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 2feu_1_A DATA FIRST_RESID 11 DATA SEQUENCE LAPLPPHVPE HLVFDFDMYN PSNLSAGVQE AWAVLQESNV PDLVWTRCNG DATA SEQUENCE GHWIATRGQL IREAYEDYRH FSSECPFIPR EAGEAYDFIP TSMDPPEQRQ DATA SEQUENCE FRALANQVVG MPVVDKLENR IQELACSLIE SLRPQGQCNF TEDYAEPFPI DATA SEQUENCE RIFMLLAGLP EEDIPHLKYL TDQMTRPDGS MTFAEAKEAL YDYLIPIIEQ DATA SEQUENCE RRQKPGTDAI SIVANGQVNG RPITSDEAKR MCGLLLVGGL DTVVNFLSFS DATA SEQUENCE MEFLAKSPEH RQELIERPER IPAACEELLR RFSLVADGRI LTSDYEFHGV DATA SEQUENCE QLKKGDQILL PQMLSGLDER ENACPMHVDF SRQKVSHTTF GHGSHLCLGQ DATA SEQUENCE HLARREIIVT LKEWLTRIPD FSIAPGAQIQ HKSGIVSGVQ ALPLVWDPAT DATA SEQUENCE TKAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.880 176.870 0.017 0.000 1.165 11 L CA 0.000 54.840 54.840 0.001 0.000 0.813 11 L CB 0.000 42.059 42.059 0.001 0.000 0.961 12 A N 1.567 124.407 122.820 0.033 0.000 2.350 12 A HA 0.936 5.259 4.320 0.006 0.000 0.324 12 A C -2.574 175.054 177.584 0.073 0.000 1.118 12 A CA -1.494 50.577 52.037 0.056 0.000 0.783 12 A CB 1.100 20.145 19.000 0.075 0.000 1.236 12 A HN 0.492 nan 8.150 nan 0.000 0.457 13 P HA 0.084 nan 4.420 nan 0.000 0.260 13 P C -0.379 176.946 177.300 0.042 0.000 1.172 13 P CA 0.032 63.156 63.100 0.040 0.000 0.760 13 P CB 0.177 31.895 31.700 0.031 0.000 0.773 14 L N 7.678 128.902 121.223 0.001 0.000 2.462 14 L HA 0.216 4.560 4.340 0.006 0.000 0.272 14 L C -1.944 174.826 176.870 -0.165 0.000 1.166 14 L CA -1.321 53.463 54.840 -0.094 0.000 0.880 14 L CB -0.630 41.359 42.059 -0.117 0.000 1.142 14 L HN 0.345 nan 8.230 nan 0.000 0.473 15 P HA 0.167 nan 4.420 nan 0.000 0.271 15 P C -2.187 175.010 177.300 -0.171 0.000 1.233 15 P CA -0.822 62.140 63.100 -0.230 0.000 0.789 15 P CB 0.062 31.521 31.700 -0.401 0.000 0.951 16 P HA -0.152 nan 4.420 nan 0.000 0.215 16 P C 1.266 178.597 177.300 0.051 0.000 1.157 16 P CA 1.412 64.528 63.100 0.027 0.000 0.859 16 P CB -0.361 31.374 31.700 0.059 0.000 0.786 17 H N -1.367 117.661 119.070 -0.070 0.000 2.546 17 H HA 0.065 4.625 4.556 0.006 0.000 0.277 17 H C 0.061 175.382 175.328 -0.012 0.000 1.004 17 H CA 0.369 56.409 56.048 -0.013 0.000 1.231 17 H CB -1.271 28.515 29.762 0.040 0.000 1.382 17 H HN -0.063 nan 8.280 nan 0.000 0.580 18 V N 5.863 125.445 119.914 -0.555 0.000 2.389 18 V HA 0.127 4.251 4.120 0.006 0.000 0.264 18 V C -1.324 174.596 176.094 -0.290 0.000 1.049 18 V CA -1.310 60.632 62.300 -0.596 0.000 0.932 18 V CB 1.462 32.535 31.823 -1.249 0.000 1.011 18 V HN 0.288 nan 8.190 nan 0.000 0.475 19 P HA 0.076 nan 4.420 nan 0.000 0.323 19 P C -0.007 177.283 177.300 -0.017 0.000 1.374 19 P CA 0.465 63.571 63.100 0.010 0.000 0.798 19 P CB 1.126 32.913 31.700 0.146 0.000 1.763 20 E N -2.814 117.455 120.200 0.116 0.000 2.467 20 E HA -0.026 4.328 4.350 0.006 0.000 0.213 20 E C 1.762 178.430 176.600 0.112 0.000 0.823 20 E CA 0.203 56.648 56.400 0.076 0.000 1.233 20 E CB -0.789 28.955 29.700 0.073 0.000 1.233 20 E HN 0.546 nan 8.360 nan 0.000 0.585 21 H N 0.874 119.958 119.070 0.023 0.000 2.502 21 H HA 0.117 4.677 4.556 0.006 0.000 0.283 21 H C 1.290 176.661 175.328 0.070 0.000 1.015 21 H CA 0.696 56.765 56.048 0.035 0.000 1.298 21 H CB -0.147 29.634 29.762 0.030 0.000 1.411 21 H HN 0.126 nan 8.280 nan 0.000 0.556 22 L N 1.609 122.643 121.223 -0.316 0.000 2.629 22 L HA 0.183 4.526 4.340 0.006 0.000 0.230 22 L C 0.022 176.933 176.870 0.068 0.000 1.151 22 L CA -0.274 54.497 54.840 -0.115 0.000 0.924 22 L CB 0.547 42.535 42.059 -0.118 0.000 1.137 22 L HN -0.049 nan 8.230 nan 0.000 0.457 23 V N 1.032 120.979 119.914 0.056 0.000 2.372 23 V HA 0.086 4.210 4.120 0.006 0.000 0.261 23 V C -0.438 175.731 176.094 0.124 0.000 1.055 23 V CA 0.007 62.372 62.300 0.108 0.000 0.930 23 V CB 0.523 32.383 31.823 0.063 0.000 1.031 23 V HN 0.074 nan 8.190 nan 0.000 0.479 24 F N 3.972 123.925 119.950 0.005 0.000 2.366 24 F HA 0.496 5.027 4.527 0.005 0.000 0.366 24 F C 0.208 175.990 175.800 -0.030 0.000 1.096 24 F CA -1.696 56.298 58.000 -0.011 0.000 1.060 24 F CB 1.121 40.108 39.000 -0.022 0.000 1.282 24 F HN 0.489 nan 8.300 nan 0.000 0.450 25 D N 6.323 126.839 120.400 0.193 0.000 2.489 25 D HA 0.038 4.681 4.640 0.006 0.000 0.237 25 D C -0.760 175.688 176.300 0.248 0.000 1.212 25 D CA 0.674 54.750 54.000 0.127 0.000 1.058 25 D CB -0.415 40.388 40.800 0.006 0.000 1.098 25 D HN 0.245 nan 8.370 nan 0.000 0.509 26 F N 1.871 121.868 119.950 0.077 0.000 2.420 26 F HA 0.291 4.821 4.527 0.005 0.000 0.342 26 F C -0.179 175.517 175.800 -0.173 0.000 1.113 26 F CA -1.240 56.725 58.000 -0.058 0.000 1.059 26 F CB 1.252 40.081 39.000 -0.285 0.000 1.128 26 F HN -0.055 nan 8.300 nan 0.000 0.475 27 D N 6.933 126.801 120.400 -0.887 0.000 2.454 27 D HA 0.127 4.771 4.640 0.006 0.000 0.225 27 D C 0.994 176.694 176.300 -0.999 0.000 1.081 27 D CA -0.421 53.192 54.000 -0.644 0.000 0.864 27 D CB 0.918 41.510 40.800 -0.347 0.000 1.040 27 D HN 0.738 nan 8.370 nan 0.000 0.517 28 M N 1.961 121.102 119.600 -0.765 0.000 2.358 28 M HA -0.126 4.358 4.480 0.006 0.000 0.264 28 M C 0.099 176.151 176.300 -0.413 0.000 1.064 28 M CA 1.340 56.258 55.300 -0.636 0.000 1.093 28 M CB -0.215 32.197 32.600 -0.313 0.000 1.401 28 M HN 0.188 nan 8.290 nan 0.000 0.440 29 Y N 0.723 120.940 120.300 -0.137 0.000 2.457 29 Y HA 0.324 4.878 4.550 0.005 0.000 0.263 29 Y C 0.330 176.191 175.900 -0.063 0.000 1.164 29 Y CA -0.144 57.931 58.100 -0.041 0.000 1.274 29 Y CB 0.317 38.760 38.460 -0.028 0.000 1.097 29 Y HN 0.500 nan 8.280 nan 0.000 0.523 30 N N 0.597 119.260 118.700 -0.062 0.000 2.968 30 N HA 0.058 4.801 4.740 0.006 0.000 0.192 30 N C -3.203 172.188 175.510 -0.199 0.000 1.357 30 N CA -0.792 52.218 53.050 -0.066 0.000 1.069 30 N CB 0.745 39.220 38.487 -0.020 0.000 1.596 30 N HN -0.190 nan 8.380 nan 0.000 0.588 31 P HA 0.080 nan 4.420 nan 0.000 0.269 31 P C 0.628 177.872 177.300 -0.094 0.000 1.209 31 P CA 0.044 62.932 63.100 -0.354 0.000 0.776 31 P CB 1.486 33.020 31.700 -0.277 0.000 0.876 32 S N 2.307 117.983 115.700 -0.040 0.000 2.359 32 S HA -0.196 4.278 4.470 0.006 0.000 0.223 32 S C 1.060 175.686 174.600 0.044 0.000 1.039 32 S CA 1.946 60.157 58.200 0.018 0.000 1.042 32 S CB -0.852 62.380 63.200 0.054 0.000 0.915 32 S HN 0.624 nan 8.310 nan 0.000 0.439 33 N N 1.356 120.103 118.700 0.080 0.000 2.389 33 N HA 0.232 4.975 4.740 0.006 0.000 0.237 33 N C 0.743 176.306 175.510 0.089 0.000 1.148 33 N CA -0.104 52.994 53.050 0.079 0.000 0.854 33 N CB 0.058 38.600 38.487 0.091 0.000 1.115 33 N HN 0.142 nan 8.380 nan 0.000 0.492 34 L N 0.606 121.880 121.223 0.086 0.000 2.187 34 L HA -0.186 4.157 4.340 0.006 0.000 0.213 34 L C 2.064 178.977 176.870 0.071 0.000 1.100 34 L CA 1.445 56.351 54.840 0.111 0.000 0.765 34 L CB -0.741 41.380 42.059 0.104 0.000 0.904 34 L HN 0.337 nan 8.230 nan 0.000 0.437 35 S N -0.853 114.873 115.700 0.042 0.000 2.399 35 S HA -0.090 4.383 4.470 0.006 0.000 0.231 35 S C 1.900 176.495 174.600 -0.009 0.000 1.022 35 S CA 0.711 58.918 58.200 0.012 0.000 0.983 35 S CB -0.818 62.391 63.200 0.016 0.000 0.803 35 S HN 0.477 nan 8.310 nan 0.000 0.480 36 A N 1.038 123.869 122.820 0.019 0.000 2.259 36 A HA 0.585 4.908 4.320 0.006 0.000 0.208 36 A C 1.123 178.719 177.584 0.020 0.000 1.201 36 A CA 0.271 52.320 52.037 0.021 0.000 0.824 36 A CB -1.002 18.025 19.000 0.044 0.000 0.838 36 A HN 1.632 nan 8.150 nan 0.000 0.485 37 G N -2.225 106.568 108.800 -0.011 0.000 2.742 37 G HA2 0.074 4.037 3.960 0.006 0.000 0.686 37 G HA3 0.074 4.037 3.960 0.006 0.000 0.686 37 G C 0.416 175.478 174.900 0.269 0.000 1.220 37 G CA -0.182 44.934 45.100 0.025 0.000 0.783 37 G HN 0.895 nan 8.290 nan 0.000 0.646 38 V N 1.604 121.854 119.914 0.560 0.000 2.343 38 V HA -0.174 3.949 4.120 0.006 0.000 0.247 38 V C 2.681 178.987 176.094 0.353 0.000 1.051 38 V CA 3.344 65.918 62.300 0.457 0.000 1.036 38 V CB -0.314 31.776 31.823 0.446 0.000 0.654 38 V HN 0.814 nan 8.190 nan 0.000 0.451 39 Q N -0.149 119.756 119.800 0.175 0.000 2.124 39 Q HA -0.200 4.144 4.340 0.006 0.000 0.202 39 Q C 2.103 178.176 176.000 0.123 0.000 0.977 39 Q CA 2.072 57.905 55.803 0.049 0.000 0.850 39 Q CB -0.286 28.401 28.738 -0.086 0.000 0.901 39 Q HN 0.678 nan 8.270 nan 0.000 0.429 40 E N 0.104 120.387 120.200 0.140 0.000 2.077 40 E HA -0.116 4.237 4.350 0.006 0.000 0.193 40 E C 1.827 178.517 176.600 0.150 0.000 0.989 40 E CA 1.206 57.673 56.400 0.112 0.000 0.800 40 E CB -0.440 29.320 29.700 0.101 0.000 0.746 40 E HN 0.395 nan 8.360 nan 0.000 0.452 41 A N -0.095 122.860 122.820 0.225 0.000 1.908 41 A HA -0.184 4.140 4.320 0.006 0.000 0.218 41 A C 1.749 179.470 177.584 0.229 0.000 1.181 41 A CA 1.476 53.659 52.037 0.244 0.000 0.627 41 A CB -0.968 18.209 19.000 0.295 0.000 0.818 41 A HN 0.376 nan 8.150 nan 0.000 0.445 42 W N -0.647 120.686 121.300 0.055 0.000 2.584 42 W HA 0.272 4.935 4.660 0.005 0.000 0.264 42 W C 2.561 178.940 176.519 -0.232 0.000 1.264 42 W CA 0.577 57.842 57.345 -0.134 0.000 1.306 42 W CB -0.244 29.153 29.460 -0.105 0.000 1.110 42 W HN 0.364 nan 8.180 nan 0.000 0.606 43 A N 0.474 123.341 122.820 0.079 0.000 2.070 43 A HA -0.131 4.193 4.320 0.006 0.000 0.220 43 A C 2.006 179.560 177.584 -0.050 0.000 1.159 43 A CA 1.863 53.897 52.037 -0.005 0.000 0.656 43 A CB -1.187 17.818 19.000 0.008 0.000 0.800 43 A HN 0.238 nan 8.150 nan 0.000 0.453 44 V N -2.237 117.650 119.914 -0.045 0.000 2.720 44 V HA -0.146 3.978 4.120 0.006 0.000 0.256 44 V C 1.886 177.919 176.094 -0.100 0.000 1.082 44 V CA 1.770 64.064 62.300 -0.009 0.000 1.101 44 V CB -0.953 30.927 31.823 0.094 0.000 0.693 44 V HN 0.464 nan 8.190 nan 0.000 0.479 45 L N -0.388 120.634 121.223 -0.335 0.000 2.610 45 L HA 0.095 4.438 4.340 0.006 0.000 0.232 45 L C 2.219 178.942 176.870 -0.247 0.000 1.149 45 L CA 0.855 55.389 54.840 -0.509 0.000 0.872 45 L CB -0.330 41.282 42.059 -0.744 0.000 0.992 45 L HN 0.431 nan 8.230 nan 0.000 0.447 46 Q N -0.561 119.156 119.800 -0.138 0.000 2.159 46 Q HA 0.149 4.493 4.340 0.006 0.000 0.217 46 Q C -0.169 175.808 176.000 -0.039 0.000 0.818 46 Q CA -0.177 55.575 55.803 -0.084 0.000 1.008 46 Q CB 0.831 29.523 28.738 -0.077 0.000 1.148 46 Q HN 0.472 nan 8.270 nan 0.000 0.491 47 E N 0.440 120.633 120.200 -0.011 0.000 2.392 47 E HA 0.012 4.366 4.350 0.006 0.000 0.259 47 E C 0.922 177.531 176.600 0.016 0.000 1.108 47 E CA 0.306 56.714 56.400 0.013 0.000 0.916 47 E CB 0.832 30.558 29.700 0.043 0.000 0.989 47 E HN 0.135 nan 8.360 nan 0.000 0.432 48 S N 1.773 117.481 115.700 0.014 0.000 2.400 48 S HA -0.222 4.251 4.470 0.006 0.000 0.232 48 S C 1.286 175.901 174.600 0.025 0.000 1.025 48 S CA 1.470 59.677 58.200 0.012 0.000 0.993 48 S CB -0.405 62.800 63.200 0.008 0.000 0.808 48 S HN 0.644 nan 8.310 nan 0.000 0.478 49 N N 1.465 120.188 118.700 0.038 0.000 2.550 49 N HA -0.002 4.741 4.740 0.006 0.000 0.186 49 N C 0.017 175.575 175.510 0.080 0.000 1.110 49 N CA 0.324 53.404 53.050 0.049 0.000 0.912 49 N CB -0.306 38.207 38.487 0.042 0.000 0.968 49 N HN 0.385 nan 8.380 nan 0.000 0.448 50 V N 2.980 122.949 119.914 0.091 0.000 2.435 50 V HA 0.365 4.488 4.120 0.006 0.000 0.290 50 V C -1.944 174.184 176.094 0.057 0.000 1.030 50 V CA -1.651 60.723 62.300 0.123 0.000 0.881 50 V CB 1.859 33.764 31.823 0.137 0.000 0.983 50 V HN 0.086 nan 8.190 nan 0.000 0.445 51 P HA 0.281 nan 4.420 nan 0.000 0.276 51 P C -0.137 177.155 177.300 -0.012 0.000 1.252 51 P CA -0.306 62.811 63.100 0.028 0.000 0.802 51 P CB 1.271 33.002 31.700 0.052 0.000 1.035 52 D N -0.242 120.130 120.400 -0.047 0.000 2.103 52 D HA -0.129 4.514 4.640 0.006 0.000 0.190 52 D C 0.567 176.828 176.300 -0.066 0.000 0.997 52 D CA 1.629 55.571 54.000 -0.096 0.000 0.833 52 D CB -0.479 40.214 40.800 -0.179 0.000 0.961 52 D HN 0.153 nan 8.370 nan 0.000 0.447 53 L N 0.630 121.841 121.223 -0.021 0.000 2.325 53 L HA 0.463 4.806 4.340 0.006 0.000 0.281 53 L C -0.644 176.341 176.870 0.191 0.000 1.004 53 L CA -0.978 53.908 54.840 0.077 0.000 0.823 53 L CB 1.563 43.656 42.059 0.056 0.000 1.236 53 L HN -0.031 nan 8.230 nan 0.000 0.415 54 V N 2.238 122.301 119.914 0.248 0.000 3.126 54 V HA 0.695 4.818 4.120 0.006 0.000 0.314 54 V C -1.442 174.869 176.094 0.361 0.000 1.138 54 V CA -0.797 61.673 62.300 0.284 0.000 1.034 54 V CB 2.066 33.986 31.823 0.162 0.000 1.075 54 V HN 0.943 nan 8.190 nan 0.000 0.442 55 W N 1.709 122.993 121.300 -0.027 0.000 2.656 55 W HA 0.706 5.370 4.660 0.006 0.000 0.327 55 W C -1.139 175.228 176.519 -0.254 0.000 1.041 55 W CA -0.188 56.947 57.345 -0.350 0.000 1.229 55 W CB 1.940 30.919 29.460 -0.802 0.000 1.397 55 W HN 0.921 nan 8.180 nan 0.000 0.479 56 T N 4.999 119.014 114.554 -0.897 0.000 2.856 56 T HA 0.440 4.793 4.350 0.006 0.000 0.283 56 T C 0.574 174.854 174.700 -0.700 0.000 1.008 56 T CA -0.493 61.262 62.100 -0.573 0.000 0.997 56 T CB 1.189 69.770 68.868 -0.479 0.000 0.992 56 T HN 0.611 nan 8.240 nan 0.000 0.454 57 R N 2.085 122.448 120.500 -0.229 0.000 2.388 57 R HA 0.278 4.621 4.340 0.006 0.000 0.247 57 R C 0.161 176.398 176.300 -0.104 0.000 0.931 57 R CA -0.337 55.715 56.100 -0.080 0.000 1.082 57 R CB -0.318 30.017 30.300 0.059 0.000 1.135 57 R HN 0.492 nan 8.270 nan 0.000 0.525 58 C N 1.030 120.224 119.300 -0.177 0.000 2.443 58 C HA 0.151 4.615 4.460 0.006 0.000 0.369 58 C C 0.866 175.824 174.990 -0.054 0.000 1.241 58 C CA -0.512 58.445 59.018 -0.102 0.000 2.413 58 C CB 0.421 28.089 27.740 -0.118 0.000 2.451 58 C HN 0.716 nan 8.230 nan 0.000 0.595 59 N N 0.836 119.547 118.700 0.018 0.000 2.696 59 N HA -0.173 4.570 4.740 0.006 0.000 0.249 59 N C 0.710 176.264 175.510 0.073 0.000 1.090 59 N CA 1.063 54.160 53.050 0.078 0.000 0.716 59 N CB -1.150 37.447 38.487 0.184 0.000 1.020 59 N HN 1.354 nan 8.380 nan 0.000 0.548 60 G N -2.199 106.622 108.800 0.035 0.000 2.232 60 G HA2 0.173 4.136 3.960 0.006 0.000 0.226 60 G HA3 0.173 4.136 3.960 0.006 0.000 0.226 60 G C 0.527 175.449 174.900 0.036 0.000 0.996 60 G CA 0.264 45.394 45.100 0.050 0.000 0.626 60 G HN 1.610 nan 8.290 nan 0.000 0.509 61 G N -0.580 108.157 108.800 -0.105 0.000 3.190 61 G HA2 0.575 4.538 3.960 0.006 0.000 0.686 61 