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 3c39_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSNKLTLDK LDVKGKRVVM RVDFNVPMKN NQITNNQRIK AAVPSIKFCL DATA SEQUENCE DNGAKSVVLM SHLGRPDGVP MPDKYSLEPV AVELKSLLGK DVLFLKDCVG DATA SEQUENCE PEVEKACANP AAGSVILLEN LRFHVEEEGK GKXXXXXXXK AEPAKIEAFR DATA SEQUENCE ASLSKLGDVY VNDAFGTAHR AHSSMVGVNL PQKAGGFLMK KELNYFAKAL DATA SEQUENCE ESPERPFLAI LGGAKVADKI QLINNMLDKV NEMIIGGGMA FTFLKVLNNM DATA SEQUENCE EIGTSLFDEE GAKIVKDLMS KAEKNGVKIT LPVDFVTADK FDENAKTGQA DATA SEQUENCE TVASGIPAGW MGLDCGPESS KKYAEAVTRA KQIVWNGPVG VFEWEAFARG DATA SEQUENCE TKALMDEVVK ATSRGCITII GGXXXXXXXX XXXXXDKVSH VSTGGGASLE DATA SEQUENCE LLEGKVLPGV DALSNI 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.624 174.600 0.040 0.000 1.055 1 S CA 0.000 58.227 58.200 0.044 0.000 1.107 1 S CB 0.000 63.223 63.200 0.039 0.000 0.593 2 L N 2.722 123.963 121.223 0.030 0.000 2.769 2 L HA 0.330 4.676 4.340 0.009 0.000 0.240 2 L C 2.183 179.064 176.870 0.017 0.000 1.163 2 L CA 0.841 55.697 54.840 0.028 0.000 0.962 2 L CB -0.240 41.837 42.059 0.030 0.000 1.258 2 L HN 0.915 nan 8.230 nan 0.000 0.513 3 S N -0.955 114.752 115.700 0.012 0.000 2.442 3 S HA -0.139 4.336 4.470 0.009 0.000 0.236 3 S C 1.499 176.106 174.600 0.011 0.000 1.007 3 S CA 1.443 59.648 58.200 0.007 0.000 0.965 3 S CB -0.342 62.861 63.200 0.004 0.000 0.773 3 S HN 0.547 nan 8.310 nan 0.000 0.504 4 N N 0.419 119.129 118.700 0.017 0.000 2.197 4 N HA 0.176 4.921 4.740 0.009 0.000 0.228 4 N C -0.814 174.710 175.510 0.023 0.000 1.212 4 N CA -0.272 52.788 53.050 0.018 0.000 0.883 4 N CB 0.414 38.911 38.487 0.017 0.000 1.107 4 N HN 0.003 nan 8.380 nan 0.000 0.519 5 K N 0.693 121.109 120.400 0.027 0.000 2.203 5 K HA 0.287 4.613 4.320 0.009 0.000 0.251 5 K C -0.772 175.847 176.600 0.032 0.000 0.944 5 K CA -0.983 55.324 56.287 0.033 0.000 0.829 5 K CB 1.917 34.441 32.500 0.041 0.000 1.125 5 K HN 0.134 nan 8.250 nan 0.000 0.430 6 L N 1.874 123.119 121.223 0.036 0.000 2.453 6 L HA 0.185 4.531 4.340 0.009 0.000 0.272 6 L C -0.067 176.822 176.870 0.032 0.000 1.182 6 L CA 0.797 55.658 54.840 0.035 0.000 0.858 6 L CB 0.405 42.489 42.059 0.041 0.000 1.120 6 L HN 0.804 nan 8.230 nan 0.000 0.474 7 T N 1.947 116.517 114.554 0.027 0.000 2.906 7 T HA 0.346 4.701 4.350 0.009 0.000 0.295 7 T C 0.636 175.338 174.700 0.003 0.000 1.075 7 T CA -0.576 61.537 62.100 0.022 0.000 1.005 7 T CB 1.141 70.030 68.868 0.035 0.000 1.136 7 T HN 0.625 nan 8.240 nan 0.000 0.498 8 L N 1.486 122.681 121.223 -0.047 0.000 2.131 8 L HA -0.028 4.317 4.340 0.009 0.000 0.210 8 L C 2.204 178.983 176.870 -0.152 0.000 1.092 8 L CA 2.327 57.059 54.840 -0.181 0.000 0.759 8 L CB -0.959 40.777 42.059 -0.539 0.000 0.903 8 L HN 0.900 nan 8.230 nan 0.000 0.435 9 D N -0.959 119.445 120.400 0.007 0.000 2.315 9 D HA -0.238 4.407 4.640 0.009 0.000 0.211 9 D C 1.109 177.475 176.300 0.110 0.000 0.977 9 D CA 1.186 55.184 54.000 -0.004 0.000 0.894 9 D CB -0.264 40.528 40.800 -0.014 0.000 0.910 9 D HN 0.409 nan 8.370 nan 0.000 0.490 10 K N -0.431 120.025 120.400 0.093 0.000 2.469 10 K HA 0.175 4.500 4.320 0.009 0.000 0.204 10 K C 0.107 176.772 176.600 0.109 0.000 1.047 10 K CA -0.646 55.703 56.287 0.103 0.000 1.072 10 K CB 1.010 33.547 32.500 0.062 0.000 0.863 10 K HN 0.108 nan 8.250 nan 0.000 0.530 11 L N 2.548 123.851 121.223 0.132 0.000 2.281 11 L HA 0.200 4.545 4.340 0.009 0.000 0.285 11 L C -0.472 176.493 176.870 0.159 0.000 1.074 11 L CA -0.235 54.678 54.840 0.121 0.000 0.817 11 L CB 0.822 42.939 42.059 0.097 0.000 1.168 11 L HN -0.015 nan 8.230 nan 0.000 0.434 12 D N 3.040 123.500 120.400 0.101 0.000 2.317 12 D HA 0.242 4.887 4.640 0.009 0.000 0.252 12 D C 0.633 176.967 176.300 0.056 0.000 1.174 12 D CA 0.069 54.114 54.000 0.075 0.000 0.866 12 D CB 1.088 41.917 40.800 0.048 0.000 1.127 12 D HN 0.367 nan 8.370 nan 0.000 0.467 13 V N 1.564 121.499 119.914 0.036 0.000 3.432 13 V HA 0.288 4.413 4.120 0.009 0.000 0.298 13 V C 0.744 176.828 176.094 -0.017 0.000 1.464 13 V CA -0.601 61.708 62.300 0.015 0.000 1.046 13 V CB -0.602 31.238 31.823 0.027 0.000 0.887 13 V HN 0.429 nan 8.190 nan 0.000 0.441 14 K N 1.993 122.377 120.400 -0.027 0.000 2.466 14 K HA 0.247 4.573 4.320 0.009 0.000 0.278 14 K C 1.331 177.920 176.600 -0.018 0.000 1.048 14 K CA 1.156 57.423 56.287 -0.033 0.000 1.088 14 K CB -0.060 32.422 32.500 -0.031 0.000 0.884 14 K HN 0.960 nan 8.250 nan 0.000 0.478 15 G N 3.500 112.288 108.800 -0.020 0.000 2.212 15 G HA2 -0.303 3.663 3.960 0.009 0.000 0.267 15 G HA3 -0.303 3.663 3.960 0.009 0.000 0.267 15 G C -0.266 174.629 174.900 -0.007 0.000 1.002 15 G CA 0.614 45.706 45.100 -0.013 0.000 0.729 15 G HN 0.610 nan 8.290 nan 0.000 0.517 16 K N -0.327 120.069 120.400 -0.006 0.000 2.156 16 K HA 0.497 4.823 4.320 0.009 0.000 0.250 16 K C 0.407 177.006 176.600 -0.001 0.000 0.955 16 K CA -0.943 55.344 56.287 0.000 0.000 0.855 16 K CB 1.454 33.959 32.500 0.008 0.000 1.101 16 K HN 0.177 nan 8.250 nan 0.000 0.434 17 R N 1.145 121.645 120.500 0.001 0.000 2.265 17 R HA 0.249 4.594 4.340 0.009 0.000 0.314 17 R C -0.513 175.790 176.300 0.005 0.000 1.053 17 R CA -0.494 55.606 56.100 0.001 0.000 0.931 17 R CB 0.869 31.169 30.300 -0.001 0.000 1.024 17 R HN 0.212 nan 8.270 nan 0.000 0.457 18 V N 4.853 124.767 119.914 0.000 0.000 2.370 18 V HA 0.226 4.352 4.120 0.009 0.000 0.283 18 V C -0.017 176.070 176.094 -0.012 0.000 1.023 18 V CA -0.768 61.530 62.300 -0.005 0.000 0.857 18 V CB 1.699 33.513 31.823 -0.015 0.000 0.985 18 V HN 0.459 nan 8.190 nan 0.000 0.443 19 V N 5.661 125.577 119.914 0.002 0.000 2.394 19 V HA 0.534 4.660 4.120 0.009 0.000 0.282 19 V C -0.092 175.951 176.094 -0.086 0.000 1.031 19 V CA -0.438 61.861 62.300 -0.002 0.000 0.881 19 V CB 1.375 33.248 31.823 0.083 0.000 0.982 19 V HN 0.905 nan 8.190 nan 0.000 0.451 20 M N 4.957 124.477 119.600 -0.134 0.000 2.142 20 M HA 0.498 4.984 4.480 0.009 0.000 0.299 20 M C -0.425 175.739 176.300 -0.226 0.000 0.960 20 M CA -0.645 54.509 55.300 -0.243 0.000 0.920 20 M CB 1.283 33.769 32.600 -0.190 0.000 1.541 20 M HN 0.584 nan 8.290 nan 0.000 0.429 21 R N 3.514 123.850 120.500 -0.274 0.000 2.401 21 R HA 0.451 4.796 4.340 0.009 0.000 0.299 21 R C -1.106 175.064 176.300 -0.217 0.000 1.064 21 R CA 0.116 56.116 56.100 -0.167 0.000 1.000 21 R CB 0.294 30.567 30.300 -0.045 0.000 0.973 21 R HN 0.635 nan 8.270 nan 0.000 0.438 22 V N -0.177 119.564 119.914 -0.289 0.000 3.102 22 V HA 0.431 4.557 4.120 0.009 0.000 0.312 22 V C -0.341 175.597 176.094 -0.260 0.000 1.135 22 V CA -1.178 60.905 62.300 -0.362 0.000 1.022 22 V CB 2.392 33.706 31.823 -0.848 0.000 1.056 22 V HN 0.517 nan 8.190 nan 0.000 0.436 23 D N 1.276 121.617 120.400 -0.099 0.000 2.467 23 D HA 0.393 5.038 4.640 0.009 0.000 0.220 23 D C -0.312 176.109 176.300 0.201 0.000 1.103 23 D CA -0.214 53.800 54.000 0.024 0.000 0.886 23 D CB 0.508 41.367 40.800 0.099 0.000 1.025 23 D HN 0.628 nan 8.370 nan 0.000 0.514 24 F N 2.169 122.082 119.950 -0.062 0.000 2.772 24 F HA 0.102 4.635 4.527 0.010 0.000 0.302 24 F C 1.197 176.933 175.800 -0.107 0.000 1.136 24 F CA -0.768 57.198 58.000 -0.056 0.000 1.322 24 F CB 0.384 39.363 39.000 -0.036 0.000 0.967 24 F HN 0.153 nan 8.300 nan 0.000 0.513 25 N N 2.453 121.150 118.700 -0.005 0.000 2.895 25 N HA 0.077 4.822 4.740 0.009 0.000 0.277 25 N C -0.542 174.977 175.510 0.015 0.000 1.185 25 N CA 0.033 53.016 53.050 -0.112 0.000 1.106 25 N CB -0.038 38.266 38.487 -0.305 0.000 1.422 25 N HN 0.097 nan 8.380 nan 0.000 0.521 26 V N 0.620 120.553 119.914 0.032 0.000 2.612 26 V HA 0.744 4.870 4.120 0.009 0.000 0.301 26 V C -2.202 173.915 176.094 0.038 0.000 1.046 26 V CA -2.339 59.980 62.300 0.031 0.000 0.946 26 V CB 1.009 32.831 31.823 -0.002 0.000 1.003 26 V HN 0.260 nan 8.190 nan 0.000 0.459 27 P HA 0.451 nan 4.420 nan 0.000 0.268 27 P C -0.768 176.546 177.300 0.022 0.000 1.205 27 P CA -0.071 63.050 63.100 0.035 0.000 0.771 27 P CB 0.522 32.238 31.700 0.026 0.000 0.858 28 M N 2.381 121.997 119.600 0.026 0.000 2.446 28 M HA 0.463 4.949 4.480 0.009 0.000 0.294 28 M C -0.999 175.302 176.300 0.003 0.000 1.158 28 M CA -0.310 54.996 55.300 0.010 0.000 0.899 28 M CB 2.483 35.093 32.600 0.016 0.000 1.687 28 M HN 0.092 nan 8.290 nan 0.000 0.455 29 K N 2.865 123.262 120.400 -0.006 0.000 2.565 29 K HA 0.400 4.726 4.320 0.009 0.000 0.249 29 K C -0.873 175.718 176.600 -0.014 0.000 0.958 29 K CA -0.326 55.957 56.287 -0.007 0.000 0.806 29 K CB 0.910 33.413 32.500 0.004 0.000 1.194 29 K HN 0.846 nan 8.250 nan 0.000 0.434 30 N N 2.936 121.624 118.700 -0.021 0.000 2.721 30 N HA -0.244 4.501 4.740 0.009 0.000 0.249 30 N C -0.409 175.085 175.510 -0.027 0.000 1.072 30 N CA 1.373 54.409 53.050 -0.024 0.000 0.710 30 N CB -1.264 37.214 38.487 -0.016 0.000 0.993 30 N HN 0.966 nan 8.380 nan 0.000 0.547 31 N N -1.599 117.081 118.700 -0.033 0.000 2.800 31 N HA -0.220 4.526 4.740 0.009 0.000 0.250 31 N C -0.995 174.495 175.510 -0.033 0.000 1.078 31 N CA 1.511 54.541 53.050 -0.034 0.000 0.804 31 N CB -0.679 37.789 38.487 -0.032 0.000 1.135 31 N HN 0.682 nan 8.380 nan 0.000 0.565 32 Q N 0.211 119.995 119.800 -0.027 0.000 2.293 32 Q HA 0.569 4.915 4.340 0.009 0.000 0.261 32 Q C 0.099 176.084 176.000 -0.024 0.000 0.960 32 Q CA -0.466 55.321 55.803 -0.027 0.000 0.882 32 Q CB 1.401 30.126 28.738 -0.021 0.000 1.275 32 Q HN 0.308 nan 8.270 nan 0.000 0.445 33 I N 1.956 122.507 120.570 -0.032 0.000 2.587 33 I HA -0.044 4.132 4.170 0.009 0.000 0.284 33 I C 1.197 177.303 176.117 -0.020 0.000 1.134 33 I CA 0.307 61.589 61.300 -0.030 0.000 1.410 33 I CB 0.648 38.618 38.000 -0.051 0.000 1.392 33 I HN 0.815 nan 8.210 nan 0.000 0.545 34 T N 0.735 115.284 114.554 -0.008 0.000 3.086 34 T HA 0.119 4.475 4.350 0.009 0.000 0.250 34 T C 0.469 175.171 174.700 0.003 0.000 1.074 34 T CA -0.168 61.932 62.100 0.000 0.000 0.988 34 T CB -0.134 68.739 68.868 0.008 0.000 0.988 34 T HN 0.535 nan 8.240 nan 0.000 0.530 35 N N 1.778 120.476 118.700 -0.004 0.000 2.572 35 N HA 0.193 4.938 4.740 0.009 0.000 0.287 35 N C -0.562 174.935 175.510 -0.020 0.000 1.136 35 N CA -0.465 52.582 53.050 -0.004 0.000 0.900 35 N CB 1.409 39.901 38.487 0.009 0.000 1.484 35 N HN 0.176 nan 8.380 nan 0.000 0.526 36 N N 2.845 121.526 118.700 -0.032 0.000 2.270 36 N HA -0.035 4.711 4.740 0.009 0.000 0.198 36 N C 0.941 176.423 175.510 -0.047 0.000 1.117 36 N CA 0.109 53.124 53.050 -0.058 0.000 0.845 36 N CB 0.170 38.614 38.487 -0.072 0.000 0.980 36 N HN 0.587 nan 8.380 nan 0.000 0.486 37 Q N 1.335 121.121 119.800 -0.022 0.000 2.118 37 Q HA -0.160 4.185 4.340 0.009 0.000 0.211 37 Q C 1.497 177.508 176.000 0.017 0.000 0.998 37 Q CA 1.662 57.460 55.803 -0.008 0.000 0.872 37 Q CB -0.049 28.681 28.738 -0.012 0.000 0.925 37 Q HN 0.481 nan 8.270 nan 0.000 0.414 38 R N -0.470 120.050 120.500 0.034 0.000 2.120 38 R HA -0.075 4.271 4.340 0.009 0.000 0.234 38 R C 2.383 178.761 176.300 0.130 0.000 1.123 38 R CA 1.212 57.374 56.100 0.105 0.000 0.975 38 R CB -0.155 30.225 30.300 0.133 0.000 0.866 38 R HN 0.331 nan 8.270 nan 0.000 0.446 39 I N 0.462 120.996 120.570 -0.059 0.000 2.233 39 I HA -0.239 3.936 4.170 0.009 0.000 0.243 39 I C 2.152 178.230 176.117 -0.066 0.000 1.093 39 I CA 1.256 62.377 61.300 -0.298 0.000 1.380 39 I CB -0.197 37.501 38.000 -0.503 0.000 1.067 39 I HN 0.015 nan 8.210 nan 0.000 0.413 40 K N 1.032 121.411 120.400 -0.036 0.000 2.103 40 K HA -0.169 4.156 4.320 0.009 0.000 0.207 40 K C 2.246 178.885 176.600 0.066 0.000 1.048 40 K CA 1.551 57.845 56.287 0.011 0.000 0.930 40 K CB -0.310 32.192 32.500 0.003 0.000 0.716 40 K HN 0.334 nan 8.250 nan 0.000 0.444 41 A N 1.266 124.139 122.820 0.088 0.000 2.024 41 A HA -0.124 4.201 4.320 0.009 0.000 0.220 41 A C 2.209 179.886 177.584 0.155 0.000 1.164 41 A CA 1.832 53.941 52.037 0.119 0.000 0.643 41 A CB -0.455 18.619 19.000 0.123 0.000 0.806 41 A HN 0.353 nan 8.150 nan 0.000 0.451 42 A N -0.820 122.120 122.820 0.200 0.000 2.169 42 A HA 0.258 4.584 4.320 0.009 0.000 0.212 42 A C 1.992 179.670 177.584 0.157 0.000 1.153 42 A CA 0.979 53.134 52.037 0.196 0.000 0.756 42 A CB -0.516 18.667 19.000 0.305 0.000 0.813 42 A HN 0.287 nan 8.150 nan 0.000 0.471 43 V N 0.838 120.839 119.914 0.145 0.000 2.287 43 V HA -0.192 3.933 4.120 0.009 0.000 0.248 43 V C -0.062 176.114 176.094 0.136 0.000 1.053 43 V CA 2.659 65.033 62.300 0.122 0.000 1.027 43 V CB -1.386 30.491 31.823 0.090 0.000 0.646 43 V HN 0.367 nan 8.190 nan 0.000 0.447 44 P HA -0.122 nan 4.420 nan 0.000 0.216 44 P C 2.086 179.536 177.300 0.251 0.000 1.153 44 P CA 1.834 65.093 63.100 0.264 0.000 0.858 44 P CB -0.080 31.824 31.700 0.339 0.000 0.789 45 S N -0.967 114.771 115.700 0.063 0.000 2.356 45 S HA -0.123 4.352 4.470 0.009 0.000 0.223 45 S C 1.860 176.420 174.600 -0.067 0.000 1.032 45 S CA 1.090 59.137 58.200 -0.254 0.000 1.005 45 S CB -1.087 61.963 63.200 -0.251 0.000 0.867 45 S HN 0.082 nan 8.310 nan 0.000 0.449 46 I N 1.291 121.873 120.570 0.021 0.000 2.163 46 I HA -0.253 3.922 4.170 0.009 0.000 0.243 46 I C 2.424 178.589 176.117 0.079 0.000 1.085 46 I CA 1.374 62.704 61.300 0.051 0.000 1.347 46 I CB -0.313 37.735 38.000 0.080 0.000 1.044 46 I HN 0.203 nan 8.210 nan 0.000 0.408 47 K N 0.113 120.580 120.400 0.112 0.000 2.148 47 K HA -0.171 4.155 4.320 0.009 0.000 0.204 47 K C 2.117 178.804 176.600 0.145 0.000 1.050 47 K CA 1.319 57.674 56.287 0.114 0.000 0.942 47 K CB -0.250 32.324 32.500 0.123 0.000 0.724 47 K HN 0.195 nan 8.250 nan 0.000 0.446 48 F N 1.190 121.178 119.950 0.062 0.000 2.161 48 F HA -0.286 4.259 4.527 0.031 0.000 0.300 48 F C 2.034 177.844 175.800 0.016 0.000 1.089 48 F CA 1.231 59.281 58.000 0.083 0.000 1.282 48 F CB -0.295 38.797 39.000 0.153 0.000 1.010 48 F HN -0.020 nan 8.300 nan 0.000 0.485 49 C N 0.564 