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 1q14_1_A DATA FIRST_RESID -3 DATA SEQUENCE GMASMSVSTA STEMSVRKIA AHMKSNPNAK VIFMVGAGIS TSCGXXXXXX DATA SEQUENCE XXXXXXXXLA RLKLPYPEAV FDVDFFQSDP LPFYTLAKEL YPGNFRPSKF DATA SEQUENCE HYLLKLFQDK DVLKRVYTQN IDTLERQAGV KDDLIIEAHG SFAHCHCIGC DATA SEQUENCE GKVYPPQVFK SKLAEHPIKD FVKCDVCGEL VKPAIVFFGE DLPDSFSETW DATA SEQUENCE LNDSEWLREK XXXXXXXXQQ PLVIVVGTSL AVYPFASLPE EIPRKVKRVL DATA SEQUENCE CNLETVGDFK ANKRPTDLIV HQYSDEFAEQ LVEELGWQED FEKILTAQXX DATA SEQUENCE XXXXXKEQLL EIVHDLEN 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -3 G C 0.000 174.908 174.900 0.014 0.000 0.946 -3 G CA 0.000 45.105 45.100 0.008 0.000 0.502 -2 M N 1.029 120.636 119.600 0.012 0.000 2.619 -2 M HA 0.145 4.626 4.480 0.001 0.000 0.251 -2 M C 1.758 178.063 176.300 0.008 0.000 1.106 -2 M CA 1.308 56.615 55.300 0.013 0.000 1.086 -2 M CB 0.450 33.056 32.600 0.010 0.000 1.465 -2 M HN 0.629 nan 8.290 nan 0.000 0.506 -1 A N -0.053 122.770 122.820 0.006 0.000 2.589 -1 A HA 0.246 4.566 4.320 0.001 0.000 0.283 -1 A C 0.708 178.294 177.584 0.004 0.000 1.187 -1 A CA -0.417 51.622 52.037 0.004 0.000 0.957 -1 A CB 0.060 19.060 19.000 0.001 0.000 1.175 -1 A HN 0.342 nan 8.150 nan 0.000 0.532 0 S N -0.296 115.407 115.700 0.006 0.000 2.586 0 S HA 0.551 5.022 4.470 0.001 0.000 0.274 0 S C 0.325 174.929 174.600 0.007 0.000 1.281 0 S CA -0.463 57.740 58.200 0.005 0.000 1.035 0 S CB 0.503 63.707 63.200 0.006 0.000 0.962 0 S HN 0.450 nan 8.310 nan 0.000 0.512 1 M N 3.585 123.188 119.600 0.005 0.000 2.261 1 M HA 0.125 4.606 4.480 0.001 0.000 0.350 1 M C -0.214 176.090 176.300 0.007 0.000 1.343 1 M CA 0.715 56.019 55.300 0.006 0.000 1.003 1 M CB -0.306 32.297 32.600 0.004 0.000 1.848 1 M HN 1.092 nan 8.290 nan 0.000 0.456 2 S N 3.506 119.211 115.700 0.008 0.000 2.615 2 S HA 0.735 5.205 4.470 0.001 0.000 0.269 2 S C -1.163 173.442 174.600 0.008 0.000 1.161 2 S CA -1.190 57.016 58.200 0.009 0.000 0.817 2 S CB 1.682 64.889 63.200 0.012 0.000 1.131 2 S HN 0.537 nan 8.310 nan 0.000 0.467 3 V N 2.101 122.018 119.914 0.006 0.000 2.628 3 V HA 0.466 4.586 4.120 0.001 0.000 0.306 3 V C 1.149 177.243 176.094 0.000 0.000 1.045 3 V CA -0.378 61.924 62.300 0.003 0.000 0.905 3 V CB 1.789 33.612 31.823 0.001 0.000 0.997 3 V HN 1.104 nan 8.190 nan 0.000 0.436 4 S N 2.743 118.444 115.700 0.002 0.000 2.404 4 S HA -0.176 4.295 4.470 0.001 0.000 0.216 4 S C 1.830 176.413 174.600 -0.029 0.000 1.039 4 S CA 2.090 60.290 58.200 -0.000 0.000 1.062 4 S CB -0.290 62.916 63.200 0.011 0.000 1.046 4 S HN 0.896 nan 8.310 nan 0.000 0.415 5 T N 1.581 116.110 114.554 -0.042 0.000 2.852 5 T HA 0.462 4.812 4.350 0.001 0.000 0.256 5 T C 0.966 175.610 174.700 -0.094 0.000 1.038 5 T CA 0.740 62.776 62.100 -0.107 0.000 1.141 5 T CB -0.808 68.009 68.868 -0.086 0.000 0.869 5 T HN 0.814 nan 8.240 nan 0.000 0.439 6 A N 1.469 124.264 122.820 -0.042 0.000 6.923 6 A HA -0.046 4.275 4.320 0.001 0.000 0.267 6 A C 0.648 178.216 177.584 -0.027 0.000 2.116 6 A CA 0.271 52.292 52.037 -0.026 0.000 0.821 6 A CB -1.556 17.432 19.000 -0.021 0.000 1.086 6 A HN 1.109 nan 8.150 nan 0.000 0.409 7 S N -0.464 115.232 115.700 -0.008 0.000 2.565 7 S HA 0.496 4.967 4.470 0.001 0.000 0.274 7 S C 1.268 175.870 174.600 0.003 0.000 1.309 7 S CA 0.534 58.736 58.200 0.003 0.000 1.043 7 S CB 1.034 64.242 63.200 0.013 0.000 0.939 7 S HN 1.591 nan 8.310 nan 0.000 0.504 8 T N 3.088 117.649 114.554 0.012 0.000 2.649 8 T HA -0.185 4.166 4.350 0.001 0.000 0.268 8 T C 1.450 176.177 174.700 0.046 0.000 1.036 8 T CA 2.387 64.506 62.100 0.031 0.000 1.157 8 T CB -0.700 68.201 68.868 0.055 0.000 0.861 8 T HN 0.800 nan 8.240 nan 0.000 0.445 9 E N 0.690 120.912 120.200 0.038 0.000 2.058 9 E HA -0.101 4.250 4.350 0.001 0.000 0.194 9 E C 2.057 178.672 176.600 0.025 0.000 0.997 9 E CA 1.061 57.480 56.400 0.033 0.000 0.801 9 E CB -0.434 29.281 29.700 0.026 0.000 0.746 9 E HN 0.541 nan 8.360 nan 0.000 0.450 10 M N -0.087 119.525 119.600 0.019 0.000 2.175 10 M HA -0.135 4.346 4.480 0.001 0.000 0.264 10 M C 1.887 178.199 176.300 0.021 0.000 1.063 10 M CA 1.417 56.726 55.300 0.015 0.000 1.119 10 M CB 0.103 32.709 32.600 0.010 0.000 1.377 10 M HN -0.002 nan 8.290 nan 0.000 0.415 11 S N 0.117 115.830 115.700 0.022 0.000 2.356 11 S HA -0.134 4.337 4.470 0.001 0.000 0.223 11 S C 1.776 176.417 174.600 0.068 0.000 1.032 11 S CA 1.626 59.844 58.200 0.030 0.000 1.005 11 S CB -0.527 62.677 63.200 0.006 0.000 0.867 11 S HN 0.434 nan 8.310 nan 0.000 0.449 12 V N 1.813 121.778 119.914 0.086 0.000 2.407 12 V HA -0.156 3.965 4.120 0.001 0.000 0.248 12 V C 2.493 178.606 176.094 0.032 0.000 1.055 12 V CA 1.593 63.947 62.300 0.090 0.000 1.049 12 V CB -0.595 31.269 31.823 0.069 0.000 0.662 12 V HN 0.354 nan 8.190 nan 0.000 0.455 13 R N -0.058 120.454 120.500 0.020 0.000 2.081 13 R HA -0.138 4.202 4.340 0.001 0.000 0.235 13 R C 2.433 178.740 176.300 0.013 0.000 1.131 13 R CA 1.417 57.518 56.100 0.002 0.000 0.960 13 R CB -0.226 30.075 30.300 0.001 0.000 0.856 13 R HN 0.501 nan 8.270 nan 0.000 0.436 14 K N 0.199 120.617 120.400 0.030 0.000 2.097 14 K HA -0.095 4.225 4.320 0.001 0.000 0.206 14 K C 2.040 178.684 176.600 0.074 0.000 1.049 14 K CA 1.126 57.440 56.287 0.046 0.000 0.933 14 K CB -0.068 32.458 32.500 0.044 0.000 0.717 14 K HN 0.171 nan 8.250 nan 0.000 0.442 15 I N 0.925 121.538 120.570 0.071 0.000 2.202 15 I HA -0.265 3.905 4.170 0.001 0.000 0.242 15 I C 2.513 178.675 176.117 0.076 0.000 1.091 15 I CA 1.098 62.450 61.300 0.086 0.000 1.368 15 I CB -0.343 37.727 38.000 0.117 0.000 1.058 15 I HN 0.136 nan 8.210 nan 0.000 0.410 16 A N 0.717 123.544 122.820 0.012 0.000 1.902 16 A HA -0.175 4.146 4.320 0.001 0.000 0.217 16 A C 2.540 180.103 177.584 -0.034 0.000 1.181 16 A CA 1.847 53.848 52.037 -0.060 0.000 0.623 16 A CB -0.890 18.038 19.000 -0.119 0.000 0.818 16 A HN 0.434 nan 8.150 nan 0.000 0.443 17 A N -0.947 121.871 122.820 -0.002 0.000 1.865 17 A HA -0.283 4.037 4.320 0.001 0.000 0.217 17 A C 2.169 179.767 177.584 0.023 0.000 1.191 17 A CA 1.961 53.998 52.037 -0.000 0.000 0.623 17 A CB -1.077 17.930 19.000 0.011 0.000 0.826 17 A HN 0.742 nan 8.150 nan 0.000 0.444 18 H N -0.290 118.771 119.070 -0.014 0.000 2.387 18 H HA -0.090 4.467 4.556 0.001 0.000 0.299 18 H C 1.927 177.253 175.328 -0.003 0.000 1.099 18 H CA 2.225 58.273 56.048 -0.001 0.000 1.315 18 H CB -0.235 29.538 29.762 0.017 0.000 1.380 18 H HN 0.509 nan 8.280 nan 0.000 0.513 19 M N 0.110 119.818 119.600 0.181 0.000 2.200 19 M HA -0.099 4.382 4.480 0.001 0.000 0.265 19 M C 2.433 178.731 176.300 -0.004 0.000 1.066 19 M CA 1.241 56.607 55.300 0.109 0.000 1.127 19 M CB 0.045 32.665 32.600 0.034 0.000 1.379 19 M HN 0.131 nan 8.290 nan 0.000 0.420 20 K N 0.247 120.619 120.400 -0.048 0.000 2.057 20 K HA -0.086 4.234 4.320 0.001 0.000 0.206 20 K C 1.855 178.425 176.600 -0.050 0.000 1.050 20 K CA 1.789 58.041 56.287 -0.058 0.000 0.935 20 K CB -0.251 32.206 32.500 -0.072 0.000 0.715 20 K HN 0.335 nan 8.250 nan 0.000 0.439 21 S N 0.238 115.891 115.700 -0.077 0.000 2.631 21 S HA 0.100 4.570 4.470 0.001 0.000 0.217 21 S C 0.511 175.036 174.600 -0.125 0.000 0.958 21 S CA -0.168 57.975 58.200 -0.094 0.000 0.920 21 S CB 0.053 63.188 63.200 -0.109 0.000 0.776 21 S HN 0.126 nan 8.310 nan 0.000 0.517 22 N N 2.613 121.245 118.700 -0.113 0.000 2.646 22 N HA 0.278 5.019 4.740 0.001 0.000 0.303 22 N C -3.041 172.471 175.510 0.004 0.000 1.921 22 N CA -0.848 52.146 53.050 -0.093 0.000 0.872 22 N CB 1.614 39.982 38.487 -0.200 0.000 1.327 22 N HN 0.392 nan 8.380 nan 0.000 0.492 23 P HA 0.117 nan 4.420 nan 0.000 0.273 23 P C -0.139 177.196 177.300 0.058 0.000 1.250 23 P CA 0.325 63.454 63.100 0.048 0.000 0.793 23 P CB 0.880 32.604 31.700 0.041 0.000 1.011 24 N N -2.628 116.119 118.700 0.079 0.000 2.741 24 N HA -0.171 4.569 4.740 0.001 0.000 0.250 24 N C -0.513 175.068 175.510 0.118 0.000 1.115 24 N CA 0.385 53.488 53.050 0.089 0.000 0.724 24 N CB -1.410 37.114 38.487 0.061 0.000 1.090 24 N HN 0.637 nan 8.380 nan 0.000 0.558 25 A N 0.463 123.369 122.820 0.143 0.000 2.340 25 A HA 0.580 4.901 4.320 0.001 0.000 0.297 25 A C 0.020 177.765 177.584 0.269 0.000 1.195 25 A CA -0.559 51.591 52.037 0.189 0.000 0.769 25 A CB 1.023 20.117 19.000 0.156 0.000 1.163 25 A HN 0.090 nan 8.150 nan 0.000 0.472 26 K N 0.356 120.996 120.400 0.400 0.000 2.138 26 K HA 0.579 4.900 4.320 0.001 0.000 0.251 26 K C -0.270 176.574 176.600 0.407 0.000 1.015 26 K CA -0.008 56.513 56.287 0.389 0.000 0.917 26 K CB 0.948 33.649 32.500 0.335 0.000 1.021 26 K HN 0.391 nan 8.250 nan 0.000 0.485 27 V N 2.433 122.546 119.914 0.331 0.000 2.604 27 V HA 0.450 4.570 4.120 0.001 0.000 0.305 27 V C -0.257 175.926 176.094 0.147 0.000 1.043 27 V CA -0.838 61.592 62.300 0.217 0.000 0.888 27 V CB 1.611 33.550 31.823 0.195 0.000 0.995 27 V HN 0.539 nan 8.190 nan 0.000 0.429 28 I N 3.895 124.513 120.570 0.080 0.000 2.377 28 I HA 0.487 4.658 4.170 0.001 0.000 0.293 28 I C -0.947 175.170 176.117 0.001 0.000 0.987 28 I CA -0.202 61.191 61.300 0.154 0.000 1.185 28 I CB 1.489 39.647 38.000 0.265 0.000 1.341 28 I HN 0.430 nan 8.210 nan 0.000 0.455 29 F N 5.687 125.765 119.950 0.214 0.000 2.492 29 F HA 0.603 5.130 4.527 0.001 0.000 0.327 29 F C 0.008 175.948 175.800 0.232 0.000 1.079 29 F CA -0.607 57.510 58.000 0.194 0.000 0.967 29 F CB 1.830 40.936 39.000 0.176 0.000 1.169 29 F HN 0.182 nan 8.300 nan 0.000 0.472 30 M N 4.498 124.324 119.600 0.377 0.000 2.124 30 M HA 0.503 4.983 4.480 0.001 0.000 0.280 30 M C -1.357 175.134 176.300 0.318 0.000 0.954 30 M CA -0.739 54.768 55.300 0.346 0.000 0.958 30 M CB 1.941 34.593 32.600 0.086 0.000 1.611 30 M HN 0.376 nan 8.290 nan 0.000 0.449 31 V N 0.030 120.113 119.914 0.281 0.000 3.001 31 V HA 1.133 5.254 4.120 0.001 0.000 0.314 31 V C -0.293 175.718 176.094 -0.139 0.000 1.099 31 V CA -0.334 