410 D HA 0.003 4.643 4.640 0.000 0.000 0.238 410 D C 0.906 177.215 176.300 0.014 0.000 1.142 410 D CA 0.355 54.363 54.000 0.014 0.000 0.884 410 D CB 0.527 41.335 40.800 0.013 0.000 1.199 410 D HN 0.494 nan 8.370 nan 0.000 0.438 411 N N -1.245 117.466 118.700 0.017 0.000 2.900 411 N HA -0.187 4.553 4.740 0.000 0.000 0.240 411 N C -0.101 175.419 175.510 0.017 0.000 0.953 411 N CA 0.385 53.446 53.050 0.019 0.000 0.950 411 N CB -1.215 37.280 38.487 0.014 0.000 1.102 411 N HN 0.198 nan 8.380 nan 0.000 0.593 412 V N 1.851 121.773 119.914 0.013 0.000 2.788 412 V HA -0.008 4.112 4.120 0.000 0.000 0.307 412 V C 0.807 176.908 176.094 0.012 0.000 1.069 412 V CA 0.626 62.928 62.300 0.002 0.000 1.173 412 V CB 0.950 32.770 31.823 -0.005 0.000 0.925 412 V HN 0.027 nan 8.190 nan 0.000 0.492 413 K N 5.629 126.023 120.400 -0.010 0.000 2.463 413 K HA 0.552 4.872 4.320 0.000 0.000 0.255 413 K C -0.955 175.613 176.600 -0.053 0.000 0.942 413 K CA -0.327 55.953 56.287 -0.013 0.000 0.814 413 K CB 2.300 34.773 32.500 -0.044 0.000 1.122 413 K HN 0.497 nan 8.250 nan 0.000 0.425 414 I N 5.210 125.761 120.570 -0.032 0.000 2.557 414 I HA 0.183 4.353 4.170 0.000 0.000 0.277 414 I C 0.707 176.795 176.117 -0.047 0.000 1.106 414 I CA -0.197 61.063 61.300 -0.067 0.000 1.180 414 I CB 0.427 38.392 38.000 -0.058 0.000 1.392 414 I HN 0.442 nan 8.210 nan 0.000 0.506 415 I N 2.154 122.670 120.570 -0.091 0.000 4.139 415 I HA 0.105 4.276 4.170 0.000 0.000 0.320 415 I C 0.898 176.977 176.117 -0.063 0.000 1.290 415 I CA 0.172 61.415 61.300 -0.095 0.000 1.253 415 I CB -0.927 36.965 38.000 -0.179 0.000 1.122 415 I HN 0.633 nan 8.210 nan 0.000 0.421 416 N N 2.903 121.564 118.700 -0.065 0.000 2.696 416 N HA -0.261 4.479 4.740 0.000 0.000 0.256 416 N C 0.884 176.372 175.510 -0.038 0.000 1.031 416 N CA 0.678 53.701 53.050 -0.045 0.000 0.730 416 N CB -0.954 37.512 38.487 -0.035 0.000 0.894 416 N HN 0.404 nan 8.380 nan 0.000 0.544 417 K N -0.349 120.024 120.400 -0.045 0.000 2.211 417 K HA -0.132 4.188 4.320 0.000 0.000 0.204 417 K C 0.324 176.909 176.600 -0.025 0.000 1.047 417 K CA 1.643 57.906 56.287 -0.039 0.000 0.935 417 K CB 0.065 32.539 32.500 -0.044 0.000 0.728 417 K HN 0.376 nan 8.250 nan 0.000 0.452 418 D N 0.729 121.116 120.400 -0.021 0.000 2.340 418 D HA -0.022 4.619 4.640 0.000 0.000 0.220 418 D C -0.210 176.082 176.300 -0.013 0.000 1.039 418 D CA 0.254 54.245 54.000 -0.014 0.000 0.866 418 D CB 0.014 40.807 40.800 -0.011 0.000 0.913 418 D HN 0.196 nan 8.370 nan 0.000 0.523 419 N N 0.111 118.802 118.700 -0.015 0.000 2.708 419 N HA -0.170 4.570 4.740 0.000 0.000 0.249 419 N C -0.403 175.098 175.510 -0.015 0.000 1.097 419 N CA 0.213 53.255 53.050 -0.013 0.000 0.710 419 N CB -1.524 36.958 38.487 -0.008 0.000 1.032 419 N HN 0.102 nan 8.380 nan 0.000 0.551 420 V N 0.761 120.665 119.914 -0.017 0.000 2.694 420 V HA -0.123 3.997 4.120 0.000 0.000 0.306 420 V C 1.727 177.803 176.094 -0.029 0.000 