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 3fo1_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSQSIV HSNGNTYLAW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI NRVEAEDLGV YYcFQGSHLP DATA SEQUENCE PTFGGGTKLE IKRTVAAPSV FIFPPSDEQL KSGTASVVcL LNNFYPREAK DATA SEQUENCE VQWKVDNALQ SGNSQESVTE QDSKDSTYSL SSTLTLSKAD YEKHKVYAcE DATA SEQUENCE VTHQGLSSPV TKSFNR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.585 176.600 -0.024 0.000 1.382 1 E CA 0.000 56.382 56.400 -0.029 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 2 L N 2.292 123.502 121.223 -0.022 0.000 2.452 2 L HA 0.351 4.693 4.340 0.004 0.000 0.267 2 L C -0.262 176.601 176.870 -0.011 0.000 1.188 2 L CA -0.055 54.780 54.840 -0.009 0.000 0.821 2 L CB 1.000 43.066 42.059 0.012 0.000 1.102 2 L HN 0.286 nan 8.230 nan 0.000 0.470 3 V N 3.344 123.261 119.914 0.004 0.000 2.487 3 V HA 0.445 4.567 4.120 0.004 0.000 0.298 3 V C -0.116 175.992 176.094 0.022 0.000 1.028 3 V CA -0.699 61.609 62.300 0.013 0.000 0.860 3 V CB 1.718 33.555 31.823 0.022 0.000 0.991 3 V HN 0.556 nan 8.190 nan 0.000 0.427 4 M N 3.540 123.151 119.600 0.019 0.000 2.129 4 M HA 0.423 4.905 4.480 0.004 0.000 0.348 4 M C -0.123 176.217 176.300 0.067 0.000 1.116 4 M CA -0.097 55.221 55.300 0.030 0.000 1.022 4 M CB 1.044 33.638 32.600 -0.010 0.000 1.599 4 M HN 0.535 nan 8.290 nan 0.000 0.449 5 T N 3.962 118.565 114.554 0.081 0.000 2.772 5 T HA 0.443 4.796 4.350 0.004 0.000 0.288 5 T C -0.053 174.718 174.700 0.118 0.000 0.994 5 T CA -0.529 61.627 62.100 0.094 0.000 0.951 5 T CB 1.226 70.143 68.868 0.081 0.000 0.933 5 T HN 0.486 nan 8.240 nan 0.000 0.447 6 Q N 2.291 122.171 119.800 0.132 0.000 2.322 6 Q HA 0.590 4.932 4.340 0.004 0.000 0.265 6 Q C -0.144 175.940 176.000 0.140 0.000 0.985 6 Q CA -0.743 55.159 55.803 0.165 0.000 0.849 6 Q CB 1.739 30.591 28.738 0.191 0.000 1.274 6 Q HN 0.806 nan 8.270 nan 0.000 0.449 7 T N -0.860 113.778 114.554 0.141 0.000 2.901 7 T HA 0.686 5.038 4.350 0.004 0.000 0.293 7 T C -2.674 172.091 174.700 0.108 0.000 1.084 7 T CA -2.078 60.087 62.100 0.109 0.000 1.008 7 T CB 1.830 70.749 68.868 0.085 0.000 1.170 7 T HN 0.251 nan 8.240 nan 0.000 0.509 8 P HA 0.226 nan 4.420 nan 0.000 0.275 8 P C 0.699 178.046 177.300 0.077 0.000 1.266 8 P CA -0.700 62.442 63.100 0.071 0.000 0.793 8 P CB 0.814 32.547 31.700 0.056 0.000 1.074 9 L N -0.096 121.167 121.223 0.067 0.000 2.156 9 L HA 0.085 4.427 4.340 0.004 0.000 0.208 9 L C 0.900 177.806 176.870 0.061 0.000 1.095 9 L CA 1.771 56.649 54.840 0.064 0.000 0.770 9 L CB -0.466 41.628 42.059 0.059 0.000 0.914 9 L HN 0.400 nan 8.230 nan 0.000 0.439 10 S N -1.153 114.584 115.700 0.062 0.000 2.547 10 S HA 0.587 5.059 4.470 0.004 0.000 0.281 10 S C -1.313 173.327 174.600 0.066 0.000 1.118 10 S CA -0.647 57.592 58.200 0.066 0.000 0.947 10 S CB 1.296 64.533 63.200 0.062 0.000 1.053 10 S HN 0.075 nan 8.310 nan 0.000 0.482 11 L N 5.936 127.203 121.223 0.074 0.000 2.481 11 L HA 0.539 4.882 4.340 0.004 0.000 0.255 11 L C -2.680 174.231 176.870 0.069 0.000 1.192 11 L CA -1.423 53.455 54.840 0.063 0.000 0.924 11 L CB 1.611 43.703 42.059 0.056 0.000 1.179 11 L HN 0.372 nan 8.230 nan 0.000 0.491 12 P HA 0.181 nan 4.420 nan 0.000 0.271 12 P C -1.000 176.334 177.300 0.058 0.000 1.233 12 P CA 0.217 63.367 63.100 0.083 0.000 0.764 12 P CB 1.361 33.116 31.700 0.092 0.000 0.825 13 V N 3.288 123.233 119.914 0.051 0.000 2.841 13 V HA 0.425 4.548 4.120 0.004 0.000 0.310 13 V C -0.455 175.646 176.094 0.011 0.000 1.090 13 V CA -0.554 61.757 62.300 0.019 0.000 0.930 13 V CB 2.405 34.227 31.823 -0.002 0.000 1.014 13 V HN 0.406 nan 8.190 nan 0.000 0.425 14 S N 6.193 121.891 115.700 -0.003 0.000 2.565 14 S HA 0.540 5.013 4.470 0.004 0.000 0.274 14 S C -0.123 174.455 174.600 -0.035 0.000 1.309 14 S CA -0.443 57.747 58.200 -0.018 0.000 1.043 14 S CB 0.862 64.055 63.200 -0.011 0.000 0.939 14 S HN 0.690 nan 8.310 nan 0.000 0.504 15 L N 2.636 123.829 121.223 -0.050 0.000 2.615 15 L HA 0.094 4.437 4.340 0.004 0.000 0.284 15 L C 1.583 178.425 176.870 -0.046 0.000 1.237 15 L CA 0.750 55.559 54.840 -0.052 0.000 0.905 15 L CB -0.502 41.521 42.059 -0.059 0.000 1.149 15 L HN 1.090 nan 8.230 nan 0.000 0.499 16 G N 1.676 110.445 108.800 -0.052 0.000 2.199 16 G HA2 -0.238 3.725 3.960 0.004 0.000 0.254 16 G HA3 -0.238 3.725 3.960 0.004 0.000 0.254 16 G C 0.070 174.936 174.900 -0.056 0.000 0.982 16 G CA 0.064 45.133 45.100 -0.053 0.000 0.632 16 G HN 0.628 nan 8.290 nan 0.000 0.529 17 D N 0.589 120.956 120.400 -0.055 0.000 2.387 17 D HA 0.519 5.162 4.640 0.004 0.000 0.251 17 D C 0.986 177.238 176.300 -0.080 0.000 1.141 17 D CA 0.084 54.050 54.000 -0.056 0.000 0.987 17 D CB 0.480 41.255 40.800 -0.042 0.000 1.116 17 D HN 0.697 nan 8.370 nan 0.000 0.491 18 Q N -0.597 119.154 119.800 -0.081 0.000 2.230 18 Q HA 0.683 5.026 4.340 0.004 0.000 0.248 18 Q C -1.397 174.539 176.000 -0.107 0.000 0.915 18 Q CA -1.114 54.624 55.803 -0.108 0.000 0.900 18 Q CB 1.555 30.234 28.738 -0.099 0.000 1.229 18 Q HN 0.326 nan 8.270 nan 0.000 0.439 19 A N 1.634 124.366 122.820 -0.147 0.000 2.343 19 A HA 0.592 4.915 4.320 0.004 0.000 0.316 19 A C -0.981 176.500 177.584 -0.171 0.000 1.104 19 A CA -0.671 51.278 52.037 -0.147 0.000 0.768 19 A CB 2.039 20.931 19.000 -0.179 0.000 1.213 19 A HN 0.647 nan 8.150 nan 0.000 0.456 20 S N 2.330 117.953 115.700 -0.129 0.000 2.605 20 S HA 0.697 5.169 4.470 0.004 0.000 0.308 20 S C -0.897 173.645 174.600 -0.096 0.000 1.113 20 S CA -0.448 57.677 58.200 -0.124 0.000 1.049 20 S CB 0.095 63.249 63.200 -0.077 0.000 1.001 20 S HN 0.529 nan 8.310 nan 0.000 0.480 21 I N 3.169 123.657 120.570 -0.136 0.000 2.474 21 I HA 0.423 4.596 4.170 0.004 0.000 0.294 21 I C 0.262 176.436 176.117 0.096 0.000 1.005 21 I CA -0.619 60.658 61.300 -0.038 0.000 1.113 21 I CB 2.129 40.072 38.000 -0.096 0.000 1.289 21 I HN 0.490 nan 8.210 nan 0.000 0.436 22 S N 4.466 120.279 115.700 0.189 0.000 2.578 22 S HA 0.558 5.030 4.470 0.004 0.000 0.283 22 S C -0.958 173.865 174.600 0.371 0.000 1.195 22 S CA -0.420 57.931 58.200 0.252 0.000 1.050 22 S CB 1.199 64.491 63.200 0.153 0.000 1.012 22 S HN 0.769 nan 8.310 nan 0.000 0.511 23 c N 6.314 125.150 118.600 0.395 0.000 2.505 23 c HA 0.650 5.222 4.570 0.004 0.000 0.342 23 c C -0.793 173.465 174.090 0.281 0.000 1.121 23 c CA -0.611 55.893 56.329 0.291 0.000 1.306 23 c CB -0.240 42.362 42.510 0.153 0.000 1.897 23 c HN 1.035 nan 8.230 nan 0.000 0.446 24 R N 3.436 124.053 120.500 0.195 0.000 2.664 24 R HA 0.736 5.078 4.340 0.004 0.000 0.286 24 R C -0.243 176.147 176.300 0.150 0.000 0.967 24 R CA -0.230 55.977 56.100 0.178 0.000 0.933 24 R CB 2.263 32.630 30.300 0.112 0.000 1.146 24 R HN 0.852 nan 8.270 nan 0.000 0.468 25 S N -0.477 115.324 115.700 0.168 0.000 2.537 25 S HA 0.139 4.612 4.470 0.004 0.000 0.301 25 S C 0.926 175.580 174.600 0.090 0.000 1.092 25 S CA -0.739 57.535 58.200 0.124 0.000 1.048 25 S CB 1.879 65.177 63.200 0.163 0.000 1.053 25 S HN 0.673 nan 8.310 nan 0.000 0.501 26 S N 1.536 117.273 115.700 0.062 0.000 2.481 26 S HA 0.047 4.519 4.470 0.004 0.000 0.231 26 S C 0.417 175.039 174.600 0.037 0.000 0.996 26 S CA 0.238 58.463 58.200 0.042 0.000 0.942 26 S CB -0.554 62.661 63.200 0.026 0.000 0.768 26 S HN 0.825 nan 8.310 nan 0.000 0.520 27 Q N 0.114 119.946 119.800 0.053 0.000 2.553 27 Q HA 0.536 4.879 4.340 0.004 0.000 0.293 27 Q C -0.983 175.082 176.000 0.109 0.000 1.038 27 Q CA -0.674 55.160 55.803 0.050 0.000 0.777 27 Q CB 1.615 30.356 28.738 0.005 