61.994 62.300 0.047 0.000 0.989 31 V CB 1.751 33.587 31.823 0.023 0.000 1.040 31 V HN 0.846 nan 8.190 nan 0.000 0.434 32 G N 0.095 108.785 108.800 -0.185 0.000 3.211 32 G HA2 0.644 4.605 3.960 0.001 0.000 0.262 32 G HA3 0.644 4.605 3.960 0.001 0.000 0.262 32 G C 0.786 175.582 174.900 -0.172 0.000 1.352 32 G CA -0.274 44.682 45.100 -0.240 0.000 1.004 32 G HN 1.533 nan 8.290 nan 0.000 0.559 33 A N -0.883 121.849 122.820 -0.147 0.000 2.093 33 A HA 0.025 4.346 4.320 0.001 0.000 0.222 33 A C 2.395 179.934 177.584 -0.074 0.000 1.162 33 A CA 2.488 54.469 52.037 -0.094 0.000 0.655 33 A CB -0.902 18.052 19.000 -0.077 0.000 0.805 33 A HN 1.359 nan 8.150 nan 0.000 0.461 34 G N 0.230 108.967 108.800 -0.104 0.000 2.625 34 G HA2 0.012 3.973 3.960 0.001 0.000 0.214 34 G HA3 0.012 3.973 3.960 0.001 0.000 0.214 34 G C 1.213 176.054 174.900 -0.098 0.000 1.132 34 G CA 0.918 45.962 45.100 -0.094 0.000 0.782 34 G HN 0.939 nan 8.290 nan 0.000 0.538 35 I N -3.246 117.248 120.570 -0.127 0.000 3.875 35 I HA 0.384 4.554 4.170 0.001 0.000 0.329 35 I C 1.092 177.269 176.117 0.099 0.000 1.295 35 I CA 0.104 61.329 61.300 -0.125 0.000 1.129 35 I CB 0.764 38.575 38.000 -0.315 0.000 1.008 35 I HN -0.069 nan 8.210 nan 0.000 0.413 36 S N -0.093 115.671 115.700 0.106 0.000 2.733 36 S HA 0.119 4.590 4.470 0.001 0.000 0.247 36 S C 1.459 176.098 174.600 0.064 0.000 1.043 36 S CA -0.005 58.287 58.200 0.153 0.000 1.066 36 S CB 0.504 63.771 63.200 0.111 0.000 1.045 36 S HN 0.411 nan 8.310 nan 0.000 0.586 37 T N 2.799 117.383 114.554 0.049 0.000 2.821 37 T HA -0.077 4.274 4.350 0.001 0.000 0.267 37 T C 1.788 176.519 174.700 0.051 0.000 1.046 37 T CA 1.539 63.662 62.100 0.039 0.000 1.139 37 T CB -0.294 68.599 68.868 0.042 0.000 0.871 37 T HN 0.568 nan 8.240 nan 0.000 0.454 38 S N -0.001 115.744 115.700 0.074 0.000 2.954 38 S HA 0.076 4.546 4.470 0.001 0.000 0.234 38 S C 0.818 175.460 174.600 0.071 0.000 0.978 38 S CA -0.384 57.856 58.200 0.066 0.000 1.045 38 S CB -1.115 62.138 63.200 0.089 0.000 0.807 38 S HN 0.515 nan 8.310 nan 0.000 0.508 39 C N 0.204 119.539 119.300 0.059 0.000 3.725 39 C HA 0.654 5.114 4.460 0.001 0.000 0.294 39 C C 1.289 176.301 174.990 0.036 0.000 2.443 39 C CA -0.438 58.617 59.018 0.060 0.000 1.613 39 C CB -0.744 27.035 27.740 0.064 0.000 3.378 39 C HN 1.004 nan 8.230 nan 0.000 0.406 56 A N 3.200 126.028 122.820 0.014 0.000 2.028 56 A HA -0.313 4.008 4.320 0.001 0.000 0.296 56 A C 0.889 178.474 177.584 0.002 0.000 3.464 56 A CA 2.493 54.534 52.037 0.007 0.000 1.008 56 A CB -0.692 18.308 19.000 0.001 0.000 0.658 56 A HN 0.849 nan 8.150 nan 0.000 0.482 57 R N -1.076 119.422 120.500 -0.004 0.000 2.628 57 R HA 0.582 4.922 4.340 0.001 0.000 0.288 57 R C -1.860 174.438 176.300 -0.004 0.000 0.980 57 R CA -0.715 55.378 56.100 -0.012 0.000 0.891 57 R CB 1.215 31.496 30.300 -0.031 0.000 1.188 57 R HN 0.487 nan 8.270 nan 0.000 0.450 58 L N 5.333 126.558 121.223 0.003 0.000 2.490 58 L HA 0.317 4.657 4.340 0.001 0.000 0.256 58 L C -0.954 175.922 176.870 0.012 0.000 1.089 58 L CA -0.273 54.574 54.840 0.012 0.000 0.916 58 L CB 0.897 42.974 42.059 0.029 0.000 1.188 58 L HN 0.819 nan 8.230 nan 0.000 0.476 59 K N 2.827 123.223 120.400 -0.007 0.000 5.167 59 K HA -0.168 4.152 4.320 0.001 0.000 0.510 59 K C -0.859 175.723 176.600 -0.029 0.000 1.254 59 K CA 0.677 56.954 56.287 -0.015 0.000 1.209 59 K CB -0.429 32.072 32.500 0.003 0.000 1.889 59 K HN 0.410 nan 8.250 nan 0.000 0.302 60 L N 3.944 125.109 121.223 -0.096 0.000 2.334 60 L HA 0.280 4.620 4.340 0.001 0.000 0.273 60 L C -1.060 175.672 176.870 -0.230 0.000 1.013 60 L CA -2.206 52.499 54.840 -0.226 0.000 0.816 60 L CB 1.532 43.383 42.059 -0.346 0.000 1.278 60 L HN 0.340 nan 8.230 nan 0.000 0.431 61 P HA -0.123 nan 4.420 nan 0.000 0.215 61 P C -1.191 176.108 177.300 -0.001 0.000 1.157 61 P CA 1.421 64.462 63.100 -0.099 0.000 0.868 61 P CB 0.077 31.758 31.700 -0.031 0.000 0.788 62 Y N -7.452 112.716 120.300 -0.220 0.000 2.553 62 Y HA 0.550 5.100 4.550 0.001 0.000 0.347 62 Y C -2.317 173.464 175.900 -0.199 0.000 1.019 62 Y CA -3.141 54.855 58.100 -0.172 0.000 1.032 62 Y CB -0.049 38.321 38.460 -0.151 0.000 1.284 62 Y HN -0.298 nan 8.280 nan 0.000 0.466 63 P HA -0.247 nan 4.420 nan 0.000 0.216 63 P C 0.872 178.086 177.300 -0.143 0.000 1.157 63 P CA 2.380 65.420 63.100 -0.099 0.000 0.880 63 P CB 0.247 31.936 31.700 -0.018 0.000 0.791 64 E N -0.686 119.490 120.200 -0.040 0.000 2.494 64 E HA 0.103 4.454 4.350 0.001 0.000 0.193 64 E C 1.634 178.177 176.600 -0.095 0.000 1.074 64 E CA 0.560 56.958 56.400 -0.003 0.000 0.867 64 E CB -0.731 28.965 29.700 -0.005 0.000 0.924 64 E HN 0.145 nan 8.360 nan 0.000 0.502 65 A N 2.157 124.624 122.820 -0.588 0.000 1.978 65 A HA -0.171 4.149 4.320 0.001 0.000 0.220 65 A C 2.505 179.934 177.584 -0.258 0.000 1.170 65 A CA 1.930 53.425 52.037 -0.902 0.000 0.636 65 A CB -0.943 16.849 19.000 -2.015 0.000 0.810 65 A HN 0.271 nan 8.150 nan 0.000 0.448 66 V N -4.285 115.463 119.914 -0.276 0.000 2.594 66 V HA -0.121 4.000 4.120 0.001 0.000 0.253 66 V C 1.750 177.712 176.094 -0.220 0.000 1.069 66 V CA 1.626 63.837 62.300 -0.148 0.000 1.082 66 V CB -1.172 30.375 31.823 -0.461 0.000 0.680 66 V HN 0.505 nan 8.190 nan 0.000 0.469 67 F N 0.155 119.992 119.950 -0.188 0.000 2.708 67 F HA 0.438 4.966 4.527 0.001 0.000 0.300 67 F C 0.625 176.318 175.800 -0.178 0.000 1.118 67 F CA -0.641 56.965 58.000 -0.656 0.000 1.307 67 F CB 0.554 39.290 39.000 -0.441 0.000 0.986 67 F HN 0.114 nan 8.300 nan 0.000 0.522 68 D N 0.822 121.404 120.400 0.303 0.000 2.349 68 D HA 0.181 4.822 4.640 0.001 0.000 0.232 68 D C 1.137 177.750 176.300 0.520 0.000 1.071 68 D CA -0.040 54.233 54.000 0.456 0.000 0.832 68 D CB 2.130 43.210 40.800 0.467 0.000 1.086 68 D HN -0.031 nan 8.370 nan 0.000 0.504 69 V N 3.503 123.696 119.914 0.464 0.000 2.469 69 V HA -0.218 3.903 4.120 0.001 0.000 0.251 69 V C 1.764 178.064 176.094 0.343 0.000 1.064 69 V CA 1.468 63.989 62.300 0.369 0.000 1.066 69 V CB -0.321 31.627 31.823 0.208 0.000 0.667 69 V HN 0.554 nan 8.190 nan 0.000 0.461 70 D N -0.268 120.324 120.400 0.321 0.000 2.084 70 D HA -0.150 4.491 4.640 0.001 0.000 0.196 70 D C 1.964 178.443 176.300 0.298 0.000 0.985 70 D CA 1.433 55.593 54.000 0.267 0.000 0.826 70 D CB -0.261 40.689 40.800 0.249 0.000 0.978 70 D HN 0.469 nan 8.370 nan 0.000 0.456 71 F N 1.185 121.274 119.950 0.232 0.000 2.095 71 F HA -0.218 4.310 4.527 0.001 0.000 0.298 71 F C 2.152 178.054 175.800 0.169 0.000 1.104 71 F CA 0.981 59.084 58.000 0.172 0.000 1.232 71 F CB -0.582 38.487 39.000 0.115 0.000 0.987 71 F HN -0.144 nan 8.300 nan 0.000 0.475 72 F N 1.382 121.394 119.950 0.104 0.000 2.126 72 F HA -0.275 4.252 4.527 0.001 0.000 0.299 72 F C 2.698 178.435 175.800 -0.105 0.000 1.096 72 F CA 2.294 60.295 58.000 0.002 0.000 1.255 72 F CB -1.001 38.097 39.000 0.163 0.000 0.997 72 F HN 0.217 nan 8.300 nan 0.000 0.479 73 Q N -0.175 119.617 119.800 -0.014 0.000 2.181 73 Q HA -0.207 4.134 4.340 0.001 0.000 0.205 73 Q C 2.079 177.956 176.000 -0.205 0.000 0.980 73 Q CA 2.074 57.810 55.803 -0.112 0.000 0.862 73 Q CB -0.226 28.532 28.738 0.033 0.000 0.905 73 Q HN 0.548 nan 8.270 nan 0.000 0.429 74 S N -1.480 114.086 115.700 -0.223 0.000 2.483 74 S HA 0.019 4.489 4.470 0.001 0.000 0.221 74 S C 0.073 174.461 174.600 -0.355 0.000 1.030 74 S CA 0.357 58.420 58.200 -0.228 0.000 0.925 74 S CB 0.557 63.675 63.200 -0.137 0.000 0.795 74 S HN 0.359 nan 8.310 nan 0.000 0.511 75 D N 1.178 121.234 120.400 -0.573 0.000 2.351 75 D HA 0.317 4.958 4.640 0.001 0.000 0.235 75 D C -2.550 173.362 176.300 -0.646 0.000 1.331 75 D CA -1.433 52.208 54.000 -0.598 0.000 0.959 75 D CB 1.877 42.324 40.800 -0.589 0.000 1.432 75 D HN 0.006 nan 8.370 nan 0.000 0.544 76 P HA -0.022 nan 4.420 nan 0.000 0.245 76 P C 1.663 178.872 177.300 -0.153 0.000 1.206 76 P CA -0.298 62.457 63.100 -0.575 0.000 0.781 76 P CB 0.505 31.512 31.700 -1.155 0.000 0.994 77 L N 1.661 122.708 121.223 -0.293 0.000 2.043 77 L HA -0.084 4.257 4.340 0.001 0.000 0.212 77 L C -0.699 176.315 176.870 0.240 0.000 1.075 77 L CA 2.740 57.631 54.840 0.086 0.000 0.752 77 L CB -2.197 39.957 42.059 0.158 0.000 0.891 77 L HN 0.040 nan 8.230 nan 0.000 0.432 78 P HA -0.229 nan 4.420 nan 0.000 0.216 78 P C 1.809 179.292 177.300 0.306 0.000 1.153 78 P CA 1.327 64.583 63.100 0.260 0.000 0.844 78 P CB -0.396 31.487 31.700 0.304 0.000 0.787 79 F N -0.090 120.063 119.950 0.338 0.000 2.134 79 F HA -0.192 4.336 4.527 0.001 0.000 0.299 79 F C 2.328 178.385 175.800 0.429 0.000 1.097 79 F CA 1.307 59.522 58.000 0.359 0.000 1.264 79 F CB -1.134 38.179 39.000 0.521 0.000 1.001 79 F HN -0.251 nan 8.300 nan 0.000 0.479 80 Y N 0.810 121.272 120.300 0.270 0.000 2.165 80 Y HA -0.246 4.305 4.550 0.001 0.000 0.286 80 Y C 2.694 178.628 175.900 0.057 0.000 1.155 80 Y CA 2.242 60.460 58.100 0.196 0.000 1.164 80 Y CB -1.221 37.420 38.460 0.302 0.000 0.978 80 Y HN 0.016 nan 8.280 nan 0.000 0.513 81 T N 0.319 115.015 114.554 0.236 0.000 2.881 81 T HA -0.143 4.208 4.350 0.001 0.000 0.270 81 T C 1.859 176.590 174.700 0.051 0.000 1.068 81 T CA 1.280 63.459 62.100 0.132 0.000 1.131 81 T CB -0.225 68.716 68.868 0.121 0.000 0.871 81 T HN 0.242 nan 8.240 nan 0.000 0.479 82 L N 0.417 121.631 121.223 -0.016 0.000 2.515 82 L HA 0.400 4.741 4.340 0.001 0.000 0.223 82 L C 2.523 179.348 176.870 -0.076 0.000 1.079 82 L CA 0.885 55.701 54.840 -0.040 0.000 0.857 82 L CB -1.079 40.951 42.059 -0.048 0.000 1.050 82 L HN 0.218 nan 8.230 nan 0.000 0.476 83 A N 1.191 123.857 122.820 -0.258 0.000 1.927 83 A HA -0.288 4.033 4.320 0.001 0.000 0.220 83 A C 2.198 179.871 177.584 0.148 0.000 1.185 83 A CA 2.242 54.157 52.037 -0.203 0.000 0.639 83 A CB -0.504 18.335 19.000 -0.267 0.000 0.820 83 A HN 0.484 nan 8.150 nan 0.000 0.451 84 K N -0.530 119.943 120.400 0.121 0.000 2.113 84 K HA -0.172 4.148 4.320 0.001 0.000 0.208 84 K C 1.505 178.167 176.600 0.105 0.000 1.047 84 K CA 1.475 57.828 56.287 0.110 0.000 0.928 84 K CB -0.141 32.382 32.500 0.038 0.000 0.716 84 K HN 0.530 nan 8.250 nan 0.000 0.446 85 E N 0.476 120.723 120.200 0.079 0.000 2.481 85 E HA -0.047 4.303 4.350 0.001 0.000 0.195 85 E C 1.792 178.430 176.600 0.063 0.000 1.047 85 E CA 0.506 56.946 56.400 0.067 0.000 0.867 85 E CB 0.033 29.766 29.700 0.055 0.000 0.858 85 E HN 0.366 nan 8.360 nan 0.000 0.513 86 L N -0.453 120.810 121.223 0.066 0.000 2.202 86 L HA 0.047 4.388 4.340 0.001 0.000 0.205 86 L C 0.543 177.213 176.870 -0.333 0.000 1.083 86 L CA 0.020 54.855 54.840 -0.009 0.000 0.790 86 L CB -0.338 41.830 42.059 0.182 0.000 0.942 86 L HN -0.005 nan 8.230 nan 0.000 0.452 87 Y N 1.502 121.411 120.300 -0.651 0.000 2.903 87 Y HA -0.063 4.488 4.550 0.001 0.000 0.338 87 Y C -1.721 173.937 175.900 -0.404 0.000 1.265 87 Y CA -1.681 55.885 58.100 -0.890 0.000 1.532 87 Y CB -0.790 37.361 38.460 -0.514 0.000 1.293 87 Y HN -0.038 nan 8.280 nan 0.000 0.609 88 P HA 0.094 nan 4.420 nan 0.000 0.267 88 P C 0.247 177.619 177.300 0.120 0.000 1.209 88 P CA 0.142 63.237 63.100 -0.008 0.000 0.763 88 P CB 0.721 32.437 31.700 0.026 0.000 0.816 89 G N 2.356 111.332 108.800 0.293 0.000 2.510 89 G HA2 0.128 4.088 3.960 0.001 0.000 0.280 89 G HA3 0.128 4.088 3.960 0.001 0.000 0.280 89 G C -0.077 175.017 174.900 0.323 0.000 1.386 89 G CA -0.541 44.794 45.100 0.392 0.000 1.047 89 G HN 0.426 nan 8.290 nan 0.000 0.527 90 N N 0.330 119.086 118.700 0.093 0.000 3.170 90 N HA 0.262 5.003 4.740 0.001 0.000 0.305 90 N C -0.861 174.636 175.510 -0.022 0.000 1.499 90 N CA -0.109 52.969 53.050 0.047 0.000 1.110 90 N CB 0.404 38.876 38.487 -0.026 0.000 1.390 90 N HN 0.157 nan 8.380 nan 0.000 0.508 91 F N 0.579 120.514 119.950 -0.025 0.000 2.352 91 F HA 0.332 4.859 4.527 0.001 0.000 0.304 91 F C 1.518 177.303 175.800 -0.026 0.000 1.215 91 F CA -0.652 57.334 58.000 -0.024 0.000 1.121 91 F CB 0.610 39.592 39.000 -0.030 0.000 1.329 91 F HN -0.086 nan 8.300 nan 0.000 0.528 92 R N 1.329 121.948 120.500 0.199 0.000 2.265 92 R HA 0.381 4.722 4.340 0.001 0.000 0.319 92 R C -2.668 173.687 176.300 0.091 0.000 1.006 92 R CA -1.656 54.526 56.100 0.136 0.000 0.880 92 R CB 0.783 31.160 30.300 0.129 0.000 1.077 92 R HN 0.249 nan 8.270 nan 0.000 0.454 93 P HA -0.000 nan 4.420 nan 0.000 0.272 93 P C -0.549 176.809 177.300 0.096 0.000 1.223 93 P CA -0.168 62.798 63.100 -0.224 0.000 0.784 93 P CB 0.954 32.310 31.700 -0.573 0.000 0.923 94 S N 1.517 117.329 115.700 0.187 0.000 2.626 94 S HA 0.160 4.631 4.470 0.001 0.000 0.257 94 S C 1.152 176.015 174.600 0.438 0.000 1.288 94 S CA -0.255 58.158 58.200 0.355 0.000 0.980 94 S CB 0.489 63.953 63.200 0.440 0.000 0.975 94 S HN 0.306 nan 8.310 nan 0.000 0.577 95 K N -0.605 120.032 120.400 0.395 0.000 2.097 95 K HA -0.053 4.268 4.320 0.001 0.000 0.206 95 K C 1.799 178.685 176.600 0.475 0.000 1.049 95 K CA 1.372 57.932 56.287 0.455 0.000 0.933 95 K CB -0.415 32.338 32.500 0.421 0.000 0.717 95 K HN 0.617 nan 8.250 nan 0.000 0.442 96 F N 1.523 121.627 119.950 0.257 0.000 2.102 96 F HA -0.225 4.303 4.527 0.001 0.000 0.298 96 F C 1.970 177.765 175.800 -0.009 0.000 1.105 96 F CA 1.782 59.837 58.000 0.091 0.000 1.239 96 F CB -0.320 38.675 39.000 -0.009 0.000 0.991 96 F HN 0.118 nan 8.300 nan 0.000 0.474 97 H N -1.988 117.063 119.070 -0.031 0.000 2.387 97 H HA -0.199 4.358 4.556 0.001 0.000 0.299 97 H C 1.927 177.063 175.328 -0.320 0.000 1.099 97 H CA 2.540 58.450 56.048 -0.231 0.000 1.315 97 H CB -0.681 28.945 29.762 -0.227 0.000 1.380 97 H HN 0.371 nan 8.280 nan 0.000 0.513 98 Y N -0.615 119.746 120.300 0.102 0.000 2.439 98 Y HA -0.126 4.424 4.550 0.001 0.000 0.292 98 Y C 2.249 178.262 175.900 0.188 0.000 1.130 98 Y CA 0.272 58.438 58.100 0.111 0.000 1.254 98 Y CB -0.006 38.487 38.460 0.054 0.000 1.000 98 Y HN 0.177 nan 8.280 nan 0.000 0.554 99 L N -0.058 121.274 121.223 0.182 0.000 2.131 99 L HA -0.185 4.156 4.340 0.001 0.000 0.210 99 L C 1.762 178.477 176.870 -0.258 0.000 1.092 99 L CA 1.605 56.400 54.840 -0.075 0.000 0.759 99 L CB -0.611 41.139 42.059 -0.515 0.000 0.903 99 L HN 0.215 nan 8.230 nan 0.000 0.435 100 L N -0.682 120.259 121.223 -0.471 0.000 2.056 100 L HA -0.179 4.162 4.340 0.001 0.000 0.207 100 L C 2.574 179.402 176.870 -0.069 0.000 1.078 100 L CA 1.333 55.917 54.840 -0.428 0.000 0.749 100 L CB -0.689 41.087 42.059 -0.473 0.000 0.901 100 L HN 0.240 nan 8.230 nan 0.000 0.433 101 K N 1.137 121.537 120.400 0.000 0.000 2.025 101 K HA -0.163 4.158 4.320 0.001 0.000 0.207 101 K C 2.027 178.712 176.600 0.142 0.000 1.049 101 K CA 1.432 57.768 56.287 0.081 0.000 0.933 101 K CB -0.611 31.968 32.500 0.132 0.000 0.714 101 K HN 0.170 nan 8.250 nan 0.000 0.438 102 L N -0.321 121.039 121.223 0.228 0.000 2.013 102 L HA -0.189 4.152 4.340 0.001 0.000 0.212 102 L C 1.943 178.925 176.870 0.186 0.000 1.073 102 L CA 1.611 56.590 54.840 0.233 0.000 0.753 102 L CB -0.308 41.990 42.059 0.398 0.000 0.890 102 L HN 0.154 nan 8.230 nan 0.000 0.432 103 F N 0.288 120.260 119.950 0.037 0.000 2.171 103 F HA -0.262 4.266 4.527 0.001 0.000 0.300 103 F C 2.763 178.584 175.800 0.035 0.000 1.090 103 F CA 1.711 59.763 58.000 0.087 0.000 1.293 103 F CB -0.690 38.429 39.000 0.198 0.000 1.013 103 F HN 0.267 nan 8.300 nan 0.000 0.486 104 Q N 0.234 120.153 119.800 0.199 0.000 2.050 104 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 104 Q C 1.735 177.750 176.000 0.024 0.000 0.980 104 Q CA 1.901 57.764 55.803 0.100 0.000 0.840 104 Q CB -0.109 28.672 28.738 0.071 0.000 0.898 104 Q HN 0.246 nan 8.270 nan 0.000 0.424 105 D N 0.463 120.858 120.400 -0.008 0.000 2.149 105 D HA -0.148 4.493 4.640 0.001 0.000 0.198 105 D C 1.210 177.431 176.300 -0.133 0.000 0.990 105 D CA 1.101 55.061 54.000 -0.066 0.000 0.839 105 D CB -0.031 40.718 40.800 -0.084 0.000 0.948 105 D HN 0.153 nan 8.370 nan 0.000 0.460 106 K N 0.864 121.134 120.400 -0.216 0.000 2.522 106 K HA -0.032 4.288 4.320 0.001 0.000 0.194 106 K C -0.105 176.426 176.600 -0.116 0.000 1.026 106 K CA 0.025 56.137 56.287 -0.291 0.000 1.119 106 K CB -0.004 32.115 32.500 -0.634 0.000 0.856 106 K HN 0.040 nan 8.250 nan 0.000 0.513 107 D N 0.369 120.742 120.400 -0.044 0.000 2.701 107 D HA -0.170 4.471 4.640 0.001 0.000 0.235 107 D C -0.162 176.174 176.300 0.059 0.000 1.155 107 D CA 0.460 54.470 54.000 0.017 0.000 0.649 107 D CB -1.040 39.767 40.800 0.012 0.000 1.050 107 D HN 0.052 nan 8.370 nan 0.000 0.425 108 V N 0.580 120.543 119.914 0.082 0.000 3.199 108 V HA 0.268 4.389 4.120 0.001 0.000 0.331 108 V C -0.302 175.968 176.094 0.292 0.000 1.446 108 V CA -0.492 61.895 62.300 0.144 0.000 1.120 108 V CB 0.634 32.489 31.823 0.053 0.000 1.051 108 V HN 0.393 nan 8.190 nan 0.000 0.495 109 L N 1.397 122.789 121.223 0.283 0.000 2.295 109 L HA 0.556 4.897 4.340 0.001 0.000 0.281 109 L C 0.959 177.928 176.870 0.165 0.000 1.018 109 L CA -0.034 55.011 54.840 0.342 0.000 0.841 109 L CB 1.439 43.705 42.059 0.346 0.000 1.218 109 L HN 0.070 nan 8.230 nan 0.000 0.424 110 K N 3.437 123.902 120.400 0.108 0.000 2.116 110 K HA 0.040 4.361 4.320 0.001 0.000 0.203 110 K C 0.243 176.793 176.600 -0.083 0.000 1.052 110 K CA 0.543 56.761 56.287 -0.115 0.000 0.952 110 K CB 0.366 32.619 32.500 -0.411 0.000 0.729 110 K HN 0.660 nan 8.250 nan 0.000 0.446 111 R N -1.567 118.968 120.500 0.059 0.000 2.824 111 R HA 0.217 4.558 4.340 0.001 0.000 0.267 111 R C -2.086 174.311 176.300 0.162 0.000 1.035 111 R CA -0.354 55.768 56.100 0.037 0.000 0.887 111 R CB 1.168 31.456 30.300 -0.021 0.000 1.262 111 R HN -0.202 nan 8.270 nan 0.000 0.487 112 V N 3.749 123.692 119.914 0.047 0.000 2.407 112 V HA 0.491 4.612 4.120 0.001 0.000 0.291 112 V C -1.156 174.963 176.094 0.042 0.000 1.018 112 V CA -0.693 61.696 62.300 0.147 0.000 0.842 112 V CB 1.404 33.268 31.823 0.068 0.000 0.996 112 V HN 0.621 nan 8.190 nan 0.000 0.426 113 Y N 2.422 122.844 120.300 0.202 0.000 2.335 113 Y HA 0.619 5.170 4.550 0.001 0.000 0.339 113 Y C 0.666 176.733 175.900 0.278 0.000 0.987 113 Y CA -0.093 58.161 58.100 0.257 0.000 1.140 113 Y CB 2.007 40.601 38.460 0.224 0.000 1.173 113 Y HN 0.624 nan 8.280 nan 0.000 0.486 114 T N 2.473 117.169 114.554 0.238 0.000 2.893 114 T HA 0.286 4.637 4.350 0.001 0.000 0.291 114 T C 0.237 174.731 174.700 -0.343 0.000 1.028 114 T CA -0.541 61.546 62.100 -0.022 0.000 0.995 114 T CB 1.340 70.192 68.868 -0.026 0.000 1.051 114 T HN 0.786 nan 8.240 nan 0.000 0.470 115 Q N 1.691 121.096 119.800 -0.659 0.000 2.282 115 Q HA 0.232 4.573 4.340 0.001 0.000 0.206 115 Q C 0.009 175.765 176.000 -0.406 0.000 0.878 115 Q CA -0.256 54.959 55.803 -0.981 0.000 0.944 115 Q CB 0.374 28.406 28.738 -1.177 0.000 1.100 115 Q HN 0.476 nan 8.270 nan 0.000 0.509 116 N N 1.402 119.950 118.700 -0.253 0.000 2.513 116 N HA 0.160 4.900 4.740 0.001 0.000 0.274 116 N C 0.367 175.824 175.510 -0.087 0.000 1.189 116 N CA 0.016 52.989 53.050 -0.128 0.000 0.975 116 N CB 0.919 39.367 38.487 -0.064 0.000 1.157 116 N HN 0.214 nan 8.380 nan 0.000 0.465 117 I N -2.154 118.380 120.570 -0.060 0.000 3.654 117 I HA 0.303 4.473 4.170 0.001 0.000 0.337 117 I C -0.091 176.045 176.117 0.031 0.000 1.568 117 I CA -0.427 60.862 61.300 -0.019 0.000 1.115 117 I CB 0.014 37.995 38.000 -0.031 0.000 1.300 117 I HN 0.193 nan 8.210 nan 0.000 0.471 118 D N -0.216 120.180 120.400 -0.007 0.000 2.349 118 D HA -0.067 4.573 4.640 0.001 0.000 0.214 118 D C 1.288 177.577 176.300 -0.018 0.000 1.063 118 D CA 1.023 55.003 54.000 -0.033 0.000 0.847 118 D CB -0.250 40.496 40.800 -0.090 0.000 0.933 118 D HN 0.486 nan 8.370 nan 0.000 0.513 119 T N -2.254 112.304 114.554 0.006 0.000 4.242 119 T HA -0.313 4.038 4.350 0.001 0.000 0.327 119 T C 1.003 175.685 174.700 -0.030 0.000 0.837 119 T CA 1.170 63.275 62.100 0.008 0.000 1.949 119 T CB -2.523 