G HA3 0.575 4.538 3.960 0.006 0.000 0.686 61 G C -0.537 173.907 174.900 -0.760 0.000 1.033 61 G CA 0.647 45.514 45.100 -0.388 0.000 0.797 61 G HN 2.905 nan 8.290 nan 0.000 0.567 62 H N -1.668 116.391 119.070 -1.684 0.000 2.969 62 H HA 0.620 5.179 4.556 0.005 0.000 0.304 62 H C -0.620 173.953 175.328 -1.259 0.000 1.400 62 H CA -1.571 53.670 56.048 -1.345 0.000 1.182 62 H CB -0.100 29.382 29.762 -0.467 0.000 1.865 62 H HN 0.701 nan 8.280 nan 0.000 0.512 63 W N 0.703 121.891 121.300 -0.185 0.000 2.141 63 W HA 0.651 5.314 4.660 0.005 0.000 0.354 63 W C -0.175 176.410 176.519 0.109 0.000 1.297 63 W CA -0.558 56.823 57.345 0.060 0.000 1.380 63 W CB 0.767 30.377 29.460 0.251 0.000 1.168 63 W HN 0.486 nan 8.180 nan 0.000 0.639 64 I N 2.195 122.966 120.570 0.336 0.000 2.599 64 I HA 0.264 4.438 4.170 0.006 0.000 0.285 64 I C -0.503 175.670 176.117 0.093 0.000 1.168 64 I CA -1.027 60.370 61.300 0.161 0.000 1.060 64 I CB 1.109 39.127 38.000 0.030 0.000 1.249 64 I HN 0.449 nan 8.210 nan 0.000 0.442 65 A N 3.352 126.203 122.820 0.052 0.000 2.354 65 A HA 0.481 4.804 4.320 0.006 0.000 0.281 65 A C 1.033 178.588 177.584 -0.048 0.000 1.174 65 A CA -0.006 52.032 52.037 0.001 0.000 0.828 65 A CB 0.088 19.073 19.000 -0.025 0.000 1.099 65 A HN 0.826 nan 8.150 nan 0.000 0.516 66 T N -0.020 114.485 114.554 -0.082 0.000 3.105 66 T HA 0.263 4.616 4.350 0.006 0.000 0.253 66 T C 0.486 175.125 174.700 -0.102 0.000 1.047 66 T CA -0.191 61.841 62.100 -0.114 0.000 0.944 66 T CB -0.018 68.753 68.868 -0.162 0.000 1.016 66 T HN 0.507 nan 8.240 nan 0.000 0.544 67 R N 0.158 120.597 120.500 -0.101 0.000 2.686 67 R HA 0.579 4.922 4.340 0.006 0.000 0.286 67 R C 1.419 177.664 176.300 -0.090 0.000 0.969 67 R CA -0.477 55.563 56.100 -0.100 0.000 0.898 67 R CB 1.218 31.444 30.300 -0.124 0.000 1.183 67 R HN 0.208 nan 8.270 nan 0.000 0.456 68 G N 1.022 109.775 108.800 -0.079 0.000 2.450 68 G HA2 -0.332 3.631 3.960 0.006 0.000 0.220 68 G HA3 -0.332 3.631 3.960 0.006 0.000 0.220 68 G C 1.102 175.952 174.900 -0.083 0.000 1.130 68 G CA 0.807 45.861 45.100 -0.076 0.000 0.760 68 G HN 0.471 nan 8.290 nan 0.000 0.557 69 Q N -0.162 119.590 119.800 -0.080 0.000 2.050 69 Q HA -0.004 4.340 4.340 0.006 0.000 0.202 69 Q C 2.326 178.303 176.000 -0.037 0.000 0.980 69 Q CA 1.230 56.996 55.803 -0.061 0.000 0.840 69 Q CB -0.363 28.336 28.738 -0.066 0.000 0.898 69 Q HN 0.406 nan 8.270 nan 0.000 0.424 70 L N -0.482 120.687 121.223 -0.090 0.000 2.179 70 L HA 0.042 4.386 4.340 0.006 0.000 0.208 70 L C 2.105 178.996 176.870 0.034 0.000 1.096 70 L CA 0.863 55.707 54.840 0.006 0.000 0.779 70 L CB -0.372 41.599 42.059 -0.146 0.000 0.922 70 L HN 0.239 nan 8.230 nan 0.000 0.443 71 I N -0.717 119.820 120.570 -0.054 0.000 2.179 71 I HA -0.306 3.867 4.170 0.006 0.000 0.242 71 I C 2.634 178.730 176.117 -0.034 0.000 1.088 71 I CA 1.256 62.502 61.300 -0.090 0.000 1.357 71 I CB -0.226 37.761 38.000 -0.022 0.000 1.051 71 I HN 0.191 nan 8.210 nan 0.000 0.409 72 R N 0.446 120.912 120.500 -0.057 0.000 2.070 72 R HA -0.194 4.149 4.340 0.006 0.000 0.233 72 R C 2.293 178.653 176.300 0.100 0.000 1.137 72 R CA 1.551 57.551 56.100 -0.166 0.000 0.945 72 R CB -0.383 29.660 30.300 -0.428 0.000 0.845 72 R HN 0.352 nan 8.270 nan 0.000 0.430 73 E N 0.360 120.623 120.200 0.106 0.000 2.097 73 E HA -0.234 4.119 4.350 0.006 0.000 0.196 73 E C 1.927 178.606 176.600 0.132 0.000 1.000 73 E CA 1.341 57.860 56.400 0.199 0.000 0.804 73 E CB -0.037 29.853 29.700 0.317 0.000 0.740 73 E HN 0.408 nan 8.360 nan 0.000 0.454 74 A N -0.038 122.708 122.820 -0.123 0.000 1.898 74 A HA -0.168 4.156 4.320 0.006 0.000 0.216 74 A C 1.791 179.227 177.584 -0.248 0.000 1.181 74 A CA 1.163 52.823 52.037 -0.629 0.000 0.620 74 A CB -0.741 17.426 19.000 -1.388 0.000 0.819 74 A HN 0.364 nan 8.150 nan 0.000 0.442 75 Y N 0.666 120.968 120.300 0.003 0.000 2.497 75 Y HA -0.090 4.463 4.550 0.006 0.000 0.292 75 Y C 2.251 178.293 175.900 0.237 0.000 1.137 75 Y CA 1.319 59.509 58.100 0.150 0.000 1.285 75 Y CB -0.204 38.385 38.460 0.215 0.000 0.991 75 Y HN 0.516 nan 8.280 nan 0.000 0.556 76 E N -0.941 119.481 120.200 0.369 0.000 2.190 76 E HA -0.086 4.267 4.350 0.006 0.000 0.191 76 E C 0.287 177.013 176.600 0.211 0.000 0.978 76 E CA 0.633 57.205 56.400 0.287 0.000 0.839 76 E CB 0.095 29.945 29.700 0.251 0.000 0.787 76 E HN 0.172 nan 8.360 nan 0.000 0.473 77 D N 0.470 120.990 120.400 0.200 0.000 2.522 77 D HA -0.014 4.629 4.640 0.006 0.000 0.218 77 D C 0.255 176.661 176.300 0.177 0.000 1.149 77 D CA -0.426 53.641 54.000 0.110 0.000 0.981 77 D CB -0.062 40.844 40.800 0.177 0.000 1.041 77 D HN 0.153 nan 8.370 nan 0.000 0.518 78 Y N 0.997 121.408 120.300 0.186 0.000 2.583 78 Y HA 0.237 4.790 4.550 0.005 0.000 0.293 78 Y C 1.915 177.854 175.900 0.064 0.000 1.157 78 Y CA -0.084 58.112 58.100 0.160 0.000 1.315 78 Y CB -0.329 38.225 38.460 0.157 0.000 1.021 78 Y HN 0.141 nan 8.280 nan 0.000 0.536 79 R N -0.574 119.828 120.500 -0.163 0.000 2.119 79 R HA -0.053 4.290 4.340 0.006 0.000 0.222 79 R C 1.024 177.111 176.300 -0.354 0.000 1.088 79 R CA 1.567 57.541 56.100 -0.209 0.000 0.984 79 R CB -0.083 30.033 30.300 -0.306 0.000 0.884 79 R HN 0.506 nan 8.270 nan 0.000 0.447 80 H N -2.574 116.279 119.070 -0.361 0.000 2.506 80 H HA 0.156 4.715 4.556 0.005 0.000 0.289 80 H C -0.439 174.485 175.328 -0.674 0.000 1.009 80 H CA 0.415 56.071 56.048 -0.653 0.000 1.303 80 H CB 0.516 29.551 29.762 -1.212 0.000 1.453 80 H HN -0.054 nan 8.280 nan 0.000 0.526 81 F N 1.124 121.076 119.950 0.003 0.000 2.291 81 F HA 0.334 4.865 4.527 0.006 0.000 0.368 81 F C 0.425 176.261 175.800 0.061 0.000 1.085 81 F CA -0.702 57.295 58.000 -0.005 0.000 1.165 81 F CB 1.049 39.999 39.000 -0.084 0.000 1.429 81 F HN -0.100 nan 8.300 nan 0.000 0.503 82 S N 0.976 116.772 115.700 0.160 0.000 2.565 82 S HA 0.209 4.682 4.470 0.006 0.000 0.274 82 S C 1.107 175.778 174.600 0.118 0.000 1.309 82 S CA -0.325 57.962 58.200 0.145 0.000 1.043 82 S CB 0.758 64.008 63.200 0.083 0.000 0.939 82 S HN 0.631 nan 8.310 nan 0.000 0.504 83 S N 2.718 118.479 115.700 0.101 0.000 2.605 83 S HA 0.119 4.593 4.470 0.006 0.000 0.217 83 S C 1.234 175.819 174.600 -0.026 0.000 0.958 83 S CA 0.132 58.329 58.200 -0.005 0.000 0.919 83 S CB -0.155 62.962 63.200 -0.138 0.000 0.780 83 S HN 0.862 nan 8.310 nan 0.000 0.507 84 E N 0.286 120.500 120.200 0.023 0.000 2.118 84 E HA -0.167 4.186 4.350 0.006 0.000 0.195 84 E C 0.078 176.670 176.600 -0.012 0.000 0.992 84 E CA 0.979 57.392 56.400 0.022 0.000 0.804 84 E CB 0.039 29.760 29.700 0.034 0.000 0.741 84 E HN 0.581 nan 8.360 nan 0.000 0.458 85 C N 1.743 121.024 119.300 -0.031 0.000 3.188 85 C HA 0.412 4.875 4.460 0.006 0.000 0.230 85 C C -1.853 173.086 174.990 -0.085 0.000 1.239 85 C CA -1.559 57.423 59.018 -0.060 0.000 1.494 85 C CB 0.774 28.510 27.740 -0.007 0.000 1.798 85 C HN 0.288 nan 8.230 nan 0.000 0.458 86 P HA 0.098 nan 4.420 nan 0.000 0.235 86 P C 0.126 177.484 177.300 0.096 0.000 1.177 86 P CA 0.633 63.650 63.100 -0.137 0.000 0.785 86 P CB 0.312 31.809 31.700 -0.339 0.000 0.885 87 F N 0.252 119.984 119.950 -0.364 0.000 2.483 87 F HA 0.483 5.013 4.527 0.006 0.000 0.329 87 F C 0.918 176.604 175.800 -0.189 0.000 1.064 87 F CA -2.065 55.768 58.000 -0.277 0.000 0.986 87 F CB 0.937 39.719 39.000 -0.363 0.000 1.218 87 F HN -0.335 nan 8.300 nan 0.000 0.484 88 I N 3.946 124.514 120.570 -0.002 0.000 2.509 88 I HA 0.325 4.499 4.170 0.006 0.000 0.293 88 I C -2.133 174.072 176.117 0.146 0.000 1.020 88 I CA -2.063 59.227 61.300 -0.017 0.000 1.088 88 I CB 2.483 40.349 38.000 -0.224 0.000 1.267 88 I HN 0.345 nan 8.210 nan 0.000 0.430 89 P HA 0.056 nan 4.420 nan 0.000 0.272 89 P C 0.323 177.648 177.300 0.041 0.000 1.254 89 P CA -0.259 62.889 63.100 0.080 0.000 0.795 89 P CB 0.974 32.715 31.700 0.069 0.000 1.022 90 R N 0.626 121.152 120.500 0.043 0.000 2.105 90 R HA -0.152 4.192 4.340 0.006 0.000 0.239 90 R C 2.186 178.497 176.300 0.018 0.000 1.135 90 R CA 1.789 57.910 56.100 0.034 0.000 0.967 90 R CB -0.311 30.021 30.300 0.055 0.000 0.861 90 R HN 0.533 nan 8.270 nan 0.000 0.442 91 E N 0.282 120.499 120.200 0.028 0.000 2.110 91 E HA -0.191 4.162 4.350 0.006 0.000 0.193 91 E C 1.715 178.321 176.600 0.011 0.000 0.988 91 E CA 1.347 57.766 56.400 0.031 0.000 0.804 91 E CB -0.314 29.414 29.700 0.047 0.000 0.745 91 E HN 0.440 nan 8.360 nan 0.000 0.458 92 A N 2.017 124.821 122.820 -0.027 0.000 1.855 92 A HA 0.037 4.360 4.320 0.006 0.000 0.215 92 A C 2.625 179.964 177.584 -0.407 0.000 1.191 92 A CA 1.741 53.638 52.037 -0.233 0.000 0.613 92 A CB -1.320 17.583 19.000 -0.162 0.000 0.829 92 A HN 0.403 nan 8.150 nan 0.000 0.442 93 G N -0.311 108.378 108.800 -0.185 0.000 2.442 93 G HA2 -0.225 3.739 3.960 0.006 0.000 0.219 93 G HA3 -0.225 3.739 3.960 0.006 0.000 0.219 93 G C 1.412 176.247 174.900 -0.108 0.000 1.141 93 G CA 1.053 46.055 45.100 -0.163 0.000 0.763 93 G HN 0.673 nan 8.290 nan 0.000 0.554 94 E N 0.480 120.648 120.200 -0.054 0.000 2.107 94 E HA 0.042 4.396 4.350 0.006 0.000 0.191 94 E C 2.851 179.447 176.600 -0.006 0.000 0.982 94 E CA 0.661 57.053 56.400 -0.014 0.000 0.809 94 E CB -0.125 29.581 29.700 0.010 0.000 0.756 94 E HN 0.426 nan 8.360 nan 0.000 0.459 95 A N 1.004 123.821 122.820 -0.006 0.000 2.014 95 A HA -0.118 4.205 4.320 0.006 0.000 0.218 95 A C 0.824 178.433 177.584 0.042 0.000 1.163 95 A CA 0.188 52.258 52.037 0.055 0.000 0.652 95 A CB -0.442 18.666 19.000 0.180 0.000 0.808 95 A HN 0.289 nan 8.150 nan 0.000 0.449 96 Y N 2.510 122.653 120.300 -0.261 0.000 2.713 96 Y HA 0.208 4.761 4.550 0.005 0.000 0.341 96 Y C 0.233 175.962 175.900 -0.285 0.000 1.167 96 Y CA -0.319 57.536 58.100 -0.407 0.000 1.503 96 Y CB 0.427 38.423 38.460 -0.772 0.000 1.199 96 Y HN 0.439 nan 8.280 nan 0.000 0.525 97 D N 4.205 124.354 120.400 -0.419 0.000 2.620 97 D HA 0.030 4.674 4.640 0.006 0.000 0.260 97 D C -0.639 175.571 176.300 -0.149 0.000 1.367 97 D CA -0.357 53.550 54.000 -0.156 0.000 0.805 97 D CB -0.933 39.833 40.800 -0.057 0.000 1.096 97 D HN 0.152 nan 8.370 nan 0.000 0.488 98 F N 1.202 120.940 119.950 -0.353 0.000 2.553 98 F HA 0.294 4.824 4.527 0.006 0.000 0.356 98 F C 1.218 176.978 175.800 -0.067 0.000 1.142 98 F CA -0.503 57.361 58.000 -0.228 0.000 1.322 98 F CB 0.446 39.203 39.000 -0.404 0.000 1.126 98 F HN -0.111 nan 8.300 nan 0.000 0.599 99 I N 4.213 124.862 120.570 0.133 0.000 2.493 99 I HA 0.237 4.410 4.170 0.006 0.000 0.298 99 I C -1.762 174.381 176.117 0.043 0.000 0.998 99 I CA -1.796 59.484 61.300 -0.034 0.000 1.137 99 I CB 2.270 40.081 38.000 -0.316 0.000 1.310 99 I HN 0.366 nan 8.210 nan 0.000 0.445 100 P HA 0.059 nan 4.420 nan 0.000 0.255 100 P C 1.133 178.587 177.300 0.256 0.000 1.248 100 P CA 0.387 63.557 63.100 0.118 0.000 0.807 100 P CB 0.149 31.957 31.700 0.180 0.000 1.150 101 T N -0.168 114.555 114.554 0.282 0.000 2.737 101 T HA -0.158 4.196 4.350 0.006 0.000 0.269 101 T C 1.743 176.524 174.700 0.135 0.000 1.040 101 T CA 2.116 64.352 62.100 0.227 0.000 1.142 101 T CB -0.820 68.215 68.868 0.279 0.000 0.861 101 T HN 0.302 nan 8.240 nan 0.000 0.456 102 S N 0.095 115.942 115.700 0.244 0.000 2.603 102 S HA 0.262 4.735 4.470 0.006 0.000 0.220 102 S C 0.534 175.201 174.600 0.111 0.000 0.967 102 S CA -0.219 58.080 58.200 0.164 0.000 0.920 102 S CB -0.534 62.795 63.200 0.215 0.000 0.773 102 S HN 0.378 nan 8.310 nan 0.000 0.529 103 M N 1.760 121.455 119.600 0.158 0.000 2.578 103 M HA 0.514 4.997 4.480 0.006 0.000 0.321 103 M C -0.921 175.503 176.300 0.205 0.000 1.182 103 M CA -0.664 54.720 55.300 0.141 0.000 0.965 103 M CB 1.421 34.083 32.600 0.104 0.000 1.694 103 M HN 0.009 nan 8.290 nan 0.000 0.461 104 D N 1.457 121.924 120.400 0.112 0.000 2.272 104 D HA 0.514 5.157 4.640 0.006 0.000 0.247 104 D C -2.493 173.729 176.300 -0.129 0.000 0.990 104 D CA -1.235 52.785 54.000 0.032 0.000 0.931 104 D CB 1.525 42.364 40.800 0.065 0.000 1.195 104 D HN 0.159 nan 8.370 nan 0.000 0.477 105 P HA 0.118 nan 4.420 nan 0.000 0.272 105 P C -1.659 175.527 177.300 -0.191 0.000 1.230 105 P CA -0.789 62.087 63.100 -0.373 0.000 0.788 105 P CB 0.347 31.644 31.700 -0.672 0.000 0.949 106 P HA -0.059 nan 4.420 nan 0.000 0.230 106 P C 1.222 178.505 177.300 -0.028 0.000 1.168 106 P CA 0.965 64.031 63.100 -0.057 0.000 0.793 106 P CB 0.167 31.860 31.700 -0.011 0.000 0.851 107 E N 0.618 120.826 120.200 0.013 0.000 2.219 107 E HA -0.241 4.112 4.350 0.006 0.000 0.198 107 E C 2.220 178.920 176.600 0.167 0.000 0.998 107 E CA 0.873 57.324 56.400 0.084 0.000 0.818 107 E CB -0.147 29.622 29.700 0.114 0.000 0.741 107 E HN 0.235 nan 8.360 nan 0.000 0.477 108 Q N 0.460 120.317 119.800 0.095 0.000 2.046 108 Q HA -0.196 4.147 4.340 0.006 0.000 0.200 108 Q C 2.139 178.207 176.000 0.113 0.000 0.975 108 Q CA 0.902 56.787 55.803 0.137 0.000 0.836 108 Q CB -0.048 28.674 28.738 -0.026 0.000 0.896 108 Q HN 0.225 nan 8.270 nan 0.000 0.428 109 R N 0.736 121.227 120.500 -0.016 0.000 2.134 109 R HA -0.251 4.093 4.340 0.006 0.000 0.248 109 R C 2.436 178.713 176.300 -0.038 0.000 1.143 109 R CA 2.353 58.427 56.100 -0.044 0.000 0.957 109 R CB -0.816 29.444 30.300 -0.068 0.000 0.867 109 R HN 0.655 nan 8.270 nan 0.000 0.441 110 Q N -0.484 119.259 119.800 -0.095 0.000 2.135 110 Q HA -0.144 4.199 4.340 0.006 0.000 0.204 110 Q C 1.815 177.657 176.000 -0.264 0.000 0.981 110 Q CA 1.641 57.307 55.803 -0.229 0.000 0.856 110 Q CB -0.495 28.011 28.738 -0.387 0.000 0.902 110 Q HN 0.297 nan 8.270 nan 0.000 0.425 111 F N 1.056 121.000 119.950 -0.010 0.000 2.325 111 F HA 0.095 4.626 4.527 0.005 0.000 0.299 111 F C 2.375 178.178 175.800 0.004 0.000 1.090 111 F CA 0.650 58.653 58.000 0.004 0.000 1.392 111 F CB -0.060 38.953 39.000 0.021 0.000 1.053 111 F HN -0.055 nan 8.300 nan 0.000 0.521 112 R N 0.133 120.719 120.500 0.143 0.000 2.096 112 R HA -0.120 4.223 4.340 0.006 0.000 0.235 112 R C 2.442 178.769 176.300 0.046 0.000 1.127 112 R CA 1.105 57.253 56.100 0.080 0.000 0.968 112 R CB -0.639 29.678 30.300 0.029 0.000 0.861 112 R HN 0.284 nan 8.270 nan 0.000 0.440 113 A N 1.091 123.920 