0.000 1.487 27 Q HN 0.128 nan 8.270 nan 0.000 0.426 28 S N 0.712 116.479 115.700 0.112 0.000 2.563 28 S HA 0.060 4.532 4.470 0.004 0.000 0.294 28 S C 0.596 175.364 174.600 0.281 0.000 1.279 28 S CA -0.034 58.268 58.200 0.171 0.000 1.069 28 S CB -0.026 63.255 63.200 0.137 0.000 0.828 28 S HN 0.538 nan 8.310 nan 0.000 0.497 29 I N 2.999 123.723 120.570 0.257 0.000 3.889 29 I HA 0.397 4.569 4.170 0.004 0.000 0.332 29 I C -0.464 175.705 176.117 0.086 0.000 1.493 29 I CA -0.657 60.729 61.300 0.144 0.000 1.158 29 I CB 0.337 38.362 38.000 0.040 0.000 1.117 29 I HN 0.178 nan 8.210 nan 0.000 0.411 30 V N 2.960 122.970 119.914 0.161 0.000 2.470 30 V HA 0.099 4.222 4.120 0.004 0.000 0.276 30 V C 0.757 176.935 176.094 0.139 0.000 1.040 30 V CA -0.184 62.193 62.300 0.129 0.000 1.008 30 V CB -0.025 31.868 31.823 0.118 0.000 0.990 30 V HN 0.404 nan 8.190 nan 0.000 0.477 31 H N 3.752 122.850 119.070 0.047 0.000 2.671 31 H HA 0.045 4.604 4.556 0.004 0.000 0.372 31 H C 1.511 176.902 175.328 0.105 0.000 1.227 31 H CA 0.626 56.729 56.048 0.092 0.000 1.426 31 H CB 1.481 31.354 29.762 0.186 0.000 1.480 31 H HN 0.785 nan 8.280 nan 0.000 0.611 32 S N 1.966 117.540 115.700 -0.210 0.000 2.474 32 S HA -0.205 4.267 4.470 0.004 0.000 0.235 32 S C 1.268 175.984 174.600 0.193 0.000 0.997 32 S CA 1.079 59.269 58.200 -0.015 0.000 0.949 32 S CB -0.251 62.885 63.200 -0.106 0.000 0.766 32 S HN 0.788 nan 8.310 nan 0.000 0.517 33 N N 1.163 120.182 118.700 0.532 0.000 2.461 33 N HA 0.239 4.982 4.740 0.004 0.000 0.188 33 N C 1.292 176.908 175.510 0.177 0.000 1.134 33 N CA 0.860 54.098 53.050 0.314 0.000 0.878 33 N CB -0.443 38.197 38.487 0.255 0.000 0.972 33 N HN 0.591 nan 8.380 nan 0.000 0.456 34 G N -1.003 107.900 108.800 0.172 0.000 2.213 34 G HA2 -0.268 3.694 3.960 0.004 0.000 0.236 34 G HA3 -0.268 3.694 3.960 0.004 0.000 0.236 34 G C -0.236 174.676 174.900 0.020 0.000 0.991 34 G CA -0.044 45.105 45.100 0.082 0.000 0.629 34 G HN 0.469 nan 8.290 nan 0.000 0.517 35 N N 0.676 119.352 118.700 -0.041 0.000 2.493 35 N HA 0.585 5.327 4.740 0.004 0.000 0.275 35 N C -0.383 174.962 175.510 -0.275 0.000 1.186 35 N CA 0.413 53.307 53.050 -0.260 0.000 0.978 35 N CB 1.064 39.193 38.487 -0.596 0.000 1.184 35 N HN 0.111 nan 8.380 nan 0.000 0.487 36 T N 1.825 116.186 114.554 -0.320 0.000 2.864 36 T HA 0.269 4.621 4.350 0.004 0.000 0.310 36 T C -0.629 173.894 174.700 -0.294 0.000 1.040 36 T CA -0.309 61.681 62.100 -0.183 0.000 0.977 36 T CB -0.222 68.647 68.868 0.002 0.000 0.976 36 T HN 0.223 nan 8.240 nan 0.000 0.459 37 Y N 3.543 123.790 120.300 -0.087 0.000 2.691 37 Y HA 0.495 5.047 4.550 0.004 0.000 0.338 37 Y C -0.020 175.792 175.900 -0.146 0.000 1.148 37 Y CA -0.915 57.136 58.100 -0.082 0.000 1.430 37 Y CB 0.147 38.567 38.460 -0.068 0.000 1.303 37 Y HN 0.438 nan 8.280 nan 0.000 0.499 38 L N 2.678 123.837 121.223 -0.107 0.000 2.376 38 L HA 0.891 5.233 4.340 0.004 0.000 0.275 38 L C -0.643 176.133 176.870 -0.157 0.000 0.987 38 L CA -0.473 54.206 54.840 -0.269 0.000 0.828 38 L CB 1.117 42.775 42.059 -0.669 0.000 1.249 38 L HN 0.449 nan 8.230 nan 0.000 0.409 39 A N 3.904 126.658 122.820 -0.111 0.000 2.337 39 A HA 0.792 5.115 4.320 0.004 0.000 0.331 39 A C -1.898 175.526 177.584 -0.266 0.000 1.137 39 A CA -0.470 51.488 52.037 -0.132 0.000 0.807 39 A CB 0.723 19.629 19.000 -0.157 0.000 1.250 39 A HN 0.736 nan 8.150 nan 0.000 0.468 40 W N 0.228 121.446 121.300 -0.136 0.000 2.587 40 W HA 0.639 5.301 4.660 0.004 0.000 0.324 40 W C -1.133 175.271 176.519 -0.193 0.000 1.040 40 W CA 0.068 57.409 57.345 -0.006 0.000 1.222 40 W CB 1.395 30.898 29.460 0.072 0.000 1.381 40 W HN 0.598 nan 8.180 nan 0.000 0.483 41 Y N 3.004 123.588 120.300 0.474 0.000 2.446 41 Y HA 0.568 5.120 4.550 0.004 0.000 0.345 41 Y C -0.485 175.594 175.900 0.298 0.000 0.984 41 Y CA -1.364 56.916 58.100 0.300 0.000 1.058 41 Y CB 1.788 40.391 38.460 0.238 0.000 1.220 41 Y HN 0.165 nan 8.280 nan 0.000 0.455 42 L N 3.498 124.871 121.223 0.250 0.000 2.313 42 L HA 0.489 4.832 4.340 0.004 0.000 0.283 42 L C -0.824 176.035 176.870 -0.019 0.000 1.013 42 L CA -0.461 54.338 54.840 -0.070 0.000 0.816 42 L CB 1.610 43.526 42.059 -0.238 0.000 1.236 42 L HN 0.716 nan 8.230 nan 0.000 0.419 43 Q N 4.773 124.545 119.800 -0.047 0.000 2.394 43 Q HA 0.383 4.725 4.340 0.004 0.000 0.259 43 Q C -1.053 174.907 176.000 -0.068 0.000 1.021 43 Q CA -0.598 55.195 55.803 -0.016 0.000 0.805 43 Q CB 0.908 29.687 28.738 0.068 0.000 1.226 43 Q HN 0.636 nan 8.270 nan 0.000 0.476 44 K N 3.775 124.138 120.400 -0.062 0.000 2.126 44 K HA 0.378 4.701 4.320 0.004 0.000 0.257 44 K C -2.397 174.184 176.600 -0.032 0.000 1.007 44 K CA -1.877 54.378 56.287 -0.054 0.000 0.928 44 K CB 0.439 32.916 32.500 -0.039 0.000 1.013 44 K HN 0.451 nan 8.250 nan 0.000 0.473 45 P HA -0.089 nan 4.420 nan 0.000 0.262 45 P C 0.426 177.715 177.300 -0.018 0.000 1.182 45 P CA 0.900 63.990 63.100 -0.017 0.000 0.761 45 P CB 0.233 31.921 31.700 -0.020 0.000 0.795 46 G N 1.610 110.401 108.800 -0.014 0.000 2.187 46 G HA2 -0.274 3.688 3.960 0.004 0.000 0.261 46 G HA3 -0.274 3.688 3.960 0.004 0.000 0.261 46 G C 0.022 174.911 174.900 -0.020 0.000 1.000 46 G CA 0.012 45.102 45.100 -0.016 0.000 0.718 46 G HN 0.605 nan 8.290 nan 0.000 0.519 47 Q N -0.516 119.270 119.800 -0.022 0.000 2.416 47 Q HA 0.628 4.970 4.340 0.004 0.000 0.279 47 Q C -0.102 175.878 176.000 -0.033 0.000 1.101 47 Q CA -0.636 55.153 55.803 -0.024 0.000 0.830 47 Q CB 1.774 30.500 28.738 -0.020 0.000 1.402 47 Q HN 0.243 nan 8.270 nan 0.000 0.445 48 S N 1.705 117.383 115.700 -0.037 0.000 2.603 48 S HA 0.341 4.813 4.470 0.004 0.000 0.268 48 S C -2.263 172.307 174.600 -0.051 0.000 1.317 48 S CA -0.960 57.206 58.200 -0.057 0.000 1.012 48 S CB 0.206 63.370 63.200 -0.059 0.000 0.926 48 S HN 0.365 nan 8.310 nan 0.000 0.539 49 P HA 0.165 nan 4.420 nan 0.000 0.268 49 P C -0.735 176.579 177.300 0.023 0.000 1.208 49 P CA -0.202 62.871 63.100 -0.045 0.000 0.777 49 P CB 0.248 31.842 31.700 -0.176 0.000 0.875 50 K N 1.629 122.098 120.400 0.116 0.000 2.422 50 K HA 0.523 4.845 4.320 0.004 0.000 0.251 50 K C -1.240 175.481 176.600 0.201 0.000 0.933 50 K CA -1.181 55.186 56.287 0.134 0.000 0.798 50 K CB 1.260 33.803 32.500 0.072 0.000 1.238 50 K HN 0.140 nan 8.250 nan 0.000 0.428 51 L N 4.737 126.002 121.223 0.070 0.000 2.456 51 L HA 0.149 4.492 4.340 0.004 0.000 0.277 51 L C 0.158 176.979 176.870 -0.083 0.000 1.124 51 L CA 0.111 54.819 54.840 -0.221 0.000 0.880 51 L CB 0.051 41.746 42.059 -0.607 0.000 1.192 51 L HN 0.919 nan 8.230 nan 0.000 0.463 52 L N 5.307 126.491 121.223 -0.065 0.000 2.189 52 L HA 0.241 4.584 4.340 0.004 0.000 0.199 52 L C 0.172 177.100 176.870 0.096 0.000 1.074 52 L CA 0.330 55.168 54.840 -0.003 0.000 0.783 52 L CB 0.040 42.062 42.059 -0.061 0.000 0.955 52 L HN 0.445 nan 8.230 nan 0.000 0.460 53 I N -0.773 119.857 120.570 0.101 0.000 2.686 53 I HA 0.283 4.456 4.170 0.004 0.000 0.295 53 I C -1.181 175.034 176.117 0.164 0.000 1.114 53 I CA -0.633 60.765 61.300 0.163 0.000 1.038 53 I CB 1.913 40.061 38.000 0.247 0.000 1.238 53 I HN 0.029 nan 8.210 nan 0.000 0.420 54 Y N 1.872 122.198 120.300 0.043 0.000 2.512 54 Y HA 0.583 5.135 4.550 0.004 0.000 0.348 54 Y C 0.102 176.018 175.900 0.027 0.000 0.990 54 Y CA -1.480 56.625 58.100 0.008 0.000 1.033 54 Y CB 1.469 39.932 38.460 0.006 0.000 1.259 54 Y HN 0.601 nan 8.280 nan 0.000 0.461 55 K N 2.994 123.432 120.400 0.064 0.000 3.244 55 K HA -0.221 4.101 4.320 0.004 0.000 0.270 55 K C 