66.365 68.868 0.033 0.000 1.943 119 T HN 0.412 nan 8.240 nan 0.000 0.863 120 L N 0.448 121.625 121.223 -0.076 0.000 2.275 120 L HA -0.043 4.298 4.340 0.001 0.000 0.215 120 L C 2.929 179.698 176.870 -0.168 0.000 1.119 120 L CA 1.745 56.431 54.840 -0.255 0.000 0.790 120 L CB -0.421 41.249 42.059 -0.649 0.000 0.919 120 L HN 0.574 nan 8.230 nan 0.000 0.443 121 E N 0.323 120.568 120.200 0.075 0.000 2.107 121 E HA -0.255 4.096 4.350 0.001 0.000 0.191 121 E C 2.069 178.654 176.600 -0.026 0.000 0.982 121 E CA 0.819 57.273 56.400 0.089 0.000 0.809 121 E CB -0.364 29.381 29.700 0.076 0.000 0.756 121 E HN 0.447 nan 8.360 nan 0.000 0.459 122 R N 0.598 121.085 120.500 -0.021 0.000 2.090 122 R HA -0.093 4.247 4.340 0.001 0.000 0.228 122 R C 2.310 178.586 176.300 -0.040 0.000 1.110 122 R CA 1.212 57.299 56.100 -0.022 0.000 0.973 122 R CB 0.034 30.334 30.300 -0.001 0.000 0.869 122 R HN 0.052 nan 8.270 nan 0.000 0.440 123 Q N -0.132 119.630 119.800 -0.062 0.000 2.181 123 Q HA -0.068 4.272 4.340 0.001 0.000 0.205 123 Q C 1.587 177.519 176.000 -0.113 0.000 0.980 123 Q CA 1.893 57.654 55.803 -0.069 0.000 0.862 123 Q CB -0.038 28.648 28.738 -0.088 0.000 0.905 123 Q HN 0.423 nan 8.270 nan 0.000 0.429 124 A N -1.615 121.074 122.820 -0.218 0.000 2.208 124 A HA 0.361 4.681 4.320 0.001 0.000 0.209 124 A C 1.442 178.957 177.584 -0.116 0.000 1.161 124 A CA 0.929 52.740 52.037 -0.376 0.000 0.782 124 A CB -0.227 18.394 19.000 -0.631 0.000 0.816 124 A HN 0.480 nan 8.150 nan 0.000 0.477 125 G N -1.956 106.813 108.800 -0.051 0.000 2.184 125 G HA2 -0.162 3.798 3.960 0.001 0.000 0.206 125 G HA3 -0.162 3.798 3.960 0.001 0.000 0.206 125 G C 0.124 175.021 174.900 -0.004 0.000 0.995 125 G CA -0.093 45.008 45.100 0.001 0.000 0.651 125 G HN 0.704 nan 8.290 nan 0.000 0.511 126 V N 2.020 121.919 119.914 -0.025 0.000 2.585 126 V HA 0.221 4.341 4.120 0.001 0.000 0.296 126 V C 1.187 177.276 176.094 -0.008 0.000 1.035 126 V CA 0.119 62.409 62.300 -0.016 0.000 1.084 126 V CB 1.005 32.809 31.823 -0.032 0.000 0.953 126 V HN 0.353 nan 8.190 nan 0.000 0.483 127 K N 3.526 123.924 120.400 -0.002 0.000 2.436 127 K HA 0.035 4.355 4.320 0.001 0.000 0.275 127 K C 0.641 177.235 176.600 -0.009 0.000 0.999 127 K CA -0.339 55.946 56.287 -0.003 0.000 0.980 127 K CB 0.414 32.913 32.500 -0.001 0.000 0.919 127 K HN 0.585 nan 8.250 nan 0.000 0.484 128 D N 2.429 122.826 120.400 -0.006 0.000 2.182 128 D HA -0.148 4.492 4.640 0.001 0.000 0.201 128 D C 0.796 177.084 176.300 -0.019 0.000 0.986 128 D CA 1.455 55.450 54.000 -0.008 0.000 0.847 128 D CB -0.069 40.731 40.800 0.001 0.000 0.942 128 D HN 0.534 nan 8.370 nan 0.000 0.467 129 D N -0.060 120.328 120.400 -0.020 0.000 2.218 129 D HA -0.075 4.566 4.640 0.001 0.000 0.204 129 D C 1.645 177.915 176.300 -0.050 0.000 0.976 129 D CA 0.548 54.530 54.000 -0.030 0.000 0.853 129 D CB -0.025 40.760 40.800 -0.025 0.000 0.939 129 D HN 0.254 nan 8.370 nan 0.000 0.481 130 L N 0.040 121.236 121.223 -0.045 0.000 2.640 130 L HA 0.282 4.622 4.340 0.001 0.000 0.230 130 L C 0.248 177.073 176.870 -0.076 0.000 1.123 130 L CA -0.084 54.722 54.840 -0.057 0.000 0.900 130 L CB 0.310 42.356 42.059 -0.020 0.000 1.146 130 L HN -0.037 nan 8.230 nan 0.000 0.484 131 I N 1.213 121.741 120.570 -0.070 0.000 2.377 131 I HA 0.277 4.448 4.170 0.001 0.000 0.293 131 I C -0.519 175.538 176.117 -0.099 0.000 0.987 131 I CA -0.443 60.814 61.300 -0.071 0.000 1.185 131 I CB 2.322 40.303 38.000 -0.031 0.000 1.341 131 I HN -0.119 nan 8.210 nan 0.000 0.455 132 I N 5.867 126.355 120.570 -0.137 0.000 2.448 132 I HA 0.216 4.387 4.170 0.001 0.000 0.281 132 I C -0.150 175.980 176.117 0.021 0.000 1.027 132 I CA -0.499 60.742 61.300 -0.097 0.000 1.111 132 I CB 1.349 39.151 38.000 -0.330 0.000 1.236 132 I HN 0.613 nan 8.210 nan 0.000 0.452 133 E N 4.806 125.020 120.200 0.022 0.000 1.856 133 E HA 0.296 4.646 4.350 0.001 0.000 0.263 133 E C 1.199 177.793 176.600 -0.009 0.000 1.137 133 E CA -0.223 56.173 56.400 -0.008 0.000 1.007 133 E CB 0.985 30.673 29.700 -0.021 0.000 1.117 133 E HN 0.687 nan 8.360 nan 0.000 0.438 134 A N 2.212 125.015 122.820 -0.029 0.000 2.076 134 A HA -0.198 4.122 4.320 0.001 0.000 0.220 134 A C 1.124 178.628 177.584 -0.134 0.000 1.160 134 A CA 1.253 53.163 52.037 -0.211 0.000 0.653 134 A CB -0.174 18.544 19.000 -0.470 0.000 0.801 134 A HN 0.498 nan 8.150 nan 0.000 0.455 135 H N -1.222 117.696 119.070 -0.253 0.000 2.505 135 H HA 0.415 4.972 4.556 0.001 0.000 0.286 135 H C 1.276 176.439 175.328 -0.274 0.000 1.072 135 H CA 0.004 55.877 56.048 -0.292 0.000 1.141 135 H CB -0.395 29.165 29.762 -0.338 0.000 1.550 135 H HN 0.676 nan 8.280 nan 0.000 0.547 136 G N 0.567 109.302 108.800 -0.108 0.000 2.660 136 G HA2 -0.012 3.949 3.960 0.001 0.000 0.215 136 G HA3 -0.012 3.949 3.960 0.001 0.000 0.215 136 G C -0.352 174.435 174.900 -0.188 0.000 1.345 136 G CA -0.187 44.803 45.100 -0.183 0.000 0.877 136 G HN 0.892 nan 8.290 nan 0.000 0.549 137 S N -2.588 112.946 115.700 -0.277 0.000 2.636 137 S HA 0.675 5.146 4.470 0.001 0.000 0.266 137 S C -0.076 174.290 174.600 -0.390 0.000 1.147 137 S CA 0.114 58.181 58.200 -0.222 0.000 0.815 137 S CB 0.917 64.086 63.200 -0.052 0.000 1.119 137 S HN 1.274 nan 8.310 nan 0.000 0.470 138 F N 1.137 120.991 119.950 -0.161 0.000 2.765 138 F HA 0.436 4.963 4.527 0.001 0.000 0.302 138 F C 2.519 178.293 175.800 -0.043 0.000 1.111 138 F CA 0.262 58.152 58.000 -0.183 0.000 1.359 138 F CB -0.335 38.506 39.000 -0.265 0.000 1.097 138 F HN 0.827 nan 8.300 nan 0.000 0.577 139 A N -0.008 122.880 122.820 0.113 0.000 2.009 139 A HA -0.180 4.140 4.320 0.001 0.000 0.222 139 A C 0.993 178.724 177.584 0.245 0.000 1.175 139 A CA 2.247 54.392 52.037 0.179 0.000 0.651 139 A CB -0.853 18.259 19.000 0.187 0.000 0.815 139 A HN 0.551 nan 8.150 nan 0.000 0.459 140 H N -4.678 114.438 119.070 0.077 0.000 2.905 140 H HA 0.569 5.125 4.556 0.001 0.000 0.280 140 H C -1.462 173.917 175.328 0.085 0.000 1.445 140 H CA -0.580 55.530 56.048 0.102 0.000 1.165 140 H CB 0.357 30.170 29.762 0.085 0.000 1.857 140 H HN 0.158 nan 8.280 nan 0.000 0.567 141 C N 1.505 120.935 119.300 0.217 0.000 2.719 141 C HA 0.625 5.085 4.460 0.001 0.000 0.327 141 C C -0.290 174.912 174.990 0.353 0.000 1.238 141 C CA -0.296 58.794 59.018 0.120 0.000 1.727 141 C CB 1.498 29.333 27.740 0.159 0.000 2.256 141 C HN 1.020 nan 8.230 nan 0.000 0.489 142 H N -0.757 118.360 119.070 0.079 0.000 3.037 142 H HA 0.491 5.048 4.556 0.001 0.000 0.355 142 H C -1.302 174.080 175.328 0.091 0.000 1.263 142 H CA -0.609 55.538 56.048 0.165 0.000 1.129 142 H CB 0.853 30.663 29.762 0.081 0.000 1.861 142 H HN 0.788 nan 8.280 nan 0.000 0.546 143 C N 3.940 123.317 119.300 0.129 0.000 2.369 143 C HA 0.350 4.811 4.460 0.001 0.000 0.358 143 C C 2.170 177.178 174.990 0.031 0.000 1.274 143 C CA -0.554 58.481 59.018 0.029 0.000 1.935 143 C CB -1.860 25.981 27.740 0.169 0.000 2.431 143 C HN 0.751 nan 8.230 nan 0.000 0.545 144 I N 3.796 124.330 120.570 -0.060 0.000 3.456 144 I HA 0.270 4.441 4.170 0.001 0.000 0.291 144 I C 1.253 177.411 176.117 0.068 0.000 1.307 144 I CA 1.211 62.523 61.300 0.019 0.000 1.333 144 I CB -0.527 37.479 38.000 0.009 0.000 1.032 144 I HN 0.738 nan 8.210 nan 0.000 0.506 145 G N 1.267 110.111 108.800 0.074 0.000 2.808 145 G HA2 -0.091 3.870 3.960 0.001 0.000 0.210 145 G HA3 -0.091 3.870 3.960 0.001 0.000 0.210 145 G C 1.433 176.380 174.900 0.079 0.000 1.177 145 G CA 0.667 45.809 45.100 0.070 0.000 0.853 145 G HN 0.592 nan 8.290 nan 0.000 0.625 146 C N -0.647 118.709 119.300 0.094 0.000 2.735 146 C HA 0.576 5.036 4.460 0.001 0.000 0.271 146 C C 2.134 177.182 174.990 0.097 0.000 1.281 146 C CA 0.447 59.517 59.018 0.087 0.000 1.719 146 C CB -0.057 27.735 27.740 0.087 0.000 2.024 146 C HN 1.426 nan 8.230 nan 0.000 0.566 147 G N 0.935 109.818 108.800 0.137 0.000 2.157 147 G HA2 -0.246 3.715 3.960 0.001 0.000 0.239 147 G HA3 -0.246 3.715 3.960 0.001 0.000 0.239 147 G C 0.053 175.048 174.900 0.159 0.000 0.982 147 G CA 0.320 45.510 45.100 0.151 0.000 0.650 147 G HN 0.866 nan 8.290 nan 0.000 0.527 148 K N 0.669 121.172 120.400 0.172 0.000 2.489 148 K HA 0.412 4.732 4.320 0.001 0.000 0.278 148 K C 0.488 177.208 176.600 0.199 0.000 1.000 148 K CA -0.150 56.215 56.287 0.129 0.000 1.012 148 K CB 0.485 33.073 32.500 0.147 0.000 0.903 148 K HN 0.045 nan 8.250 nan 0.000 0.485 149 V N 5.128 125.051 119.914 0.014 0.000 2.617 149 V HA 0.349 4.469 4.120 0.001 0.000 0.298 149 V C -0.916 175.107 176.094 -0.119 0.000 1.048 149 V CA -0.448 61.912 62.300 0.099 0.000 0.964 149 V CB 0.859 32.661 31.823 -0.034 0.000 1.004 149 V HN 0.658 nan 8.190 nan 0.000 0.466 150 Y N 2.985 123.384 120.300 0.166 0.000 2.581 150 Y HA 0.538 5.089 4.550 0.001 0.000 0.345 150 Y C -2.453 173.551 175.900 0.172 0.000 1.036 150 Y CA -2.699 55.487 58.100 0.143 0.000 1.042 150 Y CB 1.804 40.352 38.460 0.146 0.000 1.289 150 Y HN 0.427 nan 8.280 nan 0.000 0.471 151 P HA 0.161 nan 4.420 nan 0.000 0.272 151 P C -2.120 175.346 177.300 0.277 0.000 1.223 151 P CA -1.110 62.134 63.100 0.240 0.000 0.784 151 P CB 0.582 32.389 31.700 0.178 0.000 0.923 152 P HA -0.227 nan 4.420 nan 0.000 0.216 152 P C 1.567 179.045 177.300 0.297 0.000 1.150 152 P CA 1.542 64.824 63.100 0.304 0.000 0.843 152 P CB -0.173 31.705 31.700 0.296 0.000 0.787 153 Q N -0.413 119.517 119.800 0.218 0.000 2.133 153 Q HA -0.147 4.194 4.340 0.001 0.000 0.208 153 Q C 2.189 178.296 176.000 0.179 0.000 0.991 153 Q CA 1.311 57.214 55.803 0.167 0.000 0.867 153 Q CB -1.413 27.399 28.738 0.124 0.000 0.911 153 Q HN 0.152 nan 8.270 nan 0.000 0.417 154 V N 0.449 120.489 119.914 0.210 0.000 2.278 154 V HA -0.283 3.838 4.120 0.001 0.000 0.251 154 V C 2.038 178.259 176.094 0.212 0.000 1.062 154 V CA 2.267 64.681 62.300 0.191 0.000 1.038 154 V CB -0.703 31.237 31.823 0.194 0.000 0.646 154 V HN 0.243 nan 8.190 nan 0.000 