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 1q86_1_J DATA FIRST_RESID 1 DATA SEQUENCE KPGAMYRNSS KPAYTRREYI SGIPGKKIAQ FDMGNNGAGP TYPAQVELVV DATA SEQUENCE EKPVQIRHNA LEAARVAANR YVQNSGAAAN YKFRIRKFPF HVIRENKXXX DATA SEQUENCE XXXXXXXXDG MRAPFGKPVG TAARVHGANH IFIAWVNPDP NVEEAWRRAK DATA SEQUENCE MKVTPTINID SSPAGNA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.653 176.600 0.088 0.000 0.988 1 K CA 0.000 56.339 56.287 0.086 0.000 0.838 1 K CB 0.000 32.592 32.500 0.153 0.000 1.064 2 P HA 0.156 nan 4.420 nan 0.000 0.274 2 P C 0.857 178.197 177.300 0.067 0.000 1.237 2 P CA -0.356 62.768 63.100 0.039 0.000 0.793 2 P CB 0.514 32.214 31.700 0.001 0.000 0.977 3 G N 0.560 109.393 108.800 0.055 0.000 2.443 3 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 3 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 3 G C 1.431 176.347 174.900 0.026 0.000 1.131 3 G CA 0.667 45.812 45.100 0.075 0.000 0.775 3 G HN 0.598 nan 8.290 nan 0.000 0.547 4 A N 1.074 123.882 122.820 -0.019 0.000 1.927 4 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 4 A C 2.394 179.898 177.584 -0.134 0.000 1.185 4 A CA 2.056 54.058 52.037 -0.059 0.000 0.639 4 A CB -0.398 18.567 19.000 -0.058 0.000 0.820 4 A HN 0.429 nan 8.150 nan 0.000 0.451 5 M N -2.862 116.593 119.600 -0.241 0.000 2.394 5 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 5 M C 0.850 176.668 176.300 -0.803 0.000 1.073 5 M CA 1.249 56.201 55.300 -0.579 0.000 1.111 5 M CB -0.027 32.067 32.600 -0.843 0.000 1.401 5 M HN 0.606 nan 8.290 nan 0.000 0.448 6 Y N -1.484 118.820 120.300 0.007 0.000 2.610 6 Y HA 0.211 4.761 4.550 -0.000 0.000 0.254 6 Y C 1.901 177.811 175.900 0.018 0.000 1.110 6 Y CA -0.594 57.518 58.100 0.021 0.000 1.238 6 Y CB 0.104 38.587 38.460 0.038 0.000 1.322 6 Y HN 0.119 nan 8.280 nan 0.000 0.547 7 R N 0.746 121.306 120.500 0.100 0.000 2.285 7 R HA 0.013 4.353 4.340 -0.000 0.000 0.213 7 R C -0.712 175.598 176.300 0.017 0.000 1.068 7 R CA 0.749 56.882 56.100 0.054 0.000 1.004 7 R CB -0.635 29.679 30.300 0.023 0.000 0.873 7 R HN 0.288 nan 8.270 nan 0.000 0.467 8 N N 0.382 119.089 118.700 0.013 0.000 2.473 8 N HA 0.121 4.861 4.740 -0.000 0.000 0.291 8 N C -1.002 174.502 175.510 -0.009 0.000 1.083 8 N CA -0.506 52.538 53.050 -0.011 0.000 0.951 8 N CB 1.905 40.382 38.487 -0.017 0.000 1.164 8 N HN -0.055 nan 8.380 nan 0.000 0.480 9 S N 0.315 115.989 115.700 -0.043 0.000 3.149 9 S HA 0.023 4.493 4.470 -0.000 0.000 0.228 9 S C 1.028 175.611 174.600 -0.028 0.000 1.393 9 S CA -0.515 57.648 58.200 -0.061 0.000 1.224 9 S CB -0.490 62.643 63.200 -0.112 0.000 1.112 9 S HN 0.682 nan 8.310 nan 0.000 0.502 10 S N 0.460 116.159 115.700 -0.001 0.000 2.486 10 S HA 0.216 4.686 4.470 -0.000 0.000 0.220 10 S C 0.659 175.278 174.600 0.030 0.000 1.011 10 S CA -0.154 58.052 58.200 0.009 0.000 0.921 10 S CB 0.152 63.353 63.200 0.002 0.000 0.785 10 S HN 0.343 nan 8.310 nan 0.000 0.517 11 K N 2.038 122.474 120.400 0.059 0.000 2.107 11 K HA 0.435 4.755 4.320 -0.000 0.000 0.251 11 K C -2.574 174.104 176.600 0.130 0.000 1.012 11 K CA -1.963 54.379 56.287 0.091 0.000 0.920 11 K CB -0.113 32.458 32.500 0.118 0.000 1.033 11 K HN 0.105 nan 8.250 nan 0.000 0.478 12 P HA -0.033 nan 4.420 nan 0.000 0.271 12 P C -1.220 176.277 177.300 0.328 0.000 1.244 12 P CA -0.179 63.023 63.100 0.171 0.000 0.793 12 P CB 0.383 32.169 31.700 0.145 0.000 0.984 13 A N 1.132 124.134 122.820 0.303 0.000 2.404 13 A HA 0.252 4.572 4.320 -0.000 0.000 0.273 13 A C -1.111 176.757 177.584 0.473 0.000 1.144 13 A CA 0.176 52.481 52.037 0.447 0.000 0.806 13 A CB -0.796 18.341 19.000 0.227 0.000 1.080 13 A HN 0.499 nan 8.150 nan 0.000 0.509 14 Y N 3.246 123.702 120.300 0.260 0.000 2.555 14 Y HA 0.425 4.975 4.550 -0.000 0.000 0.326 14 Y C 0.966 176.844 175.900 -0.035 0.000 0.984 14 Y CA -0.081 58.006 58.100 -0.022 0.000 1.298 14 Y CB 1.447 39.778 38.460 -0.216 0.000 1.094 14 Y HN 0.750 nan 8.280 nan 0.000 0.500 15 T N -0.040 114.472 114.554 -0.070 0.000 3.191 15 T HA 0.235 4.585 4.350 -0.000 0.000 0.285 15 T C 0.157 174.809 174.700 -0.080 0.000 0.887 15 T CA -0.404 61.663 62.100 -0.056 0.000 0.881 15 T CB 0.026 68.947 68.868 0.088 0.000 1.217 15 T HN 0.260 nan 8.240 nan 0.000 0.591 16 R N 2.922 123.385 120.500 -0.062 0.000 2.488 16 R HA 0.291 4.631 4.340 -0.000 0.000 0.306 16 R C 1.115 177.369 176.300 -0.077 0.000 1.271 16 R CA -0.198 55.906 56.100 0.007 0.000 1.022 16 R CB -0.314 30.145 30.300 0.265 0.000 1.054 16 R HN 0.482 nan 8.270 nan 0.000 0.500 17 R N 1.719 122.151 120.500 -0.114 0.000 2.241 17 R HA -0.116 4.224 4.340 -0.000 0.000 0.224 17 R C 1.188 177.380 176.300 -0.180 0.000 1.101 17 R CA 0.892 56.917 56.100 -0.126 0.000 0.995 17 R CB 0.238 30.486 30.300 -0.088 0.000 0.870 17 R HN 0.579 nan 8.270 nan 0.000 0.463 18 E N -0.016 119.991 120.200 -0.322 0.000 2.418 18 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 18 E C 0.542 176.764 176.600 -0.630 0.000 1.026 18 E CA 1.119 57.203 56.400 -0.528 0.000 0.862 18 E CB -0.084 29.169 29.700 -0.745 0.000 0.799 18 E HN 0.553 nan 8.360 nan 0.000 0.518 19 Y N 0.080 120.349 120.300 -0.052 0.000 2.448 19 Y HA 0.393 4.943 4.550 -0.000 0.000 0.257 19 Y C 0.970 176.850 175.900 -0.034 0.000 1.089 19 Y CA -0.538 57.541 58.100 -0.036 0.000 1.245 19 Y CB 0.982 39.426 38.460 -0.026 0.000 1.282 19 Y HN -0.152 nan 8.280 nan 0.000 0.529 20 I N 1.140 121.725 120.570 0.026 0.000 2.441 20 I HA 0.446 4.616 4.170 -0.000 0.000 0.295 20 I C -0.281 175.830 176.117 -0.011 0.000 0.994 20 I CA -0.747 60.550 61.300 -0.007 0.000 1.144 20 I CB 1.860 39.748 38.000 -0.186 0.000 1.314 20 I HN -0.036 nan 8.210 nan 0.000 0.445 21 S N 2.681 118.398 115.700 0.028 0.000 2.595 21 S HA 0.804 5.274 4.470 -0.000 0.000 0.281 21 S C 0.191 174.806 174.600 0.025 0.000 1.117 21 S CA -0.110 58.098 58.200 0.013 0.000 0.873 21 S CB 1.963 65.172 63.200 0.016 0.000 1.108 21 S HN 1.273 nan 8.310 nan 0.000 0.477 22 G N 0.855 109.662 108.800 0.011 0.000 2.142 22 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.225 22 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.225 22 G C -0.211 174.691 174.900 0.003 0.000 1.015 22 G CA -0.059 45.049 45.100 0.013 0.000 0.716 22 G HN 0.944 nan 8.290 nan 0.000 0.508 23 I N 1.489 122.051 120.570 -0.014 0.000 2.396 23 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 23 I C -1.201 174.888 176.117 -0.047 0.000 1.056 23 I CA -1.872 59.407 61.300 -0.036 0.000 1.365 23 I CB 0.574 38.543 38.000 -0.051 0.000 1.407 23 I HN -0.066 nan 8.210 nan 0.000 0.509 24 P HA 0.058 nan 4.420 nan 0.000 0.267 24 P C 0.229 177.473 177.300 -0.093 0.000 1.201 24 P CA -0.193 62.869 63.100 -0.062 0.000 0.775 24 P CB 0.446 32.105 31.700 -0.067 0.000 0.854 25 G N 1.178 109.952 108.800 -0.043 0.000 2.503 25 G HA2 0.242 4.202 3.960 -0.000 0.000 0.257 25 G HA3 0.242 4.202 3.960 -0.000 0.000 0.257 25 G C -0.461 174.412 174.900 -0.045 0.000 1.214 25 G CA -0.547 44.535 45.100 -0.030 0.000 0.839 25 G HN 0.545 nan 8.290 nan 0.000 0.559 26 K N 0.752 121.136 120.400 -0.027 0.000 2.382 26 K HA 0.142 4.462 4.320 -0.000 0.000 0.275 26 K C 0.860 177.590 176.600 0.217 0.000 1.009 26 K CA -0.148 56.173 56.287 0.058 0.000 0.970 26 K CB 0.527 33.067 32.500 0.067 0.000 0.934 26 K HN 0.429 nan 8.250 nan 0.000 0.479 27 K N 3.108 123.759 120.400 0.418 0.000 2.400 27 K HA 0.143 4.463 4.320 -0.000 0.000 0.194 27 K C 0.107 176.734 176.600 0.045 0.000 1.033 27 K CA 0.074 56.449 56.287 0.147 0.000 1.021 27 K CB 0.031 32.528 32.500 -0.006 0.000 0.808 27 K HN 0.560 nan 8.250 nan 0.000 0.505 28 I N 1.936 122.526 120.570 0.033 0.000 2.664 28 I HA -0.133 4.037 4.170 -0.000 0.000 0.284 28 I C 1.492 177.570 176.117 -0.065 0.000 1.154 28 I CA -0.331 60.904 61.300 -0.109 0.000 1.402 28 I CB 0.936 38.768 38.000 -0.281 0.000 1.395 28 I HN 0.175 nan 8.210 nan 0.000 0.545 29 A N 6.427 129.204 122.820 -0.072 0.000 1.855 29 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 29 A C 0.785 178.378 177.584 0.015 0.000 1.191 29 A CA 1.340 53.371 52.037 -0.010 0.000 0.613 29 A CB -0.054 18.945 19.000 -0.001 0.000 0.829 29 A HN 0.821 nan 8.150 nan 0.000 0.442 30 Q N -4.511 115.254 119.800 -0.058 0.000 2.590 30 Q HA 0.641 4.981 4.340 -0.000 0.000 0.295 30 Q C -0.762 175.148 176.000 -0.150 0.000 0.973 30 Q CA -0.621 55.207 55.803 0.041 0.000 0.768 30 Q CB 1.101 29.897 28.738 0.097 0.000 1.479 30 Q HN 0.156 nan 8.270 nan 0.000 0.419 31 F N -0.778 119.194 119.950 0.038 0.000 2.740 31 F HA 0.269 4.796 4.527 -0.000 0.000 0.304 31 F C -0.124 175.737 175.800 0.102 0.000 1.098 31 F CA 0.035 58.039 58.000 0.006 0.000 1.258 31 F CB 1.066 40.035 39.000 -0.052 0.000 1.061 31 F HN 0.371 nan 8.300 nan 0.000 0.598 32 D N 1.230 121.805 120.400 0.292 0.000 2.308 32 D HA 0.503 5.143 4.640 -0.000 0.000 0.242 32 D C -0.294 176.143 176.300 0.228 0.000 1.059 32 D CA 0.161 54.317 54.000 0.259 0.000 0.830 32 D CB 2.035 42.971 40.800 0.227 0.000 1.161 32 D HN 0.027 nan 8.370 nan 0.000 0.494 33 M N 0.295 120.063 119.600 0.281 0.000 2.690 33 M HA 0.563 5.043 4.480 -0.000 0.000 0.302 33 M C 0.750 177.171 176.300 0.203 0.000 1.234 33 M CA -0.428 55.041 55.300 0.282 0.000 0.853 33 M CB 2.525 35.383 32.600 0.430 0.000 1.748 33 M HN 0.573 nan 8.290 nan 0.000 0.469 34 G N 1.074 109.893 108.800 0.031 0.000 2.498 34 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.245 34 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.245 34 G C -0.557 174.196 174.900 -0.245 0.000 1.204 34 G CA -0.547 44.272 45.100 -0.468 0.000 0.933 34 G HN 0.728 nan 8.290 nan 0.000 0.574 35 N N 2.808 121.354 118.700 -0.257 0.000 2.968 35 N HA 0.147 4.887 4.740 -0.000 0.000 0.271 35 N C 1.279 176.792 175.510 0.005 0.000 1.174 35 N CA 0.611 53.614 53.050 -0.079 0.000 1.096 35 N CB 0.072 38.544 38.487 -0.025 0.000 1.403 35 N HN 0.650 nan 8.380 nan 0.000 0.522 36 N N -0.478 118.236 118.700 0.022 0.000 2.550 36 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 36 N C 1.600 177.135 175.510 0.040 0.000 1.110 36 N CA 0.370 53.454 53.050 0.056 0.000 0.912 36 N CB 0.012 38.547 38.487 0.080 0.000 0.968 36 N HN 0.276 nan 8.380 nan 0.000 0.448 37 G N -0.678 108.137 108.800 0.025 0.000 2.448 37 G HA2 0.155 4.115 3.960 -0.000 0.000 0.218 37 G HA3 0.155 4.115 3.960 -0.000 0.000 0.218 37 G C 0.478 175.386 174.900 0.014 0.000 1.135 37 G CA 0.397 45.508 45.100 0.017 0.000 0.784 37 G HN 0.592 nan 8.290 nan 0.000 0.543 38 A N -0.251 122.585 122.820 0.026 0.000 2.293 38 A HA 0.725 5.045 4.320 -0.000 0.000 0.302 38 A C 0.607 178.208 177.584 0.028 0.000 1.119 38 A CA 0.164 52.217 52.037 0.027 0.000 0.823 38 A CB 0.895 19.925 19.000 0.049 0.000 1.097 38 A HN 0.528 nan 8.150 nan 