122.820 0.015 0.000 1.902 113 A HA -0.161 4.162 4.320 0.006 0.000 0.217 113 A C 2.034 179.625 177.584 0.012 0.000 1.181 113 A CA 1.041 53.077 52.037 -0.001 0.000 0.623 113 A CB -0.429 18.554 19.000 -0.029 0.000 0.818 113 A HN 0.230 nan 8.150 nan 0.000 0.443 114 L N -0.184 121.052 121.223 0.022 0.000 2.046 114 L HA -0.038 4.306 4.340 0.006 0.000 0.208 114 L C 2.672 179.573 176.870 0.052 0.000 1.077 114 L CA 2.174 57.035 54.840 0.035 0.000 0.747 114 L CB -0.890 41.203 42.059 0.057 0.000 0.896 114 L HN 0.341 nan 8.230 nan 0.000 0.432 115 A N -0.609 122.256 122.820 0.075 0.000 1.940 115 A HA -0.237 4.087 4.320 0.006 0.000 0.219 115 A C 2.162 179.777 177.584 0.052 0.000 1.176 115 A CA 1.829 53.908 52.037 0.071 0.000 0.631 115 A CB -0.825 18.224 19.000 0.081 0.000 0.814 115 A HN 0.612 nan 8.150 nan 0.000 0.446 116 N N -0.217 118.508 118.700 0.043 0.000 2.223 116 N HA -0.155 4.588 4.740 0.006 0.000 0.185 116 N C 1.811 177.337 175.510 0.027 0.000 1.016 116 N CA 1.359 54.431 53.050 0.036 0.000 0.863 116 N CB -0.288 38.215 38.487 0.027 0.000 0.983 116 N HN 0.674 nan 8.380 nan 0.000 0.429 117 Q N -0.049 119.763 119.800 0.021 0.000 2.291 117 Q HA -0.070 4.273 4.340 0.006 0.000 0.206 117 Q C 1.908 177.915 176.000 0.011 0.000 0.976 117 Q CA 1.114 56.923 55.803 0.011 0.000 0.875 117 Q CB 0.254 28.996 28.738 0.007 0.000 0.927 117 Q HN 0.373 nan 8.270 nan 0.000 0.450 118 V N -3.687 116.240 119.914 0.022 0.000 3.621 118 V HA 0.099 4.222 4.120 0.006 0.000 0.263 118 V C 1.453 177.565 176.094 0.029 0.000 1.272 118 V CA 0.437 62.748 62.300 0.017 0.000 1.080 118 V CB 0.640 32.475 31.823 0.020 0.000 0.816 118 V HN 0.205 nan 8.190 nan 0.000 0.451 119 V N -2.448 117.494 119.914 0.046 0.000 3.382 119 V HA 0.697 4.821 4.120 0.006 0.000 0.296 119 V C 1.093 177.222 176.094 0.058 0.000 1.529 119 V CA 0.292 62.628 62.300 0.059 0.000 1.048 119 V CB -0.523 31.349 31.823 0.081 0.000 0.878 119 V HN 0.432 nan 8.190 nan 0.000 0.442 120 G N -0.337 108.496 108.800 0.054 0.000 2.611 120 G HA2 0.321 4.284 3.960 0.006 0.000 0.273 120 G HA3 0.321 4.284 3.960 0.006 0.000 0.273 120 G C 0.756 175.683 174.900 0.046 0.000 1.305 120 G CA -0.071 45.075 45.100 0.076 0.000 1.010 120 G HN 0.008 nan 8.290 nan 0.000 0.509 121 M N 0.366 119.960 119.600 -0.010 0.000 2.106 121 M HA -0.090 4.393 4.480 0.006 0.000 0.259 121 M C 0.149 176.420 176.300 -0.049 0.000 1.068 121 M CA 1.796 57.041 55.300 -0.091 0.000 1.100 121 M CB -1.903 30.541 32.600 -0.260 0.000 1.351 121 M HN 0.244 nan 8.290 nan 0.000 0.404 122 P HA -0.106 nan 4.420 nan 0.000 0.216 122 P C 1.817 179.109 177.300 -0.015 0.000 1.150 122 P CA 1.162 64.246 63.100 -0.028 0.000 0.837 122 P CB -0.067 31.619 31.700 -0.024 0.000 0.786 123 V N -0.882 119.028 119.914 -0.006 0.000 2.453 123 V HA -0.147 3.976 4.120 0.006 0.000 0.247 123 V C 2.408 178.504 176.094 0.003 0.000 1.048 123 V CA 1.415 63.714 62.300 -0.003 0.000 1.049 123 V CB -1.096 30.728 31.823 0.002 0.000 0.672 123 V HN -0.037 nan 8.190 nan 0.000 0.457 124 V N 0.298 120.218 119.914 0.011 0.000 2.407 124 V HA -0.249 3.874 4.120 0.006 0.000 0.248 124 V C 2.292 178.394 176.094 0.014 0.000 1.055 124 V CA 2.082 64.394 62.300 0.021 0.000 1.049 124 V CB -0.688 31.157 31.823 0.036 0.000 0.662 124 V HN 0.550 nan 8.190 nan 0.000 0.455 125 D N 0.142 120.543 120.400 0.002 0.000 2.117 125 D HA -0.146 4.498 4.640 0.006 0.000 0.197 125 D C 2.252 178.555 176.300 0.004 0.000 0.987 125 D CA 1.200 55.201 54.000 0.001 0.000 0.829 125 D CB -0.163 40.631 40.800 -0.011 0.000 0.961 125 D HN 0.449 nan 8.370 nan 0.000 0.460 126 K N 0.232 120.631 120.400 -0.001 0.000 2.057 126 K HA -0.005 4.318 4.320 0.006 0.000 0.206 126 K C 2.140 178.741 176.600 0.002 0.000 1.050 126 K CA 0.519 56.805 56.287 -0.002 0.000 0.935 126 K CB -0.074 32.421 32.500 -0.008 0.000 0.715 126 K HN 0.160 nan 8.250 nan 0.000 0.439 127 L N 1.073 122.298 121.223 0.004 0.000 2.552 127 L HA -0.048 4.295 4.340 0.006 0.000 0.227 127 L C 2.276 179.162 176.870 0.027 0.000 1.146 127 L CA 0.265 55.110 54.840 0.007 0.000 0.858 127 L CB -0.318 41.741 42.059 -0.001 0.000 0.969 127 L HN 0.276 nan 8.230 nan 0.000 0.451 128 E N 1.014 121.233 120.200 0.031 0.000 2.068 128 E HA -0.307 4.046 4.350 0.006 0.000 0.207 128 E C 1.763 178.396 176.600 0.055 0.000 1.032 128 E CA 1.956 58.384 56.400 0.046 0.000 0.839 128 E CB 0.095 29.817 29.700 0.035 0.000 0.758 128 E HN 0.489 nan 8.360 nan 0.000 0.457 129 N N 0.130 118.854 118.700 0.040 0.000 2.069 129 N HA -0.156 4.587 4.740 0.006 0.000 0.191 129 N C 1.821 177.363 175.510 0.053 0.000 1.031 129 N CA 1.057 54.133 53.050 0.042 0.000 0.852 129 N CB -0.314 38.190 38.487 0.028 0.000 1.018 129 N HN 0.159 nan 8.380 nan 0.000 0.423 130 R N 0.836 121.364 120.500 0.047 0.000 2.092 130 R HA 0.090 4.433 4.340 0.006 0.000 0.231 130 R C 2.335 178.692 176.300 0.094 0.000 1.119 130 R CA 0.326 56.457 56.100 0.053 0.000 0.970 130 R CB -0.749 29.566 30.300 0.025 0.000 0.864 130 R HN 0.365 nan 8.270 nan 0.000 0.440 131 I N 0.802 121.437 120.570 0.109 0.000 2.202 131 I HA -0.297 3.877 4.170 0.006 0.000 0.242 131 I C 2.638 178.931 176.117 0.295 0.000 1.091 131 I CA 1.249 62.672 61.300 0.206 0.000 1.368 131 I CB -0.245 37.856 38.000 0.168 0.000 1.058 131 I HN 0.091 nan 8.210 nan 0.000 0.410 132 Q N 1.174 121.082 119.800 0.180 0.000 2.050 132 Q HA -0.271 4.073 4.340 0.006 0.000 0.202 132 Q C 2.130 178.199 176.000 0.114 0.000 0.980 132 Q CA 1.871 57.756 55.803 0.137 0.000 0.840 132 Q CB -0.314 28.478 28.738 0.090 0.000 0.898 132 Q HN 0.328 nan 8.270 nan 0.000 0.424 133 E N -0.268 119.991 120.200 0.099 0.000 2.058 133 E HA -0.189 4.164 4.350 0.006 0.000 0.194 133 E C 1.903 178.558 176.600 0.091 0.000 0.997 133 E CA 1.318 57.763 56.400 0.076 0.000 0.801 133 E CB -0.311 29.424 29.700 0.059 0.000 0.746 133 E HN 0.410 nan 8.360 nan 0.000 0.450 134 L N 0.880 122.187 121.223 0.140 0.000 2.056 134 L HA -0.058 4.286 4.340 0.006 0.000 0.207 134 L C 2.402 179.358 176.870 0.144 0.000 1.078 134 L CA 2.216 57.153 54.840 0.161 0.000 0.749 134 L CB -0.953 41.242 42.059 0.226 0.000 0.901 134 L HN 0.123 nan 8.230 nan 0.000 0.433 135 A N -1.230 121.668 122.820 0.130 0.000 1.883 135 A HA -0.262 4.061 4.320 0.006 0.000 0.217 135 A C 2.404 180.011 177.584 0.039 0.000 1.186 135 A CA 2.003 53.993 52.037 -0.079 0.000 0.624 135 A CB -1.509 17.364 19.000 -0.212 0.000 0.822 135 A HN 0.624 nan 8.150 nan 0.000 0.444 136 C N -0.024 119.294 119.300 0.030 0.000 2.429 136 C HA -0.091 4.372 4.460 0.006 0.000 0.277 136 C C 3.455 178.449 174.990 0.006 0.000 1.262 136 C CA 1.404 60.424 59.018 0.003 0.000 1.733 136 C CB -1.295 26.448 27.740 0.005 0.000 2.010 136 C HN 0.811 nan 8.230 nan 0.000 0.483 137 S N 1.222 116.940 115.700 0.031 0.000 2.356 137 S HA -0.128 4.346 4.470 0.006 0.000 0.223 137 S C 1.748 176.371 174.600 0.038 0.000 1.032 137 S CA 1.467 59.685 58.200 0.029 0.000 1.005 137 S CB -0.836 62.387 63.200 0.038 0.000 0.867 137 S HN 0.622 nan 8.310 nan 0.000 0.449 138 L N 0.767 122.032 121.223 0.070 0.000 2.017 138 L HA -0.038 4.305 4.340 0.006 0.000 0.208 138 L C 2.697 179.636 176.870 0.115 0.000 1.073 138 L CA 1.494 56.401 54.840 0.112 0.000 0.745 138 L CB -0.583 41.562 42.059 0.143 0.000 0.894 138 L HN 0.326 nan 8.230 nan 0.000 0.432 139 I N -0.459 120.152 120.570 0.069 0.000 2.252 139 I HA -0.252 3.921 4.170 0.006 0.000 0.245 139 I C 2.583 178.584 176.117 -0.194 0.000 1.102 139 I CA 1.004 62.210 61.300 -0.157 0.000 1.385 139 I CB -0.234 37.587 38.000 -0.298 0.000 1.064 139 I HN 0.246 nan 8.210 nan 0.000 0.414 140 E N 0.780 120.913 120.200 -0.112 0.000 2.153 140 E HA -0.220 4.133 4.350 0.006 0.000 0.194 140 E C 2.191 178.770 176.600 -0.036 0.000 0.988 140 E CA 1.602 57.949 56.400 -0.088 0.000 0.811 140 E CB -0.215 29.453 29.700 -0.053 0.000 0.746 140 E HN 0.260 nan 8.360 nan 0.000 0.466 141 S N -1.034 114.664 115.700 -0.003 0.000 2.402 141 S HA -0.004 4.470 4.470 0.006 0.000 0.229 141 S C 1.781 176.414 174.600 0.056 0.000 1.021 141 S CA 0.906 59.123 58.200 0.028 0.000 0.974 141 S CB -0.151 63.074 63.200 0.042 0.000 0.800 141 S HN 0.363 nan 8.310 nan 0.000 0.484 142 L N 0.708 121.972 121.223 0.068 0.000 2.209 142 L HA 0.136 4.479 4.340 0.006 0.000 0.207 142 L C 2.700 179.729 176.870 0.264 0.000 1.094 142 L CA 0.679 55.621 54.840 0.169 0.000 0.790 142 L CB -0.533 41.657 42.059 0.219 0.000 0.932 142 L HN 0.278 nan 8.230 nan 0.000 0.447 143 R N 1.051 121.598 120.500 0.078 0.000 2.162 143 R HA -0.217 4.127 4.340 0.006 0.000 0.245 143 R C -0.583 175.901 176.300 0.308 0.000 1.129 143 R CA 2.545 58.702 56.100 0.096 0.000 0.940 143 R CB -1.348 28.892 30.300 -0.101 0.000 0.875 143 R HN 0.247 nan 8.270 nan 0.000 0.437 144 P HA -0.096 nan 4.420 nan 0.000 0.230 144 P C 0.350 177.694 177.300 0.073 0.000 1.158 144 P CA 1.199 64.368 63.100 0.116 0.000 0.769 144 P CB -0.012 31.721 31.700 0.056 0.000 0.807 145 Q N -0.460 119.385 119.800 0.075 0.000 2.172 145 Q HA 0.057 4.400 4.340 0.006 0.000 0.200 145 Q C 1.647 177.465 176.000 -0.303 0.000 0.964 145 Q CA 1.014 56.778 55.803 -0.065 0.000 0.855 145 Q CB -0.517 28.203 28.738 -0.031 0.000 0.918 145 Q HN 0.284 nan 8.270 nan 0.000 0.444 146 G N 1.606 110.053 108.800 -0.589 0.000 2.155 146 G HA2 -0.314 3.650 3.960 0.006 0.000 0.257 146 G HA3 -0.314 3.650 3.960 0.006 0.000 0.257 146 G C -0.051 173.828 174.900 -1.702 0.000 0.983 146 G CA 0.804 45.083 45.100 -1.368 0.000 0.676 146 G HN 0.477 nan 8.290 nan 0.000 0.528 147 Q N -1.931 116.955 119.800 -1.523 0.000 2.776 147 Q HA 0.621 4.964 4.340 0.006 0.000 0.289 147 Q C -0.377 175.464 176.000 -0.264 0.000 0.912 147 Q CA -0.748 54.547 55.803 -0.847 0.000 0.789 147 Q CB 1.400 29.909 28.738 -0.383 0.000 1.498 147 Q HN 1.574 nan 8.270 nan 0.000 0.408 148 C N -0.505 118.833 119.300 0.062 0.000 3.231 148 C HA 0.641 5.105 4.460 0.006 0.000 0.343 148 C C -1.747 173.373 174.990 0.218 0.000 1.349 148 C CA -0.812 58.343 59.018 0.230 0.000 1.209 148 C CB 1.356 29.384 27.740 0.480 0.000 1.475 148 C HN 0.900 nan 8.230 nan 0.000 0.460 149 N N 1.140 119.952 118.700 0.186 0.000 2.707 149 N HA 0.272 5.016 4.740 0.006 0.000 0.235 149 N C 0.208 175.826 175.510 0.181 0.000 1.028 149 N CA -0.353 52.789 53.050 0.153 0.000 0.906 149 N CB 0.922 39.463 38.487 0.091 0.000 1.131 149 N HN 0.750 nan 8.380 nan 0.000 0.509 150 F N 2.765 122.764 119.950 0.081 0.000 2.087 150 F HA -0.317 4.213 4.527 0.005 0.000 0.299 150 F C 2.593 178.424 175.800 0.052 0.000 1.100 150 F CA 2.192 60.222 58.000 0.050 0.000 1.226 150 F CB -0.278 38.674 39.000 -0.081 0.000 0.983 150 F HN 0.411 nan 8.300 nan 0.000 0.479 151 T N -2.376 112.195 114.554 0.028 0.000 2.684 151 T HA -0.294 4.059 4.350 0.006 0.000 0.267 151 T C 1.914 176.551 174.700 -0.104 0.000 1.036 151 T CA 1.737 63.797 62.100 -0.067 0.000 1.148 151 T CB -0.748 68.115 68.868 -0.009 0.000 0.863 151 T HN 0.588 nan 8.240 nan 0.000 0.436 152 E N 0.718 120.892 120.200 -0.044 0.000 2.122 152 E HA -0.109 4.244 4.350 0.006 0.000 0.190 152 E C 1.411 177.993 176.600 -0.031 0.000 0.977 152 E CA 0.974 57.358 56.400 -0.028 0.000 0.820 152 E CB 0.060 29.765 29.700 0.008 0.000 0.770 152 E HN 0.492 nan 8.360 nan 0.000 0.462 153 D N -1.061 119.332 120.400 -0.012 0.000 2.323 153 D HA -0.049 4.594 4.640 0.006 0.000 0.209 153 D C 0.719 177.040 176.300 0.034 0.000 0.973 153 D CA 0.724 54.748 54.000 0.039 0.000 0.874 153 D CB 0.373 41.251 40.800 0.131 0.000 0.930 153 D HN 0.283 nan 8.370 nan 0.000 0.521 154 Y N -0.210 119.908 120.300 -0.303 0.000 3.006 154 Y HA 0.335 4.889 4.550 0.007 0.000 0.236 154 Y C 1.968 177.636 175.900 -0.387 0.000 1.088 154 Y CA 0.521 58.412 58.100 -0.349 0.000 1.307 154 Y CB -0.204 37.985 38.460 -0.452 0.000 1.445 154 Y HN -0.147 nan 8.280 nan 0.000 0.433 155 A N 0.870 123.373 122.820 -0.528 0.000 1.948 155 A HA -0.210 4.113 4.320 0.006 0.000 0.220 155 A C 1.833 179.347 177.584 -0.117 0.000 1.177 155 A CA 2.441 54.328 52.037 -0.248 0.000 0.636 155 A CB -0.563 18.292 19.000 -0.241 0.000 0.815 155 A HN 0.681 nan 8.150 nan 0.000 0.449 156 E N -0.981 119.136 120.200 -0.138 0.000 2.030 156 E HA -0.065 4.288 4.350 0.006 0.000 0.189 156 E C -0.533 176.014 176.600 -0.088 0.000 0.974 156 E CA 0.665 57.012 56.400 -0.088 0.000 0.807 156 E CB -0.511 29.148 29.700 -0.067 0.000 0.771 156 E HN 0.489 nan 8.360 nan 0.000 0.451 157 P HA -0.203 nan 4.420 nan 0.000 0.216 157 P C 1.394 178.642 177.300 -0.087 0.000 1.150 157 P CA 1.178 64.230 63.100 -0.080 0.000 0.837 157 P CB -0.061 31.599 31.700 -0.066 0.000 0.786 158 F N 2.565 122.296 119.950 -0.366 0.000 2.031 158 F HA -0.036 4.495 4.527 0.007 0.000 0.295 158 F C -0.872 174.826 175.800 -0.170 0.000 1.133 158 F CA 1.516 59.284 58.000 -0.387 0.000 1.188 158 F CB -1.970 36.535 39.000 -0.824 0.000 0.974 158 F HN -0.025 nan 8.300 nan 0.000 0.473 159 P HA -0.089 nan 4.420 nan 0.000 0.216 159 P C 2.143 179.335 177.300 -0.180 0.000 1.153 159 P CA 1.870 64.735 63.100 -0.390 0.000 0.844 159 P CB -0.064 31.532 31.700 -0.173 0.000 0.787 160 I N -0.700 119.808 120.570 -0.103 0.000 2.226 160 I HA -0.230 3.944 4.170 0.006 0.000 0.245 160 I C 2.450 178.576 176.117 0.015 0.000 1.100 160 I CA 1.491 62.782 61.300 -0.015 0.000 1.374 160 I CB -0.458 37.528 38.000 -0.024 0.000 1.057 160 I HN -0.122 nan 8.210 nan 0.000 0.413 161 R N 0.368 120.844 120.500 -0.040 0.000 2.115 161 R HA -0.099 4.244 4.340 0.006 0.000 0.230 161 R C 2.248 178.520 176.300 -0.047 0.000 1.111 161 R CA 1.048 57.130 56.100 -0.029 0.000 0.976 161 R CB -0.133 30.150 30.300 -0.027 0.000 0.870 161 R HN 0.284 nan 8.270 nan 0.000 0.445 162 I N 0.052 120.562 120.570 -0.101 0.000 2.252 162 I HA -0.242 3.931 4.170 0.006 0.000 0.245 162 I C 2.128 178.212 176.117 -0.055 0.000 1.102 162 I CA 1.236 62.470 61.300 -0.110 0.000 1.385 162 I CB -0.799 37.067 38.000 -0.224 0.000 1.064 162 I HN 0.065 nan 8.210 nan 0.000 0.414 163 F N 1.535 121.411 119.950 -0.124 0.000 2.146 163 F HA -0.205 4.325 4.527 0.005 0.000 0.298 163 F C 2.548 178.316 175.800 -0.054 0.000 1.096 163 F CA 1.491 59.441 58.000 -0.085 0.000 