0.447 155 F N 0.271 120.309 119.950 0.147 0.000 2.179 155 F HA 0.003 4.531 4.527 0.001 0.000 0.292 155 F C 2.448 178.348 175.800 0.167 0.000 1.089 155 F CA 1.786 59.888 58.000 0.170 0.000 1.295 155 F CB -0.182 38.932 39.000 0.190 0.000 1.041 155 F HN -0.096 nan 8.300 nan 0.000 0.487 156 K N -0.383 120.225 120.400 0.346 0.000 2.211 156 K HA -0.190 4.131 4.320 0.001 0.000 0.204 156 K C 2.434 179.028 176.600 -0.011 0.000 1.047 156 K CA 1.180 57.530 56.287 0.105 0.000 0.935 156 K CB -0.307 32.201 32.500 0.013 0.000 0.728 156 K HN 0.271 nan 8.250 nan 0.000 0.452 157 S N 0.890 116.605 115.700 0.026 0.000 2.343 157 S HA -0.139 4.332 4.470 0.001 0.000 0.219 157 S C 1.694 176.274 174.600 -0.034 0.000 1.033 157 S CA 1.268 59.467 58.200 -0.001 0.000 1.014 157 S CB -0.061 63.157 63.200 0.029 0.000 0.915 157 S HN 0.236 nan 8.310 nan 0.000 0.435 158 K N 0.790 121.161 120.400 -0.048 0.000 2.218 158 K HA -0.046 4.275 4.320 0.001 0.000 0.205 158 K C 1.502 178.076 176.600 -0.043 0.000 1.046 158 K CA 0.867 57.127 56.287 -0.046 0.000 0.933 158 K CB -0.497 31.993 32.500 -0.018 0.000 0.728 158 K HN 0.474 nan 8.250 nan 0.000 0.454 159 L N 0.293 121.465 121.223 -0.085 0.000 2.747 159 L HA 0.011 4.351 4.340 0.001 0.000 0.248 159 L C 1.432 178.275 176.870 -0.045 0.000 1.191 159 L CA -0.130 54.683 54.840 -0.045 0.000 1.003 159 L CB -0.218 41.806 42.059 -0.057 0.000 1.235 159 L HN 0.084 nan 8.230 nan 0.000 0.426 160 A N -1.219 121.571 122.820 -0.051 0.000 2.295 160 A HA 0.140 4.460 4.320 0.001 0.000 0.193 160 A C 0.682 178.213 177.584 -0.087 0.000 1.512 160 A CA -0.283 51.714 52.037 -0.066 0.000 1.103 160 A CB 0.362 19.319 19.000 -0.072 0.000 1.331 160 A HN 0.301 nan 8.150 nan 0.000 0.501 161 E N 2.331 122.488 120.200 -0.071 0.000 1.858 161 E HA 0.266 4.617 4.350 0.001 0.000 0.267 161 E C -0.248 176.340 176.600 -0.019 0.000 1.215 161 E CA -0.362 55.988 56.400 -0.084 0.000 0.952 161 E CB -0.070 29.605 29.700 -0.042 0.000 1.058 161 E HN 0.469 nan 8.360 nan 0.000 0.407 162 H N 1.591 120.640 119.070 -0.035 0.000 1.452 162 H HA -0.205 4.352 4.556 0.001 0.000 0.090 162 H C -1.298 174.011 175.328 -0.032 0.000 2.848 162 H CA 1.127 57.154 56.048 -0.034 0.000 1.901 162 H CB -1.590 28.146 29.762 -0.043 0.000 2.257 162 H HN 0.481 nan 8.280 nan 0.000 0.961 163 P HA 0.135 nan 4.420 nan 0.000 0.215 163 P C 0.531 177.841 177.300 0.017 0.000 1.157 163 P CA 1.571 64.702 63.100 0.051 0.000 0.859 163 P CB 1.099 32.813 31.700 0.024 0.000 0.786 164 I N -2.456 118.099 120.570 -0.026 0.000 2.573 164 I HA 0.042 4.212 4.170 0.001 0.000 0.298 164 I C 0.382 176.386 176.117 -0.188 0.000 1.836 164 I CA -0.431 60.791 61.300 -0.129 0.000 1.009 164 I CB 1.953 39.829 38.000 -0.207 0.000 1.590 164 I HN -0.315 nan 8.210 nan 0.000 0.532 165 K N 1.621 121.889 120.400 -0.220 0.000 2.350 165 K HA 0.257 4.577 4.320 0.001 0.000 0.196 165 K C -0.400 175.997 176.600 -0.338 0.000 1.084 165 K CA 0.309 56.468 56.287 -0.213 0.000 0.967 165 K CB 0.624 33.050 32.500 -0.123 0.000 0.950 165 K HN 0.595 nan 8.250 nan 0.000 0.512 166 D N -1.819 118.300 120.400 -0.470 0.000 2.764 166 D HA 0.196 4.836 4.640 0.001 0.000 0.293 166 D C -1.682 174.192 176.300 -0.709 0.000 1.287 166 D CA -0.650 52.960 54.000 -0.651 0.000 0.768 166 D CB 0.651 41.261 40.800 -0.317 0.000 1.288 166 D HN -0.189 nan 8.370 nan 0.000 0.426 167 F N 0.500 120.321 119.950 -0.215 0.000 2.422 167 F HA 0.514 5.042 4.527 0.001 0.000 0.333 167 F C 0.575 176.377 175.800 0.004 0.000 1.095 167 F CA -1.192 56.683 58.000 -0.209 0.000 1.038 167 F CB 1.516 40.345 39.000 -0.285 0.000 1.156 167 F HN -0.017 nan 8.300 nan 0.000 0.483 168 V N 3.058 123.174 119.914 0.336 0.000 2.720 168 V HA -0.012 4.109 4.120 0.001 0.000 0.307 168 V C 0.042 176.236 176.094 0.166 0.000 1.071 168 V CA -0.009 62.417 62.300 0.211 0.000 1.199 168 V CB -0.030 31.942 31.823 0.249 0.000 0.900 168 V HN 0.724 nan 8.190 nan 0.000 0.494 169 K N 2.481 122.912 120.400 0.051 0.000 2.482 169 K HA 0.460 4.781 4.320 0.001 0.000 0.257 169 K C -1.122 175.449 176.600 -0.048 0.000 0.969 169 K CA -0.745 55.554 56.287 0.021 0.000 0.842 169 K CB 2.158 34.683 32.500 0.041 0.000 1.359 169 K HN 0.656 nan 8.250 nan 0.000 0.441 170 C N 2.966 122.254 119.300 -0.020 0.000 2.627 170 C HA 0.062 4.523 4.460 0.001 0.000 0.404 170 C C 0.945 175.990 174.990 0.092 0.000 1.340 170 C CA -0.204 58.837 59.018 0.038 0.000 1.758 170 C CB -1.108 26.698 27.740 0.111 0.000 2.501 170 C HN 0.868 nan 8.230 nan 0.000 0.588 171 D N 3.754 124.242 120.400 0.147 0.000 2.378 171 D HA -0.074 4.567 4.640 0.001 0.000 0.227 171 D C 1.108 177.478 176.300 0.116 0.000 1.012 171 D CA 0.528 54.603 54.000 0.124 0.000 0.905 171 D CB -0.095 40.791 40.800 0.143 0.000 0.895 171 D HN 0.403 nan 8.370 nan 0.000 0.532 172 V N -0.325 119.668 119.914 0.132 0.000 3.151 172 V HA 0.047 4.168 4.120 0.001 0.000 0.241 172 V C 1.684 177.825 176.094 0.078 0.000 1.173 172 V CA 1.117 63.476 62.300 0.098 0.000 1.154 172 V CB 0.674 32.558 31.823 0.101 0.000 0.898 172 V HN 0.613 nan 8.190 nan 0.000 0.473 173 C N -1.121 118.229 119.300 0.083 0.000 3.392 173 C HA 0.673 5.133 4.460 0.001 0.000 0.301 173 C C 2.050 177.071 174.990 0.052 0.000 1.354 173 C CA 0.397 59.453 59.018 0.063 0.000 1.732 173 C CB 0.034 27.814 27.740 0.066 0.000 2.269 173 C HN 1.087 nan 8.230 nan 0.000 0.673 174 G N 0.869 109.702 108.800 0.055 0.000 2.234 174 G HA2 -0.209 3.752 3.960 0.001 0.000 0.260 174 G HA3 -0.209 3.752 3.960 0.001 0.000 0.260 174 G C -0.031 174.889 174.900 0.034 0.000 0.987 174 G CA 0.662 45.786 45.100 0.040 0.000 0.625 174 G HN 0.638 nan 8.290 nan 0.000 0.532 175 E N 0.260 120.482 120.200 0.037 0.000 2.408 175 E HA 0.384 4.735 4.350 0.001 0.000 0.259 175 E C 1.306 177.921 176.600 0.025 0.000 1.110 175 E CA -0.412 56.004 56.400 0.027 0.000 0.929 175 E CB 0.403 30.125 29.700 0.036 0.000 0.971 175 E HN 0.436 nan 8.360 nan 0.000 0.438 176 L N 1.212 122.443 121.223 0.013 0.000 2.483 176 L HA 0.004 4.345 4.340 0.001 0.000 0.276 176 L C 0.129 177.034 176.870 0.059 0.000 1.213 176 L CA 0.004 54.870 54.840 0.043 0.000 0.843 176 L CB 0.250 42.285 42.059 -0.040 0.000 1.107 176 L HN 0.111 nan 8.230 nan 0.000 0.487 177 V N 2.883 122.859 119.914 0.103 0.000 2.628 177 V HA 0.585 4.706 4.120 0.001 0.000 0.306 177 V C -0.171 175.970 176.094 0.079 0.000 1.045 177 V CA -0.615 61.681 62.300 -0.007 0.000 0.905 177 V CB 1.847 33.610 31.823 -0.101 0.000 0.997 177 V HN 0.882 nan 8.190 nan 0.000 0.436 178 K N 4.052 124.267 120.400 -0.308 0.000 2.548 178 K HA 0.669 4.990 4.320 0.001 0.000 0.282 178 K C -3.262 172.906 176.600 -0.720 0.000 1.006 178 K CA -1.947 53.950 56.287 -0.651 0.000 0.892 178 K CB 2.244 34.189 32.500 -0.925 0.000 1.499 178 K HN 0.313 nan 8.250 nan 0.000 0.433 179 P HA -0.020 nan 4.420 nan 0.000 0.269 179 P C -0.120 176.827 177.300 -0.589 0.000 1.209 179 P CA -0.110 62.623 63.100 -0.612 0.000 0.776 179 P CB 0.722 32.029 31.700 -0.656 0.000 0.876 180 A N 3.649 126.142 122.820 -0.545 0.000 2.305 180 A HA 0.100 4.421 4.320 0.001 0.000 0.236 180 A C 1.050 178.307 177.584 -0.546 0.000 1.392 180 A CA -0.206 51.511 52.037 -0.533 0.000 1.205 180 A CB -1.746 16.671 19.000 -0.973 0.000 0.881 180 A HN 0.545 nan 8.150 nan 0.000 0.558 181 I N -2.113 118.089 120.570 -0.612 0.000 2.342 181 I HA 0.446 4.616 4.170 0.001 0.000 0.291 181 I C -0.227 175.683 176.117 -0.345 0.000 1.010 181 I CA -0.993 60.000 61.300 -0.513 0.000 1.308 181 I CB 1.204 38.832 38.000 -0.620 0.000 1.400 181 I HN -0.165 nan 8.210 nan 0.000 0.488 182 V N 6.645 126.373 119.914 -0.310 0.000 2.540 182 V HA 0.009 4.129 4.120 0.001 0.000 0.297 182 V C 0.303 176.285 176.094 -0.186 0.000 1.024 182 V CA 0.560 62.699 62.300 -0.268 0.000 1.105 182 V CB -0.529 31.116 31.823 -0.297 0.000 0.938 182 V HN 0.442 nan 8.190 nan 0.000 0.482 183 F N 3.755 123.441 119.950 -0.439 0.000 2.411 183 F HA 0.574 5.102 4.527 0.001 0.000 0.324 183 F C 0.299 175.904 175.800 -0.326 0.000 1.086 183 F CA -1.838 55.914 58.000 -0.414 0.000 1.028 183 F CB 0.616 39.452 39.000 -0.275 0.000 1.284 183 F HN 0.276 nan 8.300 nan 0.000 0.501 184 F N 0.825 120.823 119.950 0.079 0.000 2.543 184 F HA 0.402 4.929 4.527 0.001 0.000 0.375 184 F C 1.169 177.031 175.800 0.103 0.000 1.075 184 F CA 0.958 58.989 58.000 0.051 0.000 1.225 184 F CB -0.010 39.029 39.000 0.065 0.000 1.099 184 F HN 0.614 nan 8.300 nan 0.000 0.561 185 G N 1.891 110.834 108.800 0.238 0.000 2.218 185 G HA2 -0.195 3.766 3.960 0.001 0.000 0.216 185 G HA3 -0.195 3.766 3.960 0.001 0.000 0.216 185 G C 0.068 175.032 174.900 0.108 0.000 0.994 185 G CA -0.437 44.766 45.100 0.172 0.000 0.637 185 G HN 0.539 nan 8.290 nan 0.000 0.505 186 E N 0.670 120.911 120.200 0.068 0.000 2.232 186 E HA 0.500 4.851 4.350 0.001 0.000 0.265 186 E C -0.921 175.680 176.600 0.002 0.000 1.001 186 E CA -0.883 55.527 56.400 0.017 0.000 0.870 186 E CB 0.917 30.592 29.700 -0.041 0.000 1.175 186 E HN 0.179 nan 8.360 nan 0.000 0.407 187 D N 0.906 121.306 120.400 0.001 0.000 2.312 187 D HA 0.233 4.873 4.640 0.001 0.000 0.248 187 D C -0.058 176.235 176.300 -0.012 0.000 1.086 187 D CA -0.217 53.795 54.000 0.020 0.000 0.948 187 D CB 0.743 41.565 40.800 0.037 0.000 1.162 187 D HN 0.190 nan 8.370 nan 0.000 0.446 188 L N 1.782 123.021 121.223 0.027 0.000 2.456 188 L HA 0.350 4.691 4.340 0.001 0.000 0.257 188 L C -1.757 175.146 176.870 0.054 0.000 1.162 188 L CA -1.695 53.149 54.840 0.006 0.000 0.808 188 L CB -0.049 42.004 42.059 -0.009 0.000 1.136 188 L HN 0.196 nan 8.230 nan 0.000 0.466 189 P HA 0.015 nan 4.420 nan 0.000 0.269 189 P C -0.394 176.991 177.300 0.143 0.000 1.209 189 P CA -0.230 62.907 63.100 0.061 0.000 0.776 189 P CB 0.808 32.534 31.700 0.044 0.000 0.876 190 D N 1.223 121.683 120.400 0.099 0.000 2.149 190 D HA -0.185 4.456 4.640 0.001 0.000 0.194 190 D C 2.004 178.382 176.300 0.129 0.000 1.001 190 D CA 2.187 