0.000 0.491 39 G N -0.310 108.487 108.800 -0.005 0.000 2.462 39 G HA2 0.549 4.509 3.960 -0.000 0.000 0.319 39 G HA3 0.549 4.509 3.960 -0.000 0.000 0.319 39 G C -2.808 172.047 174.900 -0.075 0.000 1.171 39 G CA -1.669 43.397 45.100 -0.058 0.000 0.920 39 G HN 0.443 nan 8.290 nan 0.000 0.499 40 P HA 0.103 nan 4.420 nan 0.000 0.254 40 P C 0.424 177.650 177.300 -0.123 0.000 1.467 40 P CA 0.481 63.306 63.100 -0.457 0.000 1.281 40 P CB -0.134 30.943 31.700 -1.038 0.000 1.754 41 T N -1.287 113.302 114.554 0.059 0.000 3.308 41 T HA 0.272 4.622 4.350 -0.000 0.000 0.270 41 T C -0.066 174.600 174.700 -0.057 0.000 0.992 41 T CA -0.488 61.594 62.100 -0.029 0.000 0.931 41 T CB -0.639 68.165 68.868 -0.106 0.000 1.142 41 T HN -0.026 nan 8.240 nan 0.000 0.525 42 Y N 1.124 121.436 120.300 0.020 0.000 2.419 42 Y HA 0.484 5.034 4.550 -0.000 0.000 0.328 42 Y C -1.428 174.552 175.900 0.133 0.000 1.162 42 Y CA -2.427 55.738 58.100 0.109 0.000 1.174 42 Y CB 1.054 39.644 38.460 0.218 0.000 1.228 42 Y HN -0.005 nan 8.280 nan 0.000 0.473 43 P HA 0.013 nan 4.420 nan 0.000 0.215 43 P C -0.533 176.888 177.300 0.202 0.000 1.157 43 P CA 1.054 64.260 63.100 0.177 0.000 0.859 43 P CB 0.327 32.099 31.700 0.120 0.000 0.786 44 A N -0.071 122.887 122.820 0.231 0.000 2.312 44 A HA 0.515 4.835 4.320 -0.000 0.000 0.326 44 A C -0.515 177.191 177.584 0.203 0.000 1.172 44 A CA -0.291 51.852 52.037 0.177 0.000 0.821 44 A CB 0.615 19.682 19.000 0.111 0.000 1.166 44 A HN 0.040 nan 8.150 nan 0.000 0.493 45 Q N 2.455 122.327 119.800 0.121 0.000 2.350 45 Q HA 0.526 4.866 4.340 -0.000 0.000 0.255 45 Q C -1.891 174.074 176.000 -0.057 0.000 0.951 45 Q CA -0.315 55.475 55.803 -0.020 0.000 0.751 45 Q CB 1.582 30.378 28.738 0.097 0.000 1.296 45 Q HN 0.569 nan 8.270 nan 0.000 0.453 46 V N 2.866 122.748 119.914 -0.053 0.000 2.713 46 V HA 0.546 4.666 4.120 -0.000 0.000 0.307 46 V C -0.293 176.036 176.094 0.392 0.000 1.052 46 V CA -0.532 61.864 62.300 0.160 0.000 0.967 46 V CB 1.845 33.785 31.823 0.195 0.000 1.019 46 V HN 0.771 nan 8.190 nan 0.000 0.459 47 E N 2.232 122.580 120.200 0.247 0.000 2.369 47 E HA 0.629 4.979 4.350 -0.000 0.000 0.270 47 E C -1.582 174.664 176.600 -0.589 0.000 0.909 47 E CA -1.029 55.258 56.400 -0.189 0.000 0.775 47 E CB 2.754 32.275 29.700 -0.299 0.000 1.270 47 E HN 0.400 nan 8.360 nan 0.000 0.445 48 L N 1.929 122.616 121.223 -0.893 0.000 2.276 48 L HA 0.343 4.683 4.340 -0.000 0.000 0.286 48 L C -1.445 175.248 176.870 -0.296 0.000 1.024 48 L CA -0.652 53.750 54.840 -0.730 0.000 0.826 48 L CB 1.423 42.899 42.059 -0.972 0.000 1.211 48 L HN 0.378 nan 8.230 nan 0.000 0.422 49 V N 6.005 125.819 119.914 -0.166 0.000 2.370 49 V HA 0.365 4.485 4.120 -0.000 0.000 0.283 49 V C 0.205 176.262 176.094 -0.062 0.000 1.023 49 V CA -0.845 61.416 62.300 -0.066 0.000 0.857 49 V CB 1.597 33.412 31.823 -0.012 0.000 0.985 49 V HN 0.473 nan 8.190 nan 0.000 0.443 50 V N 4.796 124.674 119.914 -0.060 0.000 2.637 50 V HA 0.094 4.214 4.120 -0.000 0.000 0.296 50 V C 1.190 177.265 176.094 -0.032 0.000 1.046 50 V CA 0.300 62.568 62.300 -0.054 0.000 1.066 50 V CB 1.139 32.922 31.823 -0.065 0.000 0.968 50 V HN 0.990 nan 8.190 nan 0.000 0.483 51 E N 3.631 123.814 120.200 -0.028 0.000 2.476 51 E HA 0.205 4.555 4.350 -0.000 0.000 0.196 51 E C -0.299 176.289 176.600 -0.019 0.000 1.029 51 E CA 0.099 56.489 56.400 -0.017 0.000 0.896 51 E CB 0.433 30.125 29.700 -0.014 0.000 1.012 51 E HN 0.570 nan 8.360 nan 0.000 0.475 52 K N 0.801 121.181 120.400 -0.033 0.000 2.542 52 K HA 0.328 4.648 4.320 -0.000 0.000 0.259 52 K C -3.000 173.550 176.600 -0.082 0.000 0.932 52 K CA -2.113 54.147 56.287 -0.044 0.000 0.820 52 K CB 2.353 34.829 32.500 -0.040 0.000 1.345 52 K HN -0.230 nan 8.250 nan 0.000 0.432 53 P HA 0.076 nan 4.420 nan 0.000 0.271 53 P C -0.953 176.236 177.300 -0.185 0.000 1.220 53 P CA -0.426 62.518 63.100 -0.260 0.000 0.768 53 P CB 0.754 32.198 31.700 -0.426 0.000 0.848 54 V N 0.669 120.483 119.914 -0.168 0.000 3.226 54 V HA 0.514 4.634 4.120 -0.000 0.000 0.304 54 V C -1.307 174.738 176.094 -0.082 0.000 1.336 54 V CA -1.005 61.235 62.300 -0.100 0.000 1.066 54 V CB 2.042 33.828 31.823 -0.062 0.000 1.087 54 V HN 0.259 nan 8.190 nan 0.000 0.451 55 Q N 0.990 120.771 119.800 -0.031 0.000 2.322 55 Q HA 0.686 5.026 4.340 -0.000 0.000 0.265 55 Q C -1.370 174.646 176.000 0.027 0.000 0.985 55 Q CA -0.439 55.369 55.803 0.008 0.000 0.849 55 Q CB 2.649 31.423 28.738 0.060 0.000 1.274 55 Q HN 0.717 nan 8.270 nan 0.000 0.449 56 I N 3.348 123.930 120.570 0.019 0.000 2.382 56 I HA 0.315 4.484 4.170 -0.000 0.000 0.285 56 I C 0.127 176.264 176.117 0.033 0.000 1.007 56 I CA -0.663 60.644 61.300 0.013 0.000 1.142 56 I CB 1.040 39.023 38.000 -0.027 0.000 1.289 56 I HN 0.341 nan 8.210 nan 0.000 0.453 57 R N 4.660 125.190 120.500 0.048 0.000 2.679 57 R HA 0.023 4.363 4.340 -0.000 0.000 0.268 57 R C 1.427 177.769 176.300 0.071 0.000 1.044 57 R CA -0.307 55.840 56.100 0.078 0.000 1.105 57 R CB 0.385 30.716 30.300 0.051 0.000 0.989 57 R HN 0.668 nan 8.270 nan 0.000 0.447 58 H N 2.958 121.998 119.070 -0.050 0.000 2.518 58 H HA -0.153 4.403 4.556 -0.000 0.000 0.294 58 H C 0.536 175.833 175.328 -0.051 0.000 1.083 58 H CA 1.649 57.663 56.048 -0.057 0.000 1.264 58 H CB -0.294 29.439 29.762 -0.048 0.000 1.370 58 H HN 0.575 nan 8.280 nan 0.000 