119.920 119.300 0.093 0.000 2.453 49 C HA -0.091 4.374 4.460 0.009 0.000 0.277 49 C C 2.760 177.697 174.990 -0.087 0.000 1.262 49 C CA 0.999 60.007 59.018 -0.017 0.000 1.718 49 C CB -1.293 26.473 27.740 0.043 0.000 2.031 49 C HN 0.518 nan 8.230 nan 0.000 0.480 50 L N 0.458 121.657 121.223 -0.040 0.000 2.093 50 L HA -0.114 4.231 4.340 0.009 0.000 0.208 50 L C 1.997 178.824 176.870 -0.071 0.000 1.085 50 L CA 1.375 56.192 54.840 -0.038 0.000 0.755 50 L CB -0.634 41.423 42.059 -0.004 0.000 0.904 50 L HN 0.275 nan 8.230 nan 0.000 0.435 51 D N -0.483 119.857 120.400 -0.100 0.000 2.249 51 D HA -0.073 4.572 4.640 0.009 0.000 0.205 51 D C 1.403 177.599 176.300 -0.174 0.000 0.962 51 D CA 0.787 54.724 54.000 -0.105 0.000 0.860 51 D CB -0.043 40.715 40.800 -0.070 0.000 0.955 51 D HN 0.260 nan 8.370 nan 0.000 0.505 52 N N -0.022 118.500 118.700 -0.296 0.000 2.276 52 N HA 0.127 4.872 4.740 0.009 0.000 0.212 52 N C 0.613 176.017 175.510 -0.178 0.000 1.127 52 N CA 0.300 53.166 53.050 -0.307 0.000 0.834 52 N CB 1.141 39.282 38.487 -0.577 0.000 1.014 52 N HN 0.094 nan 8.380 nan 0.000 0.491 53 G N 0.913 109.641 108.800 -0.121 0.000 2.149 53 G HA2 -0.270 3.695 3.960 0.009 0.000 0.235 53 G HA3 -0.270 3.695 3.960 0.009 0.000 0.235 53 G C 0.258 175.125 174.900 -0.056 0.000 1.018 53 G CA 0.099 45.156 45.100 -0.072 0.000 0.728 53 G HN 0.506 nan 8.290 nan 0.000 0.508 54 A N -0.293 122.492 122.820 -0.058 0.000 2.483 54 A HA 0.590 4.916 4.320 0.009 0.000 0.238 54 A C 1.455 179.025 177.584 -0.023 0.000 1.070 54 A CA 1.320 53.337 52.037 -0.034 0.000 0.770 54 A CB 0.383 19.368 19.000 -0.025 0.000 1.008 54 A HN 0.733 nan 8.150 nan 0.000 0.497 55 K N 0.644 121.036 120.400 -0.014 0.000 2.062 55 K HA -0.044 4.281 4.320 0.009 0.000 0.205 55 K C 0.564 177.161 176.600 -0.006 0.000 1.051 55 K CA 1.589 57.871 56.287 -0.010 0.000 0.941 55 K CB -0.100 32.396 32.500 -0.007 0.000 0.719 55 K HN 0.903 nan 8.250 nan 0.000 0.440 56 S N -1.254 114.443 115.700 -0.005 0.000 2.625 56 S HA 0.516 4.991 4.470 0.009 0.000 0.271 56 S C -1.089 173.511 174.600 -0.001 0.000 1.161 56 S CA -1.108 57.091 58.200 -0.001 0.000 0.820 56 S CB 2.348 65.548 63.200 -0.000 0.000 1.137 56 S HN -0.126 nan 8.310 nan 0.000 0.470 57 V N 1.614 121.531 119.914 0.005 0.000 2.447 57 V HA 0.484 4.609 4.120 0.009 0.000 0.292 57 V C -0.840 175.258 176.094 0.006 0.000 1.021 57 V CA -0.633 61.668 62.300 0.002 0.000 0.850 57 V CB 1.482 33.311 31.823 0.009 0.000 1.005 57 V HN 0.822 nan 8.190 nan 0.000 0.426 58 V N 6.721 126.631 119.914 -0.007 0.000 2.364 58 V HA 0.458 4.583 4.120 0.009 0.000 0.272 58 V C -0.086 175.992 176.094 -0.025 0.000 1.036 58 V CA -0.354 61.941 62.300 -0.009 0.000 0.880 58 V CB 1.280 33.093 31.823 -0.018 0.000 0.991 58 V HN 0.633 nan 8.190 nan 0.000 0.460 59 L N 6.785 128.001 121.223 -0.011 0.000 2.295 59 L HA 0.728 5.073 4.340 0.009 0.000 0.285 59 L C -0.051 176.780 176.870 -0.064 0.000 1.035 59 L CA -0.313 54.488 54.840 -0.065 0.000 0.806 59 L CB 1.491 43.535 42.059 -0.025 0.000 1.214 59 L HN 0.719 nan 8.230 nan 0.000 0.426 60 M N 1.892 121.422 119.600 -0.117 0.000 2.518 60 M HA 0.842 5.328 4.480 0.009 0.000 0.300 60 M C -0.859 175.384 176.300 -0.096 0.000 1.175 60 M CA -0.349 54.912 55.300 -0.065 0.000 0.890 60 M CB 2.383 34.969 32.600 -0.024 0.000 1.710 60 M HN 0.469 nan 8.290 nan 0.000 0.453 61 S N 0.267 115.948 115.700 -0.031 0.000 2.611 61 S HA 0.560 5.036 4.470 0.009 0.000 0.268 61 S C -1.527 173.105 174.600 0.053 0.000 1.156 61 S CA -0.790 57.395 58.200 -0.026 0.000 0.817 61 S CB 1.454 64.582 63.200 -0.119 0.000 1.122 61 S HN 1.067 nan 8.310 nan 0.000 0.466 62 H N 1.344 120.427 119.070 0.022 0.000 2.523 62 H HA 0.864 5.425 4.556 0.008 0.000 0.345 62 H C -1.147 174.200 175.328 0.032 0.000 1.261 62 H CA -0.873 55.180 56.048 0.008 0.000 1.343 62 H CB 1.146 30.924 29.762 0.027 0.000 1.650 62 H HN 0.544 nan 8.280 nan 0.000 0.591 63 L N 0.429 121.623 121.223 -0.048 0.000 2.505 63 L HA 0.470 4.815 4.340 0.009 0.000 0.266 63 L C 0.529 177.463 176.870 0.107 0.000 0.954 63 L CA 0.897 55.730 54.840 -0.010 0.000 0.852 63 L CB 1.607 43.716 42.059 0.084 0.000 1.282 63 L HN 1.218 nan 8.230 nan 0.000 0.403 64 G N 4.189 113.072 108.800 0.138 0.000 2.578 64 G HA2 -0.295 3.671 3.960 0.009 0.000 0.275 64 G HA3 -0.295 3.671 3.960 0.009 0.000 0.275 64 G C -0.129 174.691 174.900 -0.133 0.000 1.271 64 G CA 0.411 45.516 45.100 0.008 0.000 0.941 64 G HN 0.792 nan 8.290 nan 0.000 0.564 65 R N 1.093 121.367 120.500 -0.375 0.000 2.651 65 R HA 0.365 4.710 4.340 0.009 0.000 0.282 65 R C -1.793 174.313 176.300 -0.323 0.000 1.565 65 R CA -1.009 54.949 56.100 -0.236 0.000 1.661 65 R CB 1.756 31.999 30.300 -0.095 0.000 1.189 65 R HN 0.401 nan 8.270 nan 0.000 0.621 66 P HA 0.003 nan 4.420 nan 0.000 0.245 66 P C -0.755 176.517 177.300 -0.046 0.000 1.212 66 P CA 0.268 63.266 63.100 -0.170 0.000 0.774 66 P CB 0.346 32.080 31.700 0.057 0.000 0.999 67 D N -0.451 119.914 120.400 -0.059 0.000 2.772 67 D HA -0.153 4.493 4.640 0.009 0.000 0.233 67 D C 1.111 177.380 176.300 -0.053 0.000 1.143 67 D CA 1.668 55.633 54.000 -0.058 0.000 0.700 67 D CB -1.996 38.775 40.800 -0.050 0.000 1.076 67 D HN 0.430 nan 8.370 nan 0.000 0.430 68 G N -1.920 106.860 108.800 -0.033 0.000 2.147 68 G HA2 -0.216 3.749 3.960 0.009 0.000 0.244 68 G HA3 -0.216 3.749 3.960 0.009 0.000 0.244 68 G C 0.182 175.047 174.900 -0.058 0.000 1.005 68 G CA 0.226 45.299 45.100 -0.045 0.000 0.713 68 G HN 0.664 nan 8.290 nan 0.000 0.515 69 V N 0.127 120.003 119.914 -0.063 0.000 2.540 69 V HA 0.534 4.659 4.120 0.009 0.000 0.302 69 V C -2.155 173.773 176.094 -0.277 0.000 1.035 69 V CA -2.096 60.126 62.300 -0.129 0.000 0.873 69 V CB 2.328 34.087 31.823 -0.106 0.000 0.992 69 V HN 0.056 nan 8.190 nan 0.000 0.428 70 P HA 0.331 nan 4.420 nan 0.000 0.276 70 P C -0.277 176.460 177.300 -0.938 0.000 1.264 70 P CA 0.288 62.879 63.100 -0.849 0.000 0.769 70 P CB 0.209 31.661 31.700 -0.412 0.000 0.840 71 M N 6.241 124.901 119.600 -1.567 0.000 3.074 71 M HA 0.212 4.697 4.480 0.009 0.000 0.252 71 M C -1.673 174.459 176.300 -0.280 0.000 1.181 71 M CA -1.522 53.428 55.300 -0.583 0.000 0.771 71 M CB 1.548 34.096 32.600 -0.087 0.000 1.375 71 M HN 0.162 nan 8.290 nan 0.000 0.512 72 P HA -0.113 nan 4.420 nan 0.000 0.226 72 P C 0.685 178.068 177.300 0.139 0.000 1.153 72 P CA 1.261 64.478 63.100 0.196 0.000 0.777 72 P CB 0.192 32.003 31.700 0.184 0.000 0.794 73 D N -0.498 119.926 120.400 0.039 0.000 2.317 73 D HA -0.077 4.568 4.640 0.009 0.000 0.211 73 D C 1.823 178.119 176.300 -0.008 0.000 0.966 73 D CA 0.937 54.948 54.000 0.018 0.000 0.876 73 D CB 0.059 40.853 40.800 -0.010 0.000 0.927 73 D HN 0.128 nan 8.370 nan 0.000 0.519 74 K N -1.806 118.587 120.400 -0.012 0.000 2.504 74 K HA 0.083 4.409 4.320 0.009 0.000 0.203 74 K C 0.027 176.476 176.600 -0.251 0.000 1.350 74 K CA -0.005 56.173 56.287 -0.183 0.000 0.953 74 K CB 0.632 32.955 32.500 -0.295 0.000 1.243 74 K HN 0.012 nan 8.250 nan 0.000 0.534 75 Y N 0.663 121.107 120.300 0.240 0.000 2.666 75 Y HA 0.310 4.866 4.550 0.009 0.000 0.264 75 Y C -0.317 175.807 175.900 0.372 0.000 1.054 75 Y CA -0.696 57.583 58.100 0.298 0.000 1.121 75 Y CB 1.561 40.257 38.460 0.393 0.000 1.190 75 Y HN -0.108 nan 8.280 nan 0.000 0.587 76 S N 0.599 116.547 115.700 0.412 0.000 2.548 76 S HA 0.193 4.668 4.470 0.009 0.000 0.277 76 S C 1.050 175.732 174.600 0.138 0.000 1.315 76 S CA -0.337 58.056 58.200 0.321 0.000 1.050 76 S CB 0.601 63.960 63.200 0.266 0.000 0.918 76 S HN 0.594 nan 8.310 nan 0.000 0.497 77 L N 4.038 125.341 121.223 0.134 0.000 2.610 77 L HA 0.057 4.402 4.340 0.009 0.000 0.232 77 L C 2.368 179.025 176.870 -0.354 0.000 1.149 77 L CA 0.440 55.301 54.840 0.035 0.000 0.872 77 L CB -0.335 41.864 42.059 0.232 0.000 0.992 77 L HN 0.800 nan 8.230 nan 0.000 0.447 78 E N 1.032 120.789 120.200 -0.737 0.000 2.097 78 E HA -0.243 4.113 4.350 0.009 0.000 0.196 78 E C -0.582 175.699 176.600 -0.533 0.000 1.000 78 E CA 1.557 57.245 56.400 -1.186 0.000 0.804 78 E CB -0.454 28.791 29.700 -0.757 0.000 0.740 78 E HN 0.336 nan 8.360 nan 0.000 0.454 79 P HA -0.154 nan 4.420 nan 0.000 0.216 79 P C 1.370 178.565 177.300 -0.176 0.000 1.150 79 P CA 1.059 64.052 63.100 -0.178 0.000 0.837 79 P CB 0.057 31.689 31.700 -0.113 0.000 0.786 80 V N 0.239 120.044 119.914 -0.182 0.000 2.343 80 V HA -0.271 3.855 4.120 0.009 0.000 0.247 80 V C 2.484 178.476 176.094 -0.170 0.000 1.051 80 V CA 2.143 64.331 62.300 -0.186 0.000 1.036 80 V CB -1.825 29.905 31.823 -0.154 0.000 0.654 80 V HN 0.115 nan 8.190 nan 0.000 0.451 81 A N 0.021 122.747 122.820 -0.156 0.000 1.917 81 A HA -0.190 4.135 4.320 0.009 0.000 0.219 81 A C 2.409 179.951 177.584 -0.069 0.000 1.182 81 A CA 2.306 54.303 52.037 -0.067 0.000 0.633 81 A CB -0.752 18.199 19.000 -0.083 0.000 0.819 81 A HN 0.360 nan 8.150 nan 0.000 0.448 82 V N -0.184 119.665 119.914 -0.108 0.000 2.343 82 V HA -0.238 3.887 4.120 0.009 0.000 0.247 82 V C 2.584 178.634 176.094 -0.074 0.000 1.051 82 V CA 2.436 64.689 62.300 -0.079 0.000 1.036 82 V CB -0.712 31.058 31.823 -0.088 0.000 0.654 82 V HN 0.739 nan 8.190 nan 0.000 0.451 83 E N 0.333 120.472 120.200 -0.101 0.000 2.072 83 E HA -0.211 4.144 4.350 0.009 0.000 0.191 83 E C 1.951 178.488 176.600 -0.106 0.000 0.985 83 E CA 1.230 57.567 56.400 -0.106 0.000 0.801 83 E CB -0.401 29.216 29.700 -0.139 0.000 0.750 83 E HN 0.411 nan 8.360 nan 0.000 0.452 84 L N 1.098 122.245 121.223 -0.126 0.000 2.131 84 L HA -0.104 4.242 4.340 0.009 0.000 0.210 84 L C 2.208 179.059 176.870 -0.032 0.000 1.092 84 L CA 1.991 56.775 54.840 -0.095 0.000 0.759 84 L CB -0.511 41.494 42.059 -0.089 0.000 0.903 84 L HN 0.111 nan 8.230 nan 0.000 0.435 85 K N -1.060 119.326 120.400 -0.023 0.000 2.063 85 K HA -0.163 4.163 4.320 0.009 0.000 0.208 85 K C 2.012 178.608 176.600 -0.007 0.000 1.048 85 K CA 1.667 57.951 56.287 -0.004 0.000 0.928 85 K CB -0.116 32.383 32.500 -0.001 0.000 0.713 85 K HN 0.405 nan 8.250 nan 0.000 0.442 86 S N 1.448 117.137 115.700 -0.019 0.000 2.353 86 S HA -0.143 4.332 4.470 0.009 0.000 0.222 86 S C 1.902 176.495 174.600 -0.012 0.000 1.035 86 S CA 1.566 59.756 58.200 -0.017 0.000 1.025 86 S CB -0.382 62.803 63.200 -0.026 0.000 0.902 86 S HN 0.272 nan 8.310 nan 0.000 0.440 87 L N 0.963 122.174 121.223 -0.020 0.000 2.042 87 L HA -0.116 4.230 4.340 0.009 0.000 0.210 87 L C 2.235 179.109 176.870 0.007 0.000 1.076 87 L CA 1.156 55.989 54.840 -0.011 0.000 0.749 87 L CB -0.592 41.452 42.059 -0.025 0.000 0.893 87 L HN 0.287 nan 8.230 nan 0.000 0.432 88 L N -0.723 120.507 121.223 0.012 0.000 2.270 88 L HA 0.085 4.431 4.340 0.009 0.000 0.210 88 L C 1.558 178.440 176.870 0.020 0.000 1.104 88 L CA 0.641 55.495 54.840 0.024 0.000 0.804 88 L CB -0.695 41.383 42.059 0.032 0.000 0.937 88 L HN 0.511 nan 8.230 nan 0.000 0.450 89 G N 1.407 110.215 108.800 0.013 0.000 2.198 89 G HA2 -0.323 3.642 3.960 0.009 0.000 0.260 89 G HA3 -0.323 3.642 3.960 0.009 0.000 0.260 89 G C 0.070 174.979 174.900 0.015 0.000 1.025 89 G CA 0.555 45.662 45.100 0.012 0.000 0.769 89 G HN 0.381 nan 8.290 nan 0.000 0.507 90 K N -0.031 120.379 120.400 0.018 0.000 2.422 90 K HA 0.412 4.737 4.320 0.009 0.000 0.251 90 K C -0.547 176.067 176.600 0.024 0.000 0.933 90 K CA -1.046 55.254 56.287 0.021 0.000 0.798 90 K CB 1.156 33.671 32.500 0.026 0.000 1.238 90 K HN 0.006 nan 8.250 nan 0.000 0.428 91 D N 1.602 122.017 120.400 0.025 0.000 2.648 91 D HA -0.029 4.617 4.640 0.009 0.000 0.229 91 D C -0.687 175.638 176.300 0.042 0.000 1.119 91 D CA 0.564 54.583 54.000 0.030 0.000 0.850 91 D CB 0.660 41.477 40.800 0.029 0.000 1.169 91 D HN 0.043 nan 8.370 nan 0.000 0.489 92 V N 3.719 123.665 119.914 0.053 0.000 2.409 92 V HA 0.194 4.319 4.120 0.009 0.000 0.291 92 V C -0.100 176.056 176.094 0.104 0.000 1.020 92 V CA -0.949 61.399 62.300 0.079 0.000 0.848 92 V CB 1.796 33.670 31.823 0.086 0.000 0.990 92 V HN 0.318 nan 8.190 nan 0.000 0.430 93 L N 6.046 127.332 121.223 0.104 0.000 2.265 93 L HA 0.524 4.869 4.340 0.009 0.000 0.288 93 L C -0.752 176.217 176.870 0.166 0.000 1.058 93 L CA 0.225 55.132 54.840 0.111 0.000 0.809 93 L CB 0.578 42.675 42.059 0.063 0.000 1.179 93 L HN 0.565 nan 8.230 nan 0.000 0.429 94 F N 6.033 126.004 119.950 0.035 0.000 2.410 94 F HA 0.543 5.075 4.527 0.008 0.000 0.349 94 F C -0.874 174.952 175.800 0.043 0.000 1.117 94 F CA -0.636 57.389 58.000 0.042 0.000 1.104 94 F CB 0.745 39.771 39.000 0.044 0.000 1.122 94 F HN 0.353 nan 8.300 nan 0.000 0.483 95 L N 7.143 127.980 121.223 -0.644 0.000 2.317 95 L HA 0.371 4.716 4.340 0.009 0.000 0.281 95 L C 0.724 177.142 176.870 -0.753 0.000 1.024 95 L CA -0.758 53.801 54.840 -0.467 0.000 0.810 95 L CB 1.832 43.744 42.059 -0.246 0.000 1.240 95 L HN 0.653 nan 8.230 nan 0.000 0.427 96 K N 0.984 121.155 120.400 -0.382 0.000 2.505 96 K HA 0.076 4.401 4.320 0.009 0.000 0.192 96 K C -0.369 176.208 176.600 -0.038 0.000 1.025 96 K CA 0.236 56.410 56.287 -0.189 0.000 1.086 96 K CB 0.044 32.547 32.500 0.005 0.000 0.840 96 K HN 0.487 nan 8.250 nan 0.000 0.514 97 D N -1.460 118.894 120.400 -0.075 0.000 2.664 97 D HA 0.155 4.800 4.640 0.009 0.000 0.292 97 D C -0.184 176.118 176.300 0.003 0.000 1.214 97 D CA -0.651 53.389 54.000 0.066 0.000 0.932 97 D CB 1.527 42.402 40.800 0.125 0.000 1.420 97 D HN 0.060 nan 8.370 nan 0.000 0.471 98 C N -0.198 119.148 119.300 0.076 0.000 3.559 98 C HA 0.679 5.144 4.460 0.009 0.000 0.314 98 C C 0.301 175.196 174.990 -0.158 0.000 1.419 98 C CA 0.024 59.021 59.018 -0.034 0.000 1.775 98 C CB -0.912 26.840 27.740 0.020 0.000 2.430 98 C HN 0.366 nan 8.230 nan 0.000 0.686 99 V N -2.260 117.567 119.914 -0.144 0.000 3.202 99 V HA 1.023 5.148 4.120 0.009 0.000 0.306 99 V C 0.136 176.176 176.094 -0.089 0.000 1.283 99 V CA 0.056 62.223 