0.198 176.743 176.600 -0.092 0.000 1.016 55 K CA 0.868 57.117 56.287 -0.063 0.000 0.754 55 K CB -1.260 31.206 32.500 -0.057 0.000 1.326 55 K HN 0.939 nan 8.250 nan 0.000 0.465 56 V N -3.392 116.498 119.914 -0.041 0.000 0.449 56 V HA -0.461 3.661 4.120 0.004 0.000 0.092 56 V C 0.930 177.095 176.094 0.118 0.000 2.531 56 V CA 2.586 64.926 62.300 0.068 0.000 3.708 56 V CB -1.476 30.431 31.823 0.141 0.000 0.981 56 V HN 0.941 nan 8.190 nan 0.000 1.031 57 S N -1.584 114.113 115.700 -0.005 0.000 2.998 57 S HA 0.275 4.747 4.470 0.004 0.000 0.256 57 S C -0.097 174.432 174.600 -0.119 0.000 0.970 57 S CA -0.033 58.159 58.200 -0.014 0.000 1.238 57 S CB 0.107 63.313 63.200 0.009 0.000 1.170 57 S HN 0.665 nan 8.310 nan 0.000 0.663 58 N N 2.428 120.944 118.700 -0.307 0.000 2.422 58 N HA 0.310 5.052 4.740 0.004 0.000 0.266 58 N C -0.703 174.620 175.510 -0.312 0.000 1.007 58 N CA -0.346 52.410 53.050 -0.489 0.000 0.941 58 N CB 1.245 39.021 38.487 -1.185 0.000 1.115 58 N HN 0.308 nan 8.380 nan 0.000 0.492 59 R N 1.275 121.739 120.500 -0.060 0.000 2.442 59 R HA 0.122 4.464 4.340 0.004 0.000 0.291 59 R C -0.014 176.460 176.300 0.290 0.000 1.069 59 R CA -0.233 55.928 56.100 0.103 0.000 1.022 59 R CB 0.442 30.790 30.300 0.079 0.000 0.976 59 R HN 0.413 nan 8.270 nan 0.000 0.443 60 F N 1.698 121.761 119.950 0.188 0.000 2.418 60 F HA 0.037 4.566 4.527 0.004 0.000 0.341 60 F C 0.726 176.582 175.800 0.092 0.000 1.120 60 F CA -0.032 58.082 58.000 0.191 0.000 1.232 60 F CB 1.098 40.163 39.000 0.109 0.000 1.175 60 F HN 0.368 nan 8.300 nan 0.000 0.569 61 S N 3.398 118.675 115.700 -0.706 0.000 2.626 61 S HA 0.324 4.797 4.470 0.004 0.000 0.303 61 S C 0.975 175.367 174.600 -0.346 0.000 1.256 61 S CA 1.062 58.964 58.200 -0.497 0.000 1.069 61 S CB -0.608 62.239 63.200 -0.588 0.000 0.807 61 S HN 1.612 nan 8.310 nan 0.000 0.500 62 G N 2.863 111.576 108.800 -0.145 0.000 2.176 62 G HA2 -0.215 3.748 3.960 0.004 0.000 0.253 62 G HA3 -0.215 3.748 3.960 0.004 0.000 0.253 62 G C 0.021 174.917 174.900 -0.008 0.000 0.979 62 G CA 0.029 45.090 45.100 -0.065 0.000 0.641 62 G HN 0.949 nan 8.290 nan 0.000 0.530 63 V N 2.594 122.512 119.914 0.007 0.000 2.406 63 V HA 0.444 4.567 4.120 0.004 0.000 0.272 63 V C -1.192 174.954 176.094 0.087 0.000 1.043 63 V CA -1.419 60.892 62.300 0.020 0.000 0.915 63 V CB 1.335 33.157 31.823 -0.001 0.000 0.988 63 V HN 0.157 nan 8.190 nan 0.000 0.466 64 P HA 0.118 nan 4.420 nan 0.000 0.269 64 P C 0.163 177.597 177.300 0.223 0.000 1.217 64 P CA -0.206 63.011 63.100 0.195 0.000 0.783 64 P CB 0.600 32.446 31.700 0.243 0.000 0.898 65 D N 0.606 121.079 120.400 0.121 0.000 2.348 65 D HA -0.075 4.567 4.640 0.004 0.000 0.216 65 D C 1.580 177.908 176.300 0.047 0.000 0.970 65 D CA 0.776 54.824 54.000 0.080 0.000 0.889 65 D CB -0.245 40.576 40.800 0.036 0.000 0.912 65 D HN 0.373 nan 8.370 nan 0.000 0.524 66 R N -0.317 120.193 120.500 0.017 0.000 2.193 66 R HA -0.023 4.319 4.340 0.004 0.000 0.229 66 R C 0.173 176.307 176.300 -0.276 0.000 1.110 66 R CA 0.423 56.428 56.100 -0.158 0.000 0.988 66 R CB -0.128 30.006 30.300 -0.276 0.000 0.871 66 R HN 0.140 nan 8.270 nan 0.000 0.458 67 F N 0.735 120.655 119.950 -0.050 0.000 2.410 67 F HA 0.198 4.728 4.527 0.004 0.000 0.349 67 F C 0.448 176.195 175.800 -0.089 0.000 1.117 67 F CA -0.509 57.441 58.000 -0.083 0.000 1.104 67 F CB 1.591 40.565 39.000 -0.044 0.000 1.122 67 F HN -0.147 nan 8.300 nan 0.000 0.483 68 S N 1.635 117.348 115.700 0.022 0.000 2.546 68 S HA 0.879 5.351 4.470 0.004 0.000 0.274 68 S C -0.678 173.876 174.600 -0.077 0.000 1.121 68 S CA -0.896 57.295 58.200 -0.014 0.000 0.887 68 S CB 1.707 64.889 63.200 -0.029 0.000 1.094 68 S HN 0.885 nan 8.310 nan 0.000 0.474 69 G N 0.833 109.618 108.800 -0.025 0.000 2.415 69 G HA2 0.681 4.643 3.960 0.004 0.000 0.327 69 G HA3 0.681 4.643 3.960 0.004 0.000 0.327 69 G C -0.410 174.545 174.900 0.092 0.000 1.182 69 G CA -0.433 44.683 45.100 0.027 0.000 0.924 69 G HN 1.407 nan 8.290 nan 0.000 0.470 70 S N 0.230 116.022 115.700 0.155 0.000 2.794 70 S HA 0.978 5.450 4.470 0.004 0.000 0.299 70 S C 0.115 174.869 174.600 0.257 0.000 1.179 70 S CA -0.076 58.215 58.200 0.152 0.000 0.838 70 S CB 1.650 64.889 63.200 0.065 0.000 1.206 70 S HN 2.530 nan 8.310 nan 0.000 0.523 71 G N -0.202 108.675 108.800 0.130 0.000 2.462 71 G HA2 0.444 4.406 3.960 0.004 0.000 0.685 71 G HA3 0.444 4.406 3.960 0.004 0.000 0.685 71 G C -0.624 174.205 174.900 -0.117 0.000 1.295 71 G CA -0.091 44.979 45.100 -0.049 0.000 0.941 71 G HN 2.300 nan 8.290 nan 0.000 0.554 72 S N -1.240 114.161 115.700 -0.498 0.000 2.552 72 S HA 0.920 5.393 4.470 0.004 0.000 0.272 72 S C 1.049 175.379 174.600 -0.450 0.000 1.150 72 S CA 0.701 58.726 58.200 -0.292 0.000 0.849 72 S CB 1.389 64.534 63.200 -0.092 0.000 1.113 72 S HN 3.057 nan 8.310 nan 0.000 0.458 73 G N 2.039 110.784 108.800 -0.092 0.000 3.274 73 G HA2 -0.390 3.572 3.960 0.004 0.000 0.313 73 G HA3 -0.390 3.572 3.960 0.004 0.000 0.313 73 G C 1.009 175.937 174.900 0.047 0.000 1.295 73 G CA 1.634 46.734 45.100 -0.001 0.000 1.004 73 G HN 2.251 nan 8.290 nan 0.000 0.614 74 T N -2.680 111.809 114.554 -0.108 0.000 2.985 74 T HA 0.399 4.752 4.350 0.004 0.000 0.254 74 T C 0.263 174.899 174.700 -0.107 0.000 1.021 74 T CA 1.220 63.331 62.100 0.018 0.000 0.957 74 T CB 0.743 69.629 68.868 0.029 0.000 1.047 74 T HN 0.504 nan 8.240 nan 0.000 0.511 75 D N 0.637 120.749 120.400 -0.479 0.000 2.381 75 D HA 0.529 5.171 4.640 0.004 0.000 0.235 75 D C -1.362 174.574 176.300 -0.607 0.000 1.068 75 D CA -0.647 53.158 54.000 -0.324 0.000 0.832 75 D CB 0.799 41.487 40.800 -0.187 0.000 1.101 75 D HN 0.230 nan 8.370 nan 0.000 0.515 76 F N 0.594 120.622 119.950 0.130 0.000 2.593 76 F HA 0.554 5.083 4.527 0.004 0.000 0.320 76 F C 0.531 176.515 175.800 0.306 0.000 1.060 76 F CA -0.708 57.418 58.000 0.210 0.000 0.940 76 F CB 2.375 41.512 39.000 0.228 0.000 1.268 76 F HN -0.066 nan 8.300 nan 0.000 0.475 77 T N 2.502 117.352 114.554 0.492 0.000 2.971 77 T HA 0.461 4.813 4.350 0.004 0.000 0.304 77 T C -1.665 173.038 174.700 0.005 0.000 1.038 77 T CA -0.445 61.801 62.100 0.244 0.000 1.007 77 T CB 1.778 70.700 68.868 0.089 0.000 1.055 77 T HN 0.425 nan 8.240 nan 0.000 0.451 78 L N 3.293 124.234 121.223 -0.469 0.000 2.282 78 L HA 0.626 4.969 4.340 0.004 0.000 0.288 78 L C -0.551 176.049 176.870 -0.450 0.000 1.033 78 L CA -0.125 54.231 54.840 -0.807 0.000 0.807 78 L CB 0.688 41.752 42.059 -1.657 0.000 1.209 78 L HN 0.487 nan 8.230 nan 0.000 0.423 79 K N 6.129 126.338 120.400 -0.318 0.000 2.270 79 K HA 0.604 4.926 4.320 0.004 0.000 0.255 79 K C -1.278 175.147 176.600 -0.292 0.000 0.936 79 K CA -0.528 55.608 56.287 -0.252 0.000 0.809 79 K CB 2.002 34.402 32.500 -0.166 0.000 1.131 79 K HN 0.535 nan 8.250 nan 0.000 0.427 80 I N 2.745 123.108 120.570 -0.345 0.000 2.382 80 I HA 0.224 4.397 4.170 0.004 0.000 0.286 80 I C -0.456 175.446 176.117 -0.357 0.000 1.002 80 I CA -0.981 60.017 61.300 -0.502 0.000 1.135 80 I CB 1.461 39.105 38.000 -0.592 0.000 1.288 80 I HN 0.455 nan 8.210 nan 0.000 0.448 81 N N 5.122 123.623 118.700 -0.332 0.000 2.515 81 N HA 0.344 5.086 4.740 0.004 0.000 0.279 81 N C -0.267 175.115 175.510 -0.214 0.000 1.164 81 N CA -0.411 52.508 53.050 -0.218 0.000 0.982 81 N CB 0.628 39.020 38.487 -0.160 0.000 1.170 81 N HN 0.360 nan 8.380 nan 0.000 0.474 82 R N -0.621 119.792 120.500 -0.145 0.000 2.965 82 R HA -0.148 4.195 4.340 0.004 0.000 0.245 82 R C -0.672 175.549 176.300 -0.131 0.000 0.861 82 R CA -0.003 