0.560 59 N N 1.296 119.705 118.700 -0.486 0.000 2.028 59 N HA -0.104 4.636 4.740 -0.000 0.000 0.194 59 N C 2.269 177.676 175.510 -0.171 0.000 1.050 59 N CA 1.312 54.124 53.050 -0.397 0.000 0.848 59 N CB -0.232 38.093 38.487 -0.270 0.000 1.038 59 N HN 0.445 nan 8.380 nan 0.000 0.423 60 A N 2.053 124.816 122.820 -0.095 0.000 1.902 60 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 60 A C 2.224 179.791 177.584 -0.029 0.000 1.181 60 A CA 1.044 53.056 52.037 -0.042 0.000 0.623 60 A CB -0.564 18.426 19.000 -0.017 0.000 0.818 60 A HN 0.108 nan 8.150 nan 0.000 0.443 61 L N -0.179 121.012 121.223 -0.052 0.000 1.971 61 L HA -0.217 4.123 4.340 -0.000 0.000 0.215 61 L C 2.542 179.393 176.870 -0.031 0.000 1.072 61 L CA 2.530 57.331 54.840 -0.065 0.000 0.758 61 L CB -1.652 40.330 42.059 -0.128 0.000 0.889 61 L HN 0.593 nan 8.230 nan 0.000 0.433 62 E N -0.072 120.084 120.200 -0.074 0.000 2.058 62 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 62 E C 2.144 178.737 176.600 -0.013 0.000 0.997 62 E CA 1.671 58.035 56.400 -0.060 0.000 0.801 62 E CB -0.192 29.458 29.700 -0.083 0.000 0.746 62 E HN 0.368 nan 8.360 nan 0.000 0.450 63 A N 0.497 123.304 122.820 -0.020 0.000 1.933 63 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 63 A C 2.390 179.995 177.584 0.036 0.000 1.175 63 A CA 2.062 54.099 52.037 -0.001 0.000 0.628 63 A CB -0.871 18.120 19.000 -0.016 0.000 0.814 63 A HN 0.397 nan 8.150 nan 0.000 0.444 64 A N -0.686 122.178 122.820 0.074 0.000 1.898 64 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 64 A C 2.281 179.958 177.584 0.155 0.000 1.183 64 A CA 1.352 53.471 52.037 0.137 0.000 0.622 64 A CB -0.464 18.670 19.000 0.224 0.000 0.824 64 A HN 0.458 nan 8.150 nan 0.000 0.444 65 R N -0.022 120.619 120.500 0.235 0.000 2.070 65 R HA -0.098 4.242 4.340 -0.000 0.000 0.233 65 R C 2.055 178.419 176.300 0.108 0.000 1.137 65 R CA 1.904 58.127 56.100 0.205 0.000 0.945 65 R CB -0.638 29.798 30.300 0.227 0.000 0.845 65 R HN 0.308 nan 8.270 nan 0.000 0.430 66 V N 1.453 121.409 119.914 0.070 0.000 2.219 66 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 66 V C 2.586 178.704 176.094 0.040 0.000 1.053 66 V CA 2.217 64.546 62.300 0.047 0.000 1.009 66 V CB -1.094 30.743 31.823 0.024 0.000 0.636 66 V HN 0.576 nan 8.190 nan 0.000 0.445 67 A N -0.391 122.448 122.820 0.032 0.000 2.009 67 A HA -0.287 4.033 4.320 -0.000 0.000 0.222 67 A C 2.304 179.898 177.584 0.017 0.000 1.175 67 A CA 2.911 54.960 52.037 0.020 0.000 0.651 67 A CB -0.781 18.226 19.000 0.011 0.000 0.815 67 A HN 0.706 nan 8.150 nan 0.000 0.459 68 A N -0.843 121.986 122.820 0.015 0.000 1.861 68 A HA -0.082 4.238 4.320 -0.000 0.000 0.212 68 A C 2.074 179.556 177.584 -0.171 0.000 1.199 68 A CA 1.339 53.352 52.037 -0.040 0.000 0.613 68 A CB -0.596 18.434 19.000 0.050 0.000 0.846 68 A HN 0.645 nan 8.150 nan 0.000 0.446 69 N N -0.579 118.061 118.700 -0.099 0.000 2.142 69 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 69 N C 2.041 177.486 175.510 -0.108 0.000 1.023 69 N CA 0.882 53.832 53.050 -0.167 0.000 0.852 69 N CB -0.182 38.359 38.487 0.090 0.000 0.998 69 N HN 0.413 nan 8.380 nan 0.000 0.424 70 R N -0.274 120.212 120.500 -0.024 0.000 2.170 70 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 70 R C 1.745 178.027 176.300 -0.030 0.000 1.145 70 R CA 1.279 57.372 56.100 -0.011 0.000 0.984 70 R CB -0.246 30.065 30.300 0.017 0.000 0.869 70 R HN 0.415 nan 8.270 nan 0.000 0.455 71 Y N -0.561 119.644 120.300 -0.159 0.000 2.448 71 Y HA 0.034 4.584 4.550 -0.000 0.000 0.289 71 Y C 1.536 177.285 175.900 -0.253 0.000 1.114 71 Y CA 0.340 58.331 58.100 -0.181 0.000 1.235 71 Y CB 0.175 38.523 38.460 -0.187 0.000 1.045 71 Y HN -0.189 nan 8.280 nan 0.000 0.554 72 V N 1.407 121.048 119.914 -0.455 0.000 3.546 72 V HA -0.120 4.000 4.120 -0.000 0.000 0.272 72 V C 0.198 176.001 176.094 -0.485 0.000 1.228 72 V CA 1.001 62.907 62.300 -0.658 0.000 1.184 72 V CB -0.768 30.498 31.823 -0.929 0.000 0.886 72 V HN 0.338 nan 8.190 nan 0.000 0.508 73 Q N 0.165 119.736 119.800 -0.382 0.000 2.936 73 Q HA 0.260 4.600 4.340 -0.000 0.000 0.383 73 Q C 0.668 176.484 176.000 -0.307 0.000 1.167 73 Q CA 0.148 55.813 55.803 -0.230 0.000 1.038 73 Q CB 0.084 28.742 28.738 -0.133 0.000 1.409 73 Q HN 0.546 nan 8.270 nan 0.000 0.448 74 N N -2.046 116.410 118.700 -0.406 0.000 2.145 74 N HA 0.148 4.888 4.740 -0.000 0.000 0.219 74 N C 0.360 175.718 175.510 -0.253 0.000 1.266 74 N CA 0.185 52.994 53.050 -0.402 0.000 0.902 74 N CB 0.807 38.876 38.487 -0.698 0.000 1.078 74 N HN 0.003 nan 8.380 nan 0.000 0.513 75 S N -0.945 114.623 115.700 -0.219 0.000 2.559 75 S HA 0.483 4.953 4.470 -0.000 0.000 0.226 75 S C 0.144 174.729 174.600 -0.024 0.000 1.030 75 S CA 0.161 58.302 58.200 -0.098 0.000 0.956 75 S CB 1.000 64.159 63.200 -0.069 0.000 0.900 75 S HN 0.561 nan 8.310 nan 0.000 0.510 76 G N 1.149 109.921 108.800 -0.048 0.000 2.785 76 G HA2 0.123 4.083 3.960 -0.000 0.000 0.686 76 G HA3 0.123 4.083 3.960 -0.000 0.000 0.686 76 G C 0.611 175.528 174.900 0.029 0.000 1.155 76 G CA -0.445 44.647 45.100 -0.014 0.000 0.760 76 G HN 0.479 nan 8.290 nan 0.000 0.624 77 A N 1.058 123.886 122.820 0.013 0.000 1.954 77 A HA 0.179 4.499 4.320 -0.000 0.000 0.222 77 A C 2.406 180.006 177.584 0.027 0.000 1.199 77 A CA 3.330 55.382 52.037 0.025 0.000 0.657 