62.300 -0.222 0.000 1.065 99 V CB 0.632 32.202 31.823 -0.422 0.000 1.079 99 V HN 1.849 nan 8.190 nan 0.000 0.448 100 G N 0.692 109.441 108.800 -0.085 0.000 2.631 100 G HA2 0.034 3.999 3.960 0.009 0.000 0.504 100 G HA3 0.034 3.999 3.960 0.009 0.000 0.504 100 G C -2.369 172.514 174.900 -0.028 0.000 1.306 100 G CA 0.016 45.099 45.100 -0.028 0.000 0.897 100 G HN 0.784 nan 8.290 nan 0.000 0.520 101 P HA 0.032 nan 4.420 nan 0.000 0.216 101 P C 1.555 178.847 177.300 -0.014 0.000 1.153 101 P CA 1.812 64.905 63.100 -0.012 0.000 0.848 101 P CB 0.058 31.756 31.700 -0.002 0.000 0.787 102 E N -0.668 119.528 120.200 -0.008 0.000 2.072 102 E HA -0.098 4.258 4.350 0.009 0.000 0.191 102 E C 1.954 178.541 176.600 -0.022 0.000 0.985 102 E CA 0.996 57.390 56.400 -0.009 0.000 0.801 102 E CB -0.404 29.295 29.700 -0.002 0.000 0.750 102 E HN 0.010 nan 8.360 nan 0.000 0.452 103 V N 1.335 121.231 119.914 -0.030 0.000 2.323 103 V HA -0.217 3.908 4.120 0.009 0.000 0.244 103 V C 1.968 178.033 176.094 -0.048 0.000 1.041 103 V CA 1.710 63.981 62.300 -0.047 0.000 1.025 103 V CB -0.445 31.341 31.823 -0.062 0.000 0.656 103 V HN 0.217 nan 8.190 nan 0.000 0.451 104 E N 0.208 120.379 120.200 -0.049 0.000 2.097 104 E HA -0.300 4.055 4.350 0.009 0.000 0.196 104 E C 2.279 178.859 176.600 -0.032 0.000 1.000 104 E CA 1.609 57.981 56.400 -0.046 0.000 0.804 104 E CB -0.205 29.467 29.700 -0.047 0.000 0.740 104 E HN 0.503 nan 8.360 nan 0.000 0.454 105 K N 0.747 121.132 120.400 -0.025 0.000 2.026 105 K HA -0.151 4.175 4.320 0.009 0.000 0.208 105 K C 2.193 178.783 176.600 -0.017 0.000 1.048 105 K CA 1.206 57.482 56.287 -0.018 0.000 0.929 105 K CB -0.149 32.343 32.500 -0.012 0.000 0.713 105 K HN 0.095 nan 8.250 nan 0.000 0.439 106 A N 0.441 123.249 122.820 -0.019 0.000 2.024 106 A HA -0.175 4.150 4.320 0.009 0.000 0.220 106 A C 2.117 179.691 177.584 -0.018 0.000 1.164 106 A CA 1.712 53.738 52.037 -0.018 0.000 0.643 106 A CB -0.613 18.373 19.000 -0.023 0.000 0.806 106 A HN 0.563 nan 8.150 nan 0.000 0.451 107 C N -1.610 117.676 119.300 -0.023 0.000 2.906 107 C HA 0.492 4.957 4.460 0.009 0.000 0.274 107 C C 2.906 177.885 174.990 -0.018 0.000 1.257 107 C CA -0.363 58.642 59.018 -0.022 0.000 1.695 107 C CB -0.962 26.759 27.740 -0.031 0.000 1.958 107 C HN 0.715 nan 8.230 nan 0.000 0.619 108 A N 1.362 124.171 122.820 -0.017 0.000 1.883 108 A HA -0.147 4.178 4.320 0.009 0.000 0.217 108 A C 1.248 178.825 177.584 -0.011 0.000 1.186 108 A CA 2.105 54.133 52.037 -0.015 0.000 0.624 108 A CB -0.239 18.753 19.000 -0.014 0.000 0.822 108 A HN 0.553 nan 8.150 nan 0.000 0.444 109 N N -0.951 117.744 118.700 -0.009 0.000 2.679 109 N HA 0.277 5.023 4.740 0.009 0.000 0.240 109 N C -3.213 172.295 175.510 -0.004 0.000 1.537 109 N CA -1.182 51.864 53.050 -0.006 0.000 0.793 109 N CB 0.421 38.905 38.487 -0.005 0.000 1.391 109 N HN 0.053 nan 8.380 nan 0.000 0.524 110 P HA 0.299 nan 4.420 nan 0.000 0.272 110 P C -0.380 176.920 177.300 0.000 0.000 1.230 110 P CA -0.478 62.622 63.100 -0.001 0.000 0.788 110 P CB 0.502 32.202 31.700 0.000 0.000 0.949 111 A N 1.649 124.471 122.820 0.002 0.000 2.565 111 A HA 0.359 4.684 4.320 0.009 0.000 0.237 111 A C 0.734 178.319 177.584 0.001 0.000 1.053 111 A CA 0.175 52.214 52.037 0.002 0.000 0.755 111 A CB -0.832 18.171 19.000 0.005 0.000 0.980 111 A HN 0.691 nan 8.150 nan 0.000 0.506 112 A N 1.810 124.629 122.820 -0.001 0.000 2.584 112 A HA 0.450 4.775 4.320 0.009 0.000 0.239 112 A C 1.738 179.320 177.584 -0.002 0.000 1.043 112 A CA 0.999 53.034 52.037 -0.003 0.000 0.756 112 A CB -0.795 18.202 19.000 -0.006 0.000 0.963 112 A HN 2.832 nan 8.150 nan 0.000 0.511 113 G N 1.887 110.684 108.800 -0.004 0.000 2.159 113 G HA2 -0.203 3.763 3.960 0.009 0.000 0.256 113 G HA3 -0.203 3.763 3.960 0.009 0.000 0.256 113 G C 0.447 175.352 174.900 0.007 0.000 0.977 113 G CA 0.390 45.489 45.100 -0.001 0.000 0.652 113 G HN 1.231 nan 8.290 nan 0.000 0.531 114 S N -0.677 115.028 115.700 0.009 0.000 2.564 114 S HA 0.542 5.017 4.470 0.009 0.000 0.278 114 S C 0.378 174.991 174.600 0.021 0.000 1.333 114 S CA -0.117 58.092 58.200 0.016 0.000 1.048 114 S CB 2.131 65.339 63.200 0.013 0.000 0.900 114 S HN 0.722 nan 8.310 nan 0.000 0.505 115 V N 4.384 124.318 119.914 0.033 0.000 2.487 115 V HA 0.535 4.660 4.120 0.009 0.000 0.298 115 V C -0.374 175.754 176.094 0.058 0.000 1.028 115 V CA -0.498 61.830 62.300 0.047 0.000 0.860 115 V CB 1.315 33.173 31.823 0.059 0.000 0.991 115 V HN 0.745 nan 8.190 nan 0.000 0.427 116 I N 5.250 125.854 120.570 0.058 0.000 2.545 116 I HA 0.546 4.721 4.170 0.009 0.000 0.292 116 I C -1.248 174.920 176.117 0.084 0.000 1.040 116 I CA -0.839 60.496 61.300 0.059 0.000 1.068 116 I CB 2.281 40.294 38.000 0.021 0.000 1.251 116 I HN 0.439 nan 8.210 nan 0.000 0.424 117 L N 7.110 128.411 121.223 0.129 0.000 2.376 117 L HA 0.586 4.931 4.340 0.009 0.000 0.275 117 L C -1.150 175.775 176.870 0.091 0.000 0.987 117 L CA -0.164 54.790 54.840 0.191 0.000 0.828 117 L CB 1.387 43.658 42.059 0.353 0.000 1.249 117 L HN 0.434 nan 8.230 nan 0.000 0.409 118 L N 2.194 123.429 121.223 0.020 0.000 2.456 118 L HA 0.484 4.829 4.340 0.009 0.000 0.257 118 L C 0.432 177.257 176.870 -0.075 0.000 1.162 118 L CA -0.772 54.003 54.840 -0.108 0.000 0.808 118 L CB 0.738 42.758 42.059 -0.065 0.000 1.136 118 L HN 0.611 nan 8.230 nan 0.000 0.466 119 E N 1.333 121.409 120.200 -0.206 0.000 2.392 119 E HA -0.033 4.322 4.350 0.009 0.000 0.259 119 E C -0.082 176.452 176.600 -0.109 0.000 1.108 119 E CA -0.301 56.055 56.400 -0.074 0.000 0.916 119 E CB 0.397 30.051 29.700 -0.077 0.000 0.989 119 E HN 0.406 nan 8.360 nan 0.000 0.432 120 N N 2.870 121.368 118.700 -0.337 0.000 2.142 120 N HA -0.148 4.597 4.740 0.009 0.000 0.282 120 N C 0.691 176.038 175.510 -0.271 0.000 1.342 120 N CA 0.488 53.256 53.050 -0.470 0.000 0.831 120 N CB 0.201 37.995 38.487 -1.155 0.000 1.083 120 N HN 0.582 nan 8.380 nan 0.000 0.492 121 L N 3.758 124.990 121.223 0.015 0.000 2.131 121 L HA -0.104 4.241 4.340 0.009 0.000 0.210 121 L C 2.132 179.138 176.870 0.227 0.000 1.092 121 L CA 1.064 56.037 54.840 0.223 0.000 0.759 121 L CB -0.112 42.102 42.059 0.258 0.000 0.903 121 L HN 0.519 nan 8.230 nan 0.000 0.435 122 R N -1.056 119.515 120.500 0.119 0.000 2.313 122 R HA -0.021 4.325 4.340 0.009 0.000 0.199 122 R C 1.467 177.912 176.300 0.242 0.000 0.958 122 R CA 0.116 56.282 56.100 0.110 0.000 1.047 122 R CB 0.038 30.385 30.300 0.078 0.000 0.955 122 R HN 0.202 nan 8.270 nan 0.000 0.481 123 F N 0.083 120.048 119.950 0.025 0.000 2.641 123 F HA -0.037 4.496 4.527 0.011 0.000 0.298 123 F C 0.794 176.428 175.800 -0.277 0.000 1.146 123 F CA 0.456 58.398 58.000 -0.096 0.000 1.464 123 F CB -0.309 38.644 39.000 -0.080 0.000 1.101 123 F HN -0.014 nan 8.300 nan 0.000 0.585 124 H N -0.845 118.297 119.070 0.120 0.000 2.587 124 H HA 0.171 4.732 4.556 0.009 0.000 0.325 124 H C 1.150 176.326 175.328 -0.253 0.000 1.012 124 H CA -0.294 55.704 56.048 -0.084 0.000 1.213 124 H CB 2.439 32.112 29.762 -0.148 0.000 1.431 124 H HN -0.149 nan 8.280 nan 0.000 0.492 125 V N 3.922 123.769 119.914 -0.112 0.000 2.660 125 V HA -0.266 3.860 4.120 0.009 0.000 0.257 125 V C 1.238 177.163 176.094 -0.281 0.000 1.088 125 V CA 2.028 64.228 62.300 -0.166 0.000 1.106 125 V CB -0.127 31.626 31.823 -0.117 0.000 0.686 125 V HN 0.625 nan 8.190 nan 0.000 0.481 126 E N -0.005 119.941 120.200 -0.424 0.000 2.338 126 E HA -0.160 4.195 4.350 0.009 0.000 0.197 126 E C 1.907 178.077 176.600 -0.717 0.000 1.007 126 E CA 1.034 57.099 56.400 -0.559 0.000 0.849 126 E CB -0.187 29.165 29.700 -0.580 0.000 0.774 126 E HN 0.806 nan 8.360 nan 0.000 0.506 127 E N 1.549 121.234 120.200 -0.859 0.000 2.017 127 E HA -0.203 4.152 4.350 0.009 0.000 0.193 127 E C 1.436 177.814 176.600 -0.369 0.000 0.997 127 E CA 1.671 57.806 56.400 -0.443 0.000 0.804 127 E CB -0.061 29.519 29.700 -0.201 0.000 0.757 127 E HN 0.326 nan 8.360 nan 0.000 0.448 128 E N -1.143 118.751 120.200 -0.511 0.000 2.274 128 E HA 0.043 4.399 4.350 0.009 0.000 0.194 128 E C 1.194 177.531 176.600 -0.438 0.000 0.996 128 E CA 0.516 56.431 56.400 -0.808 0.000 0.840 128 E CB -0.035 29.288 29.700 -0.628 0.000 0.772 128 E HN 0.512 nan 8.360 nan 0.000 0.491 129 G N 1.964 110.586 108.800 -0.297 0.000 2.179 129 G HA2 -0.325 3.641 3.960 0.009 0.000 0.260 129 G HA3 -0.325 3.641 3.960 0.009 0.000 0.260 129 G C 0.184 174.993 174.900 -0.151 0.000 0.977 129 G CA 0.910 45.899 45.100 -0.186 0.000 0.641 129 G HN 0.335 nan 8.290 nan 0.000 0.533 130 K N -0.648 119.647 120.400 -0.176 0.000 2.512 130 K HA 0.780 5.105 4.320 0.009 0.000 0.263 130 K C -0.049 176.472 176.600 -0.133 0.000 0.966 130 K CA -0.412 55.798 56.287 -0.129 0.000 0.851 130 K CB 1.949 34.389 32.500 -0.100 0.000 1.395 130 K HN 0.897 nan 8.250 nan 0.000 0.440 131 G N 0.973 109.714 108.800 -0.098 0.000 2.798 131 G HA2 0.606 4.572 3.960 0.009 0.000 0.286 131 G HA3 0.606 4.572 3.960 0.009 0.000 0.286 131 G C -1.438 173.424 174.900 -0.063 0.000 1.389 131 G CA -0.858 44.190 45.100 -0.087 0.000 0.894 131 G HN 0.513 nan 8.290 nan 0.000 0.488 141 A N 2.806 125.590 122.820 -0.060 0.000 2.311 141 A HA 0.673 4.999 4.320 0.009 0.000 0.334 141 A C -0.789 176.770 177.584 -0.042 0.000 1.139 141 A CA -0.564 51.437 52.037 -0.061 0.000 0.830 141 A CB 1.026 19.972 19.000 -0.089 0.000 1.234 141 A HN 0.546 nan 8.150 nan 0.000 0.483 142 E N 1.047 121.227 120.200 -0.033 0.000 2.151 142 E HA 0.270 4.625 4.350 0.009 0.000 0.275 142 E C -1.960 174.631 176.600 -0.015 0.000 0.936 142 E CA -1.669 54.720 56.400 -0.019 0.000 0.777 142 E CB 1.597 31.290 29.700 -0.011 0.000 1.108 142 E HN 0.276 nan 8.360 nan 0.000 0.401 143 P HA -0.211 nan 4.420 nan 0.000 0.217 143 P C 1.015 178.315 177.300 0.001 0.000 1.151 143 P CA 1.636 64.731 63.100 -0.008 0.000 0.849 143 P CB 0.323 32.018 31.700 -0.008 0.000 0.787 144 A N -0.621 122.201 122.820 0.003 0.000 1.968 144 A HA -0.161 4.164 4.320 0.009 0.000 0.217 144 A C 2.100 179.695 177.584 0.019 0.000 1.169 144 A CA 1.386 53.428 52.037 0.008 0.000 0.638 144 A CB -0.806 18.198 19.000 0.006 0.000 0.812 144 A HN 0.142 nan 8.150 nan 0.000 0.446 145 K N -0.514 119.897 120.400 0.018 0.000 2.103 145 K HA 0.044 4.370 4.320 0.009 0.000 0.204 145 K C 1.731 178.364 176.600 0.056 0.000 1.052 145 K CA 1.225 57.533 56.287 0.034 0.000 0.945 145 K CB -0.276 32.235 32.500 0.018 0.000 0.722 145 K HN 0.494 nan 8.250 nan 0.000 0.443 146 I N 1.297 121.884 120.570 0.028 0.000 2.226 146 I HA -0.269 3.906 4.170 0.009 0.000 0.245 146 I C 2.629 178.802 176.117 0.093 0.000 1.100 146 I CA 1.241 62.566 61.300 0.043 0.000 1.374 146 I CB -0.152 37.847 38.000 -0.002 0.000 1.057 146 I HN 0.266 nan 8.210 nan 0.000 0.413 147 E N 1.285 121.515 120.200 0.050 0.000 2.051 147 E HA -0.256 4.099 4.350 0.009 0.000 0.192 147 E C 2.278 178.900 176.600 0.038 0.000 0.991 147 E CA 1.373 57.793 56.400 0.035 0.000 0.799 147 E CB -0.036 29.672 29.700 0.014 0.000 0.748 147 E HN 0.477 nan 8.360 nan 0.000 0.449 148 A N 0.843 123.692 122.820 0.048 0.000 1.877 148 A HA -0.187 4.139 4.320 0.009 0.000 0.216 148 A C 2.043 179.654 177.584 0.044 0.000 1.186 148 A CA 1.392 53.451 52.037 0.036 0.000 0.620 148 A CB -1.086 17.940 19.000 0.043 0.000 0.822 148 A HN 0.520 nan 8.150 nan 0.000 0.443 149 F N 0.730 120.641 119.950 -0.065 0.000 2.043 149 F HA -0.308 4.224 4.527 0.008 0.000 0.297 149 F C 2.570 178.317 175.800 -0.089 0.000 1.118 149 F CA 2.440 60.382 58.000 -0.098 0.000 1.202 149 F CB -0.161 38.784 39.000 -0.092 0.000 0.965 149 F HN 0.142 nan 8.300 nan 0.000 0.482 150 R N 0.015 120.542 120.500 0.045 0.000 2.081 150 R HA -0.138 4.208 4.340 0.009 0.000 0.235 150 R C 2.393 178.618 176.300 -0.124 0.000 1.131 150 R CA 1.205 57.267 56.100 -0.063 0.000 0.960 150 R CB -0.882 29.424 30.300 0.011 0.000 0.856 150 R HN 0.418 nan 8.270 nan 0.000 0.436 151 A N 0.310 123.080 122.820 -0.083 0.000 1.969 151 A HA -0.149 4.176 4.320 0.009 0.000 0.218 151 A C 2.197 179.711 177.584 -0.116 0.000 1.169 151 A CA 1.636 53.622 52.037 -0.084 0.000 0.635 151 A CB -0.440 18.529 19.000 -0.051 0.000 0.810 151 A HN 0.278 nan 8.150 nan 0.000 0.445 152 S N -0.423 115.180 115.700 -0.162 0.000 2.355 152 S HA -0.061 4.414 4.470 0.009 0.000 0.222 152 S C 1.906 176.369 174.600 -0.229 0.000 1.031 152 S CA 1.269 59.353 58.200 -0.194 0.000 0.993 152 S CB -0.451 62.613 63.200 -0.227 0.000 0.859 152 S HN 0.514 nan 8.310 nan 0.000 0.453 153 L N 1.157 122.185 121.223 -0.325 0.000 2.083 153 L HA -0.074 4.271 4.340 0.009 0.000 0.209 153 L C 2.483 179.264 176.870 -0.150 0.000 1.083 153 L CA 1.266 55.945 54.840 -0.268 0.000 0.752 153 L CB -0.602 41.268 42.059 -0.315 0.000 0.899 153 L HN 0.313 nan 8.230 nan 0.000 0.433 154 S N -0.497 115.118 115.700 -0.141 0.000 2.481 154 S HA -0.095 4.380 4.470 0.009 0.000 0.231 154 S C 1.789 176.349 174.600 -0.065 0.000 0.996 154 S CA 0.790 58.932 58.200 -0.097 0.000 0.942 154 S CB -0.074 63.065 63.200 -0.102 0.000 0.768 154 S HN 0.404 nan 8.310 nan 0.000 0.520 155 K N 1.171 121.527 120.400 -0.073 0.000 2.217 155 K HA 0.132 4.458 4.320 0.009 0.000 0.202 155 K C 1.588 178.162 176.600 -0.044 0.000 1.051 155 K CA 0.614 56.869 56.287 -0.054 0.000 0.952 155 K CB -0.275 32.188 32.500 -0.061 0.000 0.736 155 K HN 0.364 nan 8.250 nan 0.000 0.453 156 L N 0.211 121.403 121.223 -0.051 0.000 2.376 156 L HA -0.024 4.321 4.340 0.009 0.000 0.219 156 L C 1.235 178.094 176.870 -0.018 0.000 1.133 156 L CA 0.342 55.158 54.840 -0.040 0.000 0.816 156 L CB -0.313 41.715 42.059 -0.053 0.000 0.933 156 L HN 0.134 nan 8.230 nan 0.000 0.449 157 G N -1.780 107.017 108.800 -0.004 0.000 2.708 157 G HA2 0.266 4.231 3.960 0.009 0.000 0.289 157 G HA3 0.266 4.231 3.960 0.009 0.000 0.289 157 G C -0.563 174.344 174.900 0.013 0.000 1.416 157 G