56.250 54.000 0.105 0.000 0.849 190 D CB -0.635 40.202 40.800 0.060 0.000 0.939 190 D HN 0.496 nan 8.370 nan 0.000 0.449 191 S N -0.204 115.571 115.700 0.125 0.000 2.402 191 S HA -0.223 4.248 4.470 0.001 0.000 0.233 191 S C 1.911 176.630 174.600 0.199 0.000 1.030 191 S CA 0.646 58.920 58.200 0.124 0.000 1.003 191 S CB -0.720 62.538 63.200 0.096 0.000 0.813 191 S HN 0.292 nan 8.310 nan 0.000 0.477 192 F N 3.944 123.968 119.950 0.124 0.000 2.000 192 F HA -0.105 4.423 4.527 0.001 0.000 0.295 192 F C 2.733 178.690 175.800 0.261 0.000 1.159 192 F CA 1.870 59.994 58.000 0.206 0.000 1.171 192 F CB -1.141 37.968 39.000 0.182 0.000 0.971 192 F HN 0.321 nan 8.300 nan 0.000 0.479 193 S N -0.167 115.539 115.700 0.010 0.000 2.383 193 S HA -0.239 4.232 4.470 0.001 0.000 0.229 193 S C 1.853 176.451 174.600 -0.003 0.000 1.030 193 S CA 1.510 59.666 58.200 -0.073 0.000 1.002 193 S CB -0.977 62.275 63.200 0.087 0.000 0.829 193 S HN 0.635 nan 8.310 nan 0.000 0.467 194 E N 0.965 121.192 120.200 0.045 0.000 2.051 194 E HA -0.092 4.258 4.350 0.001 0.000 0.192 194 E C 2.200 178.822 176.600 0.037 0.000 0.991 194 E CA 1.642 58.061 56.400 0.033 0.000 0.799 194 E CB -0.408 29.317 29.700 0.042 0.000 0.748 194 E HN 0.586 nan 8.360 nan 0.000 0.449 195 T N 0.668 115.271 114.554 0.082 0.000 2.821 195 T HA -0.163 4.188 4.350 0.001 0.000 0.267 195 T C 1.253 176.084 174.700 0.217 0.000 1.046 195 T CA 0.755 62.924 62.100 0.115 0.000 1.139 195 T CB -0.360 68.571 68.868 0.104 0.000 0.871 195 T HN 0.432 nan 8.240 nan 0.000 0.454 196 W N 2.042 123.342 121.300 -0.000 0.000 2.342 196 W HA -0.129 4.532 4.660 0.001 0.000 0.297 196 W C 1.885 178.346 176.519 -0.097 0.000 1.213 196 W CA 0.362 57.636 57.345 -0.119 0.000 1.251 196 W CB -0.276 28.880 29.460 -0.507 0.000 1.136 196 W HN 0.134 nan 8.180 nan 0.000 0.526 197 L N 2.054 123.135 121.223 -0.237 0.000 2.046 197 L HA -0.257 4.083 4.340 0.001 0.000 0.208 197 L C 2.189 178.914 176.870 -0.243 0.000 1.077 197 L CA 2.455 57.102 54.840 -0.323 0.000 0.747 197 L CB -1.697 40.270 42.059 -0.153 0.000 0.896 197 L HN 0.153 nan 8.230 nan 0.000 0.432 198 N N 0.180 118.815 118.700 -0.108 0.000 2.080 198 N HA -0.213 4.527 4.740 0.001 0.000 0.189 198 N C 1.319 176.817 175.510 -0.019 0.000 1.036 198 N CA 1.861 54.884 53.050 -0.045 0.000 0.846 198 N CB -0.075 38.407 38.487 -0.007 0.000 1.015 198 N HN 0.355 nan 8.380 nan 0.000 0.423 199 D N 0.013 120.409 120.400 -0.007 0.000 2.219 199 D HA -0.074 4.567 4.640 0.001 0.000 0.205 199 D C 1.883 178.170 176.300 -0.022 0.000 0.970 199 D CA 0.502 54.546 54.000 0.074 0.000 0.851 199 D CB -0.381 40.567 40.800 0.246 0.000 0.943 199 D HN 0.204 nan 8.370 nan 0.000 0.488 200 S N 0.103 115.508 115.700 -0.493 0.000 2.356 200 S HA -0.143 4.327 4.470 0.001 0.000 0.223 200 S C 1.705 176.139 174.600 -0.278 0.000 1.032 200 S CA 0.980 58.743 58.200 -0.728 0.000 1.005 200 S CB 0.073 62.580 63.200 -1.156 0.000 0.867 200 S HN 0.118 nan 8.310 nan 0.000 0.449 201 E N -0.157 119.939 120.200 -0.173 0.000 2.107 201 E HA -0.119 4.231 4.350 0.001 0.000 0.191 201 E C 1.560 178.168 176.600 0.014 0.000 0.982 201 E CA 0.694 57.047 56.400 -0.080 0.000 0.809 201 E CB -0.525 29.140 29.700 -0.058 0.000 0.756 201 E HN 0.784 nan 8.360 nan 0.000 0.459 202 W N 1.952 123.187 121.300 -0.109 0.000 2.318 202 W HA -0.203 4.458 4.660 0.001 0.000 0.313 202 W C 1.961 178.453 176.519 -0.044 0.000 1.221 202 W CA 1.613 58.927 57.345 -0.053 0.000 1.266 202 W CB -0.497 28.951 29.460 -0.021 0.000 1.150 202 W HN -0.018 nan 8.180 nan 0.000 0.496 203 L N 0.469 121.754 121.223 0.104 0.000 2.012 203 L HA -0.266 4.074 4.340 0.001 0.000 0.210 203 L C 2.896 179.656 176.870 -0.183 0.000 1.073 203 L CA 1.664 56.445 54.840 -0.098 0.000 0.748 203 L CB -0.980 41.117 42.059 0.063 0.000 0.891 203 L HN -0.058 nan 8.230 nan 0.000 0.431 204 R N -0.098 120.327 120.500 -0.126 0.000 2.105 204 R HA -0.233 4.108 4.340 0.001 0.000 0.239 204 R C 2.120 178.337 176.300 -0.139 0.000 1.135 204 R CA 1.656 57.685 56.100 -0.118 0.000 0.967 204 R CB -0.437 29.802 30.300 -0.101 0.000 0.861 204 R HN 0.516 nan 8.270 nan 0.000 0.442 205 E N 1.096 121.194 120.200 -0.171 0.000 2.051 205 E HA -0.140 4.211 4.350 0.001 0.000 0.192 205 E C 0.158 176.627 176.600 -0.218 0.000 0.991 205 E CA 1.214 57.508 56.400 -0.176 0.000 0.799 205 E CB 0.222 29.813 29.700 -0.181 0.000 0.748 205 E HN -0.002 nan 8.360 nan 0.000 0.449 216 Q N -0.653 119.160 119.800 0.022 0.000 2.280 216 Q HA 0.329 4.670 4.340 0.001 0.000 0.228 216 Q C -1.727 174.415 176.000 0.237 0.000 0.857 216 Q CA -0.288 55.563 55.803 0.079 0.000 0.939 216 Q CB 0.384 29.117 28.738 -0.009 0.000 1.114 216 Q HN 0.521 nan 8.270 nan 0.000 0.514 217 P HA 0.322 nan 4.420 nan 0.000 0.279 217 P C -0.836 176.516 177.300 0.086 0.000 1.276 217 P CA -0.327 62.857 63.100 0.140 0.000 0.801 217 P CB 1.010 32.734 31.700 0.041 0.000 1.127 218 L N -0.640 120.627 121.223 0.073 0.000 2.434 218 L HA 0.537 4.878 4.340 0.001 0.000 0.260 218 L C -1.155 175.720 176.870 0.009 0.000 0.983 218 L CA -1.109 53.700 54.840 -0.051 0.000 0.820 218 L CB 2.502 44.464 42.059 -0.162 0.000 1.361 218 L HN -0.014 nan 8.230 nan 0.000 0.410 219 V N 3.517 123.423 119.914 -0.012 0.000 2.409 219 V HA 0.451 4.572 4.120 0.001 0.000 0.290 219 V C -0.235 175.826 176.094 -0.054 0.000 1.017 219 V CA -0.280 62.016 62.300 -0.007 0.000 0.841 219 V CB 1.793 33.653 31.823 0.063 0.000 1.003 219 V HN 0.462 nan 8.190 nan 0.000 0.426 220 I N 5.210 125.673 120.570 -0.179 0.000 2.330 220 I HA 0.398 4.569 4.170 0.001 0.000 0.289 220 I C -0.367 175.756 176.117 0.010 0.000 1.001 220 I CA -0.743 60.483 61.300 -0.125 0.000 1.193 220 I CB 1.845 39.709 38.000 -0.227 0.000 1.345 220 I HN 0.267 nan 8.210 nan 0.000 0.461 221 V N 7.529 127.444 119.914 0.001 0.000 2.364 221 V HA 0.351 4.471 4.120 0.001 0.000 0.272 221 V C 0.004 176.030 176.094 -0.113 0.000 1.036 221 V CA -0.496 61.816 62.300 0.020 0.000 0.880 221 V CB 1.608 33.488 31.823 0.096 0.000 0.991 221 V HN 0.539 nan 8.190 nan 0.000 0.460 222 V N 3.745 123.603 119.914 -0.093 0.000 2.789 222 V HA 0.924 5.045 4.120 0.001 0.000 0.311 222 V C 0.535 176.448 176.094 -0.302 0.000 1.073 222 V CA 0.256 62.378 62.300 -0.296 0.000 0.921 222 V CB 1.531 33.056 31.823 -0.496 0.000 1.009 222 V HN 1.491 nan 8.190 nan 0.000 0.426 223 G N 3.179 111.792 108.800 -0.312 0.000 2.314 223 G HA2 -0.078 3.882 3.960 0.001 0.000 0.292 223 G HA3 -0.078 3.882 3.960 0.001 0.000 0.292 223 G C 0.214 175.007 174.900 -0.178 0.000 1.059 223 G CA 0.903 45.855 45.100 -0.248 0.000 0.982 223 G HN 2.007 nan 8.290 nan 0.000 0.505 224 T N -1.948 112.519 114.554 -0.145 0.000 2.982 224 T HA 0.613 4.964 4.350 0.001 0.000 0.321 224 T C 1.225 175.877 174.700 -0.081 0.000 1.229 224 T CA 0.745 62.778 62.100 -0.111 0.000 1.044 224 T CB 1.069 69.879 68.868 -0.096 0.000 1.184 224 T HN 1.150 nan 8.240 nan 0.000 0.477 225 S N 3.675 119.332 115.700 -0.073 0.000 2.603 225 S HA 0.167 4.638 4.470 0.001 0.000 0.220 225 S C 1.188 175.769 174.600 -0.031 0.000 0.967 225 S CA -0.002 58.167 58.200 -0.052 0.000 0.920 225 S CB -0.994 62.175 63.200 -0.052 0.000 0.773 225 S HN 0.954 nan 8.310 nan 0.000 0.529 226 L N -0.356 120.847 121.223 -0.035 0.000 3.677 226 L HA -0.271 4.069 4.340 0.001 0.000 0.464 226 L C 1.235 178.031 176.870 -0.124 0.000 1.278 226 L CA 0.297 55.110 54.840 -0.045 0.000 0.806 226 L CB -1.961 40.104 42.059 0.010 0.000 1.610 226 L HN 0.525 nan 8.230 nan 0.000 0.867 227 A N -1.260 121.495 122.820 -0.110 0.000 2.343 227 A HA 0.502 4.822 4.320 0.001 0.000 0.223 227 A C 0.577 178.099 177.584 -0.103 0.000 1.214 227 A CA 0.241 52.226 52.037 -0.087 0.000 0.900 227 A CB 0.627 19.620 19.000 -0.013 0.000 0.942 227 A HN 0.149 nan 8.150 nan 0.000 0.507 228 V N 0.834 120.674 119.914 -0.124 0.000 2.394 228 V HA 0.378 4.498 4.120 0.001 0.000 0.282 228 V C -0.775 175.247 176.094 -0.120 0.000 1.031 228 V CA -0.505 61.789 62.300 -0.011 0.000 0.881 228 V CB 0.533 32.401 31.823 0.075 0.000 0.982 228 V HN 0.403 nan 8.190 nan 0.000 0.451 229 Y N 5.432 125.825 120.300 0.154 0.000 2.453 229 Y HA 0.443 4.994 4.550 0.001 0.000 0.326 229 Y C -0.875 175.109 175.900 0.141 0.000 1.186 229 Y CA -1.742 56.448 58.100 0.149 0.000 1.200 229 Y CB 1.318 39.843 38.460 0.108 0.000 1.247 229 Y HN 0.457 nan 8.280 nan 0.000 0.482 230 P HA -0.067 nan 4.420 nan 0.000 0.245 230 P C 1.352 178.837 177.300 0.307 0.000 1.212 230 P CA 0.670 64.003 63.100 0.388 0.000 0.774 230 P CB 0.006 31.902 31.700 0.326 0.000 0.999 231 F N 2.551 122.534 119.950 0.056 0.000 2.120 231 F HA -0.205 4.322 4.527 0.001 0.000 0.300 231 F C 2.209 177.947 175.800 -0.103 0.000 1.095 231 F CA 1.691 59.675 58.000 -0.027 0.000 1.249 231 F CB -0.456 38.442 39.000 -0.170 0.000 0.995 231 F HN -0.026 nan 8.300 nan 0.000 0.480 232 A N -1.302 121.504 122.820 -0.024 0.000 2.259 232 A HA -0.105 4.216 4.320 0.001 0.000 0.212 232 A C 2.097 179.618 177.584 -0.106 0.000 1.178 232 A CA 1.611 53.495 52.037 -0.256 0.000 0.734 232 A CB -0.831 17.620 19.000 -0.915 0.000 0.774 232 A HN 0.382 nan 8.150 nan 0.000 0.481 233 S N -0.638 115.083 115.700 0.036 0.000 2.548 233 S HA 0.182 4.652 4.470 0.001 0.000 0.215 233 S C 1.534 176.080 174.600 -0.089 0.000 0.976 233 S CA -0.033 58.224 58.200 0.094 0.000 0.908 233 S CB -0.174 63.146 63.200 0.199 0.000 0.781 233 S HN 0.568 nan 8.310 nan 0.000 0.519 234 L N 2.252 123.284 121.223 -0.319 0.000 2.017 234 L HA -0.072 4.269 4.340 0.001 0.000 0.208 234 L C -0.467 176.170 176.870 -0.389 0.000 1.073 234 L CA 1.386 55.855 54.840 -0.617 0.000 0.745 234 L CB -1.943 39.427 42.059 -1.148 0.000 0.894 234 L HN 0.202 nan 8.230 nan 0.000 0.432 235 P HA -0.230 nan 4.420 nan 0.000 0.216 235 P C 1.203 178.381 177.300 -0.203 0.000 1.150 235 P CA 1.778 64.734 63.100 -0.240 0.000 0.837 235 P CB -0.135 31.422 31.700 -0.239 0.000 0.786 236 E N 0.773 