1.275 163 F CB -0.147 38.802 39.000 -0.085 0.000 1.008 163 F HN -0.087 nan 8.300 nan 0.000 0.480 164 M N -0.310 119.255 119.600 -0.059 0.000 2.213 164 M HA -0.145 4.339 4.480 0.006 0.000 0.263 164 M C 2.261 178.467 176.300 -0.156 0.000 1.062 164 M CA 1.188 56.426 55.300 -0.104 0.000 1.105 164 M CB -1.523 31.084 32.600 0.013 0.000 1.385 164 M HN 0.366 nan 8.290 nan 0.000 0.417 165 L N 0.785 121.931 121.223 -0.129 0.000 1.994 165 L HA -0.133 4.211 4.340 0.006 0.000 0.208 165 L C 2.308 179.087 176.870 -0.152 0.000 1.071 165 L CA 1.536 56.312 54.840 -0.107 0.000 0.745 165 L CB -0.887 41.127 42.059 -0.075 0.000 0.892 165 L HN 0.299 nan 8.230 nan 0.000 0.431 166 L N -0.542 120.552 121.223 -0.217 0.000 2.083 166 L HA -0.089 4.254 4.340 0.006 0.000 0.209 166 L C 2.166 178.858 176.870 -0.296 0.000 1.083 166 L CA 1.590 56.288 54.840 -0.236 0.000 0.752 166 L CB -0.405 41.506 42.059 -0.247 0.000 0.899 166 L HN 0.321 nan 8.230 nan 0.000 0.433 167 A N -0.524 122.023 122.820 -0.455 0.000 2.218 167 A HA 0.271 4.595 4.320 0.006 0.000 0.209 167 A C 1.540 179.015 177.584 -0.182 0.000 1.168 167 A CA 0.523 52.331 52.037 -0.382 0.000 0.804 167 A CB -0.641 17.998 19.000 -0.602 0.000 0.834 167 A HN 0.735 nan 8.150 nan 0.000 0.482 168 G N -0.459 108.252 108.800 -0.148 0.000 2.295 168 G HA2 -0.212 3.751 3.960 0.006 0.000 0.287 168 G HA3 -0.212 3.751 3.960 0.006 0.000 0.287 168 G C -0.153 174.725 174.900 -0.037 0.000 1.055 168 G CA 0.584 45.638 45.100 -0.077 0.000 0.922 168 G HN 0.497 nan 8.290 nan 0.000 0.503 169 L N 0.697 121.905 121.223 -0.025 0.000 2.334 169 L HA 0.535 4.879 4.340 0.006 0.000 0.276 169 L C -1.585 175.314 176.870 0.049 0.000 1.014 169 L CA -2.502 52.369 54.840 0.051 0.000 0.815 169 L CB 2.008 44.141 42.059 0.125 0.000 1.268 169 L HN -0.031 nan 8.230 nan 0.000 0.428 170 P HA 0.051 nan 4.420 nan 0.000 0.268 170 P C -0.078 177.258 177.300 0.060 0.000 1.204 170 P CA -0.089 63.043 63.100 0.052 0.000 0.768 170 P CB 0.991 32.723 31.700 0.052 0.000 0.842 171 E N 1.462 121.685 120.200 0.038 0.000 2.265 171 E HA -0.199 4.154 4.350 0.006 0.000 0.196 171 E C 1.147 177.773 176.600 0.043 0.000 0.996 171 E CA 1.191 57.612 56.400 0.036 0.000 0.832 171 E CB -0.025 29.687 29.700 0.021 0.000 0.756 171 E HN 0.561 nan 8.360 nan 0.000 0.491 172 E N 0.640 120.867 120.200 0.046 0.000 2.401 172 E HA -0.144 4.210 4.350 0.006 0.000 0.199 172 E C 0.922 177.562 176.600 0.068 0.000 1.023 172 E CA 0.754 57.182 56.400 0.047 0.000 0.859 172 E CB 0.085 29.809 29.700 0.039 0.000 0.780 172 E HN 0.180 nan 8.360 nan 0.000 0.523 173 D N -0.410 120.046 120.400 0.093 0.000 2.349 173 D HA 0.055 4.698 4.640 0.006 0.000 0.215 173 D C 1.542 177.887 176.300 0.076 0.000 1.016 173 D CA 0.150 54.226 54.000 0.127 0.000 0.870 173 D CB 0.089 41.021 40.800 0.221 0.000 0.917 173 D HN 0.226 nan 8.370 nan 0.000 0.524 174 I N 1.466 122.068 120.570 0.052 0.000 2.163 174 I HA -0.223 3.950 4.170 0.006 0.000 0.243 174 I C -0.577 175.559 176.117 0.031 0.000 1.085 174 I CA 1.260 62.576 61.300 0.027 0.000 1.347 174 I CB -1.278 36.735 38.000 0.023 0.000 1.044 174 I HN 0.002 nan 8.210 nan 0.000 0.408 175 P HA -0.220 nan 4.420 nan 0.000 0.215 175 P C 1.512 178.876 177.300 0.106 0.000 1.157 175 P CA 1.677 64.817 63.100 0.066 0.000 0.874 175 P CB -0.064 31.669 31.700 0.056 0.000 0.790 176 H N -0.479 118.601 119.070 0.016 0.000 2.293 176 H HA -0.066 4.494 4.556 0.005 0.000 0.300 176 H C 1.817 177.153 175.328 0.013 0.000 1.082 176 H CA 1.593 57.659 56.048 0.030 0.000 1.308 176 H CB -1.060 28.710 29.762 0.014 0.000 1.375 176 H HN -0.058 nan 8.280 nan 0.000 0.495 177 L N -0.127 120.996 121.223 -0.166 0.000 2.046 177 L HA -0.144 4.199 4.340 0.006 0.000 0.208 177 L C 2.516 179.272 176.870 -0.190 0.000 1.077 177 L CA 1.646 56.311 54.840 -0.291 0.000 0.747 177 L CB -0.420 41.468 42.059 -0.285 0.000 0.896 177 L HN 0.221 nan 8.230 nan 0.000 0.432 178 K N -0.143 120.203 120.400 -0.091 0.000 2.148 178 K HA -0.235 4.089 4.320 0.006 0.000 0.204 178 K C 2.089 178.656 176.600 -0.054 0.000 1.050 178 K CA 1.373 57.621 56.287 -0.066 0.000 0.942 178 K CB -0.526 31.960 32.500 -0.023 0.000 0.724 178 K HN 0.230 nan 8.250 nan 0.000 0.446 179 Y N 0.819 121.046 120.300 -0.122 0.000 2.145 179 Y HA -0.127 4.426 4.550 0.005 0.000 0.286 179 Y C 1.558 177.376 175.900 -0.137 0.000 1.145 179 Y CA 1.844 59.881 58.100 -0.105 0.000 1.148 179 Y CB -0.274 38.133 38.460 -0.088 0.000 0.981 179 Y HN 0.012 nan 8.280 nan 0.000 0.507 180 L N -0.265 120.758 121.223 -0.334 0.000 2.017 180 L HA -0.234 4.109 4.340 0.006 0.000 0.208 180 L C 2.652 179.326 176.870 -0.327 0.000 1.073 180 L CA 2.057 56.658 54.840 -0.398 0.000 0.745 180 L CB -1.337 40.515 42.059 -0.345 0.000 0.894 180 L HN 0.397 nan 8.230 nan 0.000 0.432 181 T N -3.613 110.796 114.554 -0.241 0.000 2.746 181 T HA -0.204 4.149 4.350 0.006 0.000 0.267 181 T C 1.446 176.073 174.700 -0.122 0.000 1.039 181 T CA 1.575 63.578 62.100 -0.161 0.000 1.142 181 T CB -0.459 68.323 68.868 -0.143 0.000 0.866 181 T HN 0.188 nan 8.240 nan 0.000 0.444 182 D N 1.087 121.390 120.400 -0.162 0.000 2.219 182 D HA -0.045 4.598 4.640 0.006 0.000 0.205 182 D C 2.396 178.613 176.300 -0.138 0.000 0.970 182 D CA 0.697 54.625 54.000 -0.120 0.000 0.851 182 D CB -0.228 40.501 40.800 -0.118 0.000 0.943 182 D HN 0.387 nan 8.370 nan 0.000 0.488 183 Q N -0.640 119.001 119.800 -0.265 0.000 2.311 183 Q HA 0.091 4.434 4.340 0.006 0.000 0.203 183 Q C 1.920 177.876 176.000 -0.073 0.000 0.954 183 Q CA 0.471 56.135 55.803 -0.231 0.000 0.885 183 Q CB -0.082 28.427 28.738 -0.380 0.000 0.963 183 Q HN 0.440 nan 8.270 nan 0.000 0.471 184 M N -0.188 119.401 119.600 -0.018 0.000 2.506 184 M HA -0.037 4.447 4.480 0.006 0.000 0.260 184 M C 1.603 178.144 176.300 0.401 0.000 1.104 184 M CA 1.399 56.835 55.300 0.226 0.000 1.112 184 M CB 0.170 32.858 32.600 0.146 0.000 1.401 184 M HN 0.218 nan 8.290 nan 0.000 0.473 185 T N -2.657 112.030 114.554 0.221 0.000 3.026 185 T HA 0.209 4.563 4.350 0.006 0.000 0.245 185 T C 1.067 175.900 174.700 0.221 0.000 1.004 185 T CA -0.200 62.025 62.100 0.208 0.000 1.069 185 T CB 0.245 69.197 68.868 0.139 0.000 1.005 185 T HN 0.240 nan 8.240 nan 0.000 0.472 186 R N 2.226 122.807 120.500 0.135 0.000 2.638 186 R HA 0.312 4.655 4.340 0.006 0.000 0.261 186 R C -2.965 173.349 176.300 0.022 0.000 1.515 186 R CA -1.569 54.611 56.100 0.133 0.000 1.623 186 R CB 1.221 31.592 30.300 0.119 0.000 1.347 186 R HN 0.364 nan 8.270 nan 0.000 0.705 187 P HA -0.070 nan 4.420 nan 0.000 0.264 187 P C -0.348 176.913 177.300 -0.065 0.000 1.183 187 P CA 0.404 63.450 63.100 -0.090 0.000 0.763 187 P CB 0.811 32.435 31.700 -0.126 0.000 0.807 188 D N 1.248 121.626 120.400 -0.038 0.000 2.339 188 D HA 0.140 4.783 4.640 0.006 0.000 0.217 188 D C 1.430 177.731 176.300 0.002 0.000 1.050 188 D CA 0.379 54.381 54.000 0.004 0.000 0.856 188 D CB -0.292 40.537 40.800 0.049 0.000 0.922 188 D HN 0.615 nan 8.370 nan 0.000 0.518 189 G N 0.025 108.813 108.800 -0.020 0.000 2.232 189 G HA2 -0.359 3.604 3.960 0.006 0.000 0.226 189 G HA3 -0.359 3.604 3.960 0.006 0.000 0.226 189 G C 1.325 176.230 174.900 0.009 0.000 0.996 189 G CA 0.537 45.628 45.100 -0.015 0.000 0.626 189 G HN 0.601 nan 8.290 nan 0.000 0.509 190 S N -0.614 115.109 115.700 0.038 0.000 2.428 190 S HA 0.466 4.939 4.470 0.006 0.000 0.230 190 S C 0.994 175.627 174.600 0.056 0.000 1.014 190 S CA 1.194 59.435 58.200 0.068 0.000 0.957 190 S CB 0.107 63.392 63.200 0.142 0.000 0.784 190 S HN 0.540 nan 8.310 nan 0.000 0.499 191 M N 2.003 121.615 119.600 0.021 0.000 2.446 191 M HA 0.341 4.825 4.480 0.006 0.000 0.294 191 M C -0.513 175.772 176.300 -0.024 0.000 1.158 191 M CA -0.575 54.723 55.300 -0.004 0.000 0.899 191 M CB 2.624 35.204 32.600 -0.033 0.000 1.687 191 M HN 0.233 nan 8.290 nan 0.000 0.455 192 T N -1.356 113.193 114.554 -0.007 0.000 2.816 192 T HA 0.263 4.617 4.350 0.006 0.000 0.282 192 T C 0.733 175.454 174.700 0.035 0.000 0.993 192 T CA -0.503 61.612 62.100 0.025 0.000 0.994 192 T CB 0.829 69.722 68.868 0.042 0.000 1.025 192 T HN 0.584 nan 8.240 nan 0.000 0.529 193 F N 1.498 121.428 119.950 -0.034 0.000 2.126 193 F HA 0.025 4.556 4.527 0.005 0.000 0.299 193 F C 2.520 178.274 175.800 -0.077 0.000 1.096 193 F CA 1.723 59.709 58.000 -0.025 0.000 1.255 193 F CB -0.997 38.032 39.000 0.049 0.000 0.997 193 F HN 0.730 nan 8.300 nan 0.000 0.479 194 A N 0.200 123.107 122.820 0.144 0.000 1.908 194 A HA -0.216 4.107 4.320 0.006 0.000 0.218 194 A C 2.118 179.624 177.584 -0.130 0.000 1.181 194 A CA 1.971 54.016 52.037 0.013 0.000 0.627 194 A CB -0.867 18.180 19.000 0.078 0.000 0.818 194 A HN 0.603 nan 8.150 nan 0.000 0.445 195 E N -0.284 119.861 120.200 -0.092 0.000 2.072 195 E HA -0.049 4.304 4.350 0.006 0.000 0.191 195 E C 2.337 178.845 176.600 -0.154 0.000 0.985 195 E CA 0.844 57.192 56.400 -0.086 0.000 0.801 195 E CB -0.300 29.379 29.700 -0.034 0.000 0.750 195 E HN 0.608 nan 8.360 nan 0.000 0.452 196 A N 1.929 124.610 122.820 -0.232 0.000 1.902 196 A HA -0.225 4.098 4.320 0.006 0.000 0.217 196 A C 2.093 179.438 177.584 -0.399 0.000 1.181 196 A CA 1.510 53.369 52.037 -0.297 0.000 0.623 196 A CB -0.359 18.432 19.000 -0.348 0.000 0.818 196 A HN 0.044 nan 8.150 nan 0.000 0.443 197 K N -0.577 119.460 120.400 -0.605 0.000 2.026 197 K HA -0.162 4.162 4.320 0.006 0.000 0.208 197 K C 1.778 178.014 176.600 -0.606 0.000 1.048 197 K CA 1.451 57.289 56.287 -0.748 0.000 0.929 197 K CB -0.137 31.767 32.500 -0.993 0.000 0.713 197 K HN 0.337 nan 8.250 nan 0.000 0.439 198 E N 0.242 120.230 120.200 -0.354 0.000 2.204 198 E HA -0.150 4.204 4.350 0.006 0.000 0.195 198 E C 1.763 178.343 176.600 -0.032 0.000 0.990 198 E CA 1.017 57.336 56.400 -0.134 0.000 0.821 198 E CB -0.102 29.572 29.700 -0.042 0.000 0.750 198 E HN 0.411 nan 8.360 nan 0.000 0.477 199 A N 0.758 123.539 122.820 -0.065 0.000 1.929 199 A HA -0.097 4.227 4.320 0.006 0.000 0.216 199 A C 2.194 179.823 177.584 0.074 0.000 1.176 199 A CA 0.789 52.847 52.037 0.034 0.000 0.628 199 A CB -0.386 18.626 19.000 0.020 0.000 0.816 199 A HN 0.230 nan 8.150 nan 0.000 0.444 200 L N -1.528 119.669 121.223 -0.043 0.000 2.056 200 L HA -0.084 4.259 4.340 0.006 0.000 0.207 200 L C 2.221 179.237 176.870 0.243 0.000 1.078 200 L CA 1.754 56.607 54.840 0.022 0.000 0.749 200 L CB -0.738 41.260 42.059 -0.101 0.000 0.901 200 L HN 0.448 nan 8.230 nan 0.000 0.433 201 Y N -0.315 120.038 120.300 0.088 0.000 2.242 201 Y HA -0.208 4.345 4.550 0.006 0.000 0.291 201 Y C 2.545 178.504 175.900 0.100 0.000 1.137 201 Y CA 1.157 59.310 58.100 0.089 0.000 1.181 201 Y CB -1.051 37.435 38.460 0.043 0.000 0.989 201 Y HN 0.384 nan 8.280 nan 0.000 0.527 202 D N -1.069 119.490 120.400 0.266 0.000 2.144 202 D HA -0.256 4.387 4.640 0.006 0.000 0.199 202 D C 2.142 178.558 176.300 0.193 0.000 0.984 202 D CA 1.120 55.230 54.000 0.185 0.000 0.834 202 D CB -0.371 40.523 40.800 0.156 0.000 0.955 202 D HN 0.341 nan 8.370 nan 0.000 0.465 203 Y N 0.453 120.834 120.300 0.135 0.000 2.200 203 Y HA -0.053 4.500 4.550 0.006 0.000 0.290 203 Y C 1.880 177.840 175.900 0.101 0.000 1.137 203 Y CA 1.429 59.606 58.100 0.128 0.000 1.163 203 Y CB -0.183 38.378 38.460 0.169 0.000 0.988 203 Y HN 0.012 nan 8.280 nan 0.000 0.518 204 L N -0.547 120.841 121.223 0.275 0.000 2.109 204 L HA -0.156 4.187 4.340 0.006 0.000 0.207 204 L C 2.391 179.281 176.870 0.032 0.000 1.086 204 L CA 0.910 55.843 54.840 0.155 0.000 0.760 204 L CB -0.537 41.668 42.059 0.242 0.000 0.910 204 L HN 0.253 nan 8.230 nan 0.000 0.437 205 I N 0.622 121.217 120.570 0.042 0.000 2.091 205 I HA -0.297 3.876 4.170 0.006 0.000 0.240 205 I C -0.137 175.964 176.117 -0.028 0.000 1.046 205 I CA 1.972 63.272 61.300 -0.000 0.000 1.306 205 I CB -1.664 36.343 38.000 0.012 0.000 1.018 205 I HN 0.273 nan 8.210 nan 0.000 0.404 206 P HA -0.139 nan 4.420 nan 0.000 0.218 206 P C 1.880 179.137 177.300 -0.073 0.000 1.149 206 P CA 1.716 64.780 63.100 -0.060 0.000 0.817 206 P CB -0.077 31.578 31.700 -0.074 0.000 0.785 207 I N -0.426 120.083 120.570 -0.101 0.000 2.202 207 I HA -0.195 3.978 4.170 0.006 0.000 0.242 207 I C 2.700 178.788 176.117 -0.048 0.000 1.091 207 I CA 1.245 62.489 61.300 -0.093 0.000 1.368 207 I CB -0.552 37.370 38.000 -0.130 0.000 1.058 207 I HN -0.182 nan 8.210 nan 0.000 0.410 208 I N 0.623 121.175 120.570 -0.031 0.000 2.226 208 I HA -0.287 3.886 4.170 0.006 0.000 0.245 208 I C 2.606 178.710 176.117 -0.021 0.000 1.100 208 I CA 1.315 62.604 61.300 -0.017 0.000 1.374 208 I CB -0.282 37.711 38.000 -0.012 0.000 1.057 208 I HN 0.243 nan 8.210 nan 0.000 0.413 209 E N 0.827 121.011 120.200 -0.026 0.000 2.077 209 E HA -0.274 4.079 4.350 0.006 0.000 0.193 209 E C 2.137 178.722 176.600 -0.024 0.000 0.989 209 E CA 1.385 57.771 56.400 -0.024 0.000 0.800 209 E CB -0.226 29.459 29.700 -0.025 0.000 0.746 209 E HN 0.267 nan 8.360 nan 0.000 0.452 210 Q N 0.682 120.464 119.800 -0.030 0.000 2.096 210 Q HA -0.144 4.200 4.340 0.006 0.000 0.204 210 Q C 1.941 177.927 176.000 -0.025 0.000 0.982 210 Q CA 1.721 57.507 55.803 -0.030 0.000 0.850 210 Q CB -0.125 28.590 28.738 -0.039 0.000 0.901 210 Q HN 0.304 nan 8.270 nan 0.000 0.422 211 R N -0.570 119.915 120.500 -0.024 0.000 2.307 211 R HA 0.078 4.421 4.340 0.006 0.000 0.199 211 R C 2.215 178.506 176.300 -0.015 0.000 1.000 211 R CA 0.300 56.388 56.100 -0.020 0.000 1.023 211 R CB 0.090 30.378 30.300 -0.019 0.000 0.908 211 R HN 0.143 nan 8.270 nan 0.000 0.473 212 R N -0.049 120.443 120.500 -0.014 0.000 2.161 212 R HA 0.015 4.358 4.340 0.006 0.000 0.213 212 R C 1.901 178.194 176.300 -0.011 0.000 1.055 212 R CA 0.632 56.725 56.100 -0.011 0.000 0.996 212 R CB 0.216 30.510 30.300 -0.010 0.000 0.901 212 R HN 0.126 nan 8.270 nan 0.000 0.456 213 Q N 0.516 120.308 119.800 -0.013 0.000 2.123 213 Q HA 0.041 4.385 4.340 0.006 0.000 0.196 213 Q C 0.271 176.263 176.000 -0.013 0.000 0.958 213 Q CA 1.202 56.997 55.803 -0.013 0.000 0.841 213 Q CB 0.457 29.186 28.738 -0.014 0.000 0.915 213 Q HN 0.107 nan 8.270 nan 0.000 0.455 214 K N 1.353 121.744 120.400 -0.014 