CA -0.368 44.736 45.100 0.008 0.000 0.829 157 G HN -0.164 nan 8.290 nan 0.000 0.480 158 D N -1.110 119.299 120.400 0.015 0.000 2.249 158 D HA 0.028 4.673 4.640 0.009 0.000 0.205 158 D C 1.198 177.517 176.300 0.032 0.000 0.962 158 D CA 1.287 55.297 54.000 0.016 0.000 0.860 158 D CB 0.839 41.646 40.800 0.011 0.000 0.955 158 D HN 0.411 nan 8.370 nan 0.000 0.505 159 V N -1.758 118.184 119.914 0.047 0.000 2.841 159 V HA 0.546 4.671 4.120 0.009 0.000 0.310 159 V C -1.294 174.867 176.094 0.113 0.000 1.090 159 V CA -1.199 61.142 62.300 0.069 0.000 0.930 159 V CB 2.098 33.950 31.823 0.049 0.000 1.014 159 V HN 0.003 nan 8.190 nan 0.000 0.425 160 Y N 3.408 123.699 120.300 -0.016 0.000 2.377 160 Y HA 0.839 5.392 4.550 0.005 0.000 0.339 160 Y C -0.852 175.034 175.900 -0.023 0.000 1.011 160 Y CA -0.782 57.303 58.100 -0.024 0.000 1.093 160 Y CB 2.103 40.549 38.460 -0.024 0.000 1.201 160 Y HN 0.704 nan 8.280 nan 0.000 0.455 161 V N 6.056 125.646 119.914 -0.541 0.000 2.588 161 V HA 0.312 4.437 4.120 0.009 0.000 0.304 161 V C -0.950 174.686 176.094 -0.762 0.000 1.042 161 V CA -1.055 60.953 62.300 -0.486 0.000 0.877 161 V CB 1.781 33.435 31.823 -0.281 0.000 0.996 161 V HN 0.794 nan 8.190 nan 0.000 0.425 162 N N 2.761 121.160 118.700 -0.502 0.000 2.501 162 N HA 0.288 5.033 4.740 0.009 0.000 0.245 162 N C -0.366 175.059 175.510 -0.142 0.000 0.974 162 N CA -0.162 52.693 53.050 -0.326 0.000 0.941 162 N CB 1.538 39.950 38.487 -0.125 0.000 1.122 162 N HN 0.667 nan 8.380 nan 0.000 0.507 163 D N 1.794 122.113 120.400 -0.136 0.000 2.424 163 D HA 0.253 4.898 4.640 0.009 0.000 0.220 163 D C -0.097 176.224 176.300 0.034 0.000 1.150 163 D CA -0.059 53.916 54.000 -0.042 0.000 0.831 163 D CB 0.251 41.008 40.800 -0.072 0.000 0.981 163 D HN 0.521 nan 8.370 nan 0.000 0.500 164 A N 0.494 123.328 122.820 0.023 0.000 3.126 164 A HA 0.179 4.504 4.320 0.009 0.000 0.268 164 A C 1.009 178.656 177.584 0.105 0.000 1.605 164 A CA -0.557 51.508 52.037 0.048 0.000 1.305 164 A CB -1.191 17.811 19.000 0.003 0.000 1.160 164 A HN 0.325 nan 8.150 nan 0.000 0.609 165 F N 1.434 121.424 119.950 0.067 0.000 2.126 165 F HA -0.126 4.404 4.527 0.006 0.000 0.299 165 F C 2.061 177.925 175.800 0.107 0.000 1.096 165 F CA 2.298 60.354 58.000 0.093 0.000 1.255 165 F CB -0.051 39.024 39.000 0.125 0.000 0.997 165 F HN 0.441 nan 8.300 nan 0.000 0.479 166 G N -1.615 107.192 108.800 0.013 0.000 2.498 166 G HA2 -0.154 3.811 3.960 0.009 0.000 0.219 166 G HA3 -0.154 3.811 3.960 0.009 0.000 0.219 166 G C 1.207 176.119 174.900 0.021 0.000 1.119 166 G CA 1.298 46.378 45.100 -0.034 0.000 0.766 166 G HN 0.413 nan 8.290 nan 0.000 0.552 167 T N 0.241 114.804 114.554 0.015 0.000 3.085 167 T HA 0.431 4.787 4.350 0.009 0.000 0.264 167 T C 2.287 176.921 174.700 -0.109 0.000 1.019 167 T CA 0.355 62.446 62.100 -0.015 0.000 0.910 167 T CB 0.706 69.588 68.868 0.023 0.000 1.059 167 T HN 0.274 nan 8.240 nan 0.000 0.542 168 A N 2.257 125.029 122.820 -0.079 0.000 2.125 168 A HA -0.158 4.168 4.320 0.009 0.000 0.219 168 A C 1.979 179.529 177.584 -0.056 0.000 1.156 168 A CA 1.265 53.250 52.037 -0.088 0.000 0.671 168 A CB -0.672 18.247 19.000 -0.135 0.000 0.794 168 A HN 0.740 nan 8.150 nan 0.000 0.459 169 H N -1.216 117.716 119.070 -0.230 0.000 2.551 169 H HA 0.155 4.715 4.556 0.007 0.000 0.266 169 H C -0.254 174.955 175.328 -0.198 0.000 0.977 169 H CA 0.197 56.133 56.048 -0.186 0.000 1.163 169 H CB -0.199 29.453 29.762 -0.183 0.000 1.381 169 H HN 0.146 nan 8.280 nan 0.000 0.581 170 R N 1.381 121.522 120.500 -0.599 0.000 2.229 170 R HA 0.436 4.782 4.340 0.009 0.000 0.332 170 R C -0.166 175.869 176.300 -0.442 0.000 0.989 170 R CA -0.259 55.399 56.100 -0.736 0.000 0.842 170 R CB 1.079 30.630 30.300 -1.248 0.000 1.119 170 R HN 0.286 nan 8.270 nan 0.000 0.456 171 A N 4.826 127.517 122.820 -0.214 0.000 3.029 171 A HA 0.117 4.442 4.320 0.009 0.000 0.251 171 A C -0.106 177.549 177.584 0.118 0.000 1.749 171 A CA -0.093 51.924 52.037 -0.033 0.000 1.386 171 A CB -0.781 18.217 19.000 -0.003 0.000 1.043 171 A HN 0.686 nan 8.150 nan 0.000 0.638 172 H N -0.710 118.321 119.070 -0.064 0.000 2.517 172 H HA 0.231 4.793 4.556 0.010 0.000 0.346 172 H C 1.078 176.410 175.328 0.005 0.000 1.222 172 H CA -0.629 55.390 56.048 -0.048 0.000 1.314 172 H CB 1.371 31.086 29.762 -0.078 0.000 1.609 172 H HN 0.443 nan 8.280 nan 0.000 0.571 173 S N 0.457 116.252 115.700 0.158 0.000 2.383 173 S HA -0.206 4.269 4.470 0.009 0.000 0.229 173 S C 2.170 176.859 174.600 0.148 0.000 1.030 173 S CA 1.610 59.907 58.200 0.162 0.000 1.002 173 S CB -0.257 63.124 63.200 0.301 0.000 0.829 173 S HN 0.732 nan 8.310 nan 0.000 0.467 174 S N 0.633 116.454 115.700 0.200 0.000 2.481 174 S HA 0.115 4.591 4.470 0.009 0.000 0.231 174 S C 1.639 176.350 174.600 0.185 0.000 0.996 174 S CA 0.560 58.860 58.200 0.167 0.000 0.942 174 S CB -0.216 63.098 63.200 0.190 0.000 0.768 174 S HN 0.231 nan 8.310 nan 0.000 0.520 175 M N 1.428 121.114 119.600 0.143 0.000 2.447 175 M HA 0.246 4.731 4.480 0.009 0.000 0.266 175 M C 2.051 178.404 176.300 0.088 0.000 1.120 175 M CA 0.961 56.341 55.300 0.134 0.000 1.166 175 M CB -0.513 32.114 32.600 0.044 0.000 1.349 175 M HN 0.471 nan 8.290 nan 0.000 0.463 176 V N -4.586 115.345 119.914 0.029 0.000 3.548 176 V HA 0.499 4.624 4.120 0.009 0.000 0.279 176 V C 1.430 177.484 176.094 -0.065 0.000 1.446 176 V CA 0.779 63.072 62.300 -0.012 0.000 1.023 176 V CB -0.322 31.504 31.823 0.004 0.000 0.820 176 V HN 0.304 nan 8.190 nan 0.000 0.438 177 G N 0.561 109.318 108.800 -0.071 0.000 3.126 177 G HA2 0.291 4.257 3.960 0.009 0.000 0.224 177 G HA3 0.291 4.257 3.960 0.009 0.000 0.224 177 G C 0.370 175.182 174.900 -0.146 0.000 1.142 177 G CA 0.288 45.345 45.100 -0.071 0.000 0.759 177 G HN 0.356 nan 8.290 nan 0.000 0.550 178 V N 1.704 121.441 119.914 -0.294 0.000 2.470 178 V HA 0.136 4.261 4.120 0.009 0.000 0.276 178 V C -0.049 175.853 176.094 -0.321 0.000 1.040 178 V CA -0.619 61.447 62.300 -0.391 0.000 1.008 178 V CB 1.023 32.392 31.823 -0.757 0.000 0.990 178 V HN 0.293 nan 8.190 nan 0.000 0.477 179 N N 6.275 124.858 118.700 -0.194 0.000 2.678 179 N HA 0.496 5.241 4.740 0.009 0.000 0.231 179 N C -1.123 174.329 175.510 -0.097 0.000 1.038 179 N CA -0.088 52.887 53.050 -0.125 0.000 0.932 179 N CB 0.098 38.534 38.487 -0.085 0.000 1.176 179 N HN 0.666 nan 8.380 nan 0.000 0.511 180 L N 3.413 124.582 121.223 -0.090 0.000 2.434 180 L HA 0.486 4.831 4.340 0.009 0.000 0.260 180 L C -1.495 175.366 176.870 -0.014 0.000 0.983 180 L CA -1.935 52.883 54.840 -0.036 0.000 0.820 180 L CB 2.438 44.496 42.059 -0.003 0.000 1.361 180 L HN 0.270 nan 8.230 nan 0.000 0.410 181 P HA -0.116 nan 4.420 nan 0.000 0.216 181 P C -0.435 176.879 177.300 0.023 0.000 1.150 181 P CA 1.288 64.393 63.100 0.008 0.000 0.843 181 P CB 0.274 31.980 31.700 0.010 0.000 0.787 182 Q N -0.170 119.654 119.800 0.041 0.000 2.341 182 Q HA 0.325 4.671 4.340 0.009 0.000 0.268 182 Q C -0.616 175.450 176.000 0.110 0.000 1.013 182 Q CA -0.460 55.380 55.803 0.061 0.000 0.798 182 Q CB 1.724 30.495 28.738 0.055 0.000 1.253 182 Q HN 0.082 nan 8.270 nan 0.000 0.457 183 K N 1.506 121.985 120.400 0.131 0.000 2.507 183 K HA 0.632 4.957 4.320 0.009 0.000 0.253 183 K C -1.051 175.648 176.600 0.165 0.000 0.969 183 K CA -0.422 56.025 56.287 0.267 0.000 0.908 183 K CB 1.696 34.366 32.500 0.284 0.000 1.127 183 K HN 0.478 nan 8.250 nan 0.000 0.437 184 A N 2.017 124.891 122.820 0.091 0.000 2.312 184 A HA 0.671 4.996 4.320 0.009 0.000 0.326 184 A C 0.326 177.898 177.584 -0.020 0.000 1.172 184 A CA -0.654 51.397 52.037 0.024 0.000 0.821 184 A CB 0.902 19.897 19.000 -0.008 0.000 1.166 184 A HN 0.741 nan 8.150 nan 0.000 0.493 185 G N 1.081 109.884 108.800 0.004 0.000 2.340 185 G HA2 0.458 4.423 3.960 0.009 0.000 0.245 185 G HA3 0.458 4.423 3.960 0.009 0.000 0.245 185 G C 0.543 175.419 174.900 -0.040 0.000 1.294 185 G CA 0.399 45.499 45.100 0.000 0.000 0.896 185 G HN 1.099 nan 8.290 nan 0.000 0.522 186 G N 0.519 109.279 108.800 -0.068 0.000 2.580 186 G HA2 0.384 4.349 3.960 0.009 0.000 0.278 186 G HA3 0.384 4.349 3.960 0.009 0.000 0.278 186 G C 0.682 175.605 174.900 0.038 0.000 1.212 186 G CA -0.579 44.436 45.100 -0.141 0.000 0.939 186 G HN 0.378 nan 8.290 nan 0.000 0.513 187 F N -0.456 119.444 119.950 -0.083 0.000 2.216 187 F HA -0.021 4.496 4.527 -0.017 0.000 0.300 187 F C 2.402 178.188 175.800 -0.023 0.000 1.085 187 F CA 0.316 58.272 58.000 -0.073 0.000 1.326 187 F CB -0.886 38.067 39.000 -0.079 0.000 1.027 187 F HN 0.267 nan 8.300 nan 0.000 0.497 188 L N -0.398 120.939 121.223 0.190 0.000 2.044 188 L HA -0.144 4.201 4.340 0.009 0.000 0.205 188 L C 2.395 179.332 176.870 0.113 0.000 1.075 188 L CA 1.381 56.310 54.840 0.147 0.000 0.747 188 L CB -0.845 41.307 42.059 0.156 0.000 0.903 188 L HN 0.100 nan 8.230 nan 0.000 0.435 189 M N 0.134 119.818 119.600 0.140 0.000 2.110 189 M HA -0.318 4.167 4.480 0.009 0.000 0.257 189 M C 2.358 178.707 176.300 0.082 0.000 1.071 189 M CA 2.335 57.732 55.300 0.162 0.000 1.096 189 M CB -0.572 32.117 32.600 0.148 0.000 1.300 189 M HN 0.284 nan 8.290 nan 0.000 0.411 190 K N -0.392 120.051 120.400 0.071 0.000 2.020 190 K HA -0.289 4.036 4.320 0.009 0.000 0.212 190 K C 2.195 178.774 176.600 -0.034 0.000 1.050 190 K CA 2.254 58.557 56.287 0.026 0.000 0.929 190 K CB -0.350 32.169 32.500 0.033 0.000 0.714 190 K HN 0.437 nan 8.250 nan 0.000 0.443 191 K N 0.439 120.823 120.400 -0.027 0.000 2.009 191 K HA -0.185 4.141 4.320 0.009 0.000 0.210 191 K C 1.927 178.468 176.600 -0.098 0.000 1.049 191 K CA 1.778 58.031 56.287 -0.057 0.000 0.929 191 K CB -0.017 32.503 32.500 0.033 0.000 0.714 191 K HN 0.168 nan 8.250 nan 0.000 0.440 192 E N 0.900 121.008 120.200 -0.154 0.000 2.049 192 E HA -0.231 4.125 4.350 0.009 0.000 0.198 192 E C 2.211 178.715 176.600 -0.160 0.000 1.007 192 E CA 1.523 57.723 56.400 -0.332 0.000 0.809 192 E CB -0.338 28.678 29.700 -1.139 0.000 0.749 192 E HN 0.391 nan 8.360 nan 0.000 0.450 193 L N 0.869 122.024 121.223 -0.113 0.000 2.083 193 L HA -0.196 4.149 4.340 0.009 0.000 0.209 193 L C 2.209 179.103 176.870 0.039 0.000 1.083 193 L CA 1.099 55.978 54.840 0.065 0.000 0.752 193 L CB -0.557 41.559 42.059 0.095 0.000 0.899 193 L HN 0.163 nan 8.230 nan 0.000 0.433 194 N N -0.968 117.694 118.700 -0.064 0.000 2.043 194 N HA -0.231 4.514 4.740 0.009 0.000 0.193 194 N C 1.942 177.337 175.510 -0.192 0.000 1.037 194 N CA 1.366 54.329 53.050 -0.145 0.000 0.851 194 N CB -0.211 38.123 38.487 -0.254 0.000 1.027 194 N HN 0.211 nan 8.380 nan 0.000 0.422 195 Y N 0.240 120.361 120.300 -0.297 0.000 2.097 195 Y HA -0.230 4.328 4.550 0.013 0.000 0.282 195 Y C 1.996 177.690 175.900 -0.343 0.000 1.152 195 Y CA 1.388 59.233 58.100 -0.426 0.000 1.136 195 Y CB -0.350 37.627 38.460 -0.804 0.000 0.975 195 Y HN 0.046 nan 8.280 nan 0.000 0.498 196 F N -0.991 118.996 119.950 0.061 0.000 2.102 196 F HA -0.244 4.285 4.527 0.002 0.000 0.298 196 F C 2.522 178.347 175.800 0.042 0.000 1.105 196 F CA 0.895 58.937 58.000 0.071 0.000 1.239 196 F CB -0.992 38.069 39.000 0.102 0.000 0.991 196 F HN 0.006 nan 8.300 nan 0.000 0.474 197 A N 0.122 123.056 122.820 0.189 0.000 1.903 197 A HA -0.296 4.030 4.320 0.009 0.000 0.219 197 A C 2.337 179.938 177.584 0.027 0.000 1.191 197 A CA 2.105 54.196 52.037 0.090 0.000 0.638 197 A CB -0.747 18.282 19.000 0.049 0.000 0.823 197 A HN 0.196 nan 8.150 nan 0.000 0.451 198 K N -0.197 120.184 120.400 -0.033 0.000 2.026 198 K HA -0.073 4.252 4.320 0.009 0.000 0.208 198 K C 2.247 178.801 176.600 -0.077 0.000 1.048 198 K CA 1.594 57.836 56.287 -0.076 0.000 0.929 198 K CB -0.743 31.672 32.500 -0.142 0.000 0.713 198 K HN 0.387 nan 8.250 nan 0.000 0.439 199 A N 1.076 123.850 122.820 -0.076 0.000 1.940 199 A HA -0.144 4.181 4.320 0.009 0.000 0.219 199 A C 2.347 179.871 177.584 -0.100 0.000 1.176 199 A CA 1.541 53.485 52.037 -0.155 0.000 0.631 199 A CB -0.423 18.515 19.000 -0.103 0.000 0.814 199 A HN 0.330 nan 8.150 nan 0.000 0.446 200 L N -2.081 119.184 121.223 0.070 0.000 2.298 200 L HA 0.035 4.380 4.340 0.009 0.000 0.209 200 L C 2.305 179.245 176.870 0.116 0.000 1.084 200 L CA 0.881 55.821 54.840 0.167 0.000 0.816 200 L CB -0.148 42.031 42.059 0.201 0.000 0.967 200 L HN 0.385 nan 8.230 nan 0.000 0.460 201 E N -0.964 119.273 120.200 0.061 0.000 2.251 201 E HA 0.075 4.430 4.350 0.009 0.000 0.194 201 E C 0.492 177.103 176.600 0.018 0.000 0.964 201 E CA 0.245 56.671 56.400 0.043 0.000 0.868 201 E CB 0.560 30.279 29.700 0.032 0.000 0.828 201 E HN 0.100 nan 8.360 nan 0.000 0.481 202 S N 1.933 117.626 115.700 -0.013 0.000 2.474 202 S HA 0.221 4.696 4.470 0.009 0.000 0.224 202 S C -2.570 171.987 174.600 -0.072 0.000 1.209 202 S CA -0.928 57.252 58.200 -0.033 0.000 1.212 202 S CB 0.689 63.862 63.200 -0.045 0.000 1.137 202 S HN 0.078 nan 8.310 nan 0.000 0.446 203 P HA 0.164 nan 4.420 nan 0.000 0.269 203 P C -0.226 176.986 177.300 -0.147 0.000 1.209 203 P CA -0.050 62.926 63.100 -0.207 0.000 0.776 203 P CB 0.640 32.200 31.700 -0.233 0.000 0.876 204 E N 2.586 122.672 120.200 -0.191 0.000 2.366 204 E HA 0.249 4.605 4.350 0.009 0.000 0.266 204 E C 0.322 176.884 176.600 -0.064 0.000 1.051 204 E CA 0.003 56.338 56.400 -0.108 0.000 0.884 204 E CB 0.927 30.568 29.700 -0.098 0.000 1.006 204 E HN 0.384 nan 8.360 nan 0.000 0.417 205 R N 1.907 122.404 120.500 -0.005 0.000 2.807 205 R HA 0.419 4.764 4.340 0.009 0.000 0.276 205 R C -2.416 173.907 176.300 0.039 0.000 0.979 205 R CA -2.046 54.083 56.100 0.049 0.000 0.928 205 R CB 1.491 31.829 30.300 0.063 0.000 1.191 205 R HN 0.235 nan 8.270 nan 0.000 0.471 206 P HA -0.049 nan 4.420 nan 0.000 0.266 206 P C -1.105 176.293 177.300 0.164 0.000 1.195 206 P CA 0.302 63.457 63.100 0.092 0.000 0.768 206 P CB 0.345 32.081 31.700 