1.054 420 V CA 0.793 63.080 62.300 -0.021 0.000 1.161 420 V CB 1.453 33.266 31.823 -0.017 0.000 0.916 420 V HN 0.297 nan 8.190 nan 0.000 0.490 421 Q N 2.230 122.010 119.800 -0.034 0.000 2.259 421 Q HA 0.119 4.459 4.340 0.000 0.000 0.201 421 Q C 0.297 176.259 176.000 -0.062 0.000 0.938 421 Q CA 1.166 56.947 55.803 -0.037 0.000 0.872 421 Q CB 0.491 29.214 28.738 -0.024 0.000 0.971 421 Q HN 0.814 nan 8.270 nan 0.000 0.494 422 E N -1.011 119.135 120.200 -0.090 0.000 2.314 422 E HA 0.704 5.055 4.350 0.000 0.000 0.272 422 E C -1.558 174.909 176.600 -0.222 0.000 0.884 422 E CA -0.753 55.547 56.400 -0.168 0.000 0.753 422 E CB 2.092 31.718 29.700 -0.123 0.000 1.213 422 E HN 0.032 nan 8.360 nan 0.000 0.432 423 A N 0.929 123.499 122.820 -0.417 0.000 2.508 423 A HA 0.564 4.884 4.320 0.000 0.000 0.297 423 A C -1.132 176.077 177.584 -0.624 0.000 1.036 423 A CA -0.368 51.442 52.037 -0.378 0.000 0.957 423 A CB 0.919 19.803 19.000 -0.194 0.000 1.428 423 A HN 0.536 nan 8.150 nan 0.000 0.393 424 A N 3.126 125.700 122.820 -0.409 0.000 2.650 424 A HA 0.587 4.907 4.320 0.000 0.000 0.320 424 A C 0.353 177.867 177.584 -0.118 0.000 1.466 424 A CA -0.419 51.528 52.037 -0.150 0.000 1.099 424 A CB -0.185 18.881 19.000 0.111 0.000 1.136 424 A HN 0.557 nan 8.150 nan 0.000 0.532 425 R N 2.099 122.451 120.500 -0.246 0.000 2.791 425 R HA 0.141 4.481 4.340 0.000 0.000 0.357 425 R C 0.258 176.399 176.300 -0.264 0.000 1.173 425 R CA -0.255 55.597 56.100 -0.413 0.000 1.060 425 R CB -0.096 29.563 30.300 -1.068 0.000 1.406 425 R HN 0.739 nan 8.270 nan 0.000 0.580 426 E N 0.651 120.836 120.200 -0.024 0.000 2.082 426 E HA -0.198 4.152 4.350 0.000 0.000 0.215 426 E C 1.288 177.892 176.600 0.006 0.000 1.048 426 E CA 2.500 58.925 56.400 0.041 0.000 0.869 426 E CB -0.294 29.467 29.700 0.102 0.000 0.773 426 E HN 0.177 nan 8.360 nan 0.000 0.466 427 T N 1.015 115.567 114.554 -0.003 0.000 2.848 427 T HA -0.159 4.191 4.350 0.000 0.000 0.269 427 T C 0.620 175.331 174.700 0.018 0.000 1.081 427 T CA 1.532 63.636 62.100 0.008 0.000 1.125 427 T CB -0.209 68.661 68.868 0.003 0.000 0.848 427 T HN 0.133 nan 8.240 nan 0.000 0.503 428 D N -0.099 120.299 120.400 -0.003 0.000 2.368 428 D HA 0.287 4.927 4.640 0.000 0.000 0.218 428 D C 1.497 177.909 176.300 0.186 0.000 1.112 428 D CA 0.424 54.473 54.000 0.082 0.000 0.834 428 D CB 0.249 41.117 40.800 0.113 0.000 0.953 428 D HN 0.466 nan 8.370 nan 0.000 0.505 429 G N 1.217 110.090 108.800 0.122 0.000 2.143 429 G HA2 -0.287 3.673 3.960 0.000 0.000 0.249 429 G HA3 -0.287 3.673 3.960 0.000 0.000 0.249 429 G C 0.073 175.131 174.900 0.264 0.000 0.981 429 G CA 0.820 46.017 45.100 0.162 0.000 0.665 429 G HN 0.495 nan 8.290 nan 0.000 0.528 430 Y N -3.031 117.319 120.300 0.083 0.000 2.744 430 Y HA 0.829 5.379 4.550 0.000 0.000 0.330 430 Y C -1.134 174.897 175.900 0.218 0.000 1.263 430 Y CA -2.529 55.639 58.100 0.113 0.000 1.065 430 Y CB 1.080 39.584 38.460 0.074 