120.888 120.200 -0.141 0.000 2.274 236 E HA -0.158 4.193 4.350 0.001 0.000 0.194 236 E C 1.410 177.998 176.600 -0.020 0.000 0.996 236 E CA 0.799 57.145 56.400 -0.091 0.000 0.840 236 E CB -0.600 29.074 29.700 -0.043 0.000 0.772 236 E HN 0.339 nan 8.360 nan 0.000 0.491 237 E N 0.768 120.994 120.200 0.043 0.000 2.489 237 E HA 0.138 4.489 4.350 0.001 0.000 0.193 237 E C 0.239 176.971 176.600 0.219 0.000 1.057 237 E CA -0.225 56.267 56.400 0.152 0.000 0.866 237 E CB 0.177 30.060 29.700 0.305 0.000 0.916 237 E HN 0.337 nan 8.360 nan 0.000 0.500 238 I N 3.039 123.709 120.570 0.166 0.000 2.618 238 I HA 0.013 4.184 4.170 0.001 0.000 0.284 238 I C -2.129 174.030 176.117 0.070 0.000 1.146 238 I CA -1.942 59.469 61.300 0.185 0.000 1.425 238 I CB 0.217 38.270 38.000 0.089 0.000 1.383 238 I HN -0.284 nan 8.210 nan 0.000 0.562 239 P HA -0.027 nan 4.420 nan 0.000 0.260 239 P C 0.456 177.753 177.300 -0.005 0.000 1.185 239 P CA 0.126 63.225 63.100 -0.002 0.000 0.763 239 P CB 0.346 32.032 31.700 -0.023 0.000 0.776 240 R N 2.925 123.416 120.500 -0.016 0.000 2.261 240 R HA -0.209 4.132 4.340 0.001 0.000 0.236 240 R C 0.731 177.022 176.300 -0.014 0.000 1.141 240 R CA 1.516 57.604 56.100 -0.020 0.000 1.001 240 R CB 0.052 30.338 30.300 -0.023 0.000 0.866 240 R HN 0.325 nan 8.270 nan 0.000 0.468 241 K N -1.092 119.300 120.400 -0.014 0.000 2.404 241 K HA 0.131 4.452 4.320 0.001 0.000 0.194 241 K C -0.118 176.481 176.600 -0.002 0.000 1.023 241 K CA 0.162 56.442 56.287 -0.011 0.000 1.094 241 K CB 0.768 33.255 32.500 -0.022 0.000 0.841 241 K HN -0.105 nan 8.250 nan 0.000 0.523 242 V N 1.808 121.724 119.914 0.003 0.000 2.435 242 V HA 0.197 4.317 4.120 0.001 0.000 0.290 242 V C 0.023 176.127 176.094 0.016 0.000 1.030 242 V CA -1.252 61.058 62.300 0.016 0.000 0.881 242 V CB 1.593 33.434 31.823 0.030 0.000 0.983 242 V HN 0.074 nan 8.190 nan 0.000 0.445 243 K N 5.490 125.896 120.400 0.009 0.000 2.379 243 K HA 0.291 4.612 4.320 0.001 0.000 0.284 243 K C 0.106 176.703 176.600 -0.005 0.000 1.044 243 K CA -0.315 55.968 56.287 -0.006 0.000 0.974 243 K CB 0.404 32.878 32.500 -0.042 0.000 0.962 243 K HN 0.800 nan 8.250 nan 0.000 0.474 244 R N 1.591 122.118 120.500 0.044 0.000 2.589 244 R HA 0.508 4.848 4.340 0.001 0.000 0.293 244 R C -1.073 175.324 176.300 0.162 0.000 0.963 244 R CA -1.048 55.117 56.100 0.109 0.000 0.905 244 R CB 1.405 31.788 30.300 0.138 0.000 1.144 244 R HN 0.130 nan 8.270 nan 0.000 0.459 245 V N 3.586 123.554 119.914 0.090 0.000 2.628 245 V HA 0.438 4.559 4.120 0.001 0.000 0.306 245 V C -0.398 175.556 176.094 -0.234 0.000 1.045 245 V CA -0.999 61.274 62.300 -0.045 0.000 0.905 245 V CB 1.942 33.734 31.823 -0.053 0.000 0.997 245 V HN 0.622 nan 8.190 nan 0.000 0.436 246 L N 4.159 125.061 121.223 -0.534 0.000 2.376 246 L HA 0.553 4.894 4.340 0.001 0.000 0.275 246 L C -1.148 175.359 176.870 -0.604 0.000 0.987 246 L CA -0.246 54.102 54.840 -0.820 0.000 0.828 246 L CB 1.506 42.625 42.059 -1.566 0.000 1.249 246 L HN 0.870 nan 8.230 nan 0.000 0.409 247 C N 6.816 125.768 119.300 -0.581 0.000 2.294 247 C HA 0.586 5.047 4.460 0.001 0.000 0.319 247 C C -0.472 174.243 174.990 -0.458 0.000 1.164 247 C CA -0.376 58.256 59.018 -0.644 0.000 1.497 247 C CB -0.511 26.566 27.740 -1.104 0.000 2.061 247 C HN 0.928 nan 8.230 nan 0.000 0.438 248 N N 3.834 122.334 118.700 -0.333 0.000 2.504 248 N HA 0.248 4.988 4.740 0.001 0.000 0.268 248 N C 0.390 175.815 175.510 -0.141 0.000 1.184 248 N CA -0.607 52.297 53.050 -0.242 0.000 0.875 248 N CB 1.522 39.877 38.487 -0.219 0.000 1.630 248 N HN 0.599 nan 8.380 nan 0.000 0.486 249 L N 0.906 121.999 121.223 -0.217 0.000 2.353 249 L HA -0.001 4.339 4.340 0.001 0.000 0.220 249 L C 0.060 176.767 176.870 -0.272 0.000 1.133 249 L CA 1.242 55.929 54.840 -0.254 0.000 0.798 249 L CB -0.202 41.656 42.059 -0.335 0.000 0.922 249 L HN 0.442 nan 8.230 nan 0.000 0.445 250 E N -1.382 118.710 120.200 -0.180 0.000 2.356 250 E HA 0.253 4.604 4.350 0.001 0.000 0.275 250 E C -0.885 175.697 176.600 -0.031 0.000 0.904 250 E CA -0.551 55.723 56.400 -0.211 0.000 0.757 250 E CB 1.796 31.396 29.700 -0.167 0.000 1.232 250 E HN -0.190 nan 8.360 nan 0.000 0.442 251 T N 1.685 116.277 114.554 0.064 0.000 2.834 251 T HA 0.327 4.678 4.350 0.001 0.000 0.298 251 T C 0.108 174.839 174.700 0.053 0.000 0.966 251 T CA -0.357 61.800 62.100 0.095 0.000 1.141 251 T CB 0.154 69.110 68.868 0.146 0.000 0.905 251 T HN 0.339 nan 8.240 nan 0.000 0.535 252 V N 0.610 120.567 119.914 0.073 0.000 3.167 252 V HA 1.019 5.140 4.120 0.001 0.000 0.310 252 V C 0.813 177.001 176.094 0.157 0.000 1.207 252 V CA -0.244 62.103 62.300 0.079 0.000 1.059 252 V CB 1.011 32.851 31.823 0.028 0.000 1.079 252 V HN 1.060 nan 8.190 nan 0.000 0.446 253 G N 1.015 109.876 108.800 0.102 0.000 2.627 253 G HA2 -0.404 3.557 3.960 0.001 0.000 0.312 253 G HA3 -0.404 3.557 3.960 0.001 0.000 0.312 253 G C 0.514 175.461 174.900 0.078 0.000 1.299 253 G CA 1.334 46.490 45.100 0.094 0.000 0.989 253 G HN 1.372 nan 8.290 nan 0.000 0.547 254 D N -0.305 120.096 120.400 0.002 0.000 2.309 254 D HA 0.070 4.711 4.640 0.001 0.000 0.212 254 D C 2.328 178.524 176.300 -0.172 0.000 0.968 254 D CA 1.419 55.348 54.000 -0.119 0.000 0.882 254 D CB -0.184 40.475 40.800 -0.236 0.000 0.918 254 D HN 0.342 nan 8.370 nan 0.000 0.503 255 F N 0.257 120.199 119.950 -0.013 0.000 2.325 255 F HA 0.072 4.600 4.527 0.001 0.000 0.299 255 F C 2.345 178.141 175.800 -0.007 0.000 1.090 255 F CA 0.681 58.670 58.000 -0.017 0.000 1.392 255 F CB -0.037 38.946 39.000 -0.030 0.000 1.053 255 F HN -0.113 nan 8.300 nan 0.000 0.521 256 K N 0.382 120.883 120.400 0.168 0.000 2.078 256 K HA 0.061 4.382 4.320 0.001 0.000 0.203 256 K C 2.303 178.935 176.600 0.054 0.000 1.043 256 K CA 0.960 57.307 56.287 0.100 0.000 0.960 256 K CB -0.263 32.287 32.500 0.084 0.000 0.761 256 K HN 0.086 nan 8.250 nan 0.000 0.448 257 A N 1.175 124.018 122.820 0.038 0.000 1.898 257 A HA -0.058 4.263 4.320 0.001 0.000 0.216 257 A C 0.696 178.281 177.584 0.001 0.000 1.181 257 A CA 1.309 53.357 52.037 0.019 0.000 0.620 257 A CB -0.142 18.870 19.000 0.019 0.000 0.819 257 A HN 0.409 nan 8.150 nan 0.000 0.442 258 N N -0.190 118.498 118.700 -0.021 0.000 2.723 258 N HA 0.130 4.871 4.740 0.001 0.000 0.290 258 N C -0.896 174.584 175.510 -0.049 0.000 1.882 258 N CA -0.204 52.825 53.050 -0.035 0.000 0.851 258 N CB 0.924 39.382 38.487 -0.049 0.000 1.234 258 N HN 0.443 nan 8.380 nan 0.000 0.491 259 K N 1.388 121.781 120.400 -0.012 0.000 2.527 259 K HA 0.047 4.368 4.320 0.001 0.000 0.278 259 K C -0.215 176.380 176.600 -0.008 0.000 0.981 259 K CA 0.375 56.666 56.287 0.007 0.000 1.009 259 K CB 0.829 33.352 32.500 0.037 0.000 0.895 259 K HN 0.228 nan 8.250 nan 0.000 0.493 260 R N 4.053 124.551 120.500 -0.004 0.000 2.637 260 R HA 0.196 4.536 4.340 0.001 0.000 0.291 260 R C -1.922 174.386 176.300 0.013 0.000 0.963 260 R CA -2.165 53.931 56.100 -0.007 0.000 0.901 260 R CB 1.324 31.610 30.300 -0.024 0.000 1.160 260 R HN 0.481 nan 8.270 nan 0.000 0.457 261 P HA -0.220 nan 4.420 nan 0.000 0.217 261 P C 0.939 178.251 177.300 0.019 0.000 1.148 261 P CA 1.588 64.696 63.100 0.013 0.000 0.834 261 P CB 0.225 31.930 31.700 0.008 0.000 0.783 262 T N -6.100 108.467 114.554 0.022 0.000 3.086 262 T HA 0.094 4.444 4.350 0.001 0.000 0.250 262 T C 0.450 175.175 174.700 0.041 0.000 1.074 262 T CA -0.316 61.801 62.100 0.029 0.000 0.988 262 T CB -0.523 68.361 68.868 0.028 0.000 0.988 262 T HN -0.088 nan 8.240 nan 0.000 0.530 263 D N 1.801 122.236 120.400 0.058 0.000 2.443 263 D HA 0.283 4.924 4.640 0.001 0.000 0.239 263 D C -0.309 176.030 176.300 0.064 0.000 1.136 263 D CA 0.146 54.213 54.000 0.112 0.000 0.879 263 D CB 0.810 41.725 40.800 0.191 0.000 1.195 263 D HN 0.345 nan 8.370 nan 0.000 0.443 264 L N 3.213 124.460 121.223 0.040 0.000 2.343 264 L HA 0.456 4.797 4.340 0.001 0.000 0.278 264 L C -0.204 176.584 176.870 -0.136 0.000 0.996 264 L CA -0.596 54.223 54.840 -0.035 0.000 0.831 264 L CB 1.273 43.318 42.059 -0.024 0.000 1.232 264 L HN 0.148 nan 8.230 nan 0.000 0.413 265 I N 3.992 124.446 120.570 -0.193 0.000 2.404 265 I HA 0.423 4.594 4.170 0.001 0.000 0.293 265 I C -0.561 175.314 176.117 -0.404 0.000 0.992 265 I CA -0.882 60.206 61.300 -0.354 0.000 1.149 265 I CB 2.242 40.027 38.000 -0.358 0.000 1.315 265 I HN 0.190 nan 8.210 nan 0.000 0.446 266 V N 5.226 124.879 119.914 -0.435 0.000 2.357 266 V HA 0.213 4.334 4.120 0.001 0.000 0.281 266 V C -0.221 175.680 176.094 -0.323 0.000 1.015 266 V CA -0.744 61.350 62.300 -0.342 0.000 0.827 266 V CB 0.806 32.479 31.823 -0.251 0.000 1.018 266 V HN 0.576 nan 8.190 nan 0.000 0.432 267 H N 4.384 123.356 119.070 -0.164 0.000 3.198 267 H HA 0.399 4.956 4.556 0.001 0.000 0.255 267 H C 0.170 175.389 175.328 -0.182 0.000 1.729 267 H CA 0.259 56.195 56.048 -0.187 0.000 1.495 267 H CB 0.268 29.945 29.762 -0.142 0.000 1.807 267 H HN 0.752 nan 8.280 nan 0.000 0.554 268 Q N 1.263 120.992 119.800 -0.119 0.000 2.456 268 Q HA 0.305 4.645 4.340 0.001 0.000 0.284 268 Q C -1.282 174.622 176.000 -0.159 0.000 1.061 268 Q CA -0.870 54.882 55.803 -0.085 0.000 0.799 268 Q CB 1.590 30.362 28.738 0.056 0.000 1.445 268 Q HN 0.309 nan 8.270 nan 0.000 0.411 269 Y N 0.876 121.192 120.300 0.027 0.000 2.397 269 Y HA 0.043 4.593 4.550 0.001 0.000 0.335 269 Y C 1.719 177.649 175.900 0.051 0.000 1.213 269 Y CA 0.977 59.086 58.100 0.015 0.000 1.391 269 Y CB 1.196 39.680 38.460 0.040 0.000 1.293 269 Y HN 0.892 nan 8.280 nan 0.000 0.557 270 S N -0.291 115.486 115.700 0.127 0.000 2.383 270 S HA -0.225 4.246 4.470 0.001 0.000 0.229 270 S C 1.259 176.063 174.600 0.341 0.000 1.030 270 S CA 1.741 59.987 58.200 0.077 0.000 1.002 270 S CB -0.156 62.882 63.200 -0.269 0.000 0.829 270 S HN 0.749 nan 8.310 nan 0.000 0.467 271 D N 1.592 122.176 120.400 0.306 0.000 2.097 271 D HA -0.022 4.619 4.640 0.001 