0.060 0.000 0.838 207 F N 4.412 124.359 119.950 -0.004 0.000 2.361 207 F HA 0.395 4.928 4.527 0.010 0.000 0.364 207 F C -0.567 175.227 175.800 -0.010 0.000 1.120 207 F CA -1.437 56.563 58.000 -0.001 0.000 1.102 207 F CB 0.590 39.596 39.000 0.009 0.000 1.183 207 F HN 0.107 nan 8.300 nan 0.000 0.476 208 L N 6.931 128.381 121.223 0.378 0.000 2.307 208 L HA 0.712 5.057 4.340 0.009 0.000 0.282 208 L C -0.891 176.012 176.870 0.055 0.000 1.051 208 L CA -0.157 54.734 54.840 0.085 0.000 0.804 208 L CB 1.324 43.398 42.059 0.025 0.000 1.197 208 L HN 0.603 nan 8.230 nan 0.000 0.431 209 A N 6.355 129.092 122.820 -0.138 0.000 2.318 209 A HA 0.741 5.066 4.320 0.009 0.000 0.324 209 A C -0.742 176.769 177.584 -0.122 0.000 1.170 209 A CA -0.508 51.477 52.037 -0.086 0.000 0.810 209 A CB 0.460 19.361 19.000 -0.166 0.000 1.198 209 A HN 0.694 nan 8.150 nan 0.000 0.484 210 I N 3.274 123.786 120.570 -0.096 0.000 2.330 210 I HA 0.334 4.509 4.170 0.009 0.000 0.289 210 I C -0.861 175.240 176.117 -0.026 0.000 1.001 210 I CA -0.103 61.056 61.300 -0.235 0.000 1.193 210 I CB 1.091 38.708 38.000 -0.638 0.000 1.345 210 I HN 0.452 nan 8.210 nan 0.000 0.461 211 L N 6.219 127.399 121.223 -0.071 0.000 2.349 211 L HA 0.769 5.115 4.340 0.009 0.000 0.278 211 L C 0.255 177.125 176.870 -0.001 0.000 0.996 211 L CA -0.459 54.391 54.840 0.017 0.000 0.825 211 L CB 1.869 43.912 42.059 -0.027 0.000 1.243 211 L HN 0.669 nan 8.230 nan 0.000 0.412 212 G N 0.924 109.783 108.800 0.099 0.000 2.630 212 G HA2 0.885 4.851 3.960 0.009 0.000 0.296 212 G HA3 0.885 4.851 3.960 0.009 0.000 0.296 212 G C -0.722 174.234 174.900 0.093 0.000 1.285 212 G CA -0.417 44.737 45.100 0.092 0.000 0.958 212 G HN 0.880 nan 8.290 nan 0.000 0.479 213 G N -2.027 106.826 108.800 0.089 0.000 2.341 213 G HA2 0.567 4.532 3.960 0.009 0.000 0.293 213 G HA3 0.567 4.532 3.960 0.009 0.000 0.293 213 G C 0.368 175.314 174.900 0.077 0.000 1.298 213 G CA 0.404 45.551 45.100 0.078 0.000 0.868 213 G HN 1.508 nan 8.290 nan 0.000 0.540 214 A N -0.998 121.857 122.820 0.059 0.000 1.943 214 A HA 0.504 4.830 4.320 0.009 0.000 0.213 214 A C 1.087 178.704 177.584 0.055 0.000 1.181 214 A CA 1.390 53.460 52.037 0.055 0.000 0.653 214 A CB -0.020 18.989 19.000 0.016 0.000 0.833 214 A HN 0.381 nan 8.150 nan 0.000 0.451 215 K N -0.795 119.629 120.400 0.040 0.000 2.281 215 K HA 0.527 4.853 4.320 0.009 0.000 0.242 215 K C 0.628 177.257 176.600 0.048 0.000 0.971 215 K CA -0.423 55.879 56.287 0.025 0.000 0.834 215 K CB 1.960 34.457 32.500 -0.005 0.000 1.181 215 K HN -0.053 nan 8.250 nan 0.000 0.435 216 V N 0.640 120.576 119.914 0.037 0.000 2.599 216 V HA -0.082 4.043 4.120 0.009 0.000 0.245 216 V C 1.984 178.091 176.094 0.021 0.000 1.046 216 V CA 1.816 64.159 62.300 0.071 0.000 1.065 216 V CB -0.359 31.490 31.823 0.043 0.000 0.703 216 V HN 0.857 nan 8.190 nan 0.000 0.464 217 A N 1.449 124.256 122.820 -0.023 0.000 2.015 217 A HA -0.188 4.138 4.320 0.009 0.000 0.219 217 A C 1.784 179.361 177.584 -0.012 0.000 1.163 217 A CA 1.738 53.757 52.037 -0.031 0.000 0.646 217 A CB -0.461 18.508 19.000 -0.051 0.000 0.806 217 A HN 0.708 nan 8.150 nan 0.000 0.448 218 D N -1.276 119.122 120.400 -0.003 0.000 2.339 218 D HA 0.048 4.693 4.640 0.009 0.000 0.217 218 D C 1.064 177.369 176.300 0.008 0.000 1.050 218 D CA 0.497 54.497 54.000 0.000 0.000 0.856 218 D CB -0.071 40.728 40.800 -0.001 0.000 0.922 218 D HN 0.383 nan 8.370 nan 0.000 0.518 219 K N -0.064 120.348 120.400 0.020 0.000 2.387 219 K HA 0.190 4.516 4.320 0.009 0.000 0.203 219 K C 1.163 177.783 176.600 0.033 0.000 1.030 219 K CA -0.369 55.935 56.287 0.028 0.000 1.099 219 K CB 0.638 33.163 32.500 0.043 0.000 0.863 219 K HN -0.059 nan 8.250 nan 0.000 0.529 220 I N 1.372 121.958 120.570 0.026 0.000 2.127 220 I HA -0.282 3.893 4.170 0.009 0.000 0.241 220 I C 2.395 178.524 176.117 0.020 0.000 1.075 220 I CA 1.735 63.051 61.300 0.026 0.000 1.334 220 I CB -0.953 37.052 38.000 0.009 0.000 1.040 220 I HN 0.231 nan 8.210 nan 0.000 0.405 221 Q N 0.795 120.602 119.800 0.011 0.000 2.084 221 Q HA -0.192 4.153 4.340 0.009 0.000 0.202 221 Q C 2.185 178.190 176.000 0.008 0.000 0.978 221 Q CA 1.476 57.284 55.803 0.007 0.000 0.844 221 Q CB -0.545 28.195 28.738 0.002 0.000 0.898 221 Q HN 0.429 nan 8.270 nan 0.000 0.426 222 L N -0.059 121.168 121.223 0.007 0.000 1.990 222 L HA -0.181 4.164 4.340 0.009 0.000 0.213 222 L C 2.051 178.925 176.870 0.007 0.000 1.072 222 L CA 1.906 56.750 54.840 0.006 0.000 0.755 222 L CB -0.582 41.480 42.059 0.006 0.000 0.889 222 L HN 0.401 nan 8.230 nan 0.000 0.432 223 I N -0.277 120.302 120.570 0.015 0.000 2.179 223 I HA -0.310 3.865 4.170 0.009 0.000 0.242 223 I C 2.230 178.351 176.117 0.006 0.000 1.088 223 I CA 1.313 62.621 61.300 0.014 0.000 1.357 223 I CB -0.594 37.437 38.000 0.051 0.000 1.051 223 I HN 0.399 nan 8.210 nan 0.000 0.409 224 N N 0.930 119.638 118.700 0.014 0.000 2.069 224 N HA -0.223 4.522 4.740 0.009 0.000 0.191 224 N C 1.688 177.199 175.510 0.001 0.000 1.031 224 N CA 1.626 54.681 53.050 0.009 0.000 0.852 224 N CB -0.656 37.838 38.487 0.011 0.000 1.018 224 N HN 0.313 nan 8.380 nan 0.000 0.423 225 N N 0.010 118.712 118.700 0.004 0.000 2.142 225 N HA -0.008 4.737 4.740 0.009 0.000 0.186 225 N C 1.612 177.120 175.510 -0.003 0.000 1.023 225 N CA 0.833 53.888 53.050 0.008 0.000 0.852 225 N CB -0.015 38.481 38.487 0.016 0.000 0.998 225 N HN 0.067 nan 8.380 nan 0.000 0.424 226 M N 0.183 119.770 119.600 -0.022 0.000 2.117 226 M HA -0.078 4.408 4.480 0.009 0.000 0.262 226 M C 1.899 178.132 176.300 -0.112 0.000 1.065 226 M CA 1.107 56.361 55.300 -0.077 0.000 1.114 226 M CB -1.159 31.384 32.600 -0.094 0.000 1.361 226 M HN 0.242 nan 8.290 nan 0.000 0.408 227 L N -0.341 120.840 121.223 -0.070 0.000 2.187 227 L HA -0.232 4.113 4.340 0.009 0.000 0.213 227 L C 1.728 178.571 176.870 -0.046 0.000 1.100 227 L CA 0.841 55.644 54.840 -0.062 0.000 0.765 227 L CB -0.701 41.342 42.059 -0.028 0.000 0.904 227 L HN 0.274 nan 8.230 nan 0.000 0.437 228 D N -0.124 120.260 120.400 -0.027 0.000 2.347 228 D HA -0.074 4.572 4.640 0.009 0.000 0.215 228 D C 1.865 178.166 176.300 0.001 0.000 0.976 228 D CA 0.913 54.910 54.000 -0.006 0.000 0.884 228 D CB 0.381 41.187 40.800 0.010 0.000 0.915 228 D HN 0.369 nan 8.370 nan 0.000 0.526 229 K N -0.354 120.031 120.400 -0.024 0.000 2.424 229 K HA 0.096 4.422 4.320 0.009 0.000 0.198 229 K C 0.827 177.393 176.600 -0.056 0.000 1.190 229 K CA -0.013 56.288 56.287 0.022 0.000 0.935 229 K CB 1.147 33.716 32.500 0.115 0.000 1.087 229 K HN -0.061 nan 8.250 nan 0.000 0.524 230 V N 0.135 119.877 119.914 -0.285 0.000 3.083 230 V HA 0.171 4.296 4.120 0.009 0.000 0.306 230 V C 0.233 176.231 176.094 -0.159 0.000 1.077 230 V CA -0.372 61.648 62.300 -0.466 0.000 1.073 230 V CB 1.298 32.729 31.823 -0.654 0.000 1.081 230 V HN 0.127 nan 8.190 nan 0.000 0.474 231 N N 0.270 118.918 118.700 -0.086 0.000 2.402 231 N HA 0.173 4.919 4.740 0.009 0.000 0.174 231 N C 0.009 175.487 175.510 -0.053 0.000 1.027 231 N CA 0.526 53.560 53.050 -0.026 0.000 0.891 231 N CB 0.245 38.753 38.487 0.035 0.000 1.016 231 N HN 0.841 nan 8.380 nan 0.000 0.439 232 E N 0.016 120.163 120.200 -0.088 0.000 2.383 232 E HA 0.384 4.739 4.350 0.009 0.000 0.275 232 E C -1.394 175.123 176.600 -0.137 0.000 0.918 232 E CA -0.572 55.776 56.400 -0.087 0.000 0.764 232 E CB 2.855 32.522 29.700 -0.055 0.000 1.252 232 E HN -0.051 nan 8.360 nan 0.000 0.449 233 M N 3.160 122.680 119.600 -0.133 0.000 2.213 233 M HA 0.435 4.920 4.480 0.009 0.000 0.286 233 M C -1.895 174.297 176.300 -0.180 0.000 1.008 233 M CA -0.503 54.699 55.300 -0.163 0.000 0.937 233 M CB 1.236 33.742 32.600 -0.156 0.000 1.600 233 M HN 0.528 nan 8.290 nan 0.000 0.450 234 I N 5.541 125.968 120.570 -0.240 0.000 2.371 234 I HA 0.289 4.464 4.170 0.009 0.000 0.290 234 I C -0.399 175.533 176.117 -0.310 0.000 1.028 234 I CA -0.463 60.643 61.300 -0.324 0.000 1.345 234 I CB 0.929 38.588 38.000 -0.569 0.000 1.407 234 I HN 0.545 nan 8.210 nan 0.000 0.501 235 I N 5.978 126.366 120.570 -0.303 0.000 2.330 235 I HA 0.484 4.659 4.170 0.009 0.000 0.289 235 I C 0.558 176.528 176.117 -0.245 0.000 1.001 235 I CA 0.117 61.214 61.300 -0.338 0.000 1.193 235 I CB 0.845 38.475 38.000 -0.617 0.000 1.345 235 I HN 0.661 nan 8.210 nan 0.000 0.461 236 G N 3.015 111.708 108.800 -0.178 0.000 2.949 236 G HA2 0.749 4.715 3.960 0.009 0.000 0.285 236 G HA3 0.749 4.715 3.960 0.009 0.000 0.285 236 G C -0.189 174.712 174.900 0.002 0.000 1.395 236 G CA -0.246 44.816 45.100 -0.063 0.000 0.901 236 G HN 0.931 nan 8.290 nan 0.000 0.519 237 G N -1.383 107.466 108.800 0.081 0.000 2.642 237 G HA2 0.281 4.246 3.960 0.009 0.000 0.231 237 G HA3 0.281 4.246 3.960 0.009 0.000 0.231 237 G C 1.230 176.168 174.900 0.064 0.000 1.338 237 G CA 0.524 45.697 45.100 0.121 0.000 0.883 237 G HN 1.897 nan 8.290 nan 0.000 0.570 238 G N -0.811 108.081 108.800 0.152 0.000 2.448 238 G HA2 0.093 4.058 3.960 0.009 0.000 0.218 238 G HA3 0.093 4.058 3.960 0.009 0.000 0.218 238 G C 1.829 176.856 174.900 0.210 0.000 1.135 238 G CA 1.731 46.999 45.100 0.279 0.000 0.784 238 G HN 0.913 nan 8.290 nan 0.000 0.543 239 M N 0.997 120.669 119.600 0.119 0.000 2.116 239 M HA -0.189 4.296 4.480 0.009 0.000 0.255 239 M C 2.723 179.127 176.300 0.174 0.000 1.075 239 M CA 1.935 57.317 55.300 0.137 0.000 1.087 239 M CB -0.088 32.560 32.600 0.080 0.000 1.340 239 M HN 0.303 nan 8.290 nan 0.000 0.402 240 A N -0.572 122.236 122.820 -0.021 0.000 2.019 240 A HA -0.155 4.170 4.320 0.009 0.000 0.219 240 A C 1.721 179.310 177.584 0.008 0.000 1.164 240 A CA 1.366 53.365 52.037 -0.063 0.000 0.644 240 A CB -1.174 17.716 19.000 -0.184 0.000 0.805 240 A HN 0.620 nan 8.150 nan 0.000 0.449 241 F N 0.228 120.307 119.950 0.216 0.000 2.186 241 F HA -0.143 4.389 4.527 0.009 0.000 0.299 241 F C 2.727 178.690 175.800 0.272 0.000 1.090 241 F CA 1.519 59.620 58.000 0.168 0.000 1.307 241 F CB -0.773 38.275 39.000 0.080 0.000 1.019 241 F HN 0.123 nan 8.300 nan 0.000 0.489 242 T N 0.449 115.263 114.554 0.434 0.000 2.652 242 T HA -0.218 4.137 4.350 0.009 0.000 0.267 242 T C 1.711 176.558 174.700 0.245 0.000 1.039 242 T CA 1.692 63.984 62.100 0.321 0.000 1.153 242 T CB -0.747 68.143 68.868 0.036 0.000 0.863 242 T HN 0.095 nan 8.240 nan 0.000 0.428 243 F N 0.945 120.965 119.950 0.117 0.000 2.120 243 F HA -0.065 4.468 4.527 0.009 0.000 0.300 243 F C 2.184 178.052 175.800 0.113 0.000 1.095 243 F CA 0.985 59.040 58.000 0.093 0.000 1.249 243 F CB -0.513 38.519 39.000 0.054 0.000 0.995 243 F HN 0.081 nan 8.300 nan 0.000 0.480 244 L N -0.384 121.034 121.223 0.325 0.000 2.179 244 L HA -0.148 4.198 4.340 0.009 0.000 0.208 244 L C 2.380 179.365 176.870 0.192 0.000 1.096 244 L CA 1.086 56.071 54.840 0.242 0.000 0.779 244 L CB -0.534 41.679 42.059 0.257 0.000 0.922 244 L HN 0.054 nan 8.230 nan 0.000 0.443 245 K N 0.144 120.670 120.400 0.209 0.000 2.026 245 K HA -0.146 4.180 4.320 0.009 0.000 0.208 245 K C 1.982 178.644 176.600 0.103 0.000 1.048 245 K CA 1.409 57.770 56.287 0.123 0.000 0.929 245 K CB 0.027 32.573 32.500 0.077 0.000 0.713 245 K HN 0.036 nan 8.250 nan 0.000 0.439 246 V N 1.516 121.514 119.914 0.139 0.000 2.244 246 V HA -0.231 3.895 4.120 0.009 0.000 0.244 246 V C 2.303 178.438 176.094 0.067 0.000 1.042 246 V CA 1.684 64.035 62.300 0.086 0.000 1.006 246 V CB -0.361 31.485 31.823 0.038 0.000 0.641 246 V HN 0.316 nan 8.190 nan 0.000 0.446 247 L N 0.027 121.302 121.223 0.088 0.000 2.217 247 L HA -0.055 4.290 4.340 0.009 0.000 0.211 247 L C 1.535 178.453 176.870 0.080 0.000 1.107 247 L CA 1.472 56.364 54.840 0.086 0.000 0.783 247 L CB -0.360 41.773 42.059 0.122 0.000 0.919 247 L HN 0.425 nan 8.230 nan 0.000 0.442 248 N N -1.273 117.482 118.700 0.091 0.000 2.143 248 N HA 0.063 4.809 4.740 0.009 0.000 0.222 248 N C -0.399 175.149 175.510 0.064 0.000 1.264 248 N CA -0.164 52.933 53.050 0.079 0.000 0.897 248 N CB 0.417 38.964 38.487 0.100 0.000 1.092 248 N HN 0.026 nan 8.380 nan 0.000 0.516 249 N N 0.570 119.305 118.700 0.057 0.000 2.727 249 N HA -0.234 4.511 4.740 0.009 0.000 0.249 249 N C -0.597 174.932 175.510 0.032 0.000 1.048 249 N CA 0.409 53.478 53.050 0.031 0.000 0.714 249 N CB -0.958 37.540 38.487 0.017 0.000 0.959 249 N HN 0.449 nan 8.380 nan 0.000 0.544 250 M N 0.431 120.067 119.600 0.061 0.000 2.245 250 M HA 0.101 4.587 4.480 0.009 0.000 0.344 250 M C 0.466 176.780 176.300 0.022 0.000 1.170 250 M CA 0.018 55.359 55.300 0.069 0.000 1.135 250 M CB 0.603 33.280 32.600 0.130 0.000 1.574 250 M HN 0.117 nan 8.290 nan 0.000 0.452 251 E N 4.386 124.591 120.200 0.009 0.000 2.180 251 E HA 0.169 4.525 4.350 0.009 0.000 0.283 251 E C 0.132 176.701 176.600 -0.052 0.000 1.061 251 E CA 0.034 56.416 56.400 -0.031 0.000 0.861 251 E CB 0.187 29.872 29.700 -0.024 0.000 1.056 251 E HN 0.620 nan 8.360 nan 0.000 0.407 252 I N 2.081 122.592 120.570 -0.098 0.000 4.025 252 I HA 0.486 4.661 4.170 0.009 0.000 0.336 252 I C 0.960 176.954 176.117 -0.206 0.000 1.390 252 I CA 0.085 61.278 61.300 -0.177 0.000 1.099 252 I CB -0.144 37.760 38.000 -0.161 0.000 1.049 252 I HN 0.655 nan 8.210 nan 0.000 0.394 253 G N 2.909 111.638 108.800 -0.117 0.000 2.583 253 G HA2 -0.425 3.540 3.960 0.009 0.000 0.292 253 G HA3 -0.425 3.540 3.960 0.009 0.000 0.292 253 G C 0.699 175.547 174.900 -0.086 0.000 1.203 253 G CA 1.010 46.069 45.100 -0.068 0.000 0.987 253 G HN 0.689 nan 8.290 nan 0.000 0.554 254 T N -1.361 113.150 114.554 -0.071 0.000 3.163 254 T HA 0.562 4.917 4.350 0.009 0.000 0.252 254 T C 1.092 175.720 174.700 -0.119 0.000 1.056 254 T CA 1.038 63.095 62.100 -0.071 0.000 0.947 254 T CB -0.089 68.753 68.868 -0.042 0.000 1.016 254 T HN 0.927 nan 8.240 nan 0.000 0.554 255 S N 1.577 117.137 115.700 -0.233 0.000 2.589 255 S HA 0.381 4.856 4.470 