56.029 56.100 -0.114 0.000 0.614 82 R CB -1.873 28.373 30.300 -0.090 0.000 1.229 82 R HN 0.229 nan 8.270 nan 0.000 0.503 83 V N 1.861 121.697 119.914 -0.130 0.000 2.694 83 V HA -0.079 4.044 4.120 0.004 0.000 0.306 83 V C 1.190 177.245 176.094 -0.065 0.000 1.054 83 V CA 0.882 63.115 62.300 -0.112 0.000 1.161 83 V CB 0.738 32.511 31.823 -0.084 0.000 0.916 83 V HN 0.403 nan 8.190 nan 0.000 0.490 84 E N 2.469 122.647 120.200 -0.036 0.000 2.320 84 E HA 0.600 4.952 4.350 0.004 0.000 0.264 84 E C 0.963 177.565 176.600 0.003 0.000 0.923 84 E CA -0.361 56.031 56.400 -0.014 0.000 0.796 84 E CB 1.815 31.518 29.700 0.004 0.000 1.262 84 E HN 0.578 nan 8.360 nan 0.000 0.428 85 A N 1.518 124.332 122.820 -0.009 0.000 1.903 85 A HA -0.307 4.015 4.320 0.004 0.000 0.219 85 A C 1.964 179.556 177.584 0.013 0.000 1.191 85 A CA 2.466 54.494 52.037 -0.015 0.000 0.638 85 A CB -0.896 18.086 19.000 -0.031 0.000 0.823 85 A HN 0.829 nan 8.150 nan 0.000 0.451 86 E N -0.435 119.784 120.200 0.032 0.000 2.265 86 E HA -0.213 4.139 4.350 0.004 0.000 0.196 86 E C 0.460 177.120 176.600 0.099 0.000 0.996 86 E CA 1.204 57.635 56.400 0.052 0.000 0.832 86 E CB -0.438 29.297 29.700 0.058 0.000 0.756 86 E HN 0.522 nan 8.360 nan 0.000 0.491 87 D N 1.672 122.160 120.400 0.146 0.000 2.392 87 D HA -0.017 4.625 4.640 0.004 0.000 0.228 87 D C 1.088 177.522 176.300 0.224 0.000 1.003 87 D CA 0.376 54.536 54.000 0.267 0.000 0.917 87 D CB -0.287 40.675 40.800 0.269 0.000 0.890 87 D HN 0.431 nan 8.370 nan 0.000 0.532 88 L N -1.019 120.269 121.223 0.108 0.000 2.452 88 L HA 0.503 4.845 4.340 0.004 0.000 0.267 88 L C 0.527 177.398 176.870 0.002 0.000 1.188 88 L CA 0.084 54.968 54.840 0.074 0.000 0.821 88 L CB 0.821 42.896 42.059 0.027 0.000 1.102 88 L HN 0.169 nan 8.230 nan 0.000 0.470 89 G N 1.891 110.680 108.800 -0.017 0.000 2.347 89 G HA2 0.126 4.089 3.960 0.004 0.000 0.341 89 G HA3 0.126 4.089 3.960 0.004 0.000 0.341 89 G C -1.456 173.350 174.900 -0.157 0.000 1.287 89 G CA -0.415 44.622 45.100 -0.104 0.000 0.984 89 G HN 0.723 nan 8.290 nan 0.000 0.526 90 V N 0.817 120.618 119.914 -0.190 0.000 2.370 90 V HA 0.543 4.665 4.120 0.004 0.000 0.279 90 V C -0.454 175.435 176.094 -0.341 0.000 1.029 90 V CA -0.659 61.510 62.300 -0.218 0.000 0.870 90 V CB 0.663 32.351 31.823 -0.225 0.000 0.984 90 V HN 0.571 nan 8.190 nan 0.000 0.451 91 Y N 4.114 124.362 120.300 -0.086 0.000 2.299 91 Y HA 0.576 5.129 4.550 0.004 0.000 0.326 91 Y C -0.268 175.600 175.900 -0.052 0.000 1.164 91 Y CA -0.196 57.953 58.100 0.081 0.000 1.234 91 Y CB 0.892 39.477 38.460 0.208 0.000 1.219 91 Y HN 0.534 nan 8.280 nan 0.000 0.497 92 Y N 1.241 121.843 120.300 0.502 0.000 2.462 92 Y HA 0.496 5.048 4.550 0.004 0.000 0.346 92 Y C 0.018 176.148 175.900 0.383 0.000 0.976 92 Y CA -1.521 56.833 58.100 0.422 0.000 1.044 92 Y CB 1.300 39.961 38.460 0.335 0.000 1.230 92 Y HN 0.764 nan 8.280 nan 0.000 0.455 93 c N 1.093 119.806 118.600 0.189 0.000 2.362 93 c HA 0.827 5.400 4.570 0.004 0.000 0.363 93 c C -0.635 173.519 174.090 0.106 0.000 1.220 93 c CA -1.170 54.950 56.329 -0.347 0.000 2.379 93 c CB 0.408 42.324 42.510 -0.990 0.000 2.351 93 c HN 0.835 nan 8.230 nan 0.000 0.582 94 F N 1.708 121.519 119.950 -0.231 0.000 2.607 94 F HA 0.372 4.901 4.527 0.004 0.000 0.322 94 F C -0.608 175.024 175.800 -0.279 0.000 1.176 94 F CA -0.303 57.538 58.000 -0.264 0.000 0.977 94 F CB 1.184 40.029 39.000 -0.257 0.000 1.242 94 F HN 0.828 nan 8.300 nan 0.000 0.465 95 Q N 4.316 123.720 119.800 -0.661 0.000 2.303 95 Q HA 0.467 4.809 4.340 0.004 0.000 0.257 95 Q C -0.283 175.347 176.000 -0.617 0.000 0.941 95 Q CA -0.020 55.496 55.803 -0.480 0.000 0.931 95 Q CB 1.661 30.175 28.738 -0.374 0.000 1.215 95 Q HN 1.012 nan 8.270 nan 0.000 0.437 96 G N 2.419 111.069 108.800 -0.250 0.000 3.695 96 G HA2 0.074 4.037 3.960 0.004 0.000 0.277 96 G HA3 0.074 4.037 3.960 0.004 0.000 0.277 96 G C 0.695 175.494 174.900 -0.170 0.000 1.001 96 G CA -0.015 44.983 45.100 -0.169 0.000 0.837 96 G HN 0.602 nan 8.290 nan 0.000 0.492 97 S N 0.392 116.002 115.700 -0.149 0.000 2.377 97 S HA 0.083 4.556 4.470 0.004 0.000 0.223 97 S C 0.620 175.053 174.600 -0.278 0.000 1.030 97 S CA 0.459 58.556 58.200 -0.172 0.000 0.970 97 S CB -0.034 62.942 63.200 -0.374 0.000 0.830 97 S HN 0.453 nan 8.310 nan 0.000 0.473 98 H N -0.110 118.959 119.070 -0.003 0.000 2.495 98 H HA 0.443 5.001 4.556 0.004 0.000 0.348 98 H C -0.594 174.690 175.328 -0.073 0.000 1.113 98 H CA -0.738 55.293 56.048 -0.029 0.000 1.195 98 H CB 0.800 30.540 29.762 -0.036 0.000 1.521 98 H HN 0.109 nan 8.280 nan 0.000 0.509 99 L N 4.797 126.063 121.223 0.070 0.000 2.349 99 L HA 0.216 4.558 4.340 0.004 0.000 0.275 99 L C -1.539 175.328 176.870 -0.005 0.000 1.115 99 L CA -1.609 53.233 54.840 0.003 0.000 0.820 99 L CB 0.648 42.710 42.059 0.004 0.000 1.135 99 L HN 0.434 nan 8.230 nan 0.000 0.445 100 P HA 0.308 nan 4.420 nan 0.000 0.284 100 P C -2.699 174.526 177.300 -0.124 0.000 1.253 100 P CA -1.560 61.504 63.100 -0.059 0.000 0.800 100 P CB 0.547 32.218 31.700 -0.047 0.000 0.961 101 P HA 0.151 nan 4.420 nan 0.000 0.274 101 P C -0.535 176.455 177.300 -0.518 0.000 1.237 101 P CA 0.196 63.031 63.100 -0.442 0.000 0.793 101 P CB 0.617 32.007 31.700 -0.517 0.000 0.977 102 T N -1.716 112.389 114.554 -0.747 0.000 2.923 102 T HA 0.579 4.932 4.350 0.004 0.000 0.311 102 T C -0.523 173.828 174.700 -0.581 0.000 1.183 102 T CA -0.648 61.166 62.100 -0.478 0.000 1.020 102 T CB 0.431 69.177 68.868 -0.202 0.000 1.165 102 T HN 0.069 nan 8.240 nan 0.000 0.482 103 F N 1.170 121.079 119.950 -0.069 0.000 2.382 103 F HA 0.594 5.124 4.527 0.004 0.000 0.331 103 F C 1.667 177.505 175.800 0.063 0.000 1.121 103 F CA 0.062 58.108 58.000 0.077 0.000 1.183 103 F CB 0.780 39.828 39.000 0.081 0.000 1.207 103 F HN 1.006 nan 8.300 nan 0.000 0.555 104 G N 0.567 109.559 108.800 0.321 0.000 2.683 104 G HA2 0.317 4.279 3.960 0.004 0.000 0.260 104 G HA3 0.317 4.279 3.960 0.004 0.000 0.260 104 G C 1.057 176.175 174.900 0.363 0.000 1.238 104 G CA -0.235 45.023 45.100 0.262 0.000 0.934 104 G HN 0.908 nan 8.290 nan 0.000 0.534 105 G N -1.412 107.544 108.800 0.260 0.000 2.484 105 G HA2 0.452 4.414 3.960 0.004 0.000 0.218 105 G HA3 0.452 4.414 3.960 0.004 0.000 0.218 105 G C 0.976 176.038 174.900 0.270 0.000 1.130 105 G CA 1.007 46.256 45.100 0.248 0.000 0.784 105 G HN 2.035 nan 8.290 nan 0.000 0.543 106 G N -2.146 106.747 108.800 0.156 0.000 2.697 106 G HA2 0.219 4.181 3.960 0.004 0.000 0.686 106 G HA3 0.219 4.181 3.960 0.004 0.000 0.686 106 G C -0.678 174.181 174.900 -0.068 0.000 1.179 106 G CA -0.364 44.588 45.100 -0.246 0.000 0.765 106 G HN 0.584 nan 8.290 nan 0.000 0.649 107 T N 1.704 116.225 114.554 -0.055 0.000 2.840 107 T HA 0.532 4.884 4.350 0.004 0.000 0.287 107 T C 0.133 174.879 174.700 0.076 0.000 0.991 107 T CA -0.596 61.544 62.100 0.066 0.000 0.964 107 T CB 1.617 70.577 68.868 0.152 0.000 0.954 107 T HN 0.711 nan 8.240 nan 0.000 0.438 108 K N 3.703 124.142 120.400 0.065 0.000 2.262 108 K HA 0.427 4.749 4.320 0.004 0.000 0.282 108 K C -0.648 176.027 176.600 0.126 0.000 1.066 108 K CA -0.772 55.561 56.287 0.076 0.000 0.901 108 K CB 0.491 33.025 32.500 0.057 0.000 1.089 108 K HN 0.343 nan 8.250 nan 0.000 0.476 109 L N 5.366 126.698 121.223 0.181 0.000 2.315 109 L HA 0.174 4.517 4.340 0.004 0.000 0.283 109 L C -0.776 176.176 176.870 0.137 0.000 1.089 109 L CA 0.514 55.466 54.840 0.188 0.000 0.833 109 L CB 0.626 42.883 42.059 0.329 0.000 1.170 109 L HN 0.625 nan 8.230 