0.000 2.606 214 K HA 0.335 4.658 4.320 0.006 0.000 0.196 214 K C -2.555 174.036 176.600 -0.015 0.000 1.048 214 K CA -1.594 54.684 56.287 -0.014 0.000 1.017 214 K CB 1.355 33.846 32.500 -0.015 0.000 1.413 214 K HN -0.069 nan 8.250 nan 0.000 0.568 215 P HA -0.100 nan 4.420 nan 0.000 0.258 215 P C 0.096 177.387 177.300 -0.015 0.000 1.172 215 P CA 0.398 63.489 63.100 -0.014 0.000 0.762 215 P CB 0.862 32.555 31.700 -0.012 0.000 0.764 216 G N 1.531 110.320 108.800 -0.017 0.000 2.971 216 G HA2 0.425 4.389 3.960 0.006 0.000 0.235 216 G HA3 0.425 4.389 3.960 0.006 0.000 0.235 216 G C 0.708 175.595 174.900 -0.021 0.000 1.351 216 G CA -0.139 44.949 45.100 -0.020 0.000 1.039 216 G HN 0.384 nan 8.290 nan 0.000 0.563 217 T N -1.767 112.772 114.554 -0.025 0.000 3.022 217 T HA 0.129 4.483 4.350 0.006 0.000 0.250 217 T C 0.718 175.396 174.700 -0.036 0.000 1.060 217 T CA 0.612 62.696 62.100 -0.027 0.000 1.013 217 T CB -0.268 68.584 68.868 -0.026 0.000 0.982 217 T HN 0.604 nan 8.240 nan 0.000 0.508 218 D N 1.387 121.761 120.400 -0.043 0.000 2.361 218 D HA 0.246 4.889 4.640 0.006 0.000 0.239 218 D C 1.473 177.738 176.300 -0.059 0.000 1.200 218 D CA 0.127 54.090 54.000 -0.062 0.000 0.915 218 D CB 1.344 42.104 40.800 -0.067 0.000 1.170 218 D HN 0.140 nan 8.370 nan 0.000 0.444 219 A N 1.593 124.361 122.820 -0.087 0.000 1.940 219 A HA -0.157 4.167 4.320 0.006 0.000 0.219 219 A C 2.394 179.959 177.584 -0.031 0.000 1.176 219 A CA 1.125 53.123 52.037 -0.065 0.000 0.631 219 A CB -0.713 18.222 19.000 -0.108 0.000 0.814 219 A HN 0.682 nan 8.150 nan 0.000 0.446 220 I N -0.492 120.056 120.570 -0.036 0.000 2.315 220 I HA -0.195 3.979 4.170 0.006 0.000 0.248 220 I C 2.613 178.728 176.117 -0.003 0.000 1.117 220 I CA 1.321 62.619 61.300 -0.003 0.000 1.404 220 I CB -0.263 37.740 38.000 0.005 0.000 1.071 220 I HN 0.226 nan 8.210 nan 0.000 0.419 221 S N 0.805 116.496 115.700 -0.015 0.000 2.368 221 S HA -0.076 4.397 4.470 0.006 0.000 0.224 221 S C 2.017 176.613 174.600 -0.007 0.000 1.029 221 S CA 0.967 59.160 58.200 -0.012 0.000 0.988 221 S CB -0.106 63.083 63.200 -0.019 0.000 0.838 221 S HN 0.258 nan 8.310 nan 0.000 0.462 222 I N 1.384 121.949 120.570 -0.009 0.000 2.226 222 I HA -0.094 4.080 4.170 0.006 0.000 0.245 222 I C 2.264 178.386 176.117 0.009 0.000 1.100 222 I CA 1.061 62.359 61.300 -0.003 0.000 1.374 222 I CB -1.478 36.519 38.000 -0.006 0.000 1.057 222 I HN 0.155 nan 8.210 nan 0.000 0.413 223 V N 1.286 121.210 119.914 0.017 0.000 2.307 223 V HA -0.192 3.931 4.120 0.006 0.000 0.245 223 V C 2.821 178.935 176.094 0.033 0.000 1.045 223 V CA 1.696 64.017 62.300 0.035 0.000 1.024 223 V CB -1.058 30.793 31.823 0.046 0.000 0.651 223 V HN 0.439 nan 8.190 nan 0.000 0.449 224 A N 0.350 123.183 122.820 0.021 0.000 1.978 224 A HA -0.230 4.093 4.320 0.006 0.000 0.220 224 A C 1.744 179.335 177.584 0.011 0.000 1.170 224 A CA 2.340 54.386 52.037 0.015 0.000 0.636 224 A CB -0.639 18.364 19.000 0.005 0.000 0.810 224 A HN 0.686 nan 8.150 nan 0.000 0.448 225 N N -0.790 117.915 118.700 0.007 0.000 2.238 225 N HA 0.319 5.062 4.740 0.006 0.000 0.222 225 N C 0.674 176.186 175.510 0.003 0.000 1.133 225 N CA 0.398 53.449 53.050 0.003 0.000 0.854 225 N CB 0.650 39.135 38.487 -0.003 0.000 1.041 225 N HN 0.431 nan 8.380 nan 0.000 0.510 226 G N -0.113 108.693 108.800 0.010 0.000 2.621 226 G HA2 0.353 4.317 3.960 0.006 0.000 0.271 226 G HA3 0.353 4.317 3.960 0.006 0.000 0.271 226 G C -0.469 174.429 174.900 -0.003 0.000 1.236 226 G CA -0.293 44.810 45.100 0.005 0.000 0.958 226 G HN 0.125 nan 8.290 nan 0.000 0.512 227 Q N -1.478 118.311 119.800 -0.019 0.000 2.353 227 Q HA 0.490 4.833 4.340 0.006 0.000 0.268 227 Q C -1.107 174.845 176.000 -0.080 0.000 1.045 227 Q CA -0.708 55.070 55.803 -0.041 0.000 0.811 227 Q CB 2.991 31.706 28.738 -0.040 0.000 1.305 227 Q HN 0.271 nan 8.270 nan 0.000 0.447 228 V N 3.276 123.112 119.914 -0.129 0.000 2.294 228 V HA 0.183 4.306 4.120 0.006 0.000 0.272 228 V C -0.284 175.682 176.094 -0.213 0.000 1.027 228 V CA -0.763 61.382 62.300 -0.259 0.000 0.823 228 V CB 0.614 32.161 31.823 -0.460 0.000 1.030 228 V HN 0.837 nan 8.190 nan 0.000 0.457 229 N N 4.365 122.962 118.700 -0.173 0.000 2.714 229 N HA -0.214 4.529 4.740 0.006 0.000 0.252 229 N C 1.171 176.626 175.510 -0.091 0.000 1.014 229 N CA 1.717 54.692 53.050 -0.125 0.000 0.735 229 N CB -1.010 37.394 38.487 -0.139 0.000 0.924 229 N HN 1.359 nan 8.380 nan 0.000 0.540 230 G N -1.950 106.805 108.800 -0.076 0.000 2.213 230 G HA2 -0.331 3.633 3.960 0.006 0.000 0.236 230 G HA3 -0.331 3.633 3.960 0.006 0.000 0.236 230 G C -0.004 174.867 174.900 -0.049 0.000 0.991 230 G CA 0.498 45.565 45.100 -0.055 0.000 0.629 230 G HN 0.860 nan 8.290 nan 0.000 0.517 231 R N -0.164 120.300 120.500 -0.060 0.000 2.807 231 R HA 0.773 5.116 4.340 0.006 0.000 0.276 231 R C -3.271 173.006 176.300 -0.040 0.000 0.979 231 R CA -2.510 53.563 56.100 -0.044 0.000 0.928 231 R CB 0.267 30.543 30.300 -0.040 0.000 1.191 231 R HN 0.067 nan 8.270 nan 0.000 0.471 232 P HA 0.029 nan 4.420 nan 0.000 0.265 232 P C -0.435 176.870 177.300 0.008 0.000 1.193 232 P CA -0.104 62.992 63.100 -0.007 0.000 0.765 232 P CB 0.474 32.173 31.700 -0.003 0.000 0.823 233 I N 2.472 123.056 120.570 0.024 0.000 2.519 233 I HA 0.170 4.344 4.170 0.006 0.000 0.287 233 I C 0.746 176.895 176.117 0.054 0.000 1.047 233 I CA -0.209 61.132 61.300 0.068 0.000 1.381 233 I CB 1.020 39.075 38.000 0.093 0.000 1.417 233 I HN 0.395 nan 8.210 nan 0.000 0.540 234 T N 2.232 116.826 114.554 0.067 0.000 2.816 234 T HA 0.188 4.541 4.350 0.006 0.000 0.282 234 T C 1.014 175.724 174.700 0.016 0.000 0.993 234 T CA -0.479 61.641 62.100 0.034 0.000 0.994 234 T CB 1.437 70.323 68.868 0.030 0.000 1.025 234 T HN 0.645 nan 8.240 nan 0.000 0.529 235 S N 0.073 115.771 115.700 -0.004 0.000 2.402 235 S HA -0.084 4.390 4.470 0.006 0.000 0.229 235 S C 1.668 176.237 174.600 -0.051 0.000 1.021 235 S CA 1.321 59.508 58.200 -0.022 0.000 0.974 235 S CB -0.595 62.590 63.200 -0.025 0.000 0.800 235 S HN 0.947 nan 8.310 nan 0.000 0.484 236 D N 1.177 121.543 120.400 -0.057 0.000 2.117 236 D HA -0.108 4.535 4.640 0.006 0.000 0.198 236 D C 1.895 178.126 176.300 -0.114 0.000 0.982 236 D CA 1.153 55.090 54.000 -0.105 0.000 0.828 236 D CB -0.050 40.703 40.800 -0.077 0.000 0.967 236 D HN 0.440 nan 8.370 nan 0.000 0.464 237 E N -0.098 120.073 120.200 -0.049 0.000 2.106 237 E HA -0.100 4.253 4.350 0.006 0.000 0.192 237 E C 2.127 178.713 176.600 -0.023 0.000 0.984 237 E CA 0.849 57.225 56.400 -0.040 0.000 0.806 237 E CB -0.129 29.622 29.700 0.085 0.000 0.750 237 E HN 0.359 nan 8.360 nan 0.000 0.458 238 A N 1.897 124.717 122.820 -0.000 0.000 1.898 238 A HA -0.215 4.108 4.320 0.006 0.000 0.216 238 A C 2.084 179.656 177.584 -0.019 0.000 1.181 238 A CA 1.488 53.533 52.037 0.013 0.000 0.620 238 A CB -0.348 18.661 19.000 0.014 0.000 0.819 238 A HN 0.064 nan 8.150 nan 0.000 0.442 239 K N -0.217 120.132 120.400 -0.086 0.000 2.026 239 K HA -0.173 4.150 4.320 0.006 0.000 0.208 239 K C 2.193 178.708 176.600 -0.141 0.000 1.048 239 K CA 1.574 57.768 56.287 -0.156 0.000 0.929 239 K CB -0.209 32.086 32.500 -0.341 0.000 0.713 239 K HN 0.427 nan 8.250 nan 0.000 0.439 240 R N 0.055 120.449 120.500 -0.177 0.000 2.152 240 R HA -0.088 4.256 4.340 0.006 0.000 0.232 240 R C 2.352 178.736 176.300 0.139 0.000 1.117 240 R CA 1.582 57.709 56.100 0.044 0.000 0.981 240 R CB -0.175 30.104 30.300 -0.035 0.000 0.870 240 R HN 0.370 nan 8.270 nan 0.000 0.451 241 M N -0.409 119.211 119.600 0.034 0.000 2.216 241 M HA -0.103 4.381 4.480 0.006 0.000 0.264 241 M C 1.904 178.216 176.300 0.019 0.000 1.080 241 M CA 1.384 56.701 55.300 0.028 0.000 1.153 241 M CB 0.058 32.687 32.600 0.049 0.000 1.356 241 M HN 0.210 nan 8.290 nan 0.000 0.432 242 C N 0.781 120.110 119.300 0.049 0.000 2.413 242 C HA -0.082 4.381 4.460 0.006 0.000 0.277 242 C C 2.742 177.760 174.990 0.047 0.000 1.265 242 C CA 1.120 60.182 59.018 0.074 0.000 1.752 242 C CB -1.892 25.905 27.740 0.095 0.000 1.998 242 C HN 0.820 nan 8.230 nan 0.000 0.489 243 G N 0.188 109.027 108.800 0.066 0.000 2.418 243 G HA2 -0.203 3.760 3.960 0.006 0.000 0.217 243 G HA3 -0.203 3.760 3.960 0.006 0.000 0.217 243 G C 1.503 176.042 174.900 -0.602 0.000 1.158 243 G CA 0.947 46.024 45.100 -0.037 0.000 0.771 243 G HN 0.462 nan 8.290 nan 0.000 0.545 244 L N 0.571 121.313 121.223 -0.801 0.000 2.046 244 L HA 0.099 4.442 4.340 0.006 0.000 0.208 244 L C 2.720 179.351 176.870 -0.399 0.000 1.077 244 L CA 1.325 55.652 54.840 -0.855 0.000 0.747 244 L CB -0.490 41.295 42.059 -0.457 0.000 0.896 244 L HN 0.212 nan 8.230 nan 0.000 0.432 245 L N -1.317 119.788 121.223 -0.196 0.000 2.079 245 L HA -0.265 4.079 4.340 0.006 0.000 0.210 245 L C 2.545 179.231 176.870 -0.306 0.000 1.081 245 L CA 1.315 56.107 54.840 -0.081 0.000 0.752 245 L CB -0.607 41.549 42.059 0.161 0.000 0.896 245 L HN 0.323 nan 8.230 nan 0.000 0.433 246 L N -0.994 120.093 121.223 -0.227 0.000 2.046 246 L HA -0.205 4.138 4.340 0.006 0.000 0.208 246 L C 2.508 179.085 176.870 -0.487 0.000 1.077 246 L CA 0.950 55.568 54.840 -0.370 0.000 0.747 246 L CB -0.448 41.553 42.059 -0.097 0.000 0.896 246 L HN 0.056 nan 8.230 nan 0.000 0.432 247 V N -0.094 119.595 119.914 -0.374 0.000 2.407 247 V HA -0.199 3.924 4.120 0.006 0.000 0.248 247 V C 2.574 178.512 176.094 -0.259 0.000 1.055 247 V CA 1.928 64.066 62.300 -0.271 0.000 1.049 247 V CB -1.237 30.462 31.823 -0.207 0.000 0.662 247 V HN 0.578 nan 8.190 nan 0.000 0.455 248 G N 0.108 108.731 108.800 -0.295 0.000 2.418 248 G HA2 -0.130 3.833 3.960 0.006 0.000 0.217 248 G HA3 -0.130 3.833 3.960 0.006 0.000 0.217 248 G C 1.593 176.299 174.900 -0.322 0.000 1.158 248 G CA 0.875 45.839 45.100 -0.227 0.000 0.771 248 G HN 0.585 nan 8.290 nan 0.000 0.545 249 G N 0.071 108.466 108.800 -0.674 0.000 2.448 249 G HA2 0.080 4.043 3.960 0.006 0.000 0.218 249 G HA3 0.080 4.043 3.960 0.006 0.000 0.218 249 G C 1.471 176.089 174.900 -0.470 0.000 1.135 249 G CA 0.445 45.081 45.100 -0.773 0.000 0.784 249 G HN 0.339 nan 8.290 nan 0.000 0.543 250 L N -0.495 120.472 121.223 -0.425 0.000 2.590 250 L HA 0.366 4.709 4.340 0.006 0.000 0.227 250 L C 0.720 177.508 176.870 -0.137 0.000 1.099 250 L CA 0.702 55.406 54.840 -0.227 0.000 0.872 250 L CB 0.728 42.663 42.059 -0.206 0.000 1.088 250 L HN 0.066 nan 8.230 nan 0.000 0.479 251 D N -2.166 118.161 120.400 -0.122 0.000 2.837 251 D HA 0.116 4.760 4.640 0.006 0.000 0.340 251 D C 1.046 177.338 176.300 -0.014 0.000 1.451 251 D CA 0.814 54.781 54.000 -0.054 0.000 0.798 251 D CB 0.496 41.273 40.800 -0.039 0.000 1.169 251 D HN 0.222 nan 8.370 nan 0.000 0.449 252 T N -4.306 110.242 114.554 -0.011 0.000 3.447 252 T HA 0.073 4.426 4.350 0.006 0.000 0.218 252 T C 1.817 176.574 174.700 0.096 0.000 0.972 252 T CA 0.541 62.662 62.100 0.035 0.000 1.264 252 T CB -0.515 68.364 68.868 0.018 0.000 1.284 252 T HN -0.157 nan 8.240 nan 0.000 0.361 253 V N 2.475 122.446 119.914 0.095 0.000 2.392 253 V HA -0.152 3.972 4.120 0.006 0.000 0.249 253 V C 2.921 179.127 176.094 0.186 0.000 1.059 253 V CA 1.615 64.025 62.300 0.183 0.000 1.051 253 V CB -1.065 30.843 31.823 0.141 0.000 0.658 253 V HN 0.420 nan 8.190 nan 0.000 0.455 254 V N 0.965 120.930 119.914 0.086 0.000 2.317 254 V HA -0.319 3.804 4.120 0.006 0.000 0.251 254 V C 2.302 178.420 176.094 0.040 0.000 1.065 254 V CA 2.492 64.819 62.300 0.046 0.000 1.049 254 V CB -0.757 31.059 31.823 -0.012 0.000 0.651 254 V HN 0.643 nan 8.190 nan 0.000 0.450 255 N N -0.947 117.782 118.700 0.048 0.000 2.251 255 N HA -0.076 4.668 4.740 0.006 0.000 0.181 255 N C 1.749 177.264 175.510 0.009 0.000 1.019 255 N CA 1.231 54.261 53.050 -0.033 0.000 0.862 255 N CB -0.355 38.146 38.487 0.024 0.000 0.992 255 N HN 0.507 nan 8.380 nan 0.000 0.429 256 F N 2.456 122.465 119.950 0.099 0.000 2.171 256 F HA -0.019 4.512 4.527 0.006 0.000 0.300 256 F C 2.085 177.964 175.800 0.132 0.000 1.090 256 F CA 0.892 59.010 58.000 0.197 0.000 1.293 256 F CB -0.303 38.770 39.000 0.122 0.000 1.013 256 F HN -0.090 nan 8.300 nan 0.000 0.486 257 L N -0.859 120.417 121.223 0.087 0.000 2.083 257 L HA -0.245 4.099 4.340 0.006 0.000 0.209 257 L C 2.515 179.379 176.870 -0.010 0.000 1.083 257 L CA 1.458 56.344 54.840 0.078 0.000 0.752 257 L CB -0.905 41.366 42.059 0.354 0.000 0.899 257 L HN 0.071 nan 8.230 nan 0.000 0.433 258 S N -0.625 115.066 115.700 -0.015 0.000 2.383 258 S HA -0.089 4.384 4.470 0.006 0.000 0.227 258 S C 1.753 176.117 174.600 -0.394 0.000 1.026 258 S CA 1.033 59.164 58.200 -0.115 0.000 0.981 258 S CB -0.239 62.859 63.200 -0.169 0.000 0.818 258 S HN 0.211 nan 8.310 nan 0.000 0.472 259 F N 2.157 121.850 119.950 -0.428 0.000 2.102 259 F HA -0.070 4.460 4.527 0.005 0.000 0.298 259 F C 2.772 177.991 175.800 -0.968 0.000 1.105 259 F CA 0.844 58.437 58.000 -0.678 0.000 1.239 259 F CB -1.013 37.594 39.000 -0.655 0.000 0.991 259 F HN 0.094 nan 8.300 nan 0.000 0.474 260 S N -0.498 114.767 115.700 -0.725 0.000 2.368 260 S HA -0.163 4.310 4.470 0.006 0.000 0.225 260 S C 2.075 176.451 174.600 -0.374 0.000 1.030 260 S CA 1.100 58.940 58.200 -0.600 0.000 0.999 260 S CB -0.214 62.653 63.200 -0.556 0.000 0.844 260 S HN 0.188 nan 8.310 nan 0.000 0.459 261 M N 1.058 120.361 119.600 -0.496 0.000 2.349 261 M HA 0.064 4.548 4.480 0.006 0.000 0.266 261 M C 2.108 178.189 176.300 -0.364 0.000 1.076 261 M CA 0.907 55.852 55.300 -0.592 0.000 1.126 261 M CB -1.047 30.741 32.600 -1.353 0.000 1.392 261 M HN 0.410 nan 8.290 nan 0.000 0.440 262 E N -0.076 119.930 120.200 -0.323 0.000 2.047 262 E HA -0.220 4.134 4.350 0.006 0.000 0.191 262 E C 1.943 178.478 176.600 -0.109 0.000 0.987 262 E CA 1.128 57.427 56.400 -0.168 0.000 0.799 262 E CB -0.117 29.525 29.700 -0.096 0.000 0.752 262 E HN 0.339 nan 8.360 nan 0.000 0.449 263 F N 1.568 121.340 119.950 -0.297 0.000 2.069 263 F HA -0.196 4.335 4.527 0.007 0.000 0.298 263 F C 2.007 177.731 175.800 -0.127 0.000 1.113 263 F CA 1.490 59.382 58.000 -0.180 0.000 1.214 263 F CB -0.388 38.497 39.000 -0.191 0.000 0.978 263 F HN -0.008 nan 8.300 nan 0.000 0.474 264 L N 0.034 121.137 121.223 -0.200 0.000 2.083 264 L HA -0.211 4.132 4.340 0.006 0.000 0.209 264 L C 2.775 179.380 176.870 -0.442 0.000 1.083 264 L CA 1.187 55.865 54.840 -0.271 0.000 0.752 264 L CB -1.294 40.791 42.059 0.043 0.000 0.899 264 L HN 0.287 nan 8.230 nan 0.000 0.433 265 A N -0.046 122.612 122.820 -0.271 0.000 2.019 265 A HA -0.186 4.137 4.320 0.006 0.000 0.219 265 A C 2.199 179.601 177.584 -0.303 0.000 1.164 265 A CA 1.485 53.323 52.037 -0.332 0.000 0.644 265 A CB -0.251 18.767 19.000 0.031 0.000 0.805 265 A HN 0.365 nan 8.150 nan 0.000 0.449 266 K N -0.906 119.320 120.400 -0.289 0.000 2.393 266 K HA 0.134 4.458 4.320 0.006 0.000 0.193 266 K C 0.174 176.585 176.600 -0.314 0.000 1.026 266 K CA 0.427 56.569 56.287 -0.241 0.000 1.064 266 K CB 0.338 32.746 32.500 -0.154 0.000 0.833 266 K HN 0.233 nan 8.250 nan 0.000 0.521 267 S N 1.168 116.591 115.700 -0.462 0.000 2.395 267 S HA 0.270 4.743 4.470 0.006 0.000 0.207 267 S C -2.341 172.111 174.600 -0.246 0.000 1.454 267 S CA -1.749 56.224 58.200 -0.379 0.000 1.211 267 S CB 0.817 63.623 63.200 -0.657 0.000 1.093 267 S HN -0.133 nan 8.310 nan 0.000 0.472 268 P HA -0.138 nan 4.420 nan 0.000 0.216 268 P C 1.112 178.358 177.300 -0.091 0.000 1.153 268 P CA 1.207 64.217 63.100 -0.150 0.000 0.858 268 P CB 0.210 31.841 31.700 -0.114 0.000 0.789 269 E N -1.709 118.445 120.200 -0.076 0.000 2.118 269 E HA -0.226 4.127 4.350 0.006 0.000 0.195 269 E C 1.859 178.380 176.600 -0.131 0.000 0.992 269 E CA 1.136 57.475 56.400 -0.102 0.000 0.804 269 E CB -0.473 29.146 29.700 -0.135 0.000 0.741 269 E HN 0.484 nan 8.360 nan 0.000 0.458 270 H N -0.181 118.842 119.070 -0.079 0.000 2.428 270 H HA 0.071 4.630 4.556 0.005 0.000 0.296 270 H C 2.017 177.441 175.328 0.160 0.000 1.062 270 H CA 0.887 56.960 56.048 0.041 0.000 1.350 270 H CB 0.204 29.959 29.762 -0.012 0.000 1.403 270 H HN 0.003 nan 8.280 nan 0.000 0.533 271 R N 0.320 120.889 120.500 0.115 0.000 2.066 271 R HA -0.158 4.185 4.340 0.006 0.000 0.232 271 R C 2.244 178.595 176.300 0.085 0.000 1.131 271 R CA 1.385 57.533 56.100 0.081 0.000 0.955 271 R CB -0.264 29.995 30.300 -0.067 0.000 0.851 271 R HN 0.435 nan 8.270 nan 0.000 0.432 272 Q N 1.234 121.056 119.800 0.036 0.000 2.112 272 Q HA -0.250 4.093 4.340 0.006 0.000 0.206 272 Q C 1.996 178.031 176.000 0.058 0.000 0.987 272 Q CA 1.811 57.632 55.803 0.030 0.000 0.858 272 Q CB -0.002 28.735 28.738 -0.001 0.000 0.905 272 Q HN 0.380 nan 8.270 nan 0.000 0.420 273 E N -0.053 120.199 120.200 0.086 0.000 2.058 273 E HA -0.199 4.154 4.350 0.006 0.000 0.194 273 E C 2.028 178.709 176.600 0.135 0.000 0.997 273 E CA 1.316 57.790 56.400 0.123 0.000 0.801 273 E CB -0.099 29.721 29.700 0.200 0.000 0.746 273 E HN 0.464 nan 8.360 nan 0.000 0.450 274 L N 0.415 121.734 121.223 0.160 0.000 2.291 274 L HA -0.072 4.272 4.340 0.006 0.000 0.214 274 L C 2.330 179.241 176.870 0.068 0.000 1.120 274 L CA 0.345 55.239 54.840 0.090 0.000 0.799 274 L CB -0.168 41.937 42.059 0.076 0.000 0.925 274 L HN 0.225 nan 8.230 nan 0.000 0.446 275 I N -0.247 120.367 120.570 0.073 0.000 2.333 275 I HA -0.196 3.977 4.170 0.006 0.000 0.246 275 I C 2.329 178.471 176.117 0.041 0.000 1.106 275 I CA 1.141 62.474 61.300 0.054 0.000 1.411 275 I CB -0.090 37.941 38.000 0.051 0.000 1.082 275 I HN 0.235 nan 8.210 nan 0.000 0.420 276 E N 0.823 121.049 120.200 0.042 0.000 2.107 276 E HA -0.054 4.300 4.350 0.006 0.000 0.191 276 E C 0.594 177.214 176.600 0.034 0.000 0.982 276 E CA 0.729 57.149 56.400 0.034 0.000 0.809 276 E CB 0.144 29.863 29.700 0.033 0.000 0.756 276 E HN 0.381 nan 8.360 nan 0.000 0.459 277 R N 0.996 121.521 120.500 0.042 0.000 2.585 277 R HA 0.145 4.488 4.340 0.006 0.000 0.278 277 R C -2.142 174.176 176.300 0.030 0.000 1.663 277 R CA -1.189 54.934 56.100 0.037 0.000 1.592 277 R CB 1.076 31.402 30.300 0.044 0.000 1.200 277 R HN 0.043 nan 8.270 nan 0.000 0.611 278 P HA -0.243 nan 4.420 nan 0.000 0.218 278 P C 0.929 178.236 177.300 0.012 0.000 1.146 278 P CA 1.295 64.406 63.100 0.018 0.000 0.813 278 P CB 0.343 32.055 31.700 0.020 0.000 0.778 279 E N 0.962 121.172 120.200 0.016 0.000 2.401 279 E HA -0.166 4.187 4.350 0.006 0.000 0.199 279 E C 1.586 178.192 176.600 0.010 0.000 1.023 279 E CA 0.726 57.135 56.400 0.016 0.000 0.859 279 E CB -0.571 29.141 29.700 0.020 0.000 0.780 279 E HN 0.323 nan 8.360 nan 0.000 0.523 280 R N 0.168 120.669 120.500 0.001 0.000 2.297 280 R HA 0.258 4.601 4.340 0.006 0.000 0.197 280 R C 2.319 178.568 176.300 -0.085 0.000 0.943 280 R CA 0.092 56.182 56.100 -0.017 0.000 1.038 280 R CB -0.082 30.222 30.300 0.006 0.000 0.957 280 R HN 0.205 nan 8.270 nan 0.000 0.484 281 I N 1.547 122.074 120.570 -0.071 0.000 2.194 281 I HA -0.230 3.944 4.170 0.006 0.000 0.246 281 I C -0.799 175.276 176.117 -0.070 0.000 1.093 281 I CA 1.552 62.794 61.300 -0.097 0.000 1.355 281 I CB -1.034 36.947 38.000 -0.031 0.000 1.046 281 I HN 0.035 nan 8.210 nan 0.000 0.413 282 P HA -0.172 nan 4.420 nan 0.000 0.215 282 P C 1.490 178.798 177.300 0.014 0.000 1.153 282 P CA 1.842 64.952 63.100 0.018 0.000 0.853 282 P CB -0.003 31.716 31.700 0.032 0.000 0.788 283 A N -0.158 122.659 122.820 -0.005 0.000 1.930 283 A HA -0.076 4.247 4.320 0.006 0.000 0.217 283 A C 2.294 179.865 177.584 -0.022 0.000 1.175 283 A CA 1.927 53.974 52.037 0.017 0.000 0.627 283 A CB -1.577 17.445 19.000 0.035 0.000 0.815 283 A HN 0.179 nan 8.150 nan 0.000 0.443 284 A N -0.908 121.782 122.820 -0.217 0.000 1.902 284 A HA -0.210 4.113 4.320 0.006 0.000 0.217 284 A C 2.397 179.898 177.584 -0.138 0.000 1.181 284 A CA 1.685 53.391 52.037 -0.550 0.000 0.623 284 A CB -1.473 16.767 19.000 -1.268 0.000 0.818 284 A HN 0.879 nan 8.150 nan 0.000 0.443 285 C N -0.557 118.719 119.300 -0.041 0.000 2.413 285 C HA -0.155 4.308 4.460 0.006 0.000 0.276 285 C C 2.585 177.652 174.990 0.128 0.000 1.236 285 C CA 1.956 61.036 59.018 0.103 0.000 1.735 285 C CB -1.078 26.728 27.740 0.110 0.000 2.031 285 C HN 0.682 nan 8.230 nan 0.000 0.474 286 E N 0.657 120.916 120.200 0.099 0.000 2.077 286 E HA -0.207 4.147 4.350 0.006 0.000 0.193 286 E C 2.046 178.693 176.600 0.079 0.000 0.989 286 E CA 1.982 58.445 56.400 0.106 0.000 0.800 286 E CB -0.416 29.369 29.700 0.142 0.000 0.746 286 E HN 0.795 nan 8.360 nan 0.000 0.452 287 E N -0.161 120.112 120.200 0.123 0.000 2.106 287 E HA -0.096 4.257 4.350 0.006 0.000 0.192 287 E C 1.897 178.535 176.600 0.065 0.000 0.984 287 E CA 0.985 57.455 56.400 0.117 0.000 0.806 287 E CB -0.264 29.585 29.700 0.248 0.000 0.750 287 E HN 0.348 nan 8.360 nan 0.000 0.458 288 L N -0.068 121.264 121.223 0.182 0.000 2.156 288 L HA -0.065 4.278 4.340 0.006 0.000 0.208 288 L C 2.355 179.453 176.870 0.379 0.000 1.095 288 L CA 0.574 55.589 54.840 0.291 0.000 0.770 288 L CB -0.273 42.032 42.059 0.409 0.000 0.914 288 L HN 0.216 nan 8.230 nan 0.000 0.439 289 L N -0.519 120.797 121.223 0.155 0.000 2.201 289 L HA -0.182 4.161 4.340 0.006 0.000 0.212 289 L C 2.814 179.439 176.870 -0.408 0.000 1.105 289 L CA 0.997 55.669 54.840 -0.279 0.000 0.775 289 L CB -0.366 41.354 42.059 -0.564 0.000 0.913 289 L HN 0.270 nan 8.230 nan 0.000 0.440 290 R N 0.261 120.561 120.500 -0.333 0.000 2.052 290 R HA -0.164 4.180 4.340 0.006 0.000 0.226 290 R C 2.462 178.588 176.300 -0.290 0.000 1.145 290 R CA 1.151 57.069 56.100 -0.303 0.000 0.952 290 R CB -0.094 30.133 30.300 -0.122 0.000 0.847 290 R HN 0.036 nan 8.270 nan 0.000 0.431 291 R N -0.048 120.234 120.500 -0.363 0.000 2.120 291 R HA -0.083 4.261 4.340 0.006 0.000 0.234 291 R C 0.459 176.243 176.300 -0.859 0.000 1.123 291 R CA 1.520 57.221 56.100 -0.666 0.000 0.975 291 R CB -0.202 29.510 30.300 -0.981 0.000 0.866 291 R HN 0.251 nan 8.270 nan 0.000 0.446 292 F N 0.084 119.925 119.950 -0.181 0.000 2.855 292 F HA 0.427 4.957 4.527 0.006 0.000 0.317 292 F C 0.346 176.021 175.800 -0.208 0.000 1.169 292 F CA -0.577 57.273 58.000 -0.250 0.000 1.299 292 F CB -0.054 38.811 39.000 -0.225 0.000 0.962 292 F HN -0.150 nan 8.300 nan 0.000 0.506 293 S N 1.716 117.309 115.700 -0.178 0.000 2.558 293 S HA 0.216 4.689 4.470 0.006 0.000 0.287 293 S C 0.892 175.310 174.600 -0.302 0.000 1.321 293 S CA 0.010 58.049 58.200 -0.268 0.000 1.048 293 S CB 0.399 63.412 63.200 -0.311 0.000 0.844 293 S HN 0.551 nan 8.310 nan 0.000 0.512 294 L N 2.348 123.409 121.223 -0.269 0.000 3.386 294 L HA 0.583 4.927 4.340 0.006 0.000 0.307 294 L C -0.916 175.794 176.870 -0.266 0.000 1.235 294 L CA -0.588 54.095 54.840 -0.263 0.000 1.056 294 L CB 0.272 42.314 42.059 -0.029 0.000 1.453 294 L HN 0.322 nan 8.230 nan 0.000 0.615 295 V N 1.667 121.408 119.914 -0.288 0.000 2.547 295 V HA 0.868 4.991 4.120 0.006 0.000 0.299 295 V C 0.201 176.103 176.094 -0.319 0.000 1.040 295 V CA -0.016 62.134 62.300 -0.249 0.000 0.913 295 V CB 1.564 33.288 31.823 -0.165 0.000 0.992 295 V HN 0.343 nan 8.190 nan 0.000 0.449 296 A N 3.368 126.013 122.820 -0.292 0.000 2.667 296 A HA 0.660 4.984 4.320 0.006 0.000 0.291 296 A C -0.802 176.676 177.584 -0.176 0.000 1.123 296 A CA -0.627 51.257 52.037 -0.255 0.000 0.832 296 A CB 0.600 19.318 19.000 -0.470 0.000 1.396 296 A HN 0.843 nan 8.150 nan 0.000 0.401 297 D N 1.241 121.586 120.400 -0.091 0.000 2.723 297 D HA 0.858 5.501 4.640 0.006 0.000 0.247 297 D C 0.452 176.760 176.300 0.014 0.000 1.134 297 D CA 0.079 54.017 54.000 -0.104 0.000 1.099 297 D CB 1.328 42.106 40.800 -0.035 0.000 1.287 297 D HN 0.840 nan 8.370 nan 0.000 0.634 298 G N -1.625 107.193 108.800 0.030 0.000 2.772 298 G HA2 0.561 4.524 3.960 0.006 0.000 0.284 298 G HA3 0.561 4.524 3.960 0.006 0.000 0.284 298 G C -0.996 173.918 174.900 0.023 0.000 1.217 298 G CA -0.669 44.435 45.100 0.008 0.000 0.831 298 G HN 0.444 nan 8.290 nan 0.000 0.523 299 R N -1.270 119.234 120.500 0.006 0.000 2.846 299 R HA 0.658 5.001 4.340 0.006 0.000 0.263 299 R C -1.433 174.945 176.300 0.130 0.000 1.080 299 R CA -0.739 55.407 56.100 0.077 0.000 0.961 299 R CB 1.605 31.980 30.300 0.125 0.000 1.231 299 R HN 0.585 nan 8.270 nan 0.000 0.465 300 I N 1.268 121.926 120.570 0.146 0.000 2.608 300 I HA 0.271 4.445 4.170 0.006 0.000 0.295 300 I C -0.782 175.404 176.117 0.114 0.000 1.049 300 I CA -1.064 60.322 61.300 0.143 0.000 1.063 300 I CB 1.511 39.566 38.000 0.092 0.000 1.248 300 I HN 0.221 nan 8.210 nan 0.000 0.424 301 L N 6.370 127.659 121.223 0.109 0.000 2.477 301 L HA 0.102 4.445 4.340 0.006 0.000 0.272 301 L C 1.617 178.469 176.870 -0.029 0.000 1.157 301 L CA 0.510 55.342 54.840 -0.015 0.000 0.889 301 L CB 0.884 42.977 42.059 0.056 0.000 1.158 301 L HN 0.796 nan 8.230 nan 0.000 0.473 302 T N -1.367 113.122 114.554 -0.109 0.000 3.118 302 T HA 0.072 4.425 4.350 0.006 0.000 0.260 302 T C 0.733 175.380 174.700 -0.088 0.000 1.139 302 T CA 0.487 62.531 62.100 -0.094 0.000 1.085 302 T CB 0.065 68.845 68.868 -0.147 0.000 0.934 302 T HN 0.687 nan 8.240 nan 0.000 0.518 303 S N -0.532 115.123 115.700 -0.075 0.000 2.683 303 S HA 0.308 4.781 4.470 0.006 0.000 0.264 303 S C -2.252 172.365 174.600 0.028 0.000 1.066 303 S CA -1.271 56.910 58.200 -0.032 0.000 0.846 303 S CB 0.162 63.324 63.200 -0.064 0.000 1.114 303 S HN 0.107 nan 8.310 nan 0.000 0.476 304 D N 1.000 121.429 120.400 0.048 0.000 2.458 304 D HA 0.503 5.147 4.640 0.006 0.000 0.243 304 D C -0.829 175.588 176.300 0.194 0.000 1.146 304 D CA 1.177 55.230 54.000 0.089 0.000 0.877 304 D CB 0.044 40.877 40.800 0.055 0.000 1.176 304 D HN 0.545 nan 8.370 nan 0.000 0.461 305 Y N 0.699 121.008 120.300 0.014 0.000 2.436 305 Y HA 0.188 4.742 4.550 0.005 0.000 0.327 305 Y C -1.314 174.597 175.900 0.020 0.000 1.138 305 Y CA -1.212 56.896 58.100 0.014 0.000 1.042 305 Y CB 1.465 39.911 38.460 -0.023 0.000 1.302 305 Y HN 0.368 nan 8.280 nan 0.000 0.439 306 E N 6.507 126.442 120.200 -0.441 0.000 2.001 306 E HA 0.253 4.606 4.350 0.006 0.000 0.279 306 E C -1.791 174.379 176.600 -0.716 0.000 1.045 306 E CA -0.397 55.752 56.400 -0.417 0.000 0.833 306 E CB 0.236 29.802 29.700 -0.223 0.000 1.077 306 E HN 0.437 nan 8.360 nan 0.000 0.397 307 F N 5.543 125.076 119.950 -0.695 0.000 2.361 307 F HA 0.240 4.770 4.527 0.005 0.000 0.364 307 F C -0.225 175.475 175.800 -0.166 0.000 1.117 307 F CA -0.553 57.160 58.000 -0.479 0.000 1.071 307 F CB 0.224 39.132 39.000 -0.153 0.000 1.188 307 F HN 0.591 nan 8.300 nan 0.000 0.464 308 H N 4.050 122.766 119.070 -0.589 0.000 2.756 308 H HA -0.176 4.383 4.556 0.006 0.000 0.315 308 H C 1.427 176.589 175.328 -0.277 0.000 1.210 308 H CA 0.910 56.667 56.048 -0.486 0.000 1.150 308 H CB -1.057 28.307 29.762 -0.663 0.000 1.463 308 H HN 1.152 nan 8.280 nan 0.000 0.427 309 G N -0.815 107.885 108.800 -0.168 0.000 2.175 309 G HA2 -0.319 3.645 3.960 0.006 0.000 0.265 309 G HA3 -0.319 3.645 3.960 0.006 0.000 0.265 309 G C 0.287 175.144 174.900 -0.071 0.000 0.979 309 G CA 0.456 45.498 45.100 -0.097 0.000 0.663 309 G HN 0.502 nan 8.290 nan 0.000 0.533 310 V N 1.665 121.512 119.914 -0.111 0.000 2.326 310 V HA 0.358 4.482 4.120 0.006 0.000 0.281 310 V C 0.264 176.262 176.094 -0.161 0.000 1.015 310 V CA -1.108 61.113 62.300 -0.132 0.000 0.823 310 V CB 1.722 33.410 31.823 -0.225 0.000 1.009 310 V HN 0.306 nan 8.190 nan 0.000 0.436 311 Q N 4.814 124.577 119.800 -0.061 0.000 2.244 311 Q HA 0.247 4.590 4.340 0.006 0.000 0.278 311 Q C -0.627 175.415 176.000 0.069 0.000 1.093 311 Q CA 0.461 56.267 55.803 0.005 0.000 0.916 311 Q CB 0.792 29.580 28.738 0.083 0.000 1.159 311 Q HN 0.595 nan 8.270 nan 0.000 0.384 312 L N 2.771 124.011 121.223 0.030 0.000 2.282 312 L HA 0.431 4.774 4.340 0.006 0.000 0.288 312 L C 0.513 177.502 176.870 0.199 0.000 1.033 312 L CA -0.535 54.377 54.840 0.120 0.000 0.807 312 L CB 1.252 43.311 42.059 -0.000 0.000 1.209 312 L HN 0.346 nan 8.230 nan 0.000 0.423 313 K N 3.095 123.649 120.400 0.257 0.000 2.090 313 K HA 0.277 4.601 4.320 0.006 0.000 0.249 313 K C -0.209 176.447 176.600 0.093 0.000 0.995 313 K CA -0.736 55.559 56.287 0.014 0.000 0.914 313 K CB 1.347 33.584 32.500 -0.439 0.000 1.057 313 K HN 0.451 nan 8.250 nan 0.000 0.462 314 K N 0.619 121.040 120.400 