77 A CB -0.362 18.644 19.000 0.010 0.000 0.823 77 A HN 2.614 nan 8.150 nan 0.000 0.463 78 A N -1.622 121.205 122.820 0.012 0.000 2.713 78 A HA 0.694 5.014 4.320 -0.000 0.000 0.296 78 A C 0.788 178.362 177.584 -0.016 0.000 1.255 78 A CA 0.526 52.554 52.037 -0.013 0.000 0.955 78 A CB -0.893 18.100 19.000 -0.012 0.000 1.149 78 A HN 1.119 nan 8.150 nan 0.000 0.538 79 A N 0.423 123.260 122.820 0.028 0.000 2.387 79 A HA 0.239 4.559 4.320 -0.000 0.000 0.251 79 A C 0.565 178.154 177.584 0.007 0.000 1.113 79 A CA -0.145 51.938 52.037 0.076 0.000 0.794 79 A CB -0.006 19.127 19.000 0.221 0.000 1.069 79 A HN 0.586 nan 8.150 nan 0.000 0.506 80 N N 0.360 119.127 118.700 0.110 0.000 2.602 80 N HA 0.452 5.191 4.740 -0.000 0.000 0.238 80 N C -1.538 174.182 175.510 0.350 0.000 1.084 80 N CA -0.075 53.069 53.050 0.156 0.000 0.952 80 N CB 0.087 38.663 38.487 0.149 0.000 1.244 80 N HN 0.597 nan 8.380 nan 0.000 0.512 81 Y N 0.414 120.841 120.300 0.213 0.000 2.732 81 Y HA 0.351 4.901 4.550 -0.000 0.000 0.342 81 Y C -2.207 173.689 175.900 -0.008 0.000 1.203 81 Y CA -1.372 56.720 58.100 -0.014 0.000 1.092 81 Y CB 0.573 38.981 38.460 -0.086 0.000 1.345 81 Y HN 0.167 nan 8.280 nan 0.000 0.458 82 K N 1.923 122.363 120.400 0.066 0.000 2.482 82 K HA 0.696 5.016 4.320 -0.000 0.000 0.251 82 K C -2.355 174.605 176.600 0.601 0.000 0.936 82 K CA -0.628 55.808 56.287 0.249 0.000 0.791 82 K CB 2.952 35.564 32.500 0.186 0.000 1.213 82 K HN 0.559 nan 8.250 nan 0.000 0.428 83 F N 2.597 122.781 119.950 0.390 0.000 2.467 83 F HA 0.486 5.013 4.527 -0.000 0.000 0.336 83 F C -0.752 175.264 175.800 0.359 0.000 1.123 83 F CA -0.926 57.273 58.000 0.332 0.000 0.964 83 F CB 1.645 40.808 39.000 0.272 0.000 1.136 83 F HN 0.505 nan 8.300 nan 0.000 0.447 84 R N 6.196 126.806 120.500 0.185 0.000 2.621 84 R HA 0.556 4.895 4.340 -0.000 0.000 0.292 84 R C -1.277 175.066 176.300 0.071 0.000 0.969 84 R CA -1.016 55.200 56.100 0.194 0.000 0.887 84 R CB 2.885 33.414 30.300 0.381 0.000 1.180 84 R HN 0.733 nan 8.270 nan 0.000 0.450 85 I N 4.395 125.010 120.570 0.076 0.000 2.330 85 I HA 0.202 4.372 4.170 -0.000 0.000 0.286 85 I C 1.104 177.261 176.117 0.067 0.000 1.025 85 I CA -0.661 60.556 61.300 -0.138 0.000 1.197 85 I CB 0.558 38.357 38.000 -0.336 0.000 1.358 85 I HN 0.702 nan 8.210 nan 0.000 0.467 86 R N 5.055 125.571 120.500 0.028 0.000 2.276 86 R HA 0.163 4.503 4.340 -0.000 0.000 0.203 86 R C -0.169 176.248 176.300 0.194 0.000 1.017 86 R CA -0.054 56.141 56.100 0.159 0.000 1.010 86 R CB -0.246 30.132 30.300 0.130 0.000 0.900 86 R HN 0.365 nan 8.270 nan 0.000 0.469 87 K N 1.312 121.745 120.400 0.054 0.000 2.110 87 K HA 0.351 4.671 4.320 -0.000 0.000 0.263 87 K C -0.894 175.753 176.600 0.078 0.000 0.975 87 K CA -0.653 55.703 56.287 0.114 0.000 0.895 87 K CB 0.898 33.384 32.500 -0.022 0.000 1.060 87 K HN -0.124 nan 8.250 nan 0.000 0.448 88 F N 2.354 122.263 119.950 -0.068 0.000 2.540 88 F HA 0.289 4.816 4.527 -0.000 0.000 0.317 88 F C -1.800 173.693 175.800 -0.511 0.000 1.104 88 F CA -2.415 55.382 58.000 -0.339 0.000 0.913 88 F CB 1.889 40.414 39.000 -0.792 0.000 1.170 88 F HN 0.284 nan 8.300 nan 0.000 0.450 89 P HA 0.083 nan 4.420 nan 0.000 0.263 89 P C 0.136 177.316 177.300 -0.200 0.000 1.601 89 P CA 0.473 63.498 63.100 -0.126 0.000 1.161 89 P CB -0.281 31.392 31.700 -0.045 0.000 1.730 90 F N 0.050 120.080 119.950 0.134 0.000 2.446 90 F HA 0.057 4.584 4.527 -0.000 0.000 0.292 90 F C 1.641 177.510 175.800 0.114 0.000 1.096 90 F CA 0.044 58.104 58.000 0.100 0.000 1.438 90 F CB -0.429 38.625 39.000 0.091 0.000 1.107 90 F HN 0.282 nan 8.300 nan 0.000 0.546 91 H N 1.278 120.476 119.070 0.212 0.000 3.017 91 H HA 0.230 4.786 4.556 -0.000 0.000 0.276 91 H C -0.397 175.001 175.328 0.117 0.000 1.062 91 H CA -0.515 55.631 56.048 0.163 0.000 1.486 91 H CB 0.249 30.102 29.762 0.151 0.000 1.507 91 H HN -0.240 nan 8.280 nan 0.000 0.508 92 V N 7.499 127.337 119.914 -0.127 0.000 2.614 92 V HA 0.087 4.207 4.120 -0.000 0.000 0.291 92 V C 0.708 176.796 176.094 -0.011 0.000 1.049 92 V CA -0.188 62.079 62.300 -0.055 0.000 1.038 92 V CB 0.316 32.094 31.823 -0.075 0.000 0.980 92 V HN 0.668 nan 8.190 nan 0.000 0.481 93 I N 3.035 123.581 120.570 -0.039 0.000 2.509 93 I HA 0.773 4.943 4.170 -0.000 0.000 0.293 93 I C -0.146 175.927 176.117 -0.073 0.000 1.020 93 I CA -1.004 60.255 61.300 -0.069 0.000 1.088 93 I CB 1.908 39.778 38.000 -0.217 0.000 1.267 93 I HN 0.598 nan 8.210 nan 0.000 0.430 94 R N 3.275 123.756 120.500 -0.033 0.000 2.893 94 R HA 0.779 5.119 4.340 -0.000 0.000 0.245 94 R C -0.969 175.377 176.300 0.077 0.000 1.192 94 R CA -0.975 55.098 56.100 -0.045 0.000 1.077 94 R CB 1.445 31.606 30.300 -0.232 0.000 1.253 94 R HN 0.774 nan 8.270 nan 0.000 0.505 95 E N 0.639 120.852 120.200 0.022 0.000 2.343 95 E HA 0.081 4.431 4.350 -0.000 0.000 0.286 95 E C -1.580 175.018 176.600 -0.004 0.000 0.915 95 E CA -0.629 55.805 56.400 0.055 0.000 0.784 95 E CB 1.523 31.296 29.700 0.123 0.000 1.251 95 E HN 0.566 nan 8.360 nan 0.000 0.407 96 N N 4.486 123.172 118.700 -0.022 0.000 2.895 96 N HA 0.061 4.801 4.740 -0.000 0.000 0.277 96 N C -0.695 174.817 175.510 0.002 0.000 1.185 96 N CA -0.109 52.930 53.050 -0.017 0.000 1.106 96 N CB 0.187 38.659 38.487 -0.025 0.000 1.422 96 N HN 0.416 nan 8.380 nan 0.000 0.521 110 G N 1.910 110.716 