nan 0.000 0.442 110 E N 5.966 126.241 120.200 0.125 0.000 2.171 110 E HA 0.397 4.749 4.350 0.004 0.000 0.271 110 E C -0.907 175.767 176.600 0.123 0.000 0.916 110 E CA -0.694 55.791 56.400 0.141 0.000 0.774 110 E CB 2.113 31.916 29.700 0.171 0.000 1.128 110 E HN 0.458 nan 8.360 nan 0.000 0.403 111 I N 2.527 123.157 120.570 0.101 0.000 2.365 111 I HA 0.130 4.302 4.170 0.004 0.000 0.291 111 I C 0.144 176.275 176.117 0.023 0.000 1.004 111 I CA -0.414 60.907 61.300 0.036 0.000 1.311 111 I CB 0.731 38.716 38.000 -0.025 0.000 1.401 111 I HN 0.226 nan 8.210 nan 0.000 0.491 112 K N 7.256 127.652 120.400 -0.007 0.000 2.268 112 K HA 0.403 4.726 4.320 0.004 0.000 0.276 112 K C -0.390 176.069 176.600 -0.236 0.000 1.080 112 K CA -0.587 55.674 56.287 -0.043 0.000 0.910 112 K CB 0.885 33.426 32.500 0.070 0.000 1.163 112 K HN 0.557 nan 8.250 nan 0.000 0.465 113 R N -0.083 120.045 120.500 -0.619 0.000 3.006 113 R HA 0.433 4.776 4.340 0.004 0.000 0.235 113 R C -0.283 175.827 176.300 -0.316 0.000 1.362 113 R CA -0.953 54.880 56.100 -0.445 0.000 1.067 113 R CB 0.140 30.156 30.300 -0.472 0.000 1.396 113 R HN 0.390 nan 8.270 nan 0.000 0.504 114 T N -1.158 113.321 114.554 -0.125 0.000 2.900 114 T HA 0.207 4.559 4.350 0.004 0.000 0.307 114 T C 0.663 175.449 174.700 0.143 0.000 1.065 114 T CA -0.859 61.255 62.100 0.023 0.000 1.105 114 T CB 0.753 69.638 68.868 0.028 0.000 0.979 114 T HN 0.303 nan 8.240 nan 0.000 0.544 115 V N 1.705 121.755 119.914 0.227 0.000 2.788 115 V HA 0.422 4.544 4.120 0.004 0.000 0.307 115 V C 0.756 177.007 176.094 0.261 0.000 1.069 115 V CA 0.295 62.783 62.300 0.314 0.000 1.173 115 V CB -0.153 31.802 31.823 0.220 0.000 0.925 115 V HN 1.278 nan 8.190 nan 0.000 0.492 116 A N 4.202 127.222 122.820 0.333 0.000 2.408 116 A HA 0.823 5.145 4.320 0.004 0.000 0.295 116 A C -0.135 177.580 177.584 0.218 0.000 1.040 116 A CA -0.137 52.042 52.037 0.237 0.000 0.707 116 A CB 1.333 20.461 19.000 0.214 0.000 1.235 116 A HN 1.360 nan 8.150 nan 0.000 0.418 117 A N 3.873 126.775 122.820 0.136 0.000 2.351 117 A HA 0.765 5.087 4.320 0.004 0.000 0.257 117 A C -2.290 175.293 177.584 -0.001 0.000 1.087 117 A CA -1.337 50.722 52.037 0.038 0.000 0.798 117 A CB -0.209 18.825 19.000 0.057 0.000 1.033 117 A HN 0.597 nan 8.150 nan 0.000 0.488 118 P HA 0.225 nan 4.420 nan 0.000 0.278 118 P C -0.696 176.608 177.300 0.008 0.000 1.238 118 P CA -0.208 62.895 63.100 0.005 0.000 0.794 118 P CB 1.036 32.613 31.700 -0.205 0.000 0.955 119 S N 0.961 116.714 115.700 0.089 0.000 2.475 119 S HA 0.366 4.838 4.470 0.004 0.000 0.281 119 S C 0.241 174.831 174.600 -0.017 0.000 1.198 119 S CA -0.638 57.571 58.200 0.014 0.000 1.063 119 S CB 0.582 63.884 63.200 0.170 0.000 0.972 119 S HN 0.228 nan 8.310 nan 0.000 0.486 120 V N 4.025 123.760 119.914 -0.299 0.000 2.547 120 V HA 0.653 4.775 4.120 0.004 0.000 0.299 120 V C -0.857 174.915 176.094 -0.536 0.000 1.040 120 V CA -0.567 61.602 62.300 -0.219 0.000 0.913 120 V CB 0.873 32.587 31.823 -0.182 0.000 0.992 120 V HN 0.801 nan 8.190 nan 0.000 0.449 121 F N 3.587 123.501 119.950 -0.060 0.000 2.613 121 F HA 0.683 5.213 4.527 0.004 0.000 0.310 121 F C -0.340 175.336 175.800 -0.206 0.000 1.085 121 F CA -0.620 57.274 58.000 -0.177 0.000 0.945 121 F CB 1.963 40.826 39.000 -0.228 0.000 1.298 121 F HN 0.316 nan 8.300 nan 0.000 0.455 122 I N 1.702 122.180 120.570 -0.152 0.000 2.689 122 I HA 0.645 4.817 4.170 0.004 0.000 0.299 122 I C -1.820 174.093 176.117 -0.340 0.000 1.059 122 I CA -0.742 60.543 61.300 -0.025 0.000 1.055 122 I CB 1.795 39.931 38.000 0.227 0.000 1.243 122 I HN 0.480 nan 8.210 nan 0.000 0.425 123 F N 6.432 126.494 119.950 0.187 0.000 2.539 123 F HA 0.544 5.073 4.527 0.004 0.000 0.318 123 F C -2.350 173.383 175.800 -0.111 0.000 1.135 123 F CA -2.150 55.850 58.000 0.001 0.000 0.915 123 F CB 1.447 40.455 39.000 0.013 0.000 1.176 123 F HN 0.217 nan 8.300 nan 0.000 0.440 124 P HA 0.225 nan 4.420 nan 0.000 0.274 124 P C -2.549 174.642 177.300 -0.182 0.000 1.237 124 P CA -1.344 61.489 63.100 -0.445 0.000 0.793 124 P CB -0.083 31.156 31.700 -0.768 0.000 0.977 125 P HA -0.012 nan 4.420 nan 0.000 0.266 125 P C 0.140 177.338 177.300 -0.170 0.000 1.193 125 P CA 0.224 63.168 63.100 -0.260 0.000 0.770 125 P CB 0.050 31.452 31.700 -0.496 0.000 0.836 126 S N 0.467 116.090 115.700 -0.130 0.000 2.614 126 S HA 0.116 4.589 4.470 0.004 0.000 0.265 126 S C 0.823 175.377 174.600 -0.076 0.000 1.303 126 S CA -0.107 58.041 58.200 -0.087 0.000 1.000 126 S CB 0.604 63.759 63.200 -0.075 0.000 0.935 126 S HN 0.320 nan 8.310 nan 0.000 0.551 127 D N 0.688 121.062 120.400 -0.044 0.000 2.084 127 D HA -0.048 4.594 4.640 0.004 0.000 0.196 127 D C 1.900 178.182 176.300 -0.030 0.000 0.985 127 D CA 1.698 55.684 54.000 -0.024 0.000 0.826 127 D CB -0.233 40.564 40.800 -0.005 0.000 0.978 127 D HN 0.802 nan 8.370 nan 0.000 0.456 128 E N 0.291 120.472 120.200 -0.032 0.000 2.119 128 E HA -0.381 3.972 4.350 0.004 0.000 0.221 128 E C 2.049 178.624 176.600 -0.042 0.000 1.062 128 E CA 1.636 58.017 56.400 -0.033 0.000 0.894 128 E CB -0.248 29.430 29.700 -0.037 0.000 0.785 128 E HN 0.369 nan 8.360 nan 0.000 0.472 129 Q N 0.415 120.178 119.800 -0.060 0.000 2.096 129 Q HA -0.188 4.154 4.340 0.004 0.000 0.204 129 Q C 2.401 178.357 176.000 -0.073 0.000 0.982 129 Q CA 1.104 56.864 55.803 -0.073 0.000 0.850 129 Q CB -0.096 28.582 28.738 -0.099 0.000 0.901 129 Q HN 0.332 nan 8.270 nan 0.000 0.422 130 L N 0.430 121.604 121.223 -0.081 0.000 2.079 130 L HA -0.209 4.133 4.340 0.004 0.000 0.210 130 L C 2.072 178.931 176.870 -0.020 0.000 1.081 130 L CA 1.401 56.204 54.840 -0.061 0.000 0.752 130 L CB -0.133 41.903 42.059 -0.039 0.000 0.896 130 L HN 0.137 nan 8.230 nan 0.000 0.433 131 K N -1.009 119.382 120.400 -0.016 0.000 2.525 131 K HA 0.017 4.340 4.320 0.004 0.000 0.192 131 K C 1.643 178.237 176.600 -0.010 0.000 1.029 131 K CA 0.453 56.737 56.287 -0.005 0.000 1.029 131 K CB 0.151 32.649 32.500 -0.003 0.000 0.814 131 K HN 0.181 nan 8.250 nan 0.000 0.503 132 S N -0.329 115.359 115.700 -0.020 0.000 2.535 132 S HA 0.114 4.586 4.470 0.004 0.000 0.214 132 S C 1.151 175.741 174.600 -0.017 0.000 0.980 132 S CA 0.433 58.621 58.200 -0.020 0.000 0.907 132 S CB 0.894 64.077 63.200 -0.028 0.000 0.790 132 S HN 0.563 nan 8.310 nan 0.000 0.510 133 G N 0.957 109.748 108.800 -0.016 0.000 2.148 133 G HA2 -0.167 3.796 3.960 0.004 0.000 0.203 133 G HA3 -0.167 3.796 3.960 0.004 0.000 0.203 133 G C 0.053 174.945 174.900 -0.014 0.000 0.993 133 G CA 0.030 45.126 45.100 -0.006 0.000 0.661 133 G HN 0.440 nan 8.290 nan 0.000 0.518 134 T N -0.290 114.241 114.554 -0.039 0.000 2.923 134 T HA 0.748 5.100 4.350 0.004 0.000 0.311 134 T C -0.638 173.988 174.700 -0.123 0.000 1.183 134 T CA 0.366 62.431 62.100 -0.059 0.000 1.020 134 T CB 1.955 70.791 68.868 -0.053 0.000 1.165 134 T HN 1.539 nan 8.240 nan 0.000 0.482 135 A N 1.896 124.614 122.820 -0.171 0.000 2.310 135 A HA 0.702 5.024 4.320 0.004 0.000 0.304 135 A C -0.211 177.207 177.584 -0.277 0.000 1.231 135 A CA -0.634 51.201 52.037 -0.336 0.000 0.799 135 A CB 0.720 19.356 19.000 -0.608 0.000 1.162 135 A HN 0.633 nan 8.150 nan 0.000 0.486 136 S N 1.534 117.089 115.700 -0.241 0.000 2.422 136 S HA 0.479 4.952 4.470 0.004 0.000 0.298 136 S C -0.031 174.457 174.600 -0.185 0.000 1.118 136 S CA -0.462 57.626 58.200 -0.187 0.000 1.083 136 S CB 0.993 64.120 63.200 -0.122 0.000 0.971 136 S HN 0.562 nan 8.310 nan 0.000 0.478 137 V N 4.181 123.973 119.914 -0.204 0.000 2.427 137 V HA 