0.034 0.000 2.355 314 K HA 0.079 4.402 4.320 0.006 0.000 0.270 314 K C 0.508 177.154 176.600 0.077 0.000 1.003 314 K CA 1.163 57.478 56.287 0.047 0.000 0.957 314 K CB 0.328 32.837 32.500 0.014 0.000 0.939 314 K HN 0.807 nan 8.250 nan 0.000 0.482 315 G N 2.649 111.506 108.800 0.094 0.000 2.253 315 G HA2 -0.227 3.737 3.960 0.006 0.000 0.251 315 G HA3 -0.227 3.737 3.960 0.006 0.000 0.251 315 G C -0.252 174.762 174.900 0.190 0.000 0.998 315 G CA 0.268 45.437 45.100 0.115 0.000 0.621 315 G HN 0.749 nan 8.290 nan 0.000 0.524 316 D N 1.532 122.099 120.400 0.277 0.000 2.414 316 D HA 0.300 4.943 4.640 0.006 0.000 0.242 316 D C 0.749 177.287 176.300 0.397 0.000 1.129 316 D CA 0.533 54.802 54.000 0.449 0.000 0.885 316 D CB 0.577 41.821 40.800 0.739 0.000 1.198 316 D HN 0.497 nan 8.370 nan 0.000 0.437 317 Q N 1.145 121.161 119.800 0.361 0.000 2.241 317 Q HA 0.568 4.911 4.340 0.006 0.000 0.254 317 Q C -0.272 175.920 176.000 0.320 0.000 0.917 317 Q CA -0.443 55.507 55.803 0.245 0.000 0.919 317 Q CB 2.432 31.238 28.738 0.114 0.000 1.237 317 Q HN 0.450 nan 8.270 nan 0.000 0.434 318 I N 3.141 123.857 120.570 0.244 0.000 2.468 318 I HA 0.236 4.409 4.170 0.006 0.000 0.285 318 I C -1.576 174.571 176.117 0.051 0.000 1.039 318 I CA -1.105 60.346 61.300 0.253 0.000 1.074 318 I CB 1.102 39.265 38.000 0.272 0.000 1.228 318 I HN 0.505 nan 8.210 nan 0.000 0.436 319 L N 8.401 129.643 121.223 0.033 0.000 2.360 319 L HA 0.374 4.718 4.340 0.006 0.000 0.276 319 L C -1.046 175.813 176.870 -0.018 0.000 1.121 319 L CA 0.319 55.133 54.840 -0.044 0.000 0.845 319 L CB 0.696 42.727 42.059 -0.048 0.000 1.143 319 L HN 0.546 nan 8.230 nan 0.000 0.452 320 L N 7.812 128.995 121.223 -0.067 0.000 2.435 320 L HA 0.382 4.726 4.340 0.006 0.000 0.253 320 L C -2.162 174.744 176.870 0.059 0.000 1.087 320 L CA -1.757 53.016 54.840 -0.111 0.000 0.950 320 L CB 0.846 42.594 42.059 -0.517 0.000 1.304 320 L HN 0.486 nan 8.230 nan 0.000 0.453 321 P HA 0.014 nan 4.420 nan 0.000 0.258 321 P C 0.269 177.546 177.300 -0.038 0.000 1.214 321 P CA 0.153 63.243 63.100 -0.016 0.000 0.872 321 P CB 0.710 32.437 31.700 0.044 0.000 0.890 322 Q N 2.606 122.380 119.800 -0.043 0.000 2.181 322 Q HA -0.191 4.152 4.340 0.006 0.000 0.205 322 Q C 1.893 177.809 176.000 -0.140 0.000 0.980 322 Q CA 1.552 57.321 55.803 -0.057 0.000 0.862 322 Q CB -0.505 28.169 28.738 -0.108 0.000 0.905 322 Q HN 0.523 nan 8.270 nan 0.000 0.429 323 M N -0.394 119.058 119.600 -0.247 0.000 2.108 323 M HA -0.198 4.285 4.480 0.006 0.000 0.261 323 M C 1.091 177.263 176.300 -0.212 0.000 1.066 323 M CA 1.454 56.572 55.300 -0.303 0.000 1.107 323 M CB 0.039 32.332 32.600 -0.511 0.000 1.356 323 M HN 0.281 nan 8.290 nan 0.000 0.406 324 L N 0.203 121.333 121.223 -0.155 0.000 2.141 324 L HA -0.116 4.227 4.340 0.006 0.000 0.209 324 L C 2.467 179.288 176.870 -0.081 0.000 1.094 324 L CA 1.334 56.118 54.840 -0.094 0.000 0.763 324 L CB -1.036 40.993 42.059 -0.051 0.000 0.908 324 L HN 0.281 nan 8.230 nan 0.000 0.437 325 S N -0.087 115.572 115.700 -0.069 0.000 2.377 325 S HA -0.220 4.253 4.470 0.006 0.000 0.224 325 S C 2.005 176.574 174.600 -0.051 0.000 1.042 325 S CA 1.583 59.749 58.200 -0.057 0.000 1.086 325 S CB -1.096 62.077 63.200 -0.045 0.000 0.995 325 S HN 0.576 nan 8.310 nan 0.000 0.428 326 G N 0.603 109.380 108.800 -0.039 0.000 2.559 326 G HA2 -0.012 3.952 3.960 0.006 0.000 0.216 326 G HA3 -0.012 3.952 3.960 0.006 0.000 0.216 326 G C 1.042 175.900 174.900 -0.071 0.000 1.126 326 G CA 0.293 45.378 45.100 -0.025 0.000 0.778 326 G HN 0.454 nan 8.290 nan 0.000 0.543 327 L N 0.113 121.281 121.223 -0.093 0.000 2.607 327 L HA 0.182 4.526 4.340 0.006 0.000 0.228 327 L C 0.452 177.278 176.870 -0.074 0.000 1.123 327 L CA -0.305 54.474 54.840 -0.101 0.000 0.890 327 L CB 0.170 42.160 42.059 -0.115 0.000 1.103 327 L HN 0.023 nan 8.230 nan 0.000 0.468 328 D N 1.572 121.934 120.400 -0.064 0.000 2.358 328 D HA -0.077 4.566 4.640 0.006 0.000 0.258 328 D C 1.063 177.336 176.300 -0.046 0.000 1.223 328 D CA 0.338 54.304 54.000 -0.056 0.000 0.886 328 D CB 1.202 41.968 40.800 -0.057 0.000 1.120 328 D HN 0.164 nan 8.370 nan 0.000 0.482 329 E N 3.095 123.270 120.200 -0.041 0.000 2.331 329 E HA -0.205 4.148 4.350 0.006 0.000 0.199 329 E C 1.320 177.903 176.600 -0.028 0.000 1.008 329 E CA 0.865 57.246 56.400 -0.032 0.000 0.843 329 E CB 0.345 30.028 29.700 -0.028 0.000 0.761 329 E HN 0.439 nan 8.360 nan 0.000 0.507 330 R N -0.302 120.178 120.500 -0.032 0.000 2.161 330 R HA 0.001 4.345 4.340 0.006 0.000 0.213 330 R C 1.936 178.220 176.300 -0.027 0.000 1.055 330 R CA 0.818 56.900 56.100 -0.029 0.000 0.996 330 R CB 0.104 30.382 30.300 -0.036 0.000 0.901 330 R HN 0.182 nan 8.270 nan 0.000 0.456 331 E N 0.020 120.201 120.200 -0.030 0.000 2.166 331 E HA 0.075 4.428 4.350 0.006 0.000 0.192 331 E C -0.099 176.490 176.600 -0.018 0.000 0.967 331 E CA 0.427 56.811 56.400 -0.027 0.000 0.840 331 E CB 0.440 30.120 29.700 -0.034 0.000 0.795 331 E HN 0.199 nan 8.360 nan 0.000 0.470 332 N N 0.153 118.842 118.700 -0.019 0.000 2.371 332 N HA 0.286 5.030 4.740 0.006 0.000 0.291 332 N C -1.195 174.309 175.510 -0.010 0.000 1.053 332 N CA -0.215 52.829 53.050 -0.011 0.000 0.870 332 N CB 2.046 40.525 38.487 -0.013 0.000 1.503 332 N HN -0.035 nan 8.380 nan 0.000 0.485 333 A N 0.638 123.457 122.820 -0.002 0.000 2.477 333 A HA 0.257 4.580 4.320 0.006 0.000 0.246 333 A C 0.719 178.305 177.584 0.004 0.000 1.078 333 A CA -0.026 52.010 52.037 -0.003 0.000 0.770 333 A CB -0.300 18.699 19.000 -0.001 0.000 1.011 333 A HN 0.962 nan 8.150 nan 0.000 0.494 334 C N 2.587 121.885 119.300 -0.004 0.000 3.896 334 C HA -0.104 4.359 4.460 0.006 0.000 0.300 334 C C -0.197 174.805 174.990 0.020 0.000 1.322 334 C CA -0.090 58.931 59.018 0.005 0.000 2.130 334 C CB -2.392 25.346 27.740 -0.004 0.000 1.363 334 C HN 0.896 nan 8.230 nan 0.000 0.642 335 P HA -0.203 nan 4.420 nan 0.000 0.216 335 P C 1.347 178.594 177.300 -0.087 0.000 1.150 335 P CA 1.744 64.814 63.100 -0.050 0.000 0.843 335 P CB -0.018 31.647 31.700 -0.058 0.000 0.787 336 M N -1.786 117.778 119.600 -0.060 0.000 2.659 336 M HA 0.021 4.504 4.480 0.006 0.000 0.243 336 M C 1.194 177.453 176.300 -0.069 0.000 1.111 336 M CA 0.323 55.568 55.300 -0.092 0.000 1.070 336 M CB -1.813 30.760 32.600 -0.044 0.000 1.525 336 M HN 0.103 nan 8.290 nan 0.000 0.517 337 H N 0.615 119.613 119.070 -0.120 0.000 2.489 337 H HA 0.343 4.902 4.556 0.005 0.000 0.322 337 H C -1.110 174.129 175.328 -0.149 0.000 1.091 337 H CA -0.424 55.569 56.048 -0.093 0.000 1.291 337 H CB 1.686 31.425 29.762 -0.038 0.000 1.436 337 H HN -0.187 nan 8.280 nan 0.000 0.480 338 V N 6.130 125.593 119.914 -0.750 0.000 2.368 338 V HA 0.028 4.152 4.120 0.006 0.000 0.266 338 V C 0.169 175.880 176.094 -0.639 0.000 1.045 338 V CA -0.163 61.723 62.300 -0.690 0.000 0.899 338 V CB 0.892 32.151 31.823 -0.940 0.000 1.006 338 V HN 0.695 nan 8.190 nan 0.000 0.470 339 D N 4.483 124.688 120.400 -0.325 0.000 2.469 339 D HA 0.313 4.957 4.640 0.006 0.000 0.251 339 D C 0.455 176.803 176.300 0.081 0.000 1.173 339 D CA -0.552 53.384 54.000 -0.107 0.000 0.882 339 D CB 1.170 42.014 40.800 0.074 0.000 1.129 339 D HN 0.255 nan 8.370 nan 0.000 0.549 340 F N 1.303 121.315 119.950 0.103 0.000 2.546 340 F HA -0.014 4.515 4.527 0.004 0.000 0.298 340 F C 2.140 177.982 175.800 0.071 0.000 1.120 340 F CA 0.369 58.426 58.000 0.094 0.000 1.456 340 F CB -0.341 38.732 39.000 0.121 0.000 1.088 340 F HN 0.254 nan 8.300 nan 0.000 0.572 341 S N -1.033 114.803 115.700 0.227 0.000 2.554 341 S HA 0.091 4.564 4.470 0.006 0.000 0.226 341 S C 0.831 175.500 174.600 0.115 0.000 0.980 341 S CA -0.553 57.736 58.200 0.149 0.000 0.939 341 S CB -0.139 63.130 63.200 0.115 0.000 0.832 341 S HN 0.169 nan 8.310 nan 0.000 0.486 342 R N 1.718 122.290 120.500 0.121 0.000 2.486 342 R HA -0.049 4.294 4.340 0.006 0.000 0.303 342 R C 0.893 177.240 176.300 0.078 0.000 0.958 342 R CA 0.317 56.472 56.100 0.091 0.000 1.077 342 R CB 0.295 30.646 30.300 0.086 0.000 0.921 342 R HN 0.172 nan 8.270 nan 0.000 0.406 343 Q N 2.938 122.775 119.800 0.061 0.000 2.020 343 Q HA -0.136 4.208 4.340 0.006 0.000 0.202 343 Q C -0.123 175.904 176.000 0.045 0.000 0.982 343 Q CA 1.845 57.678 55.803 0.050 0.000 0.838 343 Q CB 0.178 28.939 28.738 0.039 0.000 0.899 343 Q HN 0.389 nan 8.270 nan 0.000 0.423 344 K N -0.172 120.253 120.400 0.040 0.000 2.530 344 K HA 0.321 4.644 4.320 0.006 0.000 0.230 344 K C -1.463 175.159 176.600 0.037 0.000 1.002 344 K CA -0.128 56.179 56.287 0.033 0.000 1.014 344 K CB 1.834 34.346 32.500 0.020 0.000 1.286 344 K HN -0.188 nan 8.250 nan 0.000 0.480 345 V N 2.065 122.012 119.914 0.054 0.000 2.302 345 V HA 0.074 4.197 4.120 0.006 0.000 0.244 345 V C 0.294 176.426 176.094 0.064 0.000 1.160 345 V CA -0.286 62.063 62.300 0.081 0.000 1.127 345 V CB 0.205 32.106 31.823 0.129 0.000 1.253 345 V HN 0.644 nan 8.190 nan 0.000 0.496 346 S N 4.691 120.408 115.700 0.029 0.000 2.513 346 S HA 0.610 5.083 4.470 0.006 0.000 0.276 346 S C -0.415 174.202 174.600 0.028 0.000 1.254 346 S CA -0.309 57.876 58.200 -0.025 0.000 1.053 346 S CB 0.133 63.318 63.200 -0.024 0.000 0.958 346 S HN 1.105 nan 8.310 nan 0.000 0.491 347 H N -0.074 118.976 119.070 -0.033 0.000 2.935 347 H HA 0.435 4.994 4.556 0.006 0.000 0.297 347 H C -0.620 174.682 175.328 -0.044 0.000 1.423 347 H CA -0.358 55.653 56.048 -0.063 0.000 1.161 347 H CB 0.522 30.229 29.762 -0.092 0.000 1.841 347 H HN 0.320 nan 8.280 nan 0.000 0.506 348 T N -2.184 112.471 114.554 0.167 0.000 3.487 348 T HA 0.186 4.539 4.350 0.006 0.000 0.287 348 T C 0.457 175.214 174.700 0.095 0.000 1.004 348 T CA 0.136 62.305 62.100 0.114 0.000 0.977 348 T CB -0.347 68.533 68.868 0.020 0.000 1.180 348 T HN 0.615 nan 8.240 nan 0.000 0.490 349 T N 1.332 115.988 114.554 0.169 0.000 2.759 349 T HA 0.022 4.375 4.350 0.006 0.000 0.269 349 T C 0.437 174.925 174.700 -0.352 0.000 1.042 349 T CA 1.326 63.249 62.100 -0.295 0.000 1.140 349 T CB -0.381 68.029 68.868 -0.763 0.000 0.864 349 T HN 0.503 nan 8.240 nan 0.000 0.455 350 F N 1.157 121.102 119.950 -0.008 0.000 2.660 350 F HA 0.474 5.004 4.527 0.005 0.000 0.297 350 F C 1.535 177.292 175.800 -0.073 0.000 1.132 350 F CA -0.217 57.747 58.000 -0.060 0.000 1.372 350 F CB -0.398 38.570 39.000 -0.054 0.000 1.003 350 F HN 0.290 nan 8.300 nan 0.000 0.524 351 G N 0.020 108.838 108.800 0.031 0.000 2.660 351 G HA2 -0.064 3.900 3.960 0.006 0.000 0.247 351 G HA3 -0.064 3.900 3.960 0.006 0.000 0.247 351 G C -1.533 173.351 174.900 -0.027 0.000 1.328 351 G CA -0.780 44.255 45.100 -0.110 0.000 0.884 351 G HN 0.500 nan 8.290 nan 0.000 0.531 352 H N -0.971 117.935 119.070 -0.273 0.000 3.079 352 H HA 0.691 5.250 4.556 0.005 0.000 0.356 352 H C 0.491 175.804 175.328 -0.024 0.000 1.221 352 H CA 1.795 57.783 56.048 -0.100 0.000 1.185 352 H CB 1.407 31.163 29.762 -0.011 0.000 1.882 352 H HN 2.668 nan 8.280 nan 0.000 0.543 353 G N 0.990 109.568 108.800 -0.370 0.000 2.587 353 G HA2 -0.216 3.747 3.960 0.006 0.000 0.212 353 G HA3 -0.216 3.747 3.960 0.006 0.000 0.212 353 G C 0.996 175.860 174.900 -0.061 0.000 1.327 353 G CA 0.365 45.400 45.100 -0.108 0.000 0.898 353 G HN 1.363 nan 8.290 nan 0.000 0.551 354 S N -1.014 114.675 115.700 -0.019 0.000 2.507 354 S HA -0.039 4.434 4.470 0.006 0.000 0.235 354 S C 1.268 175.725 174.600 -0.238 0.000 0.988 354 S CA 1.780 59.894 58.200 -0.143 0.000 0.944 354 S CB -0.243 62.815 63.200 -0.238 0.000 0.762 354 S HN 0.736 nan 8.310 nan 0.000 0.526 355 H N 0.621 119.679 119.070 -0.021 0.000 2.519 355 H HA 0.385 4.944 4.556 0.005 0.000 0.289 355 H C 0.239 175.543 175.328 -0.040 0.000 1.040 355 H CA -0.398 55.640 56.048 -0.017 0.000 1.165 355 H CB -0.084 29.679 29.762 0.002 0.000 1.462 355 H HN 0.374 nan 8.280 nan 0.000 0.555 356 L N 1.344 122.573 121.223 0.010 0.000 2.628 356 L HA -0.138 4.205 4.340 0.006 0.000 0.292 356 L C 0.905 177.771 176.870 -0.007 0.000 1.250 356 L CA 0.084 54.918 54.840 -0.010 0.000 0.892 356 L CB 0.314 42.347 42.059 -0.043 0.000 1.138 356 L HN 0.361 nan 8.230 nan 0.000 0.502 357 C N 5.197 124.500 119.300 0.005 0.000 2.437 357 C HA -0.053 4.410 4.460 0.006 0.000 0.399 357 C C 1.746 176.661 174.990 -0.126 0.000 1.478 357 C CA -0.209 58.795 59.018 -0.023 0.000 1.538 357 C CB -0.816 26.948 27.740 0.041 0.000 2.506 357 C HN 0.778 nan 8.230 nan 0.000 0.603 358 L N 4.862 126.042 121.223 -0.071 0.000 2.446 358 L HA 0.194 4.538 4.340 0.006 0.000 0.219 358 L C 2.271 179.077 176.870 -0.106 0.000 1.116 358 L CA 1.112 55.909 54.840 -0.071 0.000 0.844 358 L CB -0.278 41.781 42.059 -0.000 0.000 0.970 358 L HN 0.968 nan 8.230 nan 0.000 0.457 359 G N -0.681 108.043 108.800 -0.127 0.000 3.337 359 G HA2 -0.001 3.963 3.960 0.006 0.000 0.246 359 G HA3 -0.001 3.963 3.960 0.006 0.000 0.246 359 G C 1.249 175.999 174.900 -0.249 0.000 1.131 359 G CA -0.188 44.843 45.100 -0.116 0.000 0.773 359 G HN 0.462 nan 8.290 nan 0.000 0.544 360 Q N -0.337 119.123 119.800 -0.567 0.000 2.224 360 Q HA -0.140 4.203 4.340 0.006 0.000 0.203 360 Q C 1.651 177.262 176.000 -0.649 0.000 0.970 360 Q CA 1.033 56.219 55.803 -1.028 0.000 0.865 360 Q CB -0.426 27.235 28.738 -1.796 0.000 0.922 360 Q HN 0.444 nan 8.270 nan 0.000 0.445 361 H N 0.550 119.472 119.070 -0.247 0.000 2.363 361 H HA -0.038 4.521 4.556 0.005 0.000 0.301 361 H C 2.129 177.420 175.328 -0.062 0.000 1.074 361 H CA 1.291 57.261 56.048 -0.129 0.000 1.354 361 H CB -0.106 29.601 29.762 -0.091 0.000 1.397 361 H HN 0.263 nan 8.280 nan 0.000 0.516 362 L N 1.149 122.398 121.223 0.043 0.000 2.093 362 L HA 0.016 4.359 4.340 0.006 0.000 0.208 362 L C 2.495 179.393 176.870 0.046 0.000 1.085 362 L CA 1.650 56.517 54.840 0.044 0.000 0.755 362 L CB -0.809 41.270 42.059 0.035 0.000 0.904 362 L HN 0.153 nan 8.230 nan 0.000 0.435 363 A N -0.137 122.694 122.820 0.018 0.000 1.858 363 A HA -0.220 4.103 4.320 0.006 0.000 0.216 363 A C 2.435 180.103 177.584 0.141 0.000 1.190 363 A CA 1.871 53.963 52.037 0.092 0.000 0.617 363 A CB -0.599 18.491 19.000 0.151 0.000 0.827 363 A HN 0.490 nan 8.150 nan 