0.000 1.306 430 Y HN 0.603 nan 8.280 nan 0.000 0.459 431 F N 1.615 121.665 119.950 0.166 0.000 2.650 431 F HA 0.708 5.235 4.527 0.000 0.000 0.310 431 F C -2.029 173.868 175.800 0.161 0.000 1.112 431 F CA -1.174 56.862 58.000 0.060 0.000 0.986 431 F CB 1.641 40.677 39.000 0.061 0.000 1.285 431 F HN 0.536 nan 8.300 nan 0.000 0.440 432 I N 4.875 125.295 120.570 -0.250 0.000 2.378 432 I HA 0.466 4.636 4.170 0.000 0.000 0.291 432 I C -1.075 174.926 176.117 -0.193 0.000 0.992 432 I CA -0.910 60.337 61.300 -0.087 0.000 1.154 432 I CB 1.978 39.952 38.000 -0.042 0.000 1.315 432 I HN 0.417 nan 8.210 nan 0.000 0.448 433 K N 3.453 123.866 120.400 0.021 0.000 2.482 433 K HA 0.438 4.758 4.320 0.000 0.000 0.251 433 K C -0.006 176.611 176.600 0.029 0.000 0.936 433 K CA -0.407 55.923 56.287 0.071 0.000 0.791 433 K CB 1.672 34.330 32.500 0.264 0.000 1.213 433 K HN 0.488 nan 8.250 nan 0.000 0.428 434 S N 2.483 118.193 115.700 0.018 0.000 3.419 434 S HA -0.201 4.269 4.470 0.000 0.000 0.350 434 S C 0.932 175.514 174.600 -0.029 0.000 1.128 434 S CA 1.580 59.782 58.200 0.004 0.000 0.999 434 S CB -1.773 61.441 63.200 0.022 0.000 0.923 434 S HN 1.383 nan 8.310 nan 0.000 0.522 435 G N -0.605 108.173 108.800 -0.037 0.000 2.199 435 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 435 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 435 G C 0.037 174.892 174.900 -0.075 0.000 0.982 435 G CA 0.171 45.242 45.100 -0.047 0.000 0.632 435 G HN 0.720 nan 8.290 nan 0.000 0.529 436 I N 1.609 122.121 120.570 -0.097 0.000 2.342 436 I HA 0.431 4.601 4.170 0.000 0.000 0.291 436 I C 0.614 176.714 176.117 -0.028 0.000 1.010 436 I CA -0.998 60.216 61.300 -0.142 0.000 1.308 436 I CB 1.703 39.557 38.000 -0.243 0.000 1.400 436 I HN -0.114 nan 8.210 nan 0.000 0.488 437 V N 5.423 125.330 119.914 -0.011 0.000 2.498 437 V HA 0.277 4.397 4.120 0.000 0.000 0.279 437 V C 0.257 176.405 176.094 0.091 0.000 1.048 437 V CA -0.132 62.202 62.300 0.057 0.000 0.967 437 V CB 1.332 33.153 31.823 -0.003 0.000 0.988 437 V HN 0.737 nan 8.190 nan 0.000 0.473 438 T N 4.292 118.949 114.554 0.172 0.000 2.864 438 T HA 0.373 4.724 4.350 0.000 0.000 0.299 438 T C -0.341 174.463 174.700 0.174 0.000 1.011 438 T CA -0.334 61.858 62.100 0.154 0.000 0.975 438 T CB 1.339 70.298 68.868 0.152 0.000 0.962 438 T HN 0.324 nan 8.240 nan 0.000 0.448 439 V N 5.526 125.510 119.914 0.117 0.000 2.455 439 V HA 0.269 4.389 4.120 0.000 0.000 0.273 439 V C 0.844 176.978 176.094 0.066 0.000 1.045 439 V CA -0.675 61.693 62.300 0.114 0.000 0.976 439 V CB 0.174 32.035 31.823 0.064 0.000 0.993 439 V HN 0.792 nan 8.190 nan 0.000 0.475 440 I N 4.462 125.070 120.570 0.064 0.000 2.872 440 I HA 0.028 4.198 4.170 0.000 0.000 0.291 440 I C 1.019 177.129 176.117 -0.012 0.000 1.216 440 I CA 0.146 61.441 61.300 -0.007 0.000 1.424 440 I CB 0.221 38.213 38.000 -0.013 0.000 1.351 440 I HN 0.637 nan 8.210 nan 0.000 0.592 441 K N 6.128 126.504 120.400 -0.041 0.000 2.511 441 K HA -0.112 4.208 4.320 0.000 0.000 0.280 441 K C 0.156 176.748 176.600 -0.015 0.000 1.008 441 K CA 0.293 56.562 56.287 -0.032 0.000 1.050 441 K CB 0.299 32.774 32.500 -0.042 0.000 0.889 441 K HN 0.711 nan 8.250 nan 0.000 0.484 442 D N 0.143 120.537 120.400 -0.010 0.000 2.946 442 D HA -0.198 4.442 4.640 0.000 0.000 0.202 442 D C -0.235 176.075 176.300 0.017 0.000 1.068 442 D CA 1.423 55.426 54.000 0.005 0.000 1.011 442 D CB -1.167 39.643 40.800 0.017 0.000 1.105 442 D HN 0.747 nan 8.370 nan 0.000 0.425 443 A N 0.267 123.099 122.820 0.020 0.000 2.483 443 A HA 0.374 4.694 4.320 0.000 0.000 0.238 443 A C 0.235 177.843 177.584 0.039 0.000 1.070 443 A CA 0.122 52.182 52.037 0.039 0.000 0.770 443 A CB 0.462 19.498 19.000 0.060 0.000 1.008 443 A HN 0.259 nan 8.150 nan 0.000 0.497 444 L N 3.812 125.063 121.223 0.047 0.000 2.318 444 L HA 0.472 4.812 4.340 0.000 0.000 0.277 444 L C -0.986 175.915 176.870 0.050 0.000 1.008 444 L CA -0.349 54.517 54.840 0.042 0.000 0.846 444 L CB 1.010 43.092 42.059 0.038 0.000 1.220 444 L HN 0.501 nan 8.230 nan 0.000 0.423 445 I N 7.225 127.820 120.570 0.042 0.000 2.287 445 I HA 0.336 4.506 4.170 0.000 0.000 0.290 445 I C -2.007 174.127 176.117 0.028 0.000 1.069 445 I CA -2.219 59.105 61.300 0.040 0.000 1.237 445 I CB 0.566 38.576 38.000 0.017 0.000 1.418 445 I HN 0.422 nan 8.210 nan 0.000 0.481 446 P HA -0.021 nan 4.420 nan 0.000 0.266 446 P C 0.182 177.493 177.300 0.019 0.000 1.193 446 P CA 0.155 63.270 63.100 0.026 0.000 0.770 446 P CB 0.414 32.132 31.700 0.030 0.000 0.836 447 S N 1.811 117.521 115.700 0.017 0.000 2.560 447 S HA 0.356 4.826 4.470 0.000 0.000 0.284 447 S C 1.391 175.997 174.600 0.011 0.000 1.327 447 S CA 0.379 58.587 58.200 0.013 0.000 1.055 447 S CB -0.220 62.989 63.200 0.014 0.000 0.868 447 S HN 0.976 nan 8.310 nan 0.000 0.506 448 G N 2.088 110.893 108.800 0.008 0.000 2.284 448 G HA2 -0.230 3.730 3.960 0.000 0.000 0.230 448 G HA3 -0.230 3.730 3.960 0.000 0.000 0.230 448 G C 0.204 175.104 174.900 0.001 0.000 1.021 448 G CA -0.063 45.041 45.100 0.006 0.000 0.619 448 G HN 0.744 nan 8.290 nan 0.000 0.510 449 I N 1.945 122.515 120.570 0.001 0.000 2.932 449 I HA 0.213 4.383 4.170 0.000 0.000 0.295 449 I C 1.036 177.137 176.117 -0.027 0.000 1.227 449 I CA 0.643 61.939 61.300 -0.007 0.000 1.429 449 I CB 0.111 38.109 38.000 -0.004 0.000 1.339 449 I HN 0.194 nan 8.210 nan 0.000 0.589 450 I N 6.505 127.054 120.570 -0.035 0.000 2.608 450 I HA 0.533 4.703 4.170 0.000 0.000 0.295 450 I C -0.081 175.987 176.117 -0.081 0.000 1.049 450 I CA -0.442 60.825 61.300 -0.054 0.000 1.063 450 I CB 2.315 40.292 38.000 -0.038 0.000 1.248 450 I HN 0.394 nan 8.210 nan 0.000 0.424 451 I N 0.000 120.498 120.570 -0.120 0.000 2.984 451 I HA 0.000 4.170 4.170 0.000 0.000 0.288 451 I CA 0.000 61.202 61.300 -0.164 0.000 1.566 451 I CB 0.000 37.767 38.000 -0.389 0.000 1.214 451 I HN 0.000 nan 8.210 nan 0.000 0.494