0.000 0.197 271 D C 2.070 178.541 176.300 0.285 0.000 0.984 271 D CA 1.323 55.511 54.000 0.314 0.000 0.826 271 D CB -0.391 40.550 40.800 0.235 0.000 0.973 271 D HN 0.450 nan 8.370 nan 0.000 0.460 272 E N 0.257 120.618 120.200 0.268 0.000 2.051 272 E HA -0.137 4.214 4.350 0.001 0.000 0.192 272 E C 1.785 178.529 176.600 0.240 0.000 0.991 272 E CA 0.402 56.939 56.400 0.229 0.000 0.799 272 E CB -0.431 29.412 29.700 0.239 0.000 0.748 272 E HN 0.235 nan 8.360 nan 0.000 0.449 273 F N 1.098 121.131 119.950 0.138 0.000 2.120 273 F HA -0.241 4.287 4.527 0.001 0.000 0.300 273 F C 2.045 177.923 175.800 0.129 0.000 1.095 273 F CA 1.618 59.686 58.000 0.114 0.000 1.249 273 F CB -0.617 38.440 39.000 0.096 0.000 0.995 273 F HN 0.024 nan 8.300 nan 0.000 0.480 274 A N 0.190 123.068 122.820 0.096 0.000 1.877 274 A HA -0.165 4.155 4.320 0.001 0.000 0.216 274 A C 2.208 179.666 177.584 -0.210 0.000 1.186 274 A CA 1.689 53.660 52.037 -0.110 0.000 0.620 274 A CB -0.838 18.236 19.000 0.123 0.000 0.822 274 A HN 0.442 nan 8.150 nan 0.000 0.443 275 E N 0.039 120.234 120.200 -0.008 0.000 2.058 275 E HA -0.223 4.127 4.350 0.001 0.000 0.194 275 E C 2.234 178.803 176.600 -0.051 0.000 0.997 275 E CA 1.567 57.981 56.400 0.023 0.000 0.801 275 E CB -0.391 29.387 29.700 0.130 0.000 0.746 275 E HN 0.775 nan 8.360 nan 0.000 0.450 276 Q N 0.126 119.895 119.800 -0.053 0.000 2.119 276 Q HA -0.039 4.301 4.340 0.001 0.000 0.201 276 Q C 2.417 178.328 176.000 -0.147 0.000 0.972 276 Q CA 0.558 56.324 55.803 -0.063 0.000 0.847 276 Q CB -0.025 28.711 28.738 -0.002 0.000 0.903 276 Q HN 0.256 nan 8.270 nan 0.000 0.433 277 L N 0.365 121.415 121.223 -0.287 0.000 2.056 277 L HA -0.145 4.196 4.340 0.001 0.000 0.207 277 L C 2.186 178.914 176.870 -0.236 0.000 1.078 277 L CA 0.840 55.496 54.840 -0.306 0.000 0.749 277 L CB -0.099 41.661 42.059 -0.499 0.000 0.901 277 L HN 0.104 nan 8.230 nan 0.000 0.433 278 V N 0.117 119.885 119.914 -0.244 0.000 2.343 278 V HA -0.311 3.809 4.120 0.001 0.000 0.247 278 V C 2.446 178.465 176.094 -0.126 0.000 1.051 278 V CA 2.095 64.281 62.300 -0.189 0.000 1.036 278 V CB -0.537 31.084 31.823 -0.337 0.000 0.654 278 V HN 0.547 nan 8.190 nan 0.000 0.451 279 E N -0.052 120.092 120.200 -0.093 0.000 2.077 279 E HA -0.257 4.093 4.350 0.001 0.000 0.193 279 E C 2.169 178.714 176.600 -0.090 0.000 0.989 279 E CA 1.356 57.726 56.400 -0.049 0.000 0.800 279 E CB -0.033 29.655 29.700 -0.021 0.000 0.746 279 E HN 0.527 nan 8.360 nan 0.000 0.452 280 E N 0.280 120.405 120.200 -0.125 0.000 2.204 280 E HA -0.111 4.239 4.350 0.001 0.000 0.194 280 E C 2.143 178.612 176.600 -0.218 0.000 0.989 280 E CA 0.593 56.911 56.400 -0.136 0.000 0.824 280 E CB 0.016 29.647 29.700 -0.116 0.000 0.756 280 E HN 0.419 nan 8.360 nan 0.000 0.477 281 L N -0.780 120.231 121.223 -0.352 0.000 2.375 281 L HA 0.113 4.454 4.340 0.001 0.000 0.215 281 L C 1.145 177.658 176.870 -0.594 0.000 1.108 281 L CA 0.536 54.993 54.840 -0.639 0.000 0.830 281 L CB -0.040 41.316 42.059 -1.172 0.000 0.959 281 L HN 0.177 nan 8.230 nan 0.000 0.457 282 G N -0.941 107.669 108.800 -0.316 0.000 2.303 282 G HA2 -0.220 3.741 3.960 0.001 0.000 0.260 282 G HA3 -0.220 3.741 3.960 0.001 0.000 0.260 282 G C -0.255 174.725 174.900 0.132 0.000 1.106 282 G CA -0.279 44.765 45.100 -0.092 0.000 0.900 282 G HN 0.313 nan 8.290 nan 0.000 0.495 283 W N -0.186 121.114 121.300 0.001 0.000 2.653 283 W HA 0.303 4.964 4.660 0.001 0.000 0.391 283 W C 1.508 178.076 176.519 0.082 0.000 0.962 283 W CA -0.354 57.006 57.345 0.026 0.000 1.900 283 W CB -0.348 29.114 29.460 0.004 0.000 1.176 283 W HN 0.481 nan 8.180 nan 0.000 0.582 284 Q N 0.760 120.720 119.800 0.267 0.000 2.133 284 Q HA -0.235 4.105 4.340 0.001 0.000 0.208 284 Q C 1.728 177.866 176.000 0.230 0.000 0.991 284 Q CA 2.366 58.314 55.803 0.241 0.000 0.867 284 Q CB -0.240 28.589 28.738 0.153 0.000 0.911 284 Q HN 0.357 nan 8.270 nan 0.000 0.417 285 E N 0.499 120.803 120.200 0.173 0.000 2.031 285 E HA -0.185 4.166 4.350 0.001 0.000 0.193 285 E C 1.594 178.257 176.600 0.104 0.000 0.994 285 E CA 1.363 57.831 56.400 0.114 0.000 0.800 285 E CB -0.116 29.634 29.700 0.084 0.000 0.752 285 E HN 0.438 nan 8.360 nan 0.000 0.447 286 D N 0.246 120.716 120.400 0.117 0.000 2.149 286 D HA -0.170 4.470 4.640 0.001 0.000 0.198 286 D C 1.535 177.919 176.300 0.140 0.000 0.990 286 D CA 0.752 54.794 54.000 0.070 0.000 0.839 286 D CB -0.220 40.569 40.800 -0.019 0.000 0.948 286 D HN 0.073 nan 8.370 nan 0.000 0.460 287 F N 1.396 121.378 119.950 0.054 0.000 2.128 287 F HA -0.050 4.478 4.527 0.001 0.000 0.295 287 F C 2.198 178.004 175.800 0.010 0.000 1.100 287 F CA 1.244 59.280 58.000 0.061 0.000 1.260 287 F CB -0.243 38.828 39.000 0.119 0.000 1.009 287 F HN -0.096 nan 8.300 nan 0.000 0.476 288 E N 0.218 120.419 120.200 0.002 0.000 2.153 288 E HA -0.272 4.079 4.350 0.001 0.000 0.194 288 E C 2.292 178.799 176.600 -0.154 0.000 0.988 288 E CA 1.295 57.621 56.400 -0.123 0.000 0.811 288 E CB -0.225 29.468 29.700 -0.011 0.000 0.746 288 E HN 0.432 nan 8.360 nan 0.000 0.466 289 K N 0.411 120.758 120.400 -0.089 0.000 2.025 289 K HA -0.116 4.205 4.320 0.001 0.000 0.207 289 K C 2.174 178.687 176.600 -0.146 0.000 1.049 289 K CA 1.392 57.626 56.287 -0.089 0.000 0.933 289 K CB -0.081 32.394 32.500 -0.042 0.000 0.714 289 K HN 0.181 nan 8.250 nan 0.000 0.438 290 I N 1.310 121.780 120.570 -0.167 0.000 2.179 290 I HA -0.305 3.866 4.170 0.001 0.000 0.242 290 I C 2.094 177.933 176.117 -0.463 0.000 1.088 290 I CA 1.171 62.341 61.300 -0.216 0.000 1.357 290 I CB -0.244 37.692 38.000 -0.107 0.000 1.051 290 I HN 0.198 nan 8.210 nan 0.000 0.409 291 L N -0.105 120.757 121.223 -0.603 0.000 2.265 291 L HA -0.181 4.160 4.340 0.001 0.000 0.215 291 L C 2.383 178.988 176.870 -0.443 0.000 1.117 291 L CA 1.123 55.543 54.840 -0.701 0.000 0.782 291 L CB -0.932 40.745 42.059 -0.636 0.000 0.914 291 L HN 0.307 nan 8.230 nan 0.000 0.441 292 T N -0.352 114.021 114.554 -0.302 0.000 2.815 292 T HA 0.054 4.405 4.350 0.001 0.000 0.244 292 T C 2.009 176.613 174.700 -0.160 0.000 1.040 292 T CA 0.907 62.892 62.100 -0.191 0.000 1.176 292 T CB -0.158 68.631 68.868 -0.132 0.000 0.880 292 T HN 0.350 nan 8.240 nan 0.000 0.414 293 A N 1.851 124.590 122.820 -0.135 0.000 1.837 293 A HA -0.116 4.205 4.320 0.001 0.000 0.216 293 A C 1.461 178.990 177.584 -0.092 0.000 1.210 293 A CA 1.319 53.301 52.037 -0.092 0.000 0.632 293 A CB -1.000 17.959 19.000 -0.068 0.000 0.843 293 A HN 0.622 nan 8.150 nan 0.000 0.448 303 E N 1.375 121.558 120.200 -0.028 0.000 2.392 303 E HA 0.051 4.401 4.350 0.001 0.000 0.256 303 E C 0.982 177.566 176.600 -0.026 0.000 1.145 303 E CA 0.045 56.418 56.400 -0.046 0.000 0.929 303 E CB 0.605 30.277 29.700 -0.046 0.000 0.998 303 E HN 0.560 nan 8.360 nan 0.000 0.442 304 Q N 0.422 120.188 119.800 -0.056 0.000 2.096 304 Q HA -0.208 4.133 4.340 0.001 0.000 0.208 304 Q C 2.048 178.036 176.000 -0.020 0.000 0.993 304 Q CA 1.417 57.194 55.803 -0.044 0.000 0.862 304 Q CB -0.174 28.519 28.738 -0.076 0.000 0.915 304 Q HN 0.468 nan 8.270 nan 0.000 0.416 305 L N 0.166 121.330 121.223 -0.099 0.000 2.046 305 L HA -0.188 4.153 4.340 0.001 0.000 0.208 305 L C 2.352 179.380 176.870 0.263 0.000 1.077 305 L CA 0.927 55.714 54.840 -0.089 0.000 0.747 305 L CB -0.441 41.338 42.059 -0.467 0.000 0.896 305 L HN 0.267 nan 8.230 nan 0.000 0.432 306 L N -0.461 120.889 121.223 0.213 0.000 2.217 306 L HA -0.167 4.174 4.340 0.001 0.000 0.211 306 L C 2.557 179.531 176.870 0.173 0.000 1.107 306 L CA 0.637 55.612 54.840 0.226 0.000 0.783 306 L CB -0.360 41.799 42.059 0.166 0.000 0.919 306 L HN 0.246 nan 8.230 nan 0.000 0.442 307 E N 1.253 121.529 120.200 0.126 0.000 2.047 307 E HA -0.198 4.152 4.350 0.001 0.000 0.191 307 E C 2.074 178.781 176.600 0.178 0.000 0.987 307 E CA 1.477 57.948 56.400 0.118 0.000 0.799 307 E CB -0.179 29.558 29.700 0.060 0.000 0.752 307 E HN 0.394 nan 8.360 nan 0.000 0.449 308 I N -0.275 120.406 120.570 0.186 0.000 2.179 308 I HA -0.254 3.917 4.170 0.001 0.000 0.242 308 I C 2.267 178.473 176.117 0.148 0.000 1.088 308 I CA 0.861 62.274 61.300 0.189 0.000 1.357 308 I CB -0.270 37.910 38.000 0.300 0.000 1.051 308 I HN 0.040 nan 8.210 nan 0.000 0.409 309 V N 0.568 120.593 119.914 0.184 0.000 2.392 309 V HA -0.354 3.766 4.120 0.001 0.000 0.249 309 V C 2.493 178.632 176.094 0.076 0.000 1.059 309 V CA 2.423 64.770 62.300 0.077 0.000 1.051 309 V CB -0.964 30.936 31.823 0.130 0.000 0.658 309 V HN 0.514 nan 8.190 nan 0.000 0.455 310 H N 0.748 119.838 119.070 0.034 0.000 2.293 310 H HA -0.154 4.402 4.556 0.001 0.000 0.300 310 H C 2.095 177.429 175.328 0.009 0.000 1.082 310 H CA 2.152 58.211 56.048 0.018 0.000 1.308 310 H CB -0.287 29.490 29.762 0.025 0.000 1.375 310 H HN 0.410 nan 8.280 nan 0.000 0.495 311 D N 0.449 120.836 120.400 -0.022 0.000 2.149 311 D HA -0.164 4.476 4.640 0.001 0.000 0.198 311 D C 2.484 178.726 176.300 -0.097 0.000 0.990 311 D CA 1.010 54.960 54.000 -0.083 0.000 0.839 311 D CB -0.248 40.563 40.800 0.019 0.000 0.948 311 D HN 0.412 nan 8.370 nan 0.000 0.460 312 L N 1.107 122.290 121.223 -0.066 0.000 1.989 312 L HA -0.180 4.160 4.340 0.001 0.000 0.211 312 L C 2.309 179.125 176.870 -0.091 0.000 1.071 312 L CA 1.169 55.966 54.840 -0.072 0.000 0.749 312 L CB -0.388 41.622 42.059 -0.082 0.000 0.890 312 L HN -0.052 nan 8.230 nan 0.000 0.431 313 E N 0.225 120.358 120.200 -0.112 0.000 2.331 313 E HA -0.103 4.247 4.350 0.001 0.000 0.199 313 E C 0.300 176.823 176.600 -0.129 0.000 1.008 313 E CA 0.169 56.503 56.400 -0.111 0.000 0.843 313 E CB -0.468 29.169 29.700 -0.105 0.000 0.761 313 E HN 0.467 nan 8.360 nan 0.000 0.507 314 N N 0.000 118.600 118.700 -0.167 0.000 1.763 314 N HA 0.000 4.741 4.740 0.001 0.000 0.220 314 N CA 0.000 52.961 53.050 -0.149 0.000 0.885 314 N CB 0.000 38.437 38.487 -0.083 0.000 1.341 314 N HN 0.000 nan 8.380 nan 0.000 0.667