0.009 0.000 0.265 255 S C 0.465 174.978 174.600 -0.144 0.000 1.342 255 S CA -0.753 57.234 58.200 -0.355 0.000 1.005 255 S CB 0.266 62.867 63.200 -0.999 0.000 0.909 255 S HN 0.451 nan 8.310 nan 0.000 0.555 256 L N 1.778 122.971 121.223 -0.049 0.000 2.525 256 L HA 0.155 4.501 4.340 0.009 0.000 0.278 256 L C -0.394 176.609 176.870 0.222 0.000 1.218 256 L CA 0.438 55.326 54.840 0.080 0.000 0.878 256 L CB -0.222 41.912 42.059 0.124 0.000 1.127 256 L HN 0.550 nan 8.230 nan 0.000 0.492 257 F N 3.214 123.177 119.950 0.021 0.000 2.585 257 F HA 0.271 4.804 4.527 0.009 0.000 0.319 257 F C -0.523 175.293 175.800 0.027 0.000 1.165 257 F CA -1.164 56.860 58.000 0.041 0.000 0.949 257 F CB 1.252 40.260 39.000 0.014 0.000 1.218 257 F HN 0.329 nan 8.300 nan 0.000 0.453 258 D N 5.163 125.139 120.400 -0.707 0.000 2.411 258 D HA 0.099 4.744 4.640 0.009 0.000 0.225 258 D C 0.867 176.669 176.300 -0.831 0.000 1.156 258 D CA 0.316 53.982 54.000 -0.557 0.000 0.874 258 D CB 0.969 41.593 40.800 -0.294 0.000 1.034 258 D HN 0.865 nan 8.370 nan 0.000 0.502 259 E N 2.563 122.433 120.200 -0.549 0.000 2.150 259 E HA -0.182 4.174 4.350 0.009 0.000 0.193 259 E C 1.265 177.738 176.600 -0.211 0.000 0.985 259 E CA 0.669 56.861 56.400 -0.346 0.000 0.814 259 E CB 0.384 30.054 29.700 -0.050 0.000 0.752 259 E HN 0.636 nan 8.360 nan 0.000 0.466 260 E N -0.722 119.373 120.200 -0.176 0.000 2.072 260 E HA -0.096 4.259 4.350 0.009 0.000 0.190 260 E C 1.976 178.491 176.600 -0.142 0.000 0.982 260 E CA 1.060 57.388 56.400 -0.120 0.000 0.803 260 E CB -0.186 29.463 29.700 -0.084 0.000 0.755 260 E HN 0.264 nan 8.360 nan 0.000 0.453 261 G N 0.356 109.045 108.800 -0.185 0.000 2.471 261 G HA2 -0.187 3.778 3.960 0.009 0.000 0.219 261 G HA3 -0.187 3.778 3.960 0.009 0.000 0.219 261 G C 1.583 176.337 174.900 -0.243 0.000 1.125 261 G CA 0.637 45.626 45.100 -0.185 0.000 0.775 261 G HN 0.390 nan 8.290 nan 0.000 0.548 262 A N 1.004 123.655 122.820 -0.281 0.000 1.933 262 A HA -0.020 4.305 4.320 0.009 0.000 0.218 262 A C 2.240 179.749 177.584 -0.125 0.000 1.175 262 A CA 1.775 53.693 52.037 -0.199 0.000 0.628 262 A CB -0.305 18.636 19.000 -0.098 0.000 0.814 262 A HN 0.373 nan 8.150 nan 0.000 0.444 263 K N -0.821 119.517 120.400 -0.103 0.000 2.362 263 K HA -0.064 4.261 4.320 0.009 0.000 0.200 263 K C 1.123 177.678 176.600 -0.074 0.000 1.046 263 K CA 1.419 57.668 56.287 -0.064 0.000 0.952 263 K CB -0.155 32.314 32.500 -0.051 0.000 0.753 263 K HN 0.764 nan 8.250 nan 0.000 0.466 264 I N -4.420 116.084 120.570 -0.109 0.000 4.154 264 I HA 0.050 4.225 4.170 0.009 0.000 0.334 264 I C 1.261 177.295 176.117 -0.137 0.000 1.371 264 I CA 0.015 61.257 61.300 -0.097 0.000 1.110 264 I CB -0.042 37.915 38.000 -0.072 0.000 1.085 264 I HN -0.318 nan 8.210 nan 0.000 0.398 265 V N 1.715 121.482 119.914 -0.245 0.000 2.278 265 V HA -0.375 3.751 4.120 0.009 0.000 0.251 265 V C 2.737 178.738 176.094 -0.154 0.000 1.062 265 V CA 2.675 64.751 62.300 -0.372 0.000 1.038 265 V CB -0.928 30.556 31.823 -0.565 0.000 0.646 265 V HN 0.637 nan 8.190 nan 0.000 0.447 266 K N -0.088 120.255 120.400 -0.095 0.000 2.089 266 K HA -0.287 4.039 4.320 0.009 0.000 0.210 266 K C 1.769 178.360 176.600 -0.015 0.000 1.048 266 K CA 2.310 58.575 56.287 -0.035 0.000 0.926 266 K CB -0.270 32.213 32.500 -0.027 0.000 0.714 266 K HN 0.553 nan 8.250 nan 0.000 0.448 267 D N 0.381 120.767 120.400 -0.024 0.000 2.194 267 D HA -0.090 4.555 4.640 0.009 0.000 0.204 267 D C 2.055 178.362 176.300 0.012 0.000 0.964 267 D CA 0.803 54.799 54.000 -0.006 0.000 0.846 267 D CB -0.030 40.763 40.800 -0.013 0.000 0.962 267 D HN 0.278 nan 8.370 nan 0.000 0.490 268 L N 0.276 121.510 121.223 0.019 0.000 2.056 268 L HA -0.124 4.221 4.340 0.009 0.000 0.207 268 L C 2.461 179.382 176.870 0.085 0.000 1.078 268 L CA 0.741 55.623 54.840 0.070 0.000 0.749 268 L CB -0.317 41.826 42.059 0.141 0.000 0.901 268 L HN -0.006 nan 8.230 nan 0.000 0.433 269 M N -0.788 118.866 119.600 0.091 0.000 2.175 269 M HA -0.150 4.336 4.480 0.009 0.000 0.264 269 M C 2.597 178.926 176.300 0.048 0.000 1.063 269 M CA 1.427 56.779 55.300 0.086 0.000 1.119 269 M CB -1.349 31.305 32.600 0.090 0.000 1.377 269 M HN 0.223 nan 8.290 nan 0.000 0.415 270 S N 0.514 116.234 115.700 0.033 0.000 2.353 270 S HA -0.213 4.262 4.470 0.009 0.000 0.222 270 S C 2.071 176.683 174.600 0.020 0.000 1.035 270 S CA 1.878 60.091 58.200 0.022 0.000 1.025 270 S CB -0.116 63.092 63.200 0.014 0.000 0.902 270 S HN 0.472 nan 8.310 nan 0.000 0.440 271 K N 0.598 121.010 120.400 0.021 0.000 2.063 271 K HA -0.056 4.270 4.320 0.009 0.000 0.208 271 K C 2.202 178.810 176.600 0.013 0.000 1.048 271 K CA 1.284 57.581 56.287 0.016 0.000 0.928 271 K CB -0.631 31.878 32.500 0.015 0.000 0.713 271 K HN 0.399 nan 8.250 nan 0.000 0.442 272 A N 1.477 124.309 122.820 0.019 0.000 1.892 272 A HA -0.283 4.042 4.320 0.009 0.000 0.218 272 A C 2.086 179.674 177.584 0.007 0.000 1.188 272 A CA 2.120 54.163 52.037 0.010 0.000 0.631 272 A CB -0.746 18.266 19.000 0.021 0.000 0.822 272 A HN 0.682 nan 8.150 nan 0.000 0.447 273 E N 0.516 120.725 120.200 0.015 0.000 2.047 273 E HA -0.258 4.097 4.350 0.009 0.000 0.191 273 E C 1.906 178.511 176.600 0.009 0.000 0.987 273 E CA 1.540 57.948 56.400 0.012 0.000 0.799 273 E CB -0.224 29.486 29.700 0.017 0.000 0.752 273 E HN 0.741 nan 8.360 nan 0.000 0.449 274 K N -0.263 120.142 120.400 0.009 0.000 2.442 274 K HA -0.025 4.301 4.320 0.009 0.000 0.198 274 K C 1.146 177.749 176.600 0.006 0.000 1.042 274 K CA 1.374 57.666 56.287 0.008 0.000 0.958 274 K CB 0.079 32.584 32.500 0.008 0.000 0.766 274 K HN 0.010 nan 8.250 nan 0.000 0.474 275 N N 0.386 119.088 118.700 0.003 0.000 2.299 275 N HA 0.099 4.844 4.740 0.009 0.000 0.187 275 N C 0.421 175.930 175.510 -0.002 0.000 1.099 275 N CA 0.811 53.861 53.050 0.000 0.000 0.867 275 N CB 1.111 39.595 38.487 -0.005 0.000 0.974 275 N HN 0.474 nan 8.380 nan 0.000 0.477 276 G N -0.013 108.787 108.800 -0.001 0.000 2.160 276 G HA2 -0.246 3.720 3.960 0.009 0.000 0.244 276 G HA3 -0.246 3.720 3.960 0.009 0.000 0.244 276 G C -0.339 174.556 174.900 -0.008 0.000 1.022 276 G CA 0.165 45.265 45.100 -0.001 0.000 0.741 276 G HN 0.160 nan 8.290 nan 0.000 0.508 277 V N 0.699 120.604 119.914 -0.015 0.000 2.406 277 V HA 0.369 4.495 4.120 0.009 0.000 0.272 277 V C 0.885 176.965 176.094 -0.025 0.000 1.043 277 V CA -0.390 61.892 62.300 -0.030 0.000 0.915 277 V CB 1.599 33.393 31.823 -0.048 0.000 0.988 277 V HN 0.435 nan 8.190 nan 0.000 0.466 278 K N 5.889 126.272 120.400 -0.028 0.000 2.316 278 K HA 0.315 4.640 4.320 0.009 0.000 0.289 278 K C -0.591 175.987 176.600 -0.037 0.000 1.070 278 K CA -0.513 55.760 56.287 -0.023 0.000 0.928 278 K CB 0.396 32.886 32.500 -0.018 0.000 1.039 278 K HN 0.488 nan 8.250 nan 0.000 0.480 279 I N 4.131 124.684 120.570 -0.028 0.000 2.365 279 I HA 0.120 4.296 4.170 0.009 0.000 0.291 279 I C -0.008 176.086 176.117 -0.037 0.000 1.004 279 I CA -0.263 61.010 61.300 -0.045 0.000 1.311 279 I CB 1.418 39.403 38.000 -0.025 0.000 1.401 279 I HN 0.628 nan 8.210 nan 0.000 0.491 280 T N 7.736 122.257 114.554 -0.056 0.000 2.809 280 T HA 0.569 4.924 4.350 0.009 0.000 0.296 280 T C 0.041 174.743 174.700 0.004 0.000 1.015 280 T CA -0.377 61.718 62.100 -0.008 0.000 0.954 280 T CB 1.064 69.946 68.868 0.024 0.000 0.950 280 T HN 0.264 nan 8.240 nan 0.000 0.450 281 L N 5.241 126.480 121.223 0.028 0.000 2.334 281 L HA 0.568 4.913 4.340 0.009 0.000 0.270 281 L C -1.813 175.101 176.870 0.073 0.000 1.018 281 L CA -2.552 52.310 54.840 0.037 0.000 0.811 281 L CB 1.519 43.593 42.059 0.025 0.000 1.271 281 L HN 0.358 nan 8.230 nan 0.000 0.443 282 P HA 0.020 nan 4.420 nan 0.000 0.272 282 P C 0.120 177.284 177.300 -0.226 0.000 1.230 282 P CA -0.122 62.867 63.100 -0.187 0.000 0.788 282 P CB 1.134 32.698 31.700 -0.227 0.000 0.949 283 V N -3.085 116.587 119.914 -0.403 0.000 3.562 283 V HA 0.270 4.396 4.120 0.009 0.000 0.270 283 V C 0.074 175.946 176.094 -0.369 0.000 1.418 283 V CA 0.285 62.431 62.300 -0.256 0.000 1.033 283 V CB -0.022 31.706 31.823 -0.158 0.000 0.820 283 V HN 0.581 nan 8.190 nan 0.000 0.441 284 D N -0.371 119.584 120.400 -0.741 0.000 2.596 284 D HA 0.597 5.243 4.640 0.009 0.000 0.262 284 D C -1.273 174.417 176.300 -1.017 0.000 1.210 284 D CA -0.635 52.982 54.000 -0.639 0.000 0.873 284 D CB 1.842 42.496 40.800 -0.243 0.000 1.408 284 D HN 0.083 nan 8.370 nan 0.000 0.441 285 F N -1.078 118.934 119.950 0.103 0.000 2.631 285 F HA 0.456 4.988 4.527 0.009 0.000 0.308 285 F C -0.413 175.494 175.800 0.179 0.000 1.097 285 F CA -1.193 56.914 58.000 0.179 0.000 0.952 285 F CB 2.319 41.489 39.000 0.284 0.000 1.307 285 F HN 0.087 nan 8.300 nan 0.000 0.450 286 V N 1.738 121.908 119.914 0.426 0.000 2.385 286 V HA 0.438 4.563 4.120 0.009 0.000 0.269 286 V C 0.091 176.481 176.094 0.493 0.000 1.043 286 V CA -0.576 61.972 62.300 0.413 0.000 0.906 286 V CB 0.943 33.022 31.823 0.428 0.000 0.995 286 V HN 0.871 nan 8.190 nan 0.000 0.467 287 T N 2.491 117.310 114.554 0.442 0.000 2.927 287 T HA 0.883 5.238 4.350 0.009 0.000 0.281 287 T C -0.182 174.893 174.700 0.626 0.000 0.998 287 T CA -0.450 61.926 62.100 0.461 0.000 1.019 287 T CB 2.106 71.205 68.868 0.385 0.000 1.061 287 T HN 0.978 nan 8.240 nan 0.000 0.518 288 A N 0.836 123.961 122.820 0.508 0.000 2.498 288 A HA 0.631 4.956 4.320 0.009 0.000 0.298 288 A C 0.583 178.083 177.584 -0.141 0.000 1.075 288 A CA -0.602 51.615 52.037 0.300 0.000 0.714 288 A CB 1.419 20.468 19.000 0.081 0.000 1.299 288 A HN 0.891 nan 8.150 nan 0.000 0.407 289 D N 0.520 120.496 120.400 -0.707 0.000 2.348 289 D HA 0.038 4.683 4.640 0.009 0.000 0.211 289 D C 0.352 176.322 176.300 -0.549 0.000 0.998 289 D CA 0.829 54.087 54.000 -1.237 0.000 0.873 289 D CB 0.126 40.034 40.800 -1.487 0.000 0.925 289 D HN 0.648 nan 8.370 nan 0.000 0.524 290 K N -1.508 118.723 120.400 -0.281 0.000 2.533 290 K HA 0.288 4.613 4.320 0.009 0.000 0.284 290 K C -1.406 175.196 176.600 0.004 0.000 1.025 290 K CA -1.033 55.184 56.287 -0.117 0.000 0.900 290 K CB 0.423 32.856 32.500 -0.112 0.000 1.519 290 K HN -0.109 nan 8.250 nan 0.000 0.432 291 F N 1.789 121.707 119.950 -0.053 0.000 2.619 291 F HA 0.247 4.779 4.527 0.009 0.000 0.350 291 F C -1.030 174.790 175.800 0.033 0.000 1.259 291 F CA 0.365 58.398 58.000 0.055 0.000 1.204 291 F CB 0.071 39.127 39.000 0.094 0.000 1.556 291 F HN 0.645 nan 8.300 nan 0.000 0.650 292 D N 2.426 122.557 120.400 -0.448 0.000 2.927 292 D HA 0.059 4.704 4.640 0.009 0.000 0.219 292 D C 0.601 176.245 176.300 -1.094 0.000 1.248 292 D CA -0.485 53.034 54.000 -0.800 0.000 0.861 292 D CB 1.508 42.071 40.800 -0.395 0.000 1.677 292 D HN 0.466 nan 8.370 nan 0.000 0.511 293 E N 1.594 120.666 120.200 -1.880 0.000 2.130 293 E HA -0.208 4.147 4.350 0.009 0.000 0.196 293 E C 0.219 176.542 176.600 -0.462 0.000 0.998 293 E CA 1.087 56.663 56.400 -1.374 0.000 0.806 293 E CB 0.175 29.045 29.700 -1.384 0.000 0.738 293 E HN 0.306 nan 8.360 nan 0.000 0.459 294 N N 0.048 118.512 118.700 -0.393 0.000 2.389 294 N HA 0.178 4.923 4.740 0.009 0.000 0.260 294 N C -0.908 174.519 175.510 -0.139 0.000 1.191 294 N CA 0.163 53.087 53.050 -0.209 0.000 0.885 294 N CB 1.144 39.519 38.487 -0.187 0.000 1.162 294 N HN 0.072 nan 8.380 nan 0.000 0.512 295 A N 0.984 123.744 122.820 -0.100 0.000 2.445 295 A HA 0.154 4.480 4.320 0.009 0.000 0.242 295 A C 0.540 178.137 177.584 0.023 0.000 1.075 295 A CA -0.008 52.002 52.037 -0.044 0.000 0.777 295 A CB 0.523 19.524 19.000 0.002 0.000 1.013 295 A HN 0.180 nan 8.150 nan 0.000 0.493 296 K N 0.760 121.142 120.400 -0.029 0.000 2.382 296 K HA 0.339 4.664 4.320 0.009 0.000 0.275 296 K C 0.491 177.232 176.600 0.234 0.000 1.009 296 K CA 0.638 56.967 56.287 0.070 0.000 0.970 296 K CB 0.487 33.024 32.500 0.063 0.000 0.934 296 K HN 0.844 nan 8.250 nan 0.000 0.479 297 T N -1.200 113.579 114.554 0.376 0.000 2.924 297 T HA 0.786 5.142 4.350 0.009 0.000 0.291 297 T C 0.172 175.142 174.700 0.450 0.000 1.045 297 T CA -0.698 61.699 62.100 0.495 0.000 1.015 297 T CB 2.105 71.138 68.868 0.274 0.000 1.103 297 T HN 0.640 nan 8.240 nan 0.000 0.496 298 G N 0.527 109.545 108.800 0.363 0.000 2.731 298 G HA2 0.665 4.630 3.960 0.009 0.000 0.309 298 G HA3 0.665 4.630 3.960 0.009 0.000 0.309 298 G C -1.861 173.101 174.900 0.103 0.000 1.273 298 G CA -0.942 44.208 45.100 0.084 0.000 0.798 298 G HN 1.087 nan 8.290 nan 0.000 0.509 299 Q N -1.523 118.284 119.800 0.012 0.000 2.379 299 Q HA 0.801 5.146 4.340 0.009 0.000 0.278 299 Q C -1.118 174.912 176.000 0.050 0.000 1.068 299 Q CA -1.049 54.795 55.803 0.068 0.000 0.816 299 Q CB 2.494 31.260 28.738 0.046 0.000 1.387 299 Q HN 1.442 nan 8.270 nan 0.000 0.413 300 A N 1.007 123.914 122.820 0.145 0.000 2.606 300 A HA 0.891 5.217 4.320 0.009 0.000 0.293 300 A C -0.744 176.986 177.584 0.242 0.000 1.082 300 A CA -0.195 51.943 52.037 0.169 0.000 0.685 300 A CB 1.962 21.080 19.000 0.197 0.000 1.284 300 A HN 0.949 nan 8.150 nan 0.000 0.408 301 T N -2.125 112.550 114.554 0.203 0.000 2.888 301 T HA 0.553 4.909 4.350 0.009 0.000 0.288 301 T C 0.893 175.752 174.700 0.265 0.000 1.063 301 T CA 0.021 62.228 62.100 0.178 0.000 1.010 301 T CB 0.815 69.724 68.868 0.069 0.000 1.214 301 T HN 0.743 nan 8.240 nan 0.000 0.533 302 V N 1.152 121.212 119.914 0.243 0.000 2.287 302 V HA -0.129 3.996 4.120 0.009 0.000 0.248 302 V C 3.115 179.289 176.094 0.133 0.000 1.053 302 V CA 2.617 65.056 62.300 0.231 0.000 1.027 302 V CB -1.529 30.402 31.823 0.181 0.000 0.646 302 V HN 1.070 nan 8.190 nan 0.000 0.447 303 A N 0.473 123.346 122.820 0.089 0.000 1.902 303 A HA -0.217 4.108 4.320 0.009 0.000 0.217 303 A C 2.571 180.184 177.584 0.048 0.000 1.181 303 A CA 2.356 54.427 52.037 0.057 0.000 0.623 303 A CB -0.829 18.193 19.000 0.037 0.000 0.818 303 