108.800 0.011 0.000 2.574 110 G HA2 0.145 4.105 3.960 -0.000 0.000 0.158 110 G HA3 0.145 4.105 3.960 -0.000 0.000 0.158 110 G C 0.465 175.369 174.900 0.007 0.000 1.494 110 G CA -0.076 45.028 45.100 0.007 0.000 0.742 110 G HN 0.382 nan 8.290 nan 0.000 0.718 111 M N 1.041 120.646 119.600 0.008 0.000 2.306 111 M HA 0.399 4.879 4.480 -0.000 0.000 0.292 111 M C 0.814 177.124 176.300 0.017 0.000 1.018 111 M CA -0.319 54.987 55.300 0.010 0.000 1.007 111 M CB 0.304 32.907 32.600 0.006 0.000 1.510 111 M HN 0.256 nan 8.290 nan 0.000 0.537 112 R N 1.158 121.669 120.500 0.017 0.000 2.438 112 R HA 0.417 4.757 4.340 -0.000 0.000 0.287 112 R C 0.386 176.704 176.300 0.030 0.000 1.077 112 R CA 0.735 56.847 56.100 0.021 0.000 1.034 112 R CB 0.537 30.847 30.300 0.017 0.000 0.993 112 R HN 0.259 nan 8.270 nan 0.000 0.459 113 A N 4.742 127.584 122.820 0.037 0.000 2.261 113 A HA -0.107 4.213 4.320 -0.000 0.000 0.282 113 A C -1.652 175.975 177.584 0.071 0.000 1.403 113 A CA 0.516 52.586 52.037 0.054 0.000 0.753 113 A CB -0.983 18.044 19.000 0.045 0.000 1.125 113 A HN 0.863 nan 8.150 nan 0.000 0.358 114 P HA 0.121 nan 4.420 nan 0.000 0.261 114 P C 0.319 177.668 177.300 0.081 0.000 1.268 114 P CA -0.164 62.973 63.100 0.062 0.000 0.833 114 P CB 0.027 31.747 31.700 0.034 0.000 1.231 115 F N 2.562 122.506 119.950 -0.011 0.000 2.569 115 F HA 0.274 4.801 4.527 -0.000 0.000 0.395 115 F C 1.305 177.101 175.800 -0.006 0.000 1.028 115 F CA 0.194 58.182 58.000 -0.021 0.000 1.158 115 F CB 0.084 39.073 39.000 -0.018 0.000 1.023 115 F HN -0.067 nan 8.300 nan 0.000 0.547 116 G N 5.730 114.322 108.800 -0.346 0.000 2.647 116 G HA2 0.239 4.199 3.960 -0.000 0.000 0.271 116 G HA3 0.239 4.199 3.960 -0.000 0.000 0.271 116 G C -0.938 173.899 174.900 -0.105 0.000 1.300 116 G CA -0.674 44.314 45.100 -0.187 0.000 0.997 116 G HN 0.810 nan 8.290 nan 0.000 0.533 117 K N -0.553 119.831 120.400 -0.027 0.000 2.259 117 K HA 0.521 4.841 4.320 -0.000 0.000 0.249 117 K C -3.065 173.549 176.600 0.024 0.000 0.942 117 K CA -1.949 54.361 56.287 0.038 0.000 0.816 117 K CB 2.341 34.873 32.500 0.053 0.000 1.155 117 K HN 0.061 nan 8.250 nan 0.000 0.428 118 P HA -0.131 nan 4.420 nan 0.000 0.261 118 P C 0.305 177.608 177.300 0.005 0.000 1.183 118 P CA -0.177 62.946 63.100 0.038 0.000 0.761 118 P CB 0.665 32.398 31.700 0.055 0.000 0.785 119 V N 1.190 121.087 119.914 -0.030 0.000 3.497 119 V HA 0.636 4.756 4.120 -0.000 0.000 0.272 119 V C 0.591 176.643 176.094 -0.070 0.000 1.474 119 V CA 0.904 63.182 62.300 -0.037 0.000 1.025 119 V CB 0.161 31.966 31.823 -0.030 0.000 0.820 119 V HN 0.636 nan 8.190 nan 0.000 0.437 120 G N 0.432 109.159 108.800 -0.122 0.000 2.348 120 G HA2 0.552 4.512 3.960 -0.000 0.000 0.296 120 G HA3 0.552 4.512 3.960 -0.000 0.000 0.296 120 G C -0.744 174.036 174.900 -0.200 0.000 1.258 120 G CA 0.396 45.399 45.100 -0.162 0.000 0.868 120 G HN 0.964 nan 8.290 nan 0.000 0.488 121 T N -2.869 111.543 114.554 -0.237 0.000 2.864 121 T HA 0.969 5.319 4.350 -0.000 0.000 0.299 121 T C -0.378 174.315 174.700 -0.013 0.000 1.166 121 T CA 0.258 62.276 62.100 -0.137 0.000 1.007 121 T CB 1.693 70.448 68.868 -0.189 0.000 1.219 121 T HN 2.372 nan 8.240 nan 0.000 0.506 122 A N 0.305 123.160 122.820 0.057 0.000 2.593 122 A HA 0.982 5.302 4.320 -0.000 0.000 0.290 122 A C -0.968 176.679 177.584 0.106 0.000 1.126 122 A CA -0.738 51.355 52.037 0.092 0.000 0.695 122 A CB 1.158 20.226 19.000 0.113 0.000 1.290 122 A HN 1.802 nan 8.150 nan 0.000 0.414 123 A N 0.575 123.437 122.820 0.070 0.000 2.331 123 A HA 0.707 5.027 4.320 -0.000 0.000 0.320 123 A C -0.251 177.364 177.584 0.051 0.000 1.138 123 A CA -0.596 51.484 52.037 0.072 0.000 0.790 123 A CB 0.625 19.638 19.000 0.022 0.000 1.206 123 A HN 0.684 nan 8.150 nan 0.000 0.470 124 R N 1.737 122.279 120.500 0.069 0.000 2.210 124 R HA 0.442 4.782 4.340 -0.000 0.000 0.338 124 R C -1.090 175.221 176.300 0.019 0.000 1.062 124 R CA -0.162 55.940 56.100 0.003 0.000 0.902 124 R CB 0.994 31.285 30.300 -0.014 0.000 1.050 124 R HN 0.469 nan 8.270 nan 0.000 0.461 125 V N 3.765 123.650 119.914 -0.050 0.000 2.459 125 V HA 0.194 4.314 4.120 -0.000 0.000 0.295 125 V C -0.307 175.717 176.094 -0.116 0.000 1.029 125 V CA -0.915 61.363 62.300 -0.038 0.000 0.874 125 V CB 1.515 33.299 31.823 -0.065 0.000 0.985 125 V HN 0.700 nan 8.190 nan 0.000 0.438 126 H N 2.055 121.102 119.070 -0.039 0.000 2.502 126 H HA 0.518 5.074 4.556 -0.000 0.000 0.327 126 H C 0.886 176.194 175.328 -0.034 0.000 1.099 126 H CA 0.732 56.760 56.048 -0.034 0.000 1.323 126 H CB 1.356 31.100 29.762 -0.030 0.000 1.450 126 H HN 0.912 nan 8.280 nan 0.000 0.502 127 G N 1.509 110.317 108.800 0.013 0.000 2.187 127 G HA2 0.229 4.189 3.960 -0.000 0.000 0.239 127 G HA3 0.229 4.189 3.960 -0.000 0.000 0.239 127 G C 0.755 175.678 174.900 0.038 0.000 1.200 127 G CA 0.426 45.533 45.100 0.011 0.000 0.888 127 G HN 1.084 nan 8.290 nan 0.000 0.482 128 A N 1.824 124.655 122.820 0.019 0.000 3.614 128 A HA -0.190 4.130 4.320 -0.000 0.000 0.246 128 A C 0.900 178.502 177.584 0.030 0.000 1.044 128 A CA 0.872 52.926 52.037 0.028 0.000 1.548 128 A CB -2.181 16.840 19.000 0.036 0.000 0.974 128 A HN 0.783 nan 8.150 nan 0.000 0.844 129 N N 1.019 119.721 118.700 0.003 0.000 2.467 129 N HA 0.407 5.147 4.740 -0.000 0.000 0.262 129 N C -0.189 175.293 175.510 -0.047 0.000 1.234 129 N CA 0.143 53.154 53.050 -0.066 0.000 0.952 129 N CB 0.137 38.577 38.487 -0.078 0.000 1.158 129 N HN 0.723 nan 8.380 nan 0.000 0.463 130 H N 0.625 119.660 119.070 -0.059 0.000 2.541 130 H HA 0.196 4.752 4.556 -0.000 0.000 0.316 130 H C 0.715 175.952 175.328 -0.153 0.000 1.043 130 H CA -0.523 55.456 56.048 -0.115 0.000 1.232 130 H CB 1.429 31.127 29.762 -0.106 0.000 1.406 130 H HN 0.608 nan 8.280 nan 0.000 0.469 131 I N 2.190 122.672 120.570 -0.146 0.000 2.406 131 I HA 0.060 4.230 4.170 -0.000 0.000 0.249 131 I C -0.407 175.415 176.117 -0.491 0.000 1.122 131 I CA 0.624 61.720 61.300 -0.340 0.000 1.431 131 I CB 0.318 38.057 38.000 -0.436 0.000 1.087 131 I HN 0.272 nan 8.210 nan 0.000 0.424 132 F N 1.252 121.029 119.950 -0.288 0.000 2.532 132 F HA 0.524 5.051 4.527 -0.000 0.000 0.321 132 F C -0.340 175.283 175.800 -0.296 0.000 1.089 132 F CA -0.959 56.819 58.000 -0.371 0.000 0.926 132 F CB 1.934 40.607 39.000 -0.545 0.000 1.168 132 F HN -0.282 nan 8.300 nan 0.000 0.459 133 I N 2.677 123.302 120.570 0.091 0.000 2.512 133 I HA 0.489 4.659 4.170 -0.000 0.000 0.287 133 I C -0.566 175.521 176.117 -0.050 0.000 1.069 133 I CA -0.610 60.648 61.300 -0.070 0.000 1.056 133 I CB 1.256 39.027 38.000 -0.381 0.000 1.229 133 I HN 0.619 nan 8.210 nan 0.000 0.429 134 A N 6.683 129.552 122.820 0.082 0.000 2.330 134 A HA 0.876 5.196 4.320 -0.000 0.000 0.329 134 A C -1.671 175.651 177.584 -0.436 0.000 1.135 134 A CA -0.521 51.537 52.037 0.035 0.000 0.817 134 A CB 1.612 20.539 19.000 -0.122 0.000 1.269 134 A HN 0.673 nan 8.150 nan 0.000 0.469 135 W N 1.723 122.997 121.300 -0.044 0.000 2.587 135 W HA 0.546 5.206 4.660 -0.000 0.000 0.324 135 W C -0.997 175.236 176.519 -0.477 0.000 1.008 135 W CA -0.498 56.677 57.345 -0.283 0.000 1.265 135 W CB 1.702 30.887 29.460 -0.458 0.000 1.328 135 W HN 0.596 nan 8.180 nan 0.000 0.432 136 V N 4.622 124.553 119.914 0.029 0.000 3.130 136 V HA 0.494 4.614 4.120 -0.000 0.000 0.310 136 V C -0.391 175.899 176.094 0.326 0.000 1.158 136 V CA -0.892 61.502 62.300 0.156 0.000 1.029 136 V CB 2.374 34.199 31.823 0.004 0.000 1.057 136 V HN 0.413 nan 8.190 nan 0.000 0.436 137 N N 3.429 122.316 118.700 0.312 0.000 2.508 137 N HA 0.382 5.122 4.740 -0.000 0.000 0.285 137 N C -2.656 172.921 175.510 0.113 0.000 1.144 137 N CA -1.441 51.733 53.050 0.205 0.000 0.978 137 N CB 1.031 39.607 38.487 0.149 0.000 1.180 137 N HN 0.412 nan 8.380 nan 0.000 0.484 138 P HA -0.110 nan 4.420 nan 0.000 0.116 138 P C -0.552 176.763 177.300 0.026 0.000 0.836 138 P CA 1.155 64.283 63.100 0.046 0.000 1.148 138 P CB -0.416 31.307 31.700 0.038 0.000 1.585 139 D N 0.467 120.875 120.400 0.014 0.000 3.453 139 D HA 0.154 4.794 4.640 -0.000 0.000 0.312 139 D C -2.536 173.729 176.300 -0.058 0.000 1.349 139 D CA -1.353 52.638 54.000 -0.014 0.000 0.739 139 D CB -0.077 40.723 40.800 0.000 0.000 1.312 139 D HN 0.008 nan 8.370 nan 0.000 0.628 140 P HA 0.173 nan 4.420 nan 0.000 0.252 140 P C 0.269 177.497 177.300 -0.119 0.000 1.635 140 P CA 0.054 63.090 63.100 -0.108 0.000 1.206 140 P CB 0.105 31.763 31.700 -0.070 0.000 1.911 141 N N 0.402 119.007 118.700 -0.158 0.000 2.392 141 N HA -0.052 4.688 4.740 -0.000 0.000 0.177 141 N C 1.679 177.083 175.510 -0.177 0.000 1.066 141 N CA 0.366 53.349 53.050 -0.112 0.000 0.895 141 N CB 0.095 38.481 38.487 -0.168 0.000 0.988 141 N HN 0.163 nan 8.380 nan 0.000 0.457 142 V N 1.108 120.801 119.914 -0.368 0.000 2.594 142 V HA -0.157 3.963 4.120 -0.000 0.000 0.253 142 V C 1.834 177.546 176.094 -0.637 0.000 1.069 142 V CA 1.736 63.633 62.300 -0.670 0.000 1.082 142 V CB -0.235 31.105 31.823 -0.806 0.000 0.680 142 V HN 0.169 nan 8.190 nan 0.000 0.469 143 E N -0.410 119.598 120.200 -0.319 0.000 2.150 143 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 143 E C 2.102 178.654 176.600 -0.081 0.000 0.985 143 E CA 1.368 57.696 56.400 -0.121 0.000 0.814 143 E CB 0.039 29.710 29.700 -0.048 0.000 0.752 143 E HN 0.749 nan 8.360 nan 0.000 0.466 144 E N 0.124 120.246 120.200 -0.130 0.000 2.170 144 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 144 E C 1.645 178.071 176.600 -0.289 0.000 0.981 144 E CA 0.958 57.252 56.400 -0.176 0.000 0.830 144 E CB -0.072 29.538 29.700 -0.149 0.000 0.775 144 E HN 0.214 nan 8.360 nan 0.000 0.470 145 A N -0.095 122.580 122.820 -0.240 0.000 2.070 145 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 145 A C 1.489 179.021 177.584 -0.085 0.000 1.159 145 A CA 1.147 53.046 52.037 -0.229 0.000 0.656 145 A CB -0.736 17.996 19.000 -0.448 0.000 0.800 145 A HN 0.413 nan 8.150 nan 0.000 0.453 146 W N -0.684 120.535 121.300 -0.135 0.000 2.762 146 W HA 0.219 4.879 4.660 -0.000 0.000 0.265 146 W C 2.167 178.638 176.519 -0.080 0.000 1.263 146 W CA 0.000 57.294 57.345 -0.085 0.000 1.411 146 W CB -0.466 28.974 29.460 -0.032 0.000 1.065 146 W HN 0.337 nan 8.180 nan 0.000 0.609 147 R N 1.050 121.614 120.500 0.107 0.000 2.193 147 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 147 R C 1.819 178.112 176.300 -0.012 0.000 1.110 147 R CA 1.021 57.136 56.100 0.024 0.000 0.988 147 R CB 0.032 30.308 30.300 -0.039 0.000 0.871 147 R HN 0.141 nan 8.270 nan 0.000 0.458 148 R N -1.026 119.451 120.500 -0.039 0.000 2.189 148 R HA 0.115 4.455 4.340 -0.000 0.000 0.203 148 R C 2.090 178.395 176.300 0.010 0.000 1.012 148 R CA 