0.507 4.630 4.120 0.004 0.000 0.286 137 V C -0.071 176.032 176.094 0.015 0.000 1.034 137 V CA -0.688 61.555 62.300 -0.095 0.000 0.893 137 V CB 1.422 33.136 31.823 -0.181 0.000 0.982 137 V HN 0.629 nan 8.190 nan 0.000 0.452 138 V N 3.487 123.588 119.914 0.312 0.000 2.555 138 V HA 0.480 4.602 4.120 0.004 0.000 0.302 138 V C -0.321 176.190 176.094 0.695 0.000 1.038 138 V CA -0.501 62.077 62.300 0.464 0.000 0.887 138 V CB 1.927 33.940 31.823 0.317 0.000 0.991 138 V HN 1.023 nan 8.190 nan 0.000 0.434 139 c N 6.339 125.327 118.600 0.646 0.000 2.369 139 c HA 0.811 5.383 4.570 0.004 0.000 0.322 139 c C -0.693 173.573 174.090 0.292 0.000 1.258 139 c CA -0.554 55.988 56.329 0.355 0.000 1.487 139 c CB 0.539 43.004 42.510 -0.075 0.000 2.165 139 c HN 0.857 nan 8.230 nan 0.000 0.483 140 L N 6.418 127.826 121.223 0.308 0.000 2.322 140 L HA 0.809 5.152 4.340 0.004 0.000 0.281 140 L C -1.329 175.713 176.870 0.286 0.000 1.014 140 L CA -0.161 54.876 54.840 0.327 0.000 0.815 140 L CB 1.477 43.791 42.059 0.424 0.000 1.247 140 L HN 0.599 nan 8.230 nan 0.000 0.421 141 L N 5.129 126.514 121.223 0.269 0.000 2.324 141 L HA 0.513 4.855 4.340 0.004 0.000 0.274 141 L C -0.468 176.660 176.870 0.430 0.000 1.012 141 L CA -0.105 54.896 54.840 0.268 0.000 0.859 141 L CB 1.005 43.143 42.059 0.131 0.000 1.224 141 L HN 0.584 nan 8.230 nan 0.000 0.429 142 N N 2.228 121.153 118.700 0.375 0.000 2.456 142 N HA 0.320 5.063 4.740 0.004 0.000 0.288 142 N C -0.537 175.137 175.510 0.273 0.000 1.059 142 N CA -0.366 52.864 53.050 0.300 0.000 0.946 142 N CB 0.566 39.221 38.487 0.280 0.000 1.150 142 N HN 0.484 nan 8.380 nan 0.000 0.479 143 N N 1.049 119.825 118.700 0.128 0.000 2.586 143 N HA -0.234 4.508 4.740 0.004 0.000 0.282 143 N C -1.334 174.257 175.510 0.134 0.000 1.171 143 N CA 0.623 53.702 53.050 0.048 0.000 0.733 143 N CB -1.373 37.153 38.487 0.064 0.000 0.910 143 N HN 0.421 nan 8.380 nan 0.000 0.548 144 F N -1.181 118.816 119.950 0.078 0.000 2.618 144 F HA 0.862 5.391 4.527 0.004 0.000 0.332 144 F C -0.497 175.454 175.800 0.251 0.000 1.061 144 F CA -1.500 56.520 58.000 0.033 0.000 0.974 144 F CB 1.357 40.196 39.000 -0.269 0.000 1.310 144 F HN 0.076 nan 8.300 nan 0.000 0.491 145 Y N 2.012 122.547 120.300 0.393 0.000 2.436 145 Y HA 0.488 5.040 4.550 0.004 0.000 0.327 145 Y C -3.002 173.188 175.900 0.483 0.000 1.138 145 Y CA -2.140 56.204 58.100 0.406 0.000 1.042 145 Y CB 2.394 40.996 38.460 0.236 0.000 1.302 145 Y HN 0.524 nan 8.280 nan 0.000 0.439 146 P HA 0.230 nan 4.420 nan 0.000 0.279 146 P C 0.032 177.267 177.300 -0.109 0.000 1.282 146 P CA -0.160 62.443 63.100 -0.828 0.000 0.788 146 P CB 1.318 32.672 31.700 -0.576 0.000 1.139 147 R N 0.040 120.325 120.500 -0.359 0.000 2.120 147 R HA -0.116 4.226 4.340 0.004 0.000 0.234 147 R C 1.013 177.308 176.300 -0.009 0.000 1.123 147 R CA 0.862 56.723 56.100 -0.398 0.000 0.975 147 R CB -0.325 29.422 30.300 -0.920 0.000 0.866 147 R HN 0.539 nan 8.270 nan 0.000 0.446 148 E N 0.467 120.625 120.200 -0.070 0.000 2.383 148 E HA 0.142 4.494 4.350 0.004 0.000 0.257 148 E C -1.550 175.042 176.600 -0.013 0.000 1.079 148 E CA 0.009 56.375 56.400 -0.058 0.000 0.934 148 E CB 0.616 30.251 29.700 -0.108 0.000 0.978 148 E HN 0.381 nan 8.360 nan 0.000 0.462 149 A N 5.158 127.967 122.820 -0.017 0.000 2.486 149 A HA 0.417 4.740 4.320 0.004 0.000 0.300 149 A C -1.183 176.352 177.584 -0.082 0.000 1.048 149 A CA -0.870 51.126 52.037 -0.069 0.000 0.696 149 A CB 1.609 20.445 19.000 -0.273 0.000 1.278 149 A HN 0.593 nan 8.150 nan 0.000 0.405 150 K N 1.970 122.314 120.400 -0.093 0.000 2.265 150 K HA 0.642 4.964 4.320 0.004 0.000 0.267 150 K C -1.634 174.902 176.600 -0.107 0.000 0.994 150 K CA -0.339 55.900 56.287 -0.081 0.000 0.860 150 K CB 1.370 33.827 32.500 -0.071 0.000 1.099 150 K HN 0.452 nan 8.250 nan 0.000 0.448 151 V N 5.098 124.951 119.914 -0.101 0.000 2.444 151 V HA 0.285 4.408 4.120 0.004 0.000 0.294 151 V C -0.851 175.152 176.094 -0.152 0.000 1.022 151 V CA -0.792 61.411 62.300 -0.162 0.000 0.850 151 V CB 1.601 33.322 31.823 -0.171 0.000 0.992 151 V HN 0.794 nan 8.190 nan 0.000 0.426 152 Q N 3.570 123.253 119.800 -0.195 0.000 2.330 152 Q HA 0.435 4.778 4.340 0.004 0.000 0.269 152 Q C -1.496 174.404 176.000 -0.167 0.000 1.022 152 Q CA -0.496 55.241 55.803 -0.111 0.000 0.796 152 Q CB 2.639 31.341 28.738 -0.059 0.000 1.271 152 Q HN 0.704 nan 8.270 nan 0.000 0.450 153 W N 2.461 123.771 121.300 0.017 0.000 2.365 153 W HA 0.343 5.006 4.660 0.004 0.000 0.316 153 W C 0.102 176.619 176.519 -0.004 0.000 1.164 153 W CA -0.377 56.984 57.345 0.027 0.000 1.204 153 W CB 1.073 30.565 29.460 0.054 0.000 1.213 153 W HN 0.202 nan 8.180 nan 0.000 0.539 154 K N 2.879 123.431 120.400 0.252 0.000 2.426 154 K HA 0.525 4.848 4.320 0.004 0.000 0.254 154 K C -1.390 175.220 176.600 0.016 0.000 0.936 154 K CA -1.006 55.333 56.287 0.087 0.000 0.801 154 K CB 2.347 34.856 32.500 0.014 0.000 1.139 154 K HN 0.131 nan 8.250 nan 0.000 0.424 155 V N 3.180 123.031 119.914 -0.105 0.000 2.326 155 V HA 0.098 4.221 4.120 0.004 0.000 0.281 155 V C -0.288 175.601 176.094 -0.341 0.000 1.015 155 V CA -0.572 61.521 62.300 -0.345 0.000 0.823 155 V CB 0.926 32.514 31.823 -0.392 0.000 1.009 155 V HN 0.852 nan 8.190 nan 0.000 0.436 156 D N 4.212 124.407 120.400 -0.341 0.000 2.772 156 D HA -0.197 4.446 4.640 0.004 0.000 0.233 156 D C 0.935 177.159 176.300 -0.126 0.000 1.143 156 D CA 1.184 55.065 54.000 -0.199 0.000 0.700 156 D CB -0.934 39.790 40.800 -0.127 0.000 1.076 156 D HN 0.808 nan 8.370 nan 0.000 0.430 157 N N -2.813 115.817 118.700 -0.117 0.000 2.878 157 N HA -0.217 4.525 4.740 0.004 0.000 0.247 157 N C -0.110 175.364 175.510 -0.060 0.000 1.021 157 N CA 1.312 54.318 53.050 -0.073 0.000 0.873 157 N CB -1.166 37.286 38.487 -0.058 0.000 1.128 157 N HN 0.589 nan 8.380 nan 0.000 0.571 158 A N 0.589 123.364 122.820 -0.075 0.000 2.274 158 A HA 0.581 4.903 4.320 0.004 0.000 0.309 158 A C 0.330 177.893 177.584 -0.034 0.000 1.226 158 A CA -0.511 51.492 52.037 -0.056 0.000 0.853 158 A CB 0.769 19.724 19.000 -0.074 0.000 1.146 158 A HN 0.261 nan 8.150 nan 0.000 0.518 159 L N 2.592 123.808 121.223 -0.011 0.000 2.455 159 L HA 0.207 4.549 4.340 0.004 0.000 0.272 159 L C 0.198 177.085 176.870 0.028 0.000 1.174 159 L CA 0.672 55.523 54.840 0.017 0.000 0.869 159 L CB 0.363 42.429 42.059 0.012 0.000 1.130 159 L HN 0.699 nan 8.230 nan 0.000 0.474 160 Q N 3.133 122.975 119.800 0.071 0.000 2.193 160 Q HA 0.667 5.009 4.340 0.004 0.000 0.246 160 Q C -0.656 175.391 176.000 0.079 0.000 0.959 160 Q CA -0.337 55.508 55.803 0.070 0.000 0.904 160 Q CB 1.769 30.572 28.738 0.108 0.000 1.238 160 Q HN 0.813 nan 8.270 nan 0.000 0.469 161 S N -2.569 113.165 115.700 0.056 0.000 2.542 161 S HA 0.570 5.042 4.470 0.004 0.000 0.276 161 S C 0.333 174.957 174.600 0.040 0.000 1.148 161 S CA -0.108 58.124 58.200 0.054 0.000 0.886 161 S CB 1.436 64.659 63.200 0.038 0.000 1.109 161 S HN 0.969 nan 8.310 nan 0.000 0.458 162 G N 2.261 111.087 108.800 0.044 0.000 2.189 162 G HA2 -0.300 3.662 3.960 0.004 0.000 0.267 162 G HA3 -0.300 3.662 3.960 0.004 0.000 0.267 162 G C 0.141 175.055 174.900 0.024 0.000 0.975 162 G CA 0.536 45.655 45.100 0.032 0.000 0.644 162 G HN 1.649 nan 8.290 nan 0.000 0.537 163 N N -0.306 118.406 118.700 0.020 0.000 2.416 163 N HA 0.414 5.156 4.740 0.004 0.000 0.267 163 N C 0.001 175.490 175.510 -0.037 0.000 1.294 163 N CA 0.568 53.612 53.050 -0.009 0.000 0.891 163 N CB 0.205 38.680 38.487 -0.021 0.000 1.238 163 