0.000 0.443 364 R N -1.249 119.310 120.500 0.099 0.000 2.091 364 R HA -0.156 4.188 4.340 0.006 0.000 0.238 364 R C 2.456 178.846 176.300 0.150 0.000 1.136 364 R CA 1.615 57.796 56.100 0.136 0.000 0.959 364 R CB -0.298 30.060 30.300 0.096 0.000 0.856 364 R HN 0.453 nan 8.270 nan 0.000 0.437 365 R N 1.634 122.213 120.500 0.132 0.000 2.081 365 R HA -0.127 4.216 4.340 0.006 0.000 0.235 365 R C 1.689 178.119 176.300 0.216 0.000 1.131 365 R CA 1.763 57.950 56.100 0.147 0.000 0.960 365 R CB -0.220 30.150 30.300 0.118 0.000 0.856 365 R HN 0.302 nan 8.270 nan 0.000 0.436 366 E N -0.358 119.985 120.200 0.237 0.000 2.106 366 E HA -0.148 4.205 4.350 0.006 0.000 0.192 366 E C 2.011 178.892 176.600 0.468 0.000 0.984 366 E CA 1.466 58.109 56.400 0.405 0.000 0.806 366 E CB -0.142 29.702 29.700 0.240 0.000 0.750 366 E HN 0.388 nan 8.360 nan 0.000 0.458 367 I N 0.909 121.685 120.570 0.343 0.000 2.163 367 I HA -0.251 3.922 4.170 0.006 0.000 0.240 367 I C 2.390 178.652 176.117 0.242 0.000 1.081 367 I CA 1.018 62.517 61.300 0.333 0.000 1.353 367 I CB -0.198 38.012 38.000 0.350 0.000 1.054 367 I HN 0.065 nan 8.210 nan 0.000 0.407 368 I N 0.141 120.830 120.570 0.197 0.000 2.226 368 I HA -0.261 3.913 4.170 0.006 0.000 0.245 368 I C 2.519 178.713 176.117 0.129 0.000 1.100 368 I CA 1.202 62.584 61.300 0.137 0.000 1.374 368 I CB -0.320 37.748 38.000 0.114 0.000 1.057 368 I HN 0.042 nan 8.210 nan 0.000 0.413 369 V N 0.374 120.388 119.914 0.168 0.000 2.343 369 V HA -0.272 3.851 4.120 0.006 0.000 0.247 369 V C 2.488 178.640 176.094 0.097 0.000 1.051 369 V CA 2.394 64.781 62.300 0.145 0.000 1.036 369 V CB -0.856 31.096 31.823 0.215 0.000 0.654 369 V HN 0.464 nan 8.190 nan 0.000 0.451 370 T N 0.523 115.150 114.554 0.121 0.000 2.708 370 T HA -0.136 4.217 4.350 0.006 0.000 0.266 370 T C 1.878 176.601 174.700 0.039 0.000 1.037 370 T CA 1.622 63.748 62.100 0.045 0.000 1.146 370 T CB -0.294 68.658 68.868 0.140 0.000 0.865 370 T HN 0.295 nan 8.240 nan 0.000 0.435 371 L N 0.575 121.835 121.223 0.061 0.000 1.994 371 L HA -0.127 4.216 4.340 0.006 0.000 0.208 371 L C 2.671 179.582 176.870 0.069 0.000 1.071 371 L CA 1.347 56.217 54.840 0.049 0.000 0.745 371 L CB -0.525 41.562 42.059 0.046 0.000 0.892 371 L HN 0.164 nan 8.230 nan 0.000 0.431 372 K N 0.321 120.756 120.400 0.058 0.000 2.026 372 K HA -0.176 4.147 4.320 0.006 0.000 0.208 372 K C 2.000 178.620 176.600 0.033 0.000 1.048 372 K CA 1.464 57.778 56.287 0.046 0.000 0.929 372 K CB -0.083 32.442 32.500 0.042 0.000 0.713 372 K HN 0.136 nan 8.250 nan 0.000 0.439 373 E N -0.564 119.652 120.200 0.026 0.000 2.216 373 E HA -0.147 4.206 4.350 0.006 0.000 0.192 373 E C 1.735 178.301 176.600 -0.057 0.000 0.988 373 E CA 0.536 56.927 56.400 -0.016 0.000 0.834 373 E CB -0.371 29.317 29.700 -0.020 0.000 0.772 373 E HN 0.481 nan 8.360 nan 0.000 0.479 374 W N 1.371 122.547 121.300 -0.206 0.000 2.408 374 W HA -0.054 4.610 4.660 0.006 0.000 0.311 374 W C 1.710 178.090 176.519 -0.233 0.000 1.190 374 W CA 0.801 57.963 57.345 -0.305 0.000 1.321 374 W CB -0.387 28.815 29.460 -0.430 0.000 1.143 374 W HN 0.005 nan 8.180 nan 0.000 0.501 375 L N 0.560 121.887 121.223 0.173 0.000 2.265 375 L HA -0.208 4.136 4.340 0.006 0.000 0.215 375 L C 2.327 179.204 176.870 0.011 0.000 1.117 375 L CA 1.494 56.422 54.840 0.145 0.000 0.782 375 L CB -1.057 41.096 42.059 0.157 0.000 0.914 375 L HN -0.125 nan 8.230 nan 0.000 0.441 376 T N -0.707 113.824 114.554 -0.038 0.000 2.857 376 T HA -0.102 4.251 4.350 0.006 0.000 0.266 376 T C 2.026 176.657 174.700 -0.116 0.000 1.048 376 T CA 1.222 63.287 62.100 -0.059 0.000 1.139 376 T CB 0.018 68.855 68.868 -0.051 0.000 0.874 376 T HN 0.355 nan 8.240 nan 0.000 0.455 377 R N -0.204 120.164 120.500 -0.221 0.000 2.195 377 R HA 0.359 4.702 4.340 0.006 0.000 0.197 377 R C 0.428 176.497 176.300 -0.385 0.000 0.990 377 R CA 0.507 56.433 56.100 -0.288 0.000 1.048 377 R CB 0.538 30.625 30.300 -0.355 0.000 0.997 377 R HN 0.286 nan 8.270 nan 0.000 0.502 378 I N 2.703 122.942 120.570 -0.552 0.000 2.833 378 I HA 0.182 4.355 4.170 0.006 0.000 0.286 378 I C -1.900 174.138 176.117 -0.131 0.000 1.287 378 I CA -1.662 59.281 61.300 -0.596 0.000 1.046 378 I CB 1.921 39.105 38.000 -1.359 0.000 1.612 378 I HN -0.118 nan 8.210 nan 0.000 0.585 379 P HA -0.109 nan 4.420 nan 0.000 0.218 379 P C 0.185 177.604 177.300 0.200 0.000 1.149 379 P CA 1.251 64.427 63.100 0.128 0.000 0.817 379 P CB 0.331 32.060 31.700 0.048 0.000 0.785 380 D N -0.522 119.988 120.400 0.183 0.000 2.391 380 D HA 0.479 5.122 4.640 0.006 0.000 0.245 380 D C -0.913 175.587 176.300 0.333 0.000 1.069 380 D CA -0.694 53.387 54.000 0.136 0.000 0.831 380 D CB 0.818 41.669 40.800 0.086 0.000 1.204 380 D HN -0.093 nan 8.370 nan 0.000 0.503 381 F N 0.397 120.419 119.950 0.120 0.000 2.693 381 F HA 0.785 5.314 4.527 0.004 0.000 0.309 381 F C -1.115 174.761 175.800 0.127 0.000 1.129 381 F CA -0.937 57.196 58.000 0.221 0.000 0.948 381 F CB 1.025 40.180 39.000 0.258 0.000 1.315 381 F HN 0.153 nan 8.300 nan 0.000 0.447 382 S N 0.950 116.813 115.700 0.272 0.000 2.671 382 S HA 0.661 5.134 4.470 0.006 0.000 0.277 382 S C -1.217 173.477 174.600 0.157 0.000 1.165 382 S CA -0.823 57.432 58.200 0.093 0.000 0.822 382 S CB 1.808 65.035 63.200 0.045 0.000 1.150 382 S HN 0.602 nan 8.310 nan 0.000 0.479 383 I N 2.025 122.639 120.570 0.073 0.000 2.575 383 I HA 0.255 4.428 4.170 0.006 0.000 0.285 383 I C 0.993 177.151 176.117 0.069 0.000 1.085 383 I CA -0.385 60.959 61.300 0.072 0.000 1.403 383 I CB 0.255 38.275 38.000 0.033 0.000 1.409 383 I HN 0.826 nan 8.210 nan 0.000 0.557 384 A N 9.569 132.432 122.820 0.071 0.000 2.567 384 A HA 0.214 4.538 4.320 0.006 0.000 0.240 384 A C -1.899 175.703 177.584 0.031 0.000 1.053 384 A CA -0.763 51.302 52.037 0.046 0.000 0.755 384 A CB -0.926 18.097 19.000 0.039 0.000 0.978 384 A HN 0.547 nan 8.150 nan 0.000 0.507 385 P HA 0.047 nan 4.420 nan 0.000 0.261 385 P C 0.962 178.269 177.300 0.013 0.000 1.173 385 P CA 1.607 64.715 63.100 0.014 0.000 0.760 385 P CB 0.445 32.150 31.700 0.008 0.000 0.783 386 G N 1.832 110.639 108.800 0.012 0.000 2.184 386 G HA2 -0.208 3.755 3.960 0.006 0.000 0.264 386 G HA3 -0.208 3.755 3.960 0.006 0.000 0.264 386 G C 0.388 175.296 174.900 0.014 0.000 0.975 386 G CA 0.158 45.265 45.100 0.011 0.000 0.642 386 G HN 0.918 nan 8.290 nan 0.000 0.536 387 A N 0.098 122.930 122.820 0.019 0.000 2.401 387 A HA 0.660 4.984 4.320 0.006 0.000 0.259 387 A C 0.348 177.944 177.584 0.021 0.000 1.103 387 A CA 0.122 52.173 52.037 0.023 0.000 0.789 387 A CB 0.439 19.458 19.000 0.031 0.000 1.035 387 A HN 0.328 nan 8.150 nan 0.000 0.491 388 Q N 2.465 122.277 119.800 0.020 0.000 2.381 388 Q HA 0.283 4.627 4.340 0.006 0.000 0.263 388 Q C -0.703 175.308 176.000 0.018 0.000 1.030 388 Q CA -0.557 55.255 55.803 0.014 0.000 0.772 388 Q CB 1.435 30.179 28.738 0.011 0.000 1.232 388 Q HN 0.623 nan 8.270 nan 0.000 0.476 389 I N 2.846 123.427 120.570 0.019 0.000 2.533 389 I HA 0.010 4.184 4.170 0.006 0.000 0.284 389 I C 0.348 176.469 176.117 0.007 0.000 1.109 389 I CA 0.144 61.467 61.300 0.038 0.000 1.412 389 I CB 0.067 38.109 38.000 0.071 0.000 1.396 389 I HN 0.414 nan 8.210 nan 0.000 0.543 390 Q N 5.801 125.640 119.800 0.065 0.000 2.316 390 Q HA 0.449 4.793 4.340 0.006 0.000 0.264 390 Q C -0.590 175.546 176.000 0.227 0.000 0.987 390 Q CA -0.386 55.460 55.803 0.071 0.000 0.852 390 Q CB 1.998 30.775 28.738 0.066 0.000 1.287 390 Q HN 0.538 nan 8.270 nan 0.000 0.448 391 H N 0.741 119.878 119.070 0.113 0.000 2.585 391 H HA 0.611 5.170 4.556 0.005 0.000 0.338 391 H C -0.483 174.930 175.328 0.142 0.000 1.295 391 H CA -1.223 54.917 56.048 0.152 0.000 1.356 391 H CB 1.371 31.298 29.762 0.275 0.000 1.736 391 H HN 0.466 nan 8.280 nan 0.000 0.629 392 K N 0.070 120.655 120.400 0.308 0.000 2.523 392 K HA 0.492 4.816 4.320 0.006 0.000 0.257 392 K C -1.314 175.442 176.600 0.259 0.000 0.932 392 K CA -0.859 55.563 56.287 0.225 0.000 0.812 392 K CB 2.554 35.146 32.500 0.152 0.000 1.326 392 K HN 0.377 nan 8.250 nan 0.000 0.433 393 S N 0.484 116.336 115.700 0.254 0.000 2.621 393 S HA 0.929 5.402 4.470 0.006 0.000 0.302 393 S C -0.306 174.438 174.600 0.239 0.000 1.093 393 S CA 0.333 58.713 58.200 0.301 0.000 1.017 393 S CB 1.456 64.889 63.200 0.388 0.000 1.077 393 S HN 1.022 nan 8.310 nan 0.000 0.517 394 G N 2.128 111.033 108.800 0.176 0.000 2.360 394 G HA2 0.185 4.148 3.960 0.006 0.000 0.276 394 G HA3 0.185 4.148 3.960 0.006 0.000 0.276 394 G C 0.142 174.992 174.900 -0.084 0.000 1.256 394 G CA -0.308 44.809 45.100 0.029 0.000 0.890 394 G HN 0.541 nan 8.290 nan 0.000 0.486 395 I N -0.001 120.514 120.570 -0.091 0.000 2.264 395 I HA 0.018 4.192 4.170 0.006 0.000 0.248 395 I C 0.915 176.944 176.117 -0.147 0.000 1.111 395 I CA 1.515 62.675 61.300 -0.232 0.000 1.382 395 I CB -0.779 36.993 38.000 -0.381 0.000 1.060 395 I HN 0.073 nan 8.210 nan 0.000 0.418 396 V N 0.676 120.566 119.914 -0.041 0.000 2.525 396 V HA 0.276 4.400 4.120 0.006 0.000 0.299 396 V C 0.126 176.250 176.094 0.049 0.000 1.034 396 V CA -0.626 61.666 62.300 -0.013 0.000 0.863 396 V CB 1.832 33.672 31.823 0.028 0.000 0.999 396 V HN 0.075 nan 8.190 nan 0.000 0.423 397 S N 2.505 118.241 115.700 0.060 0.000 2.617 397 S HA 0.831 5.304 4.470 0.006 0.000 0.269 397 S C 0.475 175.253 174.600 0.297 0.000 1.292 397 S CA 0.150 58.461 58.200 0.185 0.000 1.010 397 S CB 1.620 64.909 63.200 0.149 0.000 0.944 397 S HN 1.150 nan 8.310 nan 0.000 0.536 398 G N -0.335 108.598 108.800 0.222 0.000 2.721 398 G HA2 0.576 4.539 3.960 0.006 0.000 0.296 398 G HA3 0.576 4.539 3.960 0.006 0.000 0.296 398 G C -1.811 172.896 174.900 -0.322 0.000 1.383 398 G CA -0.522 44.501 45.100 -0.128 0.000 0.788 398 G HN 0.611 nan 8.290 nan 0.000 0.500 399 V N 1.050 120.674 119.914 -0.483 0.000 2.384 399 V HA 0.252 4.375 4.120 0.006 0.000 0.287 399 V C 1.035 177.076 176.094 -0.089 0.000 1.020 399 V CA -0.402 61.718 62.300 -0.299 0.000 0.850 399 V CB 1.275 32.834 31.823 -0.440 0.000 0.987 399 V HN 0.885 nan 8.190 nan 0.000 0.436 400 Q N 3.121 122.935 119.800 0.023 0.000 2.084 400 Q HA 0.061 4.405 4.340 0.006 0.000 0.202 400 Q C 0.675 176.691 176.000 0.026 0.000 0.978 400 Q CA 1.632 57.456 55.803 0.034 0.000 0.844 400 Q CB 0.226 29.002 28.738 0.063 0.000 0.898 400 Q HN 0.888 nan 8.270 nan 0.000 0.426 401 A N 0.077 122.919 122.820 0.037 0.000 2.594 401 A HA 0.526 4.850 4.320 0.006 0.000 0.296 401 A C -1.913 175.706 177.584 0.058 0.000 1.061 401 A CA -0.638 51.426 52.037 0.045 0.000 0.689 401 A CB 1.504 20.532 19.000 0.047 0.000 1.280 401 A HN 0.101 nan 8.150 nan 0.000 0.406 402 L N 3.100 124.372 121.223 0.082 0.000 2.481 402 L HA 0.481 4.824 4.340 0.006 0.000 0.255 402 L C -2.611 174.335 176.870 0.126 0.000 1.192 402 L CA -1.536 53.359 54.840 0.091 0.000 0.924 402 L CB 1.651 43.763 42.059 0.089 0.000 1.179 402 L HN 0.453 nan 8.230 nan 0.000 0.491 403 P HA 0.220 nan 4.420 nan 0.000 0.276 403 P C -0.917 176.463 177.300 0.133 0.000 1.253 403 P CA 0.067 63.234 63.100 0.111 0.000 0.766 403 P CB 1.015 32.757 31.700 0.071 0.000 0.845 404 L N 4.042 125.386 121.223 0.201 0.000 2.330 404 L HA 0.709 5.052 4.340 0.006 0.000 0.271 404 L C 0.517 177.544 176.870 0.262 0.000 1.013 404 L CA -1.187 53.831 54.840 0.296 0.000 0.816 404 L CB 2.154 44.472 42.059 0.432 0.000 1.287 404 L HN 0.227 nan 8.230 nan 0.000 0.435 405 V N -1.267 118.828 119.914 0.303 0.000 3.078 405 V HA 0.826 4.949 4.120 0.006 0.000 0.311 405 V C -1.648 174.669 176.094 0.372 0.000 1.138 405 V CA -0.615 61.736 62.300 0.086 0.000 1.007 405 V CB 1.819 33.641 31.823 -0.001 0.000 1.045 405 V HN 0.987 nan 8.190 nan 0.000 0.432 406 W N 0.457 121.830 121.300 0.123 0.000 3.057 406 W HA 0.700 5.360 4.660 0.000 0.000 0.328 406 W C -1.821 174.740 176.519 0.069 0.000 1.232 406 W CA -0.640 56.777 57.345 0.120 0.000 1.187 406 W CB 0.819 30.388 29.460 0.182 0.000 1.417 406 W HN 0.688 nan 8.180 nan 0.000 0.569 407 D N 2.184 122.759 120.400 0.292 0.000 2.339 407 D HA 0.331 4.974 4.640 0.006 0.000 0.241 407 D C -1.463 174.992 176.300 0.258 0.000 1.183 407 D CA -2.337 51.760 54.000 0.162 0.000 0.859 407 D CB 1.879 42.751 40.800 0.120 0.000 1.067 407 D HN 0.075 nan 8.370 nan 0.000 0.484 408 P HA -0.131 nan 4.420 nan 0.000 0.218 408 P C 0.876 178.258 177.300 0.136 0.000 1.146 408 P CA 1.210 64.433 63.100 0.205 0.000 0.813 408 P CB 0.224 31.980 31.700 0.093 0.000 0.778 409 A N -0.659 122.219 122.820 0.096 0.000 2.121 409 A HA -0.124 4.199 4.320 0.006 0.000 0.218 409 A C 1.978 179.601 177.584 0.064 0.000 1.154 409 A CA 1.971 54.047 52.037 0.064 0.000 0.679 409 A CB -1.591 17.437 19.000 0.047 0.000 0.795 409 A HN 0.350 nan 8.150 nan 0.000 0.458 410 T N -2.675 111.935 114.554 0.093 0.000 3.086 410 T HA 0.164 4.517 4.350 0.006 0.000 0.250 410 T C 0.867 175.595 174.700 0.047 0.000 1.074 410 T CA 0.665 62.809 62.100 0.073 0.000 0.988 410 T CB -0.752 68.173 68.868 0.095 0.000 0.988 410 T HN 0.509 nan 8.240 nan 0.000 0.530 411 T N 0.059 114.641 114.554 0.047 0.000 2.849 411 T HA 0.617 4.971 4.350 0.006 0.000 0.276 411 T C -0.658 174.026 174.700 -0.028 0.000 0.971 411 T CA -0.949 61.138 62.100 -0.021 0.000 0.949 411 T CB 1.521 70.372 68.868 -0.028 0.000 1.093 411 T HN 0.613 nan 8.240 nan 0.000 0.545 412 K N -0.502 119.859 120.400 -0.065 0.000 2.550 412 K HA 0.662 4.985 4.320 0.006 0.000 0.252 412 K C -1.275 175.285 176.600 -0.068 0.000 0.943 412 K CA -1.090 55.168 56.287 -0.049 0.000 0.806 412 K CB 1.668 34.145 32.500 -0.039 0.000 1.289 412 K HN 0.790 nan 8.250 nan 0.000 0.435 413 A N 3.378 126.170 122.820 -0.048 0.000 2.366 413 A HA 0.484 4.807 4.320 0.006 0.000 0.272 413 A C 0.190 177.750 177.584 -0.041 0.000 1.135 413 A CA -0.648 51.360 52.037 -0.049 0.000 0.804 413 A CB 0.600 19.581 19.000 -0.031 0.000 1.064 413 A HN 0.511 nan 8.150 nan 0.000 0.499 414 V N 0.000 119.886 119.914 -0.046 0.000 2.409 414 V HA 0.000 4.123 4.120 0.006 0.000 0.244 414 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 414 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556