0.757 56.822 56.100 -0.058 0.000 1.015 148 R CB 0.108 30.318 30.300 -0.150 0.000 0.938 148 R HN 0.118 nan 8.270 nan 0.000 0.472 149 A N 2.371 125.237 122.820 0.075 0.000 1.898 149 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 149 A C 1.902 179.542 177.584 0.092 0.000 1.183 149 A CA 1.055 53.150 52.037 0.096 0.000 0.622 149 A CB -0.185 18.882 19.000 0.111 0.000 0.824 149 A HN 0.171 nan 8.150 nan 0.000 0.444 150 K N -1.043 119.397 120.400 0.066 0.000 2.551 150 K HA 0.060 4.380 4.320 -0.000 0.000 0.192 150 K C 1.183 177.796 176.600 0.022 0.000 1.027 150 K CA 0.804 57.112 56.287 0.036 0.000 1.059 150 K CB -0.158 32.348 32.500 0.011 0.000 0.831 150 K HN 0.314 nan 8.250 nan 0.000 0.508 151 M N 1.239 120.852 119.600 0.022 0.000 2.476 151 M HA 0.089 4.569 4.480 -0.000 0.000 0.262 151 M C 0.748 177.053 176.300 0.008 0.000 1.111 151 M CA 1.235 56.538 55.300 0.006 0.000 1.127 151 M CB 0.383 32.980 32.600 -0.006 0.000 1.376 151 M HN 0.014 nan 8.290 nan 0.000 0.465 152 K N -0.108 120.305 120.400 0.021 0.000 2.455 152 K HA 0.300 4.620 4.320 -0.000 0.000 0.206 152 K C -0.693 175.919 176.600 0.020 0.000 1.027 152 K CA -0.137 56.162 56.287 0.019 0.000 1.113 152 K CB 0.712 33.225 32.500 0.022 0.000 0.850 152 K HN 0.198 nan 8.250 nan 0.000 0.503 153 V N -3.408 116.518 119.914 0.019 0.000 2.823 153 V HA 0.293 4.413 4.120 -0.000 0.000 0.312 153 V C 1.222 177.316 176.094 -0.000 0.000 1.072 153 V CA -0.892 61.413 62.300 0.009 0.000 0.937 153 V CB 1.621 33.448 31.823 0.007 0.000 1.013 153 V HN -0.034 nan 8.190 nan 0.000 0.430 154 T N 2.035 116.587 114.554 -0.003 0.000 2.624 154 T HA -0.047 4.303 4.350 -0.000 0.000 0.268 154 T C -0.769 173.923 174.700 -0.013 0.000 1.041 154 T CA 2.375 64.471 62.100 -0.006 0.000 1.159 154 T CB -1.377 67.487 68.868 -0.005 0.000 0.863 154 T HN 0.873 nan 8.240 nan 0.000 0.434 155 P HA 0.190 nan 4.420 nan 0.000 0.273 155 P C -0.544 176.744 177.300 -0.019 0.000 1.250 155 P CA 0.153 63.239 63.100 -0.023 0.000 0.793 155 P CB 0.376 32.056 31.700 -0.034 0.000 1.011 156 T N 0.946 115.489 114.554 -0.018 0.000 2.909 156 T HA 0.533 4.883 4.350 -0.000 0.000 0.289 156 T C 0.444 175.133 174.700 -0.019 0.000 1.005 156 T CA -0.127 61.964 62.100 -0.015 0.000 1.084 156 T CB 0.188 69.049 68.868 -0.012 0.000 0.975 156 T HN 0.237 nan 8.240 nan 0.000 0.509 157 I N 2.066 122.626 120.570 -0.018 0.000 3.042 157 I HA 0.431 4.601 4.170 -0.000 0.000 0.310 157 I C -0.367 175.737 176.117 -0.021 0.000 1.117 157 I CA -1.153 60.130 61.300 -0.028 0.000 1.003 157 I CB 2.289 40.263 38.000 -0.044 0.000 1.228 157 I HN 0.416 nan 8.210 nan 0.000 0.443 158 N N 3.692 122.374 118.700 -0.030 0.000 2.392 158 N HA 0.457 5.197 4.740 -0.000 0.000 0.283 158 N C -1.245 174.249 175.510 -0.026 0.000 1.003 158 N CA -0.373 52.667 53.050 -0.016 0.000 0.892 158 N CB 1.561 40.041 38.487 -0.011 0.000 1.193 158 N HN 0.475 nan 8.380 nan 0.000 0.487 159 I N 2.587 123.167 120.570 0.017 0.000 2.282 159 I HA 0.093 4.263 4.170 -0.000 0.000 0.290 159 I C 0.100 176.260 176.117 0.072 0.000 1.090 159 I CA -0.424 60.917 61.300 0.069 0.000 1.231 159 I CB 0.477 38.571 38.000 0.158 0.000 1.434 159 I HN 0.322 nan 8.210 nan 0.000 0.487 160 D N 5.113 125.538 120.400 0.042 0.000 2.193 160 D HA 0.178 4.818 4.640 -0.000 0.000 0.244 160 D C -0.620 175.717 176.300 0.062 0.000 1.064 160 D CA -0.039 53.982 54.000 0.036 0.000 0.845 160 D CB 1.943 42.741 40.800 -0.004 0.000 1.148 160 D HN 0.298 nan 8.370 nan 0.000 0.464 161 S N 2.349 118.083 115.700 0.056 0.000 2.462 161 S HA 0.467 4.937 4.470 -0.000 0.000 0.294 161 S C 0.417 175.039 174.600 0.035 0.000 1.144 161 S CA -0.429 57.804 58.200 0.054 0.000 1.088 161 S CB 1.131 64.361 63.200 0.051 0.000 1.009 161 S HN 0.446 nan 8.310 nan 0.000 0.484 162 S N 4.474 120.194 115.700 0.033 0.000 2.910 162 S HA 0.357 4.827 4.470 -0.000 0.000 0.167 162 S C -2.368 172.271 174.600 0.065 0.000 0.681 162 S CA -0.250 57.973 58.200 0.039 0.000 0.828 162 S CB -1.069 62.147 63.200 0.026 0.000 0.739 162 S HN 0.581 nan 8.310 nan 0.000 0.611 163 P HA 0.551 nan 4.420 nan 0.000 0.273 163 P C -1.444 175.913 177.300 0.095 0.000 1.319 163 P CA 0.412 63.575 63.100 0.105 0.000 0.885 163 P CB 0.634 32.423 31.700 0.150 0.000 1.015 164 A N 3.186 126.049 122.820 0.072 0.000 2.001 164 A HA 0.436 4.756 4.320 -0.000 0.000 0.259 164 A C 0.745 178.358 177.584 0.047 0.000 1.410 164 A CA -0.298 51.777 52.037 0.062 0.000 1.208 164 A CB -0.460 18.576 19.000 0.059 0.000 1.163 164 A HN 0.435 nan 8.150 nan 0.000 0.651 165 G N 0.326 109.153 108.800 0.044 0.000 3.440 165 G HA2 0.217 4.177 3.960 -0.000 0.000 0.263 165 G HA3 0.217 4.177 3.960 -0.000 0.000 0.263 165 G C 0.112 175.031 174.900 0.031 0.000 1.236 165 G CA -0.065 45.056 45.100 0.035 0.000 0.927 165 G HN 0.689 nan 8.290 nan 0.000 0.530 166 N N 1.067 119.787 118.700 0.033 0.000 3.301 166 N HA 0.479 5.219 4.740 -0.000 0.000 0.289 166 N C 0.354 175.878 175.510 0.024 0.000 1.343 166 N CA -0.450 52.617 53.050 0.028 0.000 1.136 166 N CB 1.124 39.630 38.487 0.032 0.000 1.402 166 N HN 0.264 nan 8.380 nan 0.000 0.516 167 A N 0.000 122.833 122.820 0.021 0.000 2.254 167 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 167 A CA 0.000 52.047 52.037 0.017 0.000 0.836 167 A CB 0.000 19.011 19.000 0.018 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486