N HN 1.043 nan 8.380 nan 0.000 0.508 164 S N -1.202 114.503 115.700 0.009 0.000 2.565 164 S HA 0.590 5.063 4.470 0.004 0.000 0.269 164 S C -1.370 173.276 174.600 0.076 0.000 1.153 164 S CA -0.817 57.399 58.200 0.026 0.000 0.835 164 S CB 2.237 65.493 63.200 0.093 0.000 1.122 164 S HN 0.134 nan 8.310 nan 0.000 0.462 165 Q N 0.183 120.039 119.800 0.093 0.000 2.389 165 Q HA 0.530 4.872 4.340 0.004 0.000 0.277 165 Q C -1.410 174.668 176.000 0.129 0.000 1.082 165 Q CA -0.696 55.163 55.803 0.093 0.000 0.810 165 Q CB 2.759 31.533 28.738 0.059 0.000 1.374 165 Q HN 0.734 nan 8.270 nan 0.000 0.422 166 E N 0.635 120.905 120.200 0.116 0.000 2.207 166 E HA 0.548 4.900 4.350 0.004 0.000 0.270 166 E C -1.189 175.472 176.600 0.101 0.000 0.927 166 E CA -0.524 55.950 56.400 0.125 0.000 0.799 166 E CB 2.211 31.979 29.700 0.114 0.000 1.172 166 E HN 0.254 nan 8.360 nan 0.000 0.404 167 S N 1.528 117.294 115.700 0.109 0.000 2.594 167 S HA 0.445 4.917 4.470 0.004 0.000 0.296 167 S C -1.065 173.604 174.600 0.115 0.000 1.124 167 S CA -0.645 57.612 58.200 0.095 0.000 1.011 167 S CB 0.996 64.244 63.200 0.080 0.000 1.016 167 S HN 0.261 nan 8.310 nan 0.000 0.485 168 V N 3.922 123.902 119.914 0.111 0.000 2.513 168 V HA 0.576 4.699 4.120 0.004 0.000 0.299 168 V C 0.761 176.929 176.094 0.122 0.000 1.035 168 V CA -0.945 61.435 62.300 0.134 0.000 0.889 168 V CB 1.552 33.451 31.823 0.127 0.000 0.988 168 V HN 0.961 nan 8.190 nan 0.000 0.440 169 T N 0.852 115.480 114.554 0.122 0.000 2.788 169 T HA 0.335 4.687 4.350 0.004 0.000 0.287 169 T C 0.061 174.836 174.700 0.126 0.000 1.007 169 T CA -0.680 61.471 62.100 0.086 0.000 1.005 169 T CB 0.729 69.615 68.868 0.030 0.000 1.012 169 T HN 0.658 nan 8.240 nan 0.000 0.530 170 E N 0.737 120.972 120.200 0.058 0.000 2.408 170 E HA 0.031 4.383 4.350 0.004 0.000 0.259 170 E C 0.246 176.782 176.600 -0.107 0.000 1.110 170 E CA -0.225 56.200 56.400 0.042 0.000 0.929 170 E CB 0.545 30.251 29.700 0.010 0.000 0.971 170 E HN 0.682 nan 8.360 nan 0.000 0.438 171 Q N 1.643 121.303 119.800 -0.232 0.000 2.330 171 Q HA -0.081 4.261 4.340 0.004 0.000 0.279 171 Q C -0.209 175.606 176.000 -0.309 0.000 1.024 171 Q CA 0.127 55.570 55.803 -0.600 0.000 0.900 171 Q CB 0.613 29.055 28.738 -0.494 0.000 1.221 171 Q HN 0.373 nan 8.270 nan 0.000 0.396 172 D N 2.109 122.322 120.400 -0.312 0.000 2.351 172 D HA 0.007 4.650 4.640 0.004 0.000 0.251 172 D C -0.007 176.221 176.300 -0.121 0.000 1.137 172 D CA 0.089 53.987 54.000 -0.171 0.000 0.879 172 D CB 1.329 42.040 40.800 -0.148 0.000 1.181 172 D HN 0.590 nan 8.370 nan 0.000 0.448 173 S N 2.929 118.583 115.700 -0.077 0.000 2.423 173 S HA -0.079 4.394 4.470 0.004 0.000 0.231 173 S C 1.623 176.199 174.600 -0.039 0.000 1.014 173 S CA 0.718 58.889 58.200 -0.047 0.000 0.965 173 S CB 0.252 63.435 63.200 -0.028 0.000 0.785 173 S HN 0.489 nan 8.310 nan 0.000 0.495 174 K N 0.806 121.180 120.400 -0.045 0.000 2.202 174 K HA 0.036 4.358 4.320 0.004 0.000 0.201 174 K C 0.321 176.895 176.600 -0.043 0.000 1.051 174 K CA 1.292 57.559 56.287 -0.034 0.000 0.977 174 K CB 0.033 32.517 32.500 -0.027 0.000 0.792 174 K HN 0.488 nan 8.250 nan 0.000 0.469 175 D N -1.770 118.594 120.400 -0.060 0.000 2.594 175 D HA 0.086 4.729 4.640 0.004 0.000 0.256 175 D C -0.434 175.808 176.300 -0.097 0.000 1.393 175 D CA -0.230 53.731 54.000 -0.065 0.000 0.797 175 D CB 0.648 41.423 40.800 -0.042 0.000 1.110 175 D HN -0.178 nan 8.370 nan 0.000 0.495 176 S N -0.735 114.890 115.700 -0.126 0.000 3.635 176 S HA -0.182 4.290 4.470 0.004 0.000 0.328 176 S C 0.493 174.990 174.600 -0.171 0.000 1.135 176 S CA 1.060 59.160 58.200 -0.167 0.000 0.942 176 S CB -2.693 60.403 63.200 -0.173 0.000 0.930 176 S HN 0.812 nan 8.310 nan 0.000 0.512 177 T N -1.549 112.888 114.554 -0.194 0.000 2.949 177 T HA 0.788 5.140 4.350 0.004 0.000 0.287 177 T C -0.395 174.023 174.700 -0.470 0.000 1.034 177 T CA -0.753 61.246 62.100 -0.168 0.000 1.018 177 T CB 1.215 70.035 68.868 -0.079 0.000 1.135 177 T HN 0.162 nan 8.240 nan 0.000 0.532 178 Y N -0.485 119.588 120.300 -0.379 0.000 2.567 178 Y HA 0.670 5.222 4.550 0.004 0.000 0.333 178 Y C 0.553 176.022 175.900 -0.718 0.000 1.106 178 Y CA -0.830 56.942 58.100 -0.547 0.000 1.157 178 Y CB 2.445 40.481 38.460 -0.707 0.000 1.277 178 Y HN 0.731 nan 8.280 nan 0.000 0.490 179 S N 1.891 117.468 115.700 -0.205 0.000 2.548 179 S HA 0.675 5.147 4.470 0.004 0.000 0.286 179 S C -1.646 173.058 174.600 0.173 0.000 1.098 179 S CA -0.776 57.420 58.200 -0.005 0.000 0.930 179 S CB 1.643 64.875 63.200 0.053 0.000 1.070 179 S HN 0.573 nan 8.310 nan 0.000 0.480 180 L N 2.506 123.948 121.223 0.366 0.000 2.401 180 L HA 0.823 5.165 4.340 0.004 0.000 0.266 180 L C -0.899 176.114 176.870 0.239 0.000 0.991 180 L CA -0.332 54.693 54.840 0.309 0.000 0.818 180 L CB 1.961 44.258 42.059 0.397 0.000 1.321 180 L HN 0.762 nan 8.230 nan 0.000 0.413 181 S N 2.005 117.820 115.700 0.192 0.000 2.605 181 S HA 0.513 4.985 4.470 0.004 0.000 0.308 181 S C -0.719 174.004 174.600 0.205 0.000 1.113 181 S CA -0.566 57.752 58.200 0.196 0.000 1.049 181 S CB 1.661 64.959 63.200 0.163 0.000 1.001 181 S HN 0.631 nan 8.310 nan 0.000 0.480 182 S N 2.862 118.718 115.700 0.260 0.000 2.442 182 S HA 0.631 5.104 4.470 0.004 0.000 0.297 182 S C -0.448 174.445 174.600 0.488 0.000 1.131 182 S CA -0.358 58.054 58.200 0.354 0.000 1.092 182 S CB 0.462 63.883 63.200 0.368 0.000 0.998 182 S HN 0.810 nan 8.310 nan 0.000 0.478 183 T N 5.616 120.355 114.554 0.307 0.000 2.779 183 T HA 0.453 4.805 4.350 0.004 0.000 0.280 183 T C -0.782 173.895 174.700 -0.038 0.000 0.987 183 T CA -0.473 61.721 62.100 0.156 0.000 0.966 183 T CB 1.087 70.000 68.868 0.075 0.000 0.933 183 T HN 0.541 nan 8.240 nan 0.000 0.442 184 L N 3.906 124.910 121.223 -0.365 0.000 2.280 184 L HA 0.593 4.935 4.340 0.004 0.000 0.287 184 L C -0.356 176.310 176.870 -0.341 0.000 1.023 184 L CA 0.145 54.631 54.840 -0.591 0.000 0.819 184 L CB 1.033 42.236 42.059 -1.425 0.000 1.212 184 L HN 0.616 nan 8.230 nan 0.000 0.420 185 T N 6.185 120.619 114.554 -0.201 0.000 2.823 185 T HA 0.744 5.097 4.350 0.004 0.000 0.279 185 T C -0.607 174.040 174.700 -0.089 0.000 0.998 185 T CA -0.452 61.569 62.100 -0.133 0.000 0.994 185 T CB 1.251 70.068 68.868 -0.085 0.000 0.960 185 T HN 0.487 nan 8.240 nan 0.000 0.448 186 L N 1.886 123.067 121.223 -0.070 0.000 2.506 186 L HA 0.460 4.802 4.340 0.004 0.000 0.257 186 L C 0.276 177.149 176.870 0.006 0.000 0.964 186 L CA -1.161 53.676 54.840 -0.005 0.000 0.836 186 L CB 2.505 44.600 42.059 0.060 0.000 1.384 186 L HN 0.796 nan 8.230 nan 0.000 0.410 187 S N 0.720 116.443 115.700 0.038 0.000 2.568 187 S HA 0.034 4.506 4.470 0.004 0.000 0.282 187 S C 0.942 175.595 174.600 0.087 0.000 1.338 187 S CA -0.197 58.029 58.200 0.044 0.000 1.045 187 S CB 1.253 64.483 63.200 0.050 0.000 0.873 187 S HN 0.822 nan 8.310 nan 0.000 0.516 188 K N 2.392 122.833 120.400 0.069 0.000 2.034 188 K HA -0.255 4.067 4.320 0.004 0.000 0.214 188 K C 2.245 178.945 176.600 0.165 0.000 1.051 188 K CA 1.695 58.055 56.287 0.121 0.000 0.931 188 K CB -1.075 31.468 32.500 0.072 0.000 0.715 188 K HN 0.823 nan 8.250 nan 0.000 0.446 189 A N 1.777 124.659 122.820 0.105 0.000 1.881 189 A HA -0.296 4.027 4.320 0.004 0.000 0.219 189 A C 1.850 179.500 177.584 0.110 0.000 1.215 189 A CA 2.519 54.607 52.037 0.085 0.000 0.648 189 A CB -1.144 17.891 19.000 0.058 0.000 0.832 189 A HN 0.547 nan 8.150 nan 0.000 0.455 190 D N -2.238 118.250 120.400 0.147 0.000 2.104 190 D HA -0.150 