A HN 0.689 nan 8.150 nan 0.000 0.443 304 S N -1.023 114.708 115.700 0.052 0.000 2.402 304 S HA 0.318 4.793 4.470 0.009 0.000 0.229 304 S C 1.348 175.965 174.600 0.028 0.000 1.021 304 S CA 1.292 59.511 58.200 0.032 0.000 0.974 304 S CB -1.135 62.081 63.200 0.027 0.000 0.800 304 S HN 2.204 nan 8.310 nan 0.000 0.484 305 G N 0.544 109.378 108.800 0.057 0.000 2.860 305 G HA2 -0.163 3.802 3.960 0.009 0.000 0.553 305 G HA3 -0.163 3.802 3.960 0.009 0.000 0.553 305 G C -0.649 174.261 174.900 0.017 0.000 1.439 305 G CA -0.278 44.845 45.100 0.039 0.000 0.879 305 G HN 0.644 nan 8.290 nan 0.000 0.545 306 I N 2.240 122.799 120.570 -0.018 0.000 2.336 306 I HA 0.325 4.500 4.170 0.009 0.000 0.292 306 I C -1.781 174.311 176.117 -0.042 0.000 0.991 306 I CA -2.066 59.210 61.300 -0.039 0.000 1.227 306 I CB 1.989 39.936 38.000 -0.089 0.000 1.366 306 I HN 0.264 nan 8.210 nan 0.000 0.466 307 P HA 0.073 nan 4.420 nan 0.000 0.269 307 P C -0.417 176.922 177.300 0.064 0.000 1.209 307 P CA -0.335 62.719 63.100 -0.078 0.000 0.776 307 P CB 0.505 32.053 31.700 -0.253 0.000 0.876 308 A N 2.574 125.438 122.820 0.073 0.000 2.587 308 A HA 0.350 4.675 4.320 0.009 0.000 0.233 308 A C 1.626 179.339 177.584 0.216 0.000 1.049 308 A CA 0.902 52.999 52.037 0.101 0.000 0.754 308 A CB -1.424 17.612 19.000 0.059 0.000 0.977 308 A HN 0.931 nan 8.150 nan 0.000 0.509 309 G N 0.176 109.062 108.800 0.143 0.000 2.205 309 G HA2 -0.264 3.702 3.960 0.009 0.000 0.261 309 G HA3 -0.264 3.702 3.960 0.009 0.000 0.261 309 G C -0.142 174.787 174.900 0.048 0.000 0.980 309 G CA 0.656 45.816 45.100 0.099 0.000 0.632 309 G HN 0.899 nan 8.290 nan 0.000 0.533 310 W N 0.720 122.000 121.300 -0.034 0.000 2.706 310 W HA 0.815 5.480 4.660 0.009 0.000 0.346 310 W C 0.562 177.030 176.519 -0.085 0.000 1.071 310 W CA -0.891 56.436 57.345 -0.030 0.000 1.206 310 W CB 1.054 30.509 29.460 -0.008 0.000 1.413 310 W HN 0.294 nan 8.180 nan 0.000 0.542 311 M N 1.379 121.061 119.600 0.137 0.000 2.530 311 M HA 0.856 5.342 4.480 0.009 0.000 0.307 311 M C -0.011 176.272 176.300 -0.029 0.000 1.161 311 M CA -0.915 54.354 55.300 -0.053 0.000 0.903 311 M CB 1.927 34.486 32.600 -0.070 0.000 1.711 311 M HN 0.492 nan 8.290 nan 0.000 0.451 312 G N 2.240 110.889 108.800 -0.251 0.000 2.339 312 G HA2 0.577 4.543 3.960 0.009 0.000 0.287 312 G HA3 0.577 4.543 3.960 0.009 0.000 0.287 312 G C -0.099 174.932 174.900 0.218 0.000 1.163 312 G CA -0.723 44.407 45.100 0.050 0.000 0.872 312 G HN 0.860 nan 8.290 nan 0.000 0.464 313 L N 1.113 122.491 121.223 0.259 0.000 2.920 313 L HA 0.326 4.671 4.340 0.009 0.000 0.257 313 L C -0.032 177.048 176.870 0.350 0.000 1.150 313 L CA 0.060 54.994 54.840 0.157 0.000 0.959 313 L CB 0.802 42.625 42.059 -0.393 0.000 1.321 313 L HN 0.434 nan 8.230 nan 0.000 0.555 314 D N -0.662 120.027 120.400 0.483 0.000 2.602 314 D HA 0.280 4.925 4.640 0.009 0.000 0.236 314 D C -0.596 175.963 176.300 0.431 0.000 1.209 314 D CA -0.426 53.847 54.000 0.455 0.000 0.831 314 D CB 2.068 43.153 40.800 0.475 0.000 1.478 314 D HN 0.080 nan 8.370 nan 0.000 0.438 315 C N 0.785 120.258 119.300 0.288 0.000 2.563 315 C HA 0.984 5.449 4.460 0.009 0.000 0.358 315 C C 1.109 176.107 174.990 0.014 0.000 1.336 315 C CA -0.050 59.011 59.018 0.072 0.000 2.454 315 C CB 0.085 27.773 27.740 -0.086 0.000 2.448 315 C HN 0.504 nan 8.230 nan 0.000 0.670 316 G N 0.217 108.925 108.800 -0.153 0.000 2.795 316 G HA2 0.651 4.616 3.960 0.009 0.000 0.267 316 G HA3 0.651 4.616 3.960 0.009 0.000 0.267 316 G C -1.802 173.015 174.900 -0.138 0.000 1.362 316 G CA -0.602 44.446 45.100 -0.087 0.000 1.048 316 G HN 0.546 nan 8.290 nan 0.000 0.547 317 P HA -0.016 nan 4.420 nan 0.000 0.219 317 P C 1.182 178.400 177.300 -0.136 0.000 1.150 317 P CA 0.893 63.936 63.100 -0.096 0.000 0.814 317 P CB 0.433 32.100 31.700 -0.055 0.000 0.787 318 E N 0.013 120.119 120.200 -0.156 0.000 2.152 318 E HA -0.042 4.313 4.350 0.009 0.000 0.192 318 E C 2.134 178.582 176.600 -0.254 0.000 0.983 318 E CA 0.801 57.101 56.400 -0.165 0.000 0.818 318 E CB -0.310 29.306 29.700 -0.140 0.000 0.758 318 E HN 0.207 nan 8.360 nan 0.000 0.467 319 S N 0.673 116.149 115.700 -0.373 0.000 2.382 319 S HA -0.087 4.388 4.470 0.009 0.000 0.228 319 S C 2.136 176.282 174.600 -0.757 0.000 1.027 319 S CA 0.959 58.779 58.200 -0.635 0.000 0.991 319 S CB -0.083 62.649 63.200 -0.780 0.000 0.823 319 S HN 0.133 nan 8.310 nan 0.000 0.469 320 S N 1.492 116.913 115.700 -0.464 0.000 2.402 320 S HA -0.027 4.449 4.470 0.009 0.000 0.229 320 S C 1.772 176.279 174.600 -0.155 0.000 1.021 320 S CA 0.896 58.931 58.200 -0.275 0.000 0.974 320 S CB -0.128 62.998 63.200 -0.123 0.000 0.800 320 S HN 0.497 nan 8.310 nan 0.000 0.484 321 K N 1.147 121.455 120.400 -0.152 0.000 2.103 321 K HA 0.027 4.352 4.320 0.009 0.000 0.204 321 K C 2.084 178.638 176.600 -0.076 0.000 1.052 321 K CA 0.780 57.013 56.287 -0.090 0.000 0.945 321 K CB -0.049 32.403 32.500 -0.081 0.000 0.722 321 K HN 0.240 nan 8.250 nan 0.000 0.443 322 K N -0.003 120.323 120.400 -0.123 0.000 2.062 322 K HA -0.089 4.236 4.320 0.009 0.000 0.205 322 K C 2.099 178.733 176.600 0.056 0.000 1.051 322 K CA 1.106 57.356 56.287 -0.061 0.000 0.941 322 K CB -0.101 32.339 32.500 -0.100 0.000 0.719 322 K HN 0.098 nan 8.250 nan 0.000 0.440 323 Y N 1.008 121.240 120.300 -0.114 0.000 2.181 323 Y HA -0.146 4.410 4.550 0.010 0.000 0.288 323 Y C 2.509 178.332 175.900 -0.128 0.000 1.146 323 Y CA 0.534 58.548 58.100 -0.143 0.000 1.164 323 Y CB -1.155 37.199 38.460 -0.176 0.000 0.982 323 Y HN 0.059 nan 8.280 nan 0.000 0.515 324 A N 0.131 122.989 122.820 0.063 0.000 1.940 324 A HA -0.236 4.089 4.320 0.009 0.000 0.219 324 A C 2.166 179.747 177.584 -0.005 0.000 1.176 324 A CA 1.816 53.856 52.037 0.006 0.000 0.631 324 A CB -0.737 18.259 19.000 -0.008 0.000 0.814 324 A HN 0.522 nan 8.150 nan 0.000 0.446 325 E N -0.338 119.859 120.200 -0.003 0.000 2.070 325 E HA -0.186 4.169 4.350 0.009 0.000 0.197 325 E C 2.317 178.911 176.600 -0.009 0.000 1.004 325 E CA 1.290 57.686 56.400 -0.007 0.000 0.805 325 E CB -0.303 29.392 29.700 -0.008 0.000 0.744 325 E HN 0.647 nan 8.360 nan 0.000 0.451 326 A N 0.630 123.444 122.820 -0.010 0.000 1.898 326 A HA -0.117 4.208 4.320 0.009 0.000 0.216 326 A C 2.495 180.059 177.584 -0.033 0.000 1.181 326 A CA 1.037 53.059 52.037 -0.025 0.000 0.620 326 A CB -0.604 18.371 19.000 -0.042 0.000 0.819 326 A HN 0.122 nan 8.150 nan 0.000 0.442 327 V N -0.116 119.770 119.914 -0.046 0.000 2.332 327 V HA -0.263 3.862 4.120 0.009 0.000 0.248 327 V C 2.727 178.809 176.094 -0.021 0.000 1.055 327 V CA 2.549 64.821 62.300 -0.047 0.000 1.038 327 V CB -1.292 30.492 31.823 -0.065 0.000 0.651 327 V HN 0.596 nan 8.190 nan 0.000 0.450 328 T N -0.552 113.992 114.554 -0.016 0.000 2.803 328 T HA -0.190 4.165 4.350 0.009 0.000 0.269 328 T C 1.977 176.675 174.700 -0.004 0.000 1.052 328 T CA 1.399 63.493 62.100 -0.009 0.000 1.136 328 T CB -0.234 68.629 68.868 -0.008 0.000 0.864 328 T HN 0.458 nan 8.240 nan 0.000 0.467 329 R N 0.730 121.228 120.500 -0.003 0.000 2.200 329 R HA 0.311 4.657 4.340 0.009 0.000 0.208 329 R C 1.111 177.417 176.300 0.010 0.000 1.033 329 R CA 0.028 56.129 56.100 0.002 0.000 1.000 329 R CB 0.010 30.311 30.300 0.002 0.000 0.906 329 R HN 0.255 nan 8.270 nan 0.000 0.462 330 A N 1.397 124.224 122.820 0.011 0.000 2.407 330 A HA 0.114 4.439 4.320 0.009 0.000 0.248 330 A C 0.536 178.133 177.584 0.021 0.000 1.082 330 A CA 0.004 52.058 52.037 0.029 0.000 0.785 330 A CB 0.527 19.548 19.000 0.034 0.000 1.020 330 A HN 0.148 nan 8.150 nan 0.000 0.489 331 K N -0.080 120.335 120.400 0.025 0.000 2.391 331 K HA 0.126 4.451 4.320 0.009 0.000 0.197 331 K C 0.329 176.918 176.600 -0.018 0.000 1.087 331 K CA 0.283 56.571 56.287 0.002 0.000 1.012 331 K CB 0.743 33.240 32.500 -0.004 0.000 0.925 331 K HN 0.810 nan 8.250 nan 0.000 0.547 332 Q N 1.030 120.825 119.800 -0.008 0.000 2.359 332 Q HA 0.472 4.817 4.340 0.009 0.000 0.274 332 Q C -1.683 174.362 176.000 0.075 0.000 1.074 332 Q CA -0.533 55.235 55.803 -0.058 0.000 0.810 332 Q CB 1.916 30.487 28.738 -0.279 0.000 1.342 332 Q HN 0.041 nan 8.270 nan 0.000 0.427 333 I N 3.014 123.631 120.570 0.079 0.000 2.499 333 I HA 0.429 4.605 4.170 0.009 0.000 0.288 333 I C -0.997 175.238 176.117 0.198 0.000 1.048 333 I CA -1.029 60.366 61.300 0.159 0.000 1.062 333 I CB 2.230 40.283 38.000 0.087 0.000 1.238 333 I HN 0.332 nan 8.210 nan 0.000 0.426 334 V N 5.329 125.432 119.914 0.316 0.000 2.444 334 V HA 0.365 4.490 4.120 0.009 0.000 0.294 334 V C -1.276 175.007 176.094 0.315 0.000 1.022 334 V CA -0.421 62.066 62.300 0.312 0.000 0.850 334 V CB 1.941 34.016 31.823 0.419 0.000 0.992 334 V HN 0.650 nan 8.190 nan 0.000 0.426 335 W N 6.366 127.705 121.300 0.066 0.000 2.475 335 W HA 0.558 5.223 4.660 0.008 0.000 0.320 335 W C -0.805 175.732 176.519 0.030 0.000 1.022 335 W CA -1.278 56.076 57.345 0.014 0.000 1.240 335 W CB 1.263 30.706 29.460 -0.027 0.000 1.328 335 W HN 0.488 nan 8.180 nan 0.000 0.439 336 N N 3.792 122.713 118.700 0.367 0.000 2.461 336 N HA 0.550 5.296 4.740 0.009 0.000 0.284 336 N C -0.490 175.114 175.510 0.157 0.000 1.049 336 N CA 0.419 53.557 53.050 0.146 0.000 0.889 336 N CB 1.879 40.439 38.487 0.121 0.000 1.365 336 N HN 0.776 nan 8.380 nan 0.000 0.499 337 G N 3.152 111.979 108.800 0.044 0.000 2.674 337 G HA2 -0.121 3.844 3.960 0.009 0.000 0.686 337 G HA3 -0.121 3.844 3.960 0.009 0.000 0.686 337 G C -3.267 171.747 174.900 0.190 0.000 1.195 337 G CA -1.080 44.081 45.100 0.102 0.000 0.776 337 G HN 0.368 nan 8.290 nan 0.000 0.654 338 P HA 0.413 nan 4.420 nan 0.000 0.277 338 P C 1.120 178.608 177.300 0.313 0.000 1.240 338 P CA 0.305 63.592 63.100 0.312 0.000 0.798 338 P CB 1.464 33.439 31.700 0.458 0.000 0.979 339 V N -1.111 119.010 119.914 0.346 0.000 3.650 339 V HA 0.528 4.654 4.120 0.009 0.000 0.271 339 V C 0.581 176.853 176.094 0.296 0.000 1.281 339 V CA 0.853 63.314 62.300 0.268 0.000 1.120 339 V CB -0.504 31.456 31.823 0.229 0.000 0.856 339 V HN 0.708 nan 8.190 nan 0.000 0.443 340 G N -0.793 108.214 108.800 0.344 0.000 2.623 340 G HA2 0.471 4.436 3.960 0.009 0.000 0.290 340 G HA3 0.471 4.436 3.960 0.009 0.000 0.290 340 G C -1.012 174.102 174.900 0.358 0.000 1.437 340 G CA -0.136 45.177 45.100 0.355 0.000 0.798 340 G HN 0.271 nan 8.290 nan 0.000 0.488 341 V N 2.307 122.373 119.914 0.253 0.000 1.959 341 V HA 0.094 4.219 4.120 0.009 0.000 0.242 341 V C 1.381 177.527 176.094 0.086 0.000 1.613 341 V CA 0.268 62.588 62.300 0.034 0.000 1.566 341 V CB -1.933 29.812 31.823 -0.131 0.000 1.547 341 V HN 0.640 nan 8.190 nan 0.000 0.503 342 F N -0.052 119.946 119.950 0.080 0.000 2.641 342 F HA 0.064 4.596 4.527 0.009 0.000 0.298 342 F C 1.541 177.389 175.800 0.079 0.000 1.146 342 F CA 0.524 58.592 58.000 0.114 0.000 1.464 342 F CB -0.498 38.564 39.000 0.104 0.000 1.101 342 F HN 0.331 nan 8.300 nan 0.000 0.585 343 E N -0.387 119.533 120.200 -0.467 0.000 2.347 343 E HA -0.096 4.259 4.350 0.009 0.000 0.196 343 E C -0.256 176.406 176.600 0.104 0.000 1.008 343 E CA 0.371 56.584 56.400 -0.311 0.000 0.852 343 E CB 0.015 29.409 29.700 -0.510 0.000 0.783 343 E HN 0.359 nan 8.360 nan 0.000 0.505 344 W N 0.674 122.009 121.300 0.058 0.000 2.411 344 W HA 0.219 4.885 4.660 0.010 0.000 0.317 344 W C 0.984 177.560 176.519 0.095 0.000 1.030 344 W CA -1.453 55.956 57.345 0.107 0.000 1.239 344 W CB 1.197 30.810 29.460 0.255 0.000 1.304 344 W HN -0.080 nan 8.180 nan 0.000 0.437 345 E N 3.140 123.469 120.200 0.214 0.000 2.110 345 E HA -0.158 4.197 4.350 0.009 0.000 0.193 345 E C 2.128 178.731 176.600 0.005 0.000 0.988 345 E CA 2.096 58.561 56.400 0.109 0.000 0.804 345 E CB 0.047 29.784 29.700 0.061 0.000 0.745 345 E HN 0.438 nan 8.360 nan 0.000 0.458 346 A N -0.559 122.151 122.820 -0.182 0.000 2.032 346 A HA -0.152 4.173 4.320 0.009 0.000 0.221 346 A C 1.372 178.631 177.584 -0.542 0.000 1.165 346 A CA 1.475 53.214 52.037 -0.496 0.000 0.645 346 A CB -0.617 17.828 19.000 -0.925 0.000 0.807 346 A HN 0.364 nan 8.150 nan 0.000 0.453 347 F N -2.190 117.905 119.950 0.241 0.000 2.735 347 F HA 0.490 5.022 4.527 0.009 0.000 0.304 347 F C 1.658 177.613 175.800 0.259 0.000 1.119 347 F CA 0.257 58.413 58.000 0.260 0.000 1.280 347 F CB 0.399 39.585 39.000 0.309 0.000 0.994 347 F HN 0.164 nan 8.300 nan 0.000 0.520 348 A N -0.065 122.939 122.820 0.306 0.000 2.220 348 A HA 0.142 4.467 4.320 0.009 0.000 0.211 348 A C 2.142 179.858 177.584 0.220 0.000 1.176 348 A CA 0.044 52.267 52.037 0.310 0.000 0.834 348 A CB -0.180 18.991 19.000 0.284 0.000 0.868 348 A HN 0.259 nan 8.150 nan 0.000 0.488 349 R N -0.213 120.390 120.500 0.173 0.000 2.091 349 R HA -0.125 4.220 4.340 0.009 0.000 0.238 349 R C 2.320 178.694 176.300 0.124 0.000 1.136 349 R CA 1.378 57.551 56.100 0.123 0.000 0.959 349 R CB -0.472 29.881 30.300 0.088 0.000 0.856 349 R HN 0.506 nan 8.270 nan 0.000 0.437 350 G N -0.105 108.789 108.800 0.156 0.000 2.421 350 G HA2 -0.260 3.706 3.960 0.009 0.000 0.216 350 G HA3 -0.260 3.706 3.960 0.009 0.000 0.216 350 G C 1.352 176.358 174.900 0.177 0.000 1.171 350 G CA 1.303 46.494 45.100 0.152 0.000 0.775 350 G HN 0.253 nan 8.290 nan 0.000 0.543 351 T N 0.860 115.539 114.554 0.208 0.000 2.708 351 T HA -0.082 4.273 4.350 0.009 0.000 0.266 351 T C 2.355 177.146 174.700 0.153 0.000 1.037 351 T CA 1.534 63.752 62.100 0.198 0.000 1.146 351 T CB -0.183 68.718 68.868 0.055 0.000 0.865 351 T HN 0.303 nan 8.240 nan 0.000 0.435 352 K N 1.091 121.555 120.400 0.106 0.000 2.057 352 K HA 0.019 4.344 4.320 0.009 0.000 0.207 352 K C 2.671 179.320 176.600 0.082 0.000 1.049 352 K CA 1.174 57.511 56.287 0.083 0.000 0.931 352 K CB -0.290 32.258 32.500 0.079 0.000 0.714 352 K HN 0.285 nan 8.250 nan 0.000 0.440 353 A N 1.407 124.275 122.820 0.079 0.000 1.902 353 A HA -0.159 4.167 4.320 0.009 0.000 0.217 353 A C 2.099 179.712 177.584 0.049 0.000 1.181 353 A CA 1.148 53.218 52.037 0.056 0.000 0.623 353 A CB -0.510 18.515 19.000 0.042 0.000 0.818 353 A HN 0.209 nan 8.150 nan 0.000 0.443 354 L N -1.243 120.014 121.223 0.057 0.000 2.017 354 L HA -0.127 4.218 4.340 0.009 0.000 0.208 354 L C 2.432 179.318 176.870 0.027 0.000 1.073 354 L CA 2.616 57.434 54.840 -0.035 0.000 0.745 354 L CB -0.619 41.325 42.059 -0.191 0.000 0.894 354 L HN 0.435 nan 8.230 nan 0.000 0.432 355 M N -0.274 119.455 119.600 0.215 0.000 2.106 355 M HA -0.242 4.244 4.480 0.009 0.000 0.259 355 M C 1.729 178.098 176.300 0.115 0.000 1.068 355 M CA 1.802 57.252 55.300 0.251 0.000 1.100 355 M CB -0.734 31.968 32.600 0.171 0.000 1.351 355 M HN 0.292 nan 8.290 nan 0.000 0.404 356 D N -0.099 120.345 120.400 0.073 0.000 2.123 356 D HA -0.173 4.473 4.640 0.009 0.000 0.196 356 D C 1.982 178.301 176.300 0.031 0.000 0.992 356 D CA 1.356 55.382 54.000 0.043 0.000 0.833 356 D CB -0.277 40.544 40.800 0.033 0.000 0.954 356 D HN 0.459 nan 8.370 nan 0.000 0.455 357 E N 0.199 120.412 120.200 0.021 0.000 2.072 357 E HA -0.061 4.295 4.350 0.009 0.000 0.190 357 E C 2.460 179.063 176.600 0.006 0.000 0.982 357 E CA 0.248 56.650 56.400 0.002 0.000 0.803 357 E CB -0.264 29.424 29.700 -0.020 0.000 0.755 357 E HN 0.173 nan 8.360 nan 0.000 0.453 358 V N 1.223 121.150 119.914 0.021 0.000 2.407 358 V HA -0.194 3.931 4.120 0.009 0.000 0.248 358 V C 2.562 178.684 176.094 0.047 0.000 1.055 358 V CA 1.142 63.469 62.300 0.046 0.000 1.049 358 V CB -0.462 31.437 31.823 0.127 0.000 0.662 358 V HN 0.050 nan 8.190 nan 0.000 0.455 359 V N -0.327 119.616 119.914 0.048 0.000 2.295 359 V HA -0.280 3.846 4.120 0.009 0.000 0.246 359 V C 2.468 178.574 176.094 0.019 0.000 1.049 359 V CA 2.066 64.385 62.300 0.031 0.000 1.024 359 V CB -0.630 31.210 31.823 0.029 0.000 0.648 359 V HN 0.525 nan 8.190 nan 0.000 0.447 360 K N -0.029 120.381 120.400 0.017 0.000 2.063 360 K HA -0.176 4.150 4.320 0.009 0.000 0.208 360 K C 2.300 178.904 176.600 0.007 0.000 1.048 360 K CA 1.509 57.802 56.287 0.009 0.000 0.928 360 K CB -0.438 32.066 32.500 0.007 0.000 0.713 360 K HN 0.484 nan 8.250 nan 0.000 0.442 361 A N 1.038 123.863 122.820 0.007 0.000 1.908 361 A HA -0.183 4.143 4.320 0.009 0.000 0.218 361 A C 2.220 179.807 177.584 0.006 0.000 1.181 361 A CA 2.222 54.262 52.037 0.005 0.000 0.627 361 A CB -1.064 17.939 19.000 0.005 0.000 0.818 361 A HN 0.307 nan 8.150 nan 0.000 0.445 362 T N 0.345 114.905 114.554 0.010 0.000 2.720 362 T HA -0.145 4.210 4.350 0.009 0.000 0.268 362 T C 2.152 176.855 174.700 0.005 0.000 1.037 362 T CA 1.743 63.848 62.100 0.007 0.000 1.144 362 T CB -0.455 68.419 68.868 0.009 0.000 0.864 362 T HN 0.486 nan 8.240 nan 0.000 0.444 363 S N 1.673 117.375 115.700 0.005 0.000 2.400 363 S HA -0.140 4.335 4.470 0.009 0.000 0.232 363 S C 1.875 176.475 174.600 0.001 0.000 1.025 363 S CA 1.238 59.440 58.200 0.003 0.000 0.993 363 S CB -0.233 62.969 63.200 0.003 0.000 0.808 363 S HN 0.716 nan 8.310 nan 0.000 0.478 364 R N 0.461 120.961 120.500 0.000 0.000 2.388 364 R HA 0.466 4.811 4.340 0.009 0.000 0.247 364 R C 1.113 177.411 176.300 -0.003 0.000 0.931 364 R CA 0.644 56.743 56.100 -0.002 0.000 1.082 364 R CB -0.252 30.047 30.300 -0.002 0.000 1.135 364 R HN 0.221 nan 8.270 nan 0.000 0.525 365 G N -0.187 108.612 108.800 -0.003 0.000 2.184 365 G HA2 -0.286 3.679 3.960 0.009 0.000 0.206 365 G HA3 -0.286 3.679 3.960 0.009 0.000 0.206 365 G C 0.159 175.055 174.900 -0.007 0.000 0.995 365 G CA -0.219 44.877 45.100 -0.006 0.000 0.651 365 G HN 0.445 nan 8.290 nan 0.000 0.511 366 C N 3.097 122.394 119.300 -0.004 0.000 2.648 366 C HA 0.504 4.969 4.460 0.009 0.000 0.419 366 C C 1.282 176.268 174.990 -0.006 0.000 1.352 366 C CA -0.968 58.047 59.018 -0.005 0.000 1.816 366 C CB -0.956 26.785 27.740 0.001 0.000 2.598 366 C HN 0.372 nan 8.230 nan 0.000 0.598 367 I N 6.986 127.545 120.570 -0.019 0.000 2.436 367 I HA 0.179 4.354 4.170 0.009 0.000 0.289 367 I C 0.943 177.051 176.117 -0.015 0.000 1.083 367 I CA 0.804 62.092 61.300 -0.020 0.000 1.372 367 I CB 0.049 38.021 38.000 -0.047 0.000 1.408 367 I HN 0.833 nan 8.210 nan 0.000 0.516 368 T N 5.337 119.887 114.554 -0.007 0.000 2.815 368 T HA 0.711 5.066 4.350 0.009 0.000 0.289 368 T C -0.418 174.268 174.700 -0.023 0.000 1.000 368 T CA -0.617 61.489 62.100 0.010 0.000 0.958 368 T CB 1.062 69.948 68.868 0.031 0.000 0.944 368 T HN 0.301 nan 8.240 nan 0.000 0.442 369 I N 4.885 125.451 120.570 -0.007 0.000 2.355 369 I HA 0.418 4.593 4.170 0.009 0.000 0.288 369 I C -0.478 175.648 176.117 0.015 0.000 0.999 369 I CA -1.168 60.094 61.300 -0.065 0.000 1.163 369 I CB 1.322 39.248 38.000 -0.124 0.000 1.316 369 I HN 0.490 nan 8.210 nan 0.000 0.454 370 I N 4.482 125.010 120.570 -0.071 0.000 2.562 370 I HA 0.597 4.773 4.170 0.009 0.000 0.301 370 I C 0.778 176.838 176.117 -0.097 0.000 1.003 370 I CA -0.283 60.962 61.300 -0.091 0.000 1.127 370 I CB 1.274 39.153 38.000 -0.202 0.000 1.304 370 I HN 0.669 nan 8.210 nan 0.000 0.446 371 G N 3.015 111.769 108.800 -0.076 0.000 2.851 371 G HA2 0.603 4.569 3.960 0.009 0.000 0.208 371 G HA3 0.603 4.569 3.960 0.009 0.000 0.208 371 G C 0.071 174.934 174.900 -0.060 0.000 1.894 371 G CA 0.140 45.247 45.100 0.013 0.000 0.732 371 G HN 0.782 nan 8.290 nan 0.000 0.802 387 K N 0.181 120.573 120.400 -0.012 0.000 2.525 387 K HA 0.146 4.471 4.320 0.009 0.000 0.192 387 K C 0.801 177.398 176.600 -0.005 0.000 1.029 387 K CA 0.487 56.770 56.287 -0.005 0.000 1.029 387 K CB 0.517 33.016 32.500 -0.002 0.000 0.814 387 K HN 0.333 nan 8.250 nan 0.000 0.503 388 V N -4.467 115.436 119.914 -0.018 0.000 3.160 388 V HA 0.352 4.478 4.120 0.009 0.000 0.310 388 V C 1.203 177.275 176.094 -0.035 0.000 1.181 388 V CA -0.823 61.464 62.300 -0.021 0.000 1.047 388 V CB 1.901 33.705 31.823 -0.030 0.000 1.068 388 V HN -0.129 nan 8.190 nan 0.000 0.441 389 S N 0.229 115.907 115.700 -0.038 0.000 2.348 389 S HA -0.086 4.390 4.470 0.009 0.000 0.221 389 S C 0.521 175.042 174.600 -0.133 0.000 1.033 389 S CA 2.257 60.434 58.200 -0.039 0.000 1.010 389 S CB -0.433 62.759 63.200 -0.014 0.000 0.891 389 S HN 1.105 nan 8.310 nan 0.000 0.442 390 H N -0.265 118.572 119.070 -0.388 0.000 3.017 390 H HA 0.498 5.061 4.556 0.013 0.000 0.340 390 H C -1.622 173.499 175.328 -0.346 0.000 1.014 390 H CA -0.645 55.050 56.048 -0.587 0.000 1.341 390 H CB 0.965 29.959 29.762 -1.280 0.000 1.739 390 H HN -0.084 nan 8.280 nan 0.000 0.506 391 V N 4.632 124.206 119.914 -0.566 0.000 2.334 391 V HA 0.224 4.350 4.120 0.009 0.000 0.267 391 V C 0.678 176.355 176.094 -0.696 0.000 1.040 391 V CA -0.456 61.561 62.300 -0.473 0.000 0.866 391 V CB 0.771 32.441 31.823 -0.255 0.000 1.019 391 V HN 0.858 nan 8.190 nan 0.000 0.468 392 S N 3.531 118.877 115.700 -0.589 0.000 2.562 392 S HA 0.068 4.544 4.470 0.009 0.000 0.281 392 S C 1.535 176.116 174.600 -0.031 0.000 1.333 392 S CA 0.191 58.239 58.200 -0.254 0.000 1.052 392 S CB 0.857 64.186 63.200 0.214 0.000 0.884 392 S HN 1.000 nan 8.310 nan 0.000 0.506 393 T N 1.806 116.429 114.554 0.114 0.000 3.113 393 T HA 0.230 4.585 4.350 0.009 0.000 0.256 393 T C 0.802 175.647 174.700 0.241 0.000 1.131 393 T CA 0.190 62.395 62.100 0.175 0.000 1.074 393 T CB -0.142 68.861 68.868 0.225 0.000 0.944 393 T HN 0.607 nan 8.240 nan 0.000 0.516 394 G N -0.127 108.892 108.800 0.365 0.000 2.329 394 G HA2 0.547 4.513 3.960 0.009 0.000 0.309 394 G HA3 0.547 4.513 3.960 0.009 0.000 0.309 394 G C 0.702 175.654 174.900 0.086 0.000 1.110 394 G CA -0.315 44.910 45.100 0.208 0.000 0.923 394 G HN 0.286 nan 8.290 nan 0.000 0.430 395 G N 2.280 111.080 108.800 -0.000 0.000 2.658 395 G HA2 0.218 4.184 3.960 0.009 0.000 0.217 395 G HA3 0.218 4.184 3.960 0.009 0.000 0.217 395 G C 1.725 176.539 174.900 -0.145 0.000 1.319 395 G CA 0.974 46.051 45.100 -0.038 0.000 0.885 395 G HN 0.820 nan 8.290 nan 0.000 0.553 396 G N 0.952 109.620 108.800 -0.219 0.000 2.418 396 G HA2 0.057 4.022 3.960 0.009 0.000 0.217 396 G HA3 0.057 4.022 3.960 0.009 0.000 0.217 396 G C 2.031 176.461 174.900 -0.782 0.000 1.158 396 G CA 1.725 46.574 45.100 -0.419 0.000 0.771 396 G HN 0.708 nan 8.290 nan 0.000 0.545 397 A N 1.105 123.359 122.820 -0.944 0.000 1.972 397 A HA -0.000 4.325 4.320 0.009 0.000 0.219 397 A C 2.729 179.998 177.584 -0.526 0.000 1.169 397 A CA 2.483 54.013 52.037 -0.845 0.000 0.635 397 A CB -0.620 17.899 19.000 -0.801 0.000 0.810 397 A HN 0.732 nan 8.150 nan 0.000 0.446 398 S N -0.729 114.747 115.700 -0.374 0.000 2.395 398 S HA -0.064 4.411 4.470 0.009 0.000 0.225 398 S C 1.841 176.249 174.600 -0.320 0.000 1.027 398 S CA 1.184 59.162 58.200 -0.371 0.000 0.965 398 S CB -0.527 62.530 63.200 -0.239 0.000 0.812 398 S HN 0.261 nan 8.310 nan 0.000 0.482 399 L N 2.215 123.303 121.223 -0.224 0.000 2.012 399 L HA -0.070 4.275 4.340 0.009 0.000 0.210 399 L C 2.774 179.552 176.870 -0.154 0.000 1.073 399 L CA 1.997 56.747 54.840 -0.150 0.000 0.748 399 L CB -0.738 41.244 42.059 -0.129 0.000 0.891 399 L HN 0.359 nan 8.230 nan 0.000 0.431 400 E N -0.719 119.356 120.200 -0.208 0.000 2.118 400 E HA -0.254 4.101 4.350 0.009 0.000 0.195 400 E C 2.313 178.847 176.600 -0.110 0.000 0.992 400 E CA 1.315 57.628 56.400 -0.144 0.000 0.804 400 E CB -0.285 29.328 29.700 -0.145 0.000 0.741 400 E HN 0.503 nan 8.360 nan 0.000 0.458 401 L N 0.570 121.701 121.223 -0.154 0.000 2.131 401 L HA -0.161 4.185 4.340 0.009 0.000 0.210 401 L C 2.406 179.240 176.870 -0.061 0.000 1.092 401 L CA 0.700 55.478 54.840 -0.104 0.000 0.759 401 L CB -0.174 41.777 42.059 -0.180 0.000 0.903 401 L HN 0.168 nan 8.230 nan 0.000 0.435 402 L N -0.774 120.398 121.223 -0.084 0.000 2.240 402 L HA -0.116 4.229 4.340 0.009 0.000 0.211 402 L C 1.688 178.564 176.870 0.009 0.000 1.106 402 L CA 0.726 55.564 54.840 -0.002 0.000 0.793 402 L CB -0.190 41.874 42.059 0.009 0.000 0.927 402 L HN 0.282 nan 8.230 nan 0.000 0.446 403 E N 0.199 120.390 120.200 -0.014 0.000 2.445 403 E HA 0.098 4.453 4.350 0.009 0.000 0.189 403 E C 1.198 177.800 176.600 0.004 0.000 1.069 403 E CA 0.443 56.841 56.400 -0.004 0.000 0.871 403 E CB 0.147 29.838 29.700 -0.014 0.000 0.991 403 E HN 0.456 nan 8.360 nan 0.000 0.481 404 G N 2.294 111.100 108.800 0.011 0.000 2.168 404 G HA2 -0.327 3.638 3.960 0.009 0.000 0.257 404 G HA3 -0.327 3.638 3.960 0.009 0.000 0.257 404 G C 0.087 174.996 174.900 0.014 0.000 0.997 404 G CA 0.383 45.495 45.100 0.020 0.000 0.708 404 G HN 0.202 nan 8.290 nan 0.000 0.520 405 K N -0.126 120.275 120.400 0.003 0.000 2.087 405 K HA 0.593 4.918 4.320 0.009 0.000 0.255 405 K C 0.947 177.552 176.600 0.009 0.000 0.988 405 K CA -0.343 55.946 56.287 0.003 0.000 0.915 405 K CB 1.983 34.480 32.500 -0.006 0.000 1.043 405 K HN 0.421 nan 8.250 nan 0.000 0.457 406 V N -0.322 119.599 119.914 0.012 0.000 2.775 406 V HA 0.269 4.394 4.120 0.009 0.000 0.299 406 V C -0.094 176.008 176.094 0.014 0.000 1.062 406 V CA -0.732 61.579 62.300 0.017 0.000 1.063 406 V CB 0.167 32.000 31.823 0.017 0.000 0.994 406 V HN 0.510 nan 8.190 nan 0.000 0.483 407 L N 5.174 126.410 121.223 0.022 0.000 2.277 407 L HA 0.380 4.725 4.340 0.009 0.000 0.284 407 L C -1.583 175.296 176.870 0.015 0.000 1.028 407 L CA -1.553 53.296 54.840 0.015 0.000 0.835 407 L CB 1.694 43.768 42.059 0.023 0.000 1.215 407 L HN 0.449 nan 8.230 nan 0.000 0.425 408 P HA -0.195 nan 4.420 nan 0.000 0.216 408 P C 1.606 178.912 177.300 0.009 0.000 1.157 408 P CA 1.421 64.518 63.100 -0.005 0.000 0.880 408 P CB 0.263 31.943 31.700 -0.034 0.000 0.791 409 G N -0.678 108.123 108.800 0.002 0.000 2.469 409 G HA2 -0.257 3.708 3.960 0.009 0.000 0.220 409 G HA3 -0.257 3.708 3.960 0.009 0.000 0.220 409 G C 1.576 176.518 174.900 0.070 0.000 1.136 409 G CA 0.958 46.081 45.100 0.038 0.000 0.759 409 G HN 0.203 nan 8.290 nan 0.000 0.562 410 V N 0.676 120.630 119.914 0.066 0.000 2.346 410 V HA -0.077 4.048 4.120 0.009 0.000 0.244 410 V C 2.423 178.555 176.094 0.064 0.000 1.037 410 V CA 1.909 64.257 62.300 0.080 0.000 1.029 410 V CB -0.376 31.504 31.823 0.094 0.000 0.663 410 V HN 0.349 nan 8.190 nan 0.000 0.454 411 D N 0.814 121.243 120.400 0.048 0.000 2.158 411 D HA -0.193 4.452 4.640 0.009 0.000 0.197 411 D C 1.920 178.242 176.300 0.037 0.000 0.995 411 D CA 1.629 55.651 54.000 0.037 0.000 0.846 411 D CB -0.095 40.721 40.800 0.026 0.000 0.941 411 D HN 0.409 nan 8.370 nan 0.000 0.456 412 A N -0.435 122.410 122.820 0.041 0.000 2.235 412 A HA 0.138 4.463 4.320 0.009 0.000 0.208 412 A C 0.944 178.562 177.584 0.057 0.000 1.172 412 A CA -0.066 51.993 52.037 0.036 0.000 0.786 412 A CB -0.405 18.611 19.000 0.026 0.000 0.804 412 A HN 0.257 nan 8.150 nan 0.000 0.479 413 L N 1.338 122.608 121.223 0.078 0.000 2.483 413 L HA 0.114 4.459 4.340 0.009 0.000 0.275 413 L C 1.054 177.963 176.870 0.063 0.000 1.220 413 L CA -0.274 54.621 54.840 0.092 0.000 0.833 413 L CB 0.650 42.761 42.059 0.086 0.000 1.102 413 L HN 0.417 nan 8.230 nan 0.000 0.490 414 S N 1.555 117.295 115.700 0.067 0.000 2.580 414 S HA 0.251 4.727 4.470 0.009 0.000 0.274 414 S C -0.105 174.518 174.600 0.039 0.000 1.329 414 S CA -1.069 57.157 58.200 0.045 0.000 1.036 414 S CB 0.758 63.985 63.200 0.044 0.000 0.919 414 S HN 0.521 nan 8.310 nan 0.000 0.515 415 N N 1.394 120.112 118.700 0.029 0.000 2.483 415 N HA 0.405 5.151 4.740 0.009 0.000 0.269 415 N C 0.280 175.805 175.510 0.024 0.000 1.209 415 N CA -0.369 52.696 53.050 0.026 0.000 0.969 415 N CB 0.487 38.986 38.487 0.020 0.000 1.173 415 N HN 0.688 nan 8.380 nan 0.000 0.475 416 I N 0.000 120.583 120.570 0.022 0.000 2.984 416 I HA 0.000 4.175 4.170 0.009 0.000 0.288 416 I CA 0.000 61.312 61.300 0.020 0.000 1.566 416 I CB 0.000 38.011 38.000 0.019 0.000 1.214 416 I HN 0.000 nan 8.210 nan 0.000 0.494