4.492 4.640 0.004 0.000 0.194 190 D C 1.721 178.230 176.300 0.349 0.000 0.994 190 D CA 1.616 55.749 54.000 0.221 0.000 0.830 190 D CB -0.464 40.458 40.800 0.203 0.000 0.959 190 D HN 0.586 nan 8.370 nan 0.000 0.452 191 Y N 1.805 122.221 120.300 0.193 0.000 2.081 191 Y HA -0.222 4.330 4.550 0.003 0.000 0.280 191 Y C 1.870 177.932 175.900 0.271 0.000 1.163 191 Y CA 1.857 60.100 58.100 0.238 0.000 1.135 191 Y CB -0.250 38.248 38.460 0.064 0.000 0.970 191 Y HN 0.032 nan 8.280 nan 0.000 0.498 192 E N -0.234 120.018 120.200 0.085 0.000 2.347 192 E HA -0.143 4.209 4.350 0.004 0.000 0.196 192 E C 1.642 178.177 176.600 -0.107 0.000 1.008 192 E CA 0.704 57.074 56.400 -0.050 0.000 0.852 192 E CB -0.103 29.622 29.700 0.042 0.000 0.783 192 E HN 0.480 nan 8.360 nan 0.000 0.505 193 K N 0.070 120.377 120.400 -0.154 0.000 2.555 193 K HA 0.007 4.329 4.320 0.004 0.000 0.193 193 K C -0.203 175.903 176.600 -0.823 0.000 1.032 193 K CA 0.489 56.507 56.287 -0.448 0.000 1.004 193 K CB 0.094 32.285 32.500 -0.515 0.000 0.804 193 K HN 0.197 nan 8.250 nan 0.000 0.496 194 H N -2.239 116.783 119.070 -0.079 0.000 2.977 194 H HA 0.278 4.836 4.556 0.003 0.000 0.350 194 H C 0.075 175.284 175.328 -0.198 0.000 1.238 194 H CA -0.886 55.062 56.048 -0.168 0.000 1.124 194 H CB 1.831 31.440 29.762 -0.255 0.000 1.866 194 H HN -0.265 nan 8.280 nan 0.000 0.550 195 K N 0.021 120.332 120.400 -0.148 0.000 2.363 195 K HA 0.286 4.608 4.320 0.004 0.000 0.215 195 K C -0.441 176.044 176.600 -0.192 0.000 1.179 195 K CA 0.228 56.446 56.287 -0.115 0.000 0.856 195 K CB 0.954 33.405 32.500 -0.081 0.000 1.371 195 K HN 0.133 nan 8.250 nan 0.000 0.455 196 V N 2.595 122.311 119.914 -0.329 0.000 2.370 196 V HA 0.268 4.391 4.120 0.004 0.000 0.279 196 V C -1.252 174.505 176.094 -0.562 0.000 1.029 196 V CA -0.605 61.498 62.300 -0.328 0.000 0.870 196 V CB 0.576 32.285 31.823 -0.189 0.000 0.984 196 V HN 0.146 nan 8.190 nan 0.000 0.451 197 Y N 3.135 123.167 120.300 -0.446 0.000 2.328 197 Y HA 0.748 5.300 4.550 0.003 0.000 0.337 197 Y C 0.371 176.155 175.900 -0.194 0.000 0.966 197 Y CA -0.422 57.471 58.100 -0.346 0.000 1.136 197 Y CB 1.915 40.039 38.460 -0.561 0.000 1.170 197 Y HN 0.724 nan 8.280 nan 0.000 0.470 198 A N 1.968 124.872 122.820 0.141 0.000 2.435 198 A HA 0.689 5.012 4.320 0.004 0.000 0.304 198 A C -1.478 176.147 177.584 0.068 0.000 1.064 198 A CA -0.749 51.342 52.037 0.089 0.000 0.727 198 A CB 1.177 20.173 19.000 -0.006 0.000 1.284 198 A HN 0.838 nan 8.150 nan 0.000 0.415 199 c N 1.776 120.282 118.600 -0.157 0.000 2.319 199 c HA 0.723 5.295 4.570 0.004 0.000 0.323 199 c C -0.267 173.641 174.090 -0.304 0.000 1.277 199 c CA -0.328 55.688 56.329 -0.521 0.000 1.517 199 c CB -0.102 41.962 42.510 -0.742 0.000 2.206 199 c HN 0.899 nan 8.230 nan 0.000 0.486 200 E N 4.786 124.821 120.200 -0.275 0.000 2.145 200 E HA 0.609 4.962 4.350 0.004 0.000 0.270 200 E C -1.483 175.008 176.600 -0.183 0.000 0.906 200 E CA -0.350 55.944 56.400 -0.177 0.000 0.761 200 E CB 1.539 31.168 29.700 -0.117 0.000 1.116 200 E HN 0.626 nan 8.360 nan 0.000 0.408 201 V N 4.089 123.908 119.914 -0.159 0.000 2.448 201 V HA 0.361 4.484 4.120 0.004 0.000 0.295 201 V C -0.304 175.723 176.094 -0.111 0.000 1.025 201 V CA -0.576 61.631 62.300 -0.155 0.000 0.859 201 V CB 2.000 33.718 31.823 -0.175 0.000 0.988 201 V HN 0.741 nan 8.190 nan 0.000 0.431 202 T N 4.632 119.127 114.554 -0.099 0.000 2.797 202 T HA 0.605 4.958 4.350 0.004 0.000 0.279 202 T C -0.817 173.858 174.700 -0.042 0.000 0.991 202 T CA -0.399 61.659 62.100 -0.070 0.000 0.979 202 T CB 0.838 69.661 68.868 -0.074 0.000 0.943 202 T HN 0.772 nan 8.240 nan 0.000 0.444 203 H N 1.475 120.463 119.070 -0.137 0.000 3.079 203 H HA 0.178 4.736 4.556 0.004 0.000 0.356 203 H C 0.349 175.627 175.328 -0.083 0.000 1.221 203 H CA -0.444 55.517 56.048 -0.144 0.000 1.185 203 H CB 2.097 31.731 29.762 -0.213 0.000 1.882 203 H HN 0.711 nan 8.280 nan 0.000 0.543 204 Q N 2.250 121.646 119.800 -0.673 0.000 2.297 204 Q HA -0.052 4.290 4.340 0.004 0.000 0.208 204 Q C 1.156 177.114 176.000 -0.069 0.000 0.981 204 Q CA 1.863 57.463 55.803 -0.338 0.000 0.876 204 Q CB -0.083 28.406 28.738 -0.416 0.000 0.921 204 Q HN 0.773 nan 8.270 nan 0.000 0.446 205 G N -0.097 108.819 108.800 0.193 0.000 2.939 205 G HA2 0.168 4.131 3.960 0.004 0.000 0.210 205 G HA3 0.168 4.131 3.960 0.004 0.000 0.210 205 G C 0.238 175.223 174.900 0.141 0.000 1.160 205 G CA -0.280 44.962 45.100 0.237 0.000 0.770 205 G HN 0.150 nan 8.290 nan 0.000 0.543 206 L N 0.854 122.144 121.223 0.111 0.000 2.360 206 L HA 0.312 4.654 4.340 0.004 0.000 0.271 206 L C 1.888 178.766 176.870 0.014 0.000 1.057 206 L CA -0.450 54.416 54.840 0.042 0.000 0.803 206 L CB 1.932 44.003 42.059 0.020 0.000 1.207 206 L HN 0.155 nan 8.230 nan 0.000 0.445 207 S N -0.141 115.560 115.700 0.002 0.000 2.377 207 S HA 0.041 4.514 4.470 0.004 0.000 0.223 207 S C 0.688 175.279 174.600 -0.015 0.000 1.030 207 S CA 0.381 58.578 58.200 -0.005 0.000 0.970 207 S CB 0.021 63.218 63.200 -0.005 0.000 0.830 207 S HN 0.673 nan 8.310 nan 0.000 0.473 208 S N 1.506 117.193 115.700 -0.020 0.000 2.667 208 S HA 0.707 5.179 4.470 0.004 0.000 0.292 208 S C -3.274 171.305 174.600 -0.035 0.000 1.126 208 S CA -1.677 56.506 58.200 -0.028 0.000 0.881 208 S CB 0.873 64.056 63.200 -0.028 0.000 1.132 208 S HN 0.124 nan 8.310 nan 0.000 0.492 209 P HA 0.262 nan 4.420 nan 0.000 0.267 209 P C -1.009 176.254 177.300 -0.061 0.000 1.205 209 P CA -0.216 62.851 63.100 -0.055 0.000 0.765 209 P CB 0.316 31.981 31.700 -0.058 0.000 0.828 210 V N 4.607 124.477 119.914 -0.074 0.000 2.465 210 V HA 0.258 4.381 4.120 0.004 0.000 0.279 210 V C 0.344 176.378 176.094 -0.100 0.000 1.045 210 V CA 0.227 62.477 62.300 -0.083 0.000 0.938 210 V CB 1.426 33.194 31.823 -0.091 0.000 0.986 210 V HN 0.551 nan 8.190 nan 0.000 0.467 211 T N 5.586 120.087 114.554 -0.089 0.000 2.823 211 T HA 0.559 4.912 4.350 0.004 0.000 0.279 211 T C -0.547 174.103 174.700 -0.085 0.000 0.998 211 T CA -0.687 61.358 62.100 -0.092 0.000 0.994 211 T CB 1.547 70.373 68.868 -0.070 0.000 0.960 211 T HN 0.474 nan 8.240 nan 0.000 0.448 212 K N 1.737 122.086 120.400 -0.086 0.000 2.316 212 K HA 0.776 5.098 4.320 0.004 0.000 0.251 212 K C -0.717 175.895 176.600 0.020 0.000 0.934 212 K CA -0.500 55.758 56.287 -0.048 0.000 0.802 212 K CB 1.531 33.985 32.500 -0.077 0.000 1.171 212 K HN 0.795 nan 8.250 nan 0.000 0.426 213 S N 1.158 116.905 115.700 0.079 0.000 2.656 213 S HA 0.839 5.311 4.470 0.004 0.000 0.273 213 S C -1.348 173.404 174.600 0.253 0.000 1.168 213 S CA -0.992 57.282 58.200 0.124 0.000 0.817 213 S CB 0.864 64.076 63.200 0.021 0.000 1.146 213 S HN 0.534 nan 8.310 nan 0.000 0.475 214 F N -1.020 119.017 119.950 0.146 0.000 2.668 214 F HA 0.807 5.336 4.527 0.004 0.000 0.309 214 F C -1.740 174.165 175.800 0.175 0.000 1.117 214 F CA -1.049 57.035 58.000 0.140 0.000 0.951 214 F CB 0.769 39.856 39.000 0.145 0.000 1.323 214 F HN 0.502 nan 8.300 nan 0.000 0.451 215 N N 2.036 120.901 118.700 0.275 0.000 2.419 215 N HA 0.387 5.129 4.740 0.004 0.000 0.277 215 N C -0.650 175.067 175.510 0.344 0.000 1.006 215 N CA -0.831 52.330 53.050 0.184 0.000 0.923 215 N CB 1.719 40.272 38.487 0.110 0.000 1.140 215 N HN 0.770 nan 8.380 nan 0.000 0.488 216 R N 0.000 120.681 120.500 0.301 0.000 2.786 216 R HA 0.000 4.342 4.340 0.004 0.000 0.208 216 R CA 0.000 56.298 56.100 0.330 0.000 0.921 216 R CB 0.000 30.403 30.300 0.171 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535