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 1cmx_1_A DATA FIRST_RESID 6 DATA SEQUENCE RAVVPIESNP EVFTNFAHKL GLKNEWAYFD IYSLTEPELL AFLPRPVKAI DATA SEQUENCE VLLFPINXXX XXXXXXXXXX XXDVIWFKQS VKNACGLYAI LHSLSNNQSL DATA SEQUENCE LEPGSDLDNF LKSQSDTSSS KNRFDDVTTD QFVLNVIKEN VQTFSTGQSE DATA SEQUENCE APEATADTNL HYITYVEENG GIFELDGRNL SGPLYLGKSD PTATDLIEQE DATA SEQUENCE LVRVRVASYM ENANEEDVLN FAMLGLGPN 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.253 176.300 -0.079 0.000 0.893 6 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 6 R CB 0.000 30.272 30.300 -0.047 0.000 0.687 7 A N 0.837 123.595 122.820 -0.102 0.000 2.398 7 A HA 0.749 5.069 4.320 -0.000 0.000 0.301 7 A C -0.905 176.580 177.584 -0.165 0.000 1.041 7 A CA -0.484 51.489 52.037 -0.107 0.000 0.711 7 A CB 1.838 20.792 19.000 -0.077 0.000 1.240 7 A HN -0.051 nan 8.150 nan 0.000 0.420 8 V N 1.711 121.506 119.914 -0.197 0.000 3.019 8 V HA 0.446 4.566 4.120 -0.000 0.000 0.317 8 V C 0.019 176.015 176.094 -0.164 0.000 1.094 8 V CA -0.647 61.457 62.300 -0.327 0.000 1.000 8 V CB 2.165 33.638 31.823 -0.583 0.000 1.060 8 V HN 0.713 nan 8.190 nan 0.000 0.443 9 V N 5.598 125.438 119.914 -0.122 0.000 2.508 9 V HA 0.201 4.320 4.120 -0.000 0.000 0.281 9 V C -1.965 174.218 176.094 0.149 0.000 1.041 9 V CA -1.267 61.054 62.300 0.035 0.000 1.016 9 V CB 1.285 33.158 31.823 0.084 0.000 0.984 9 V HN 0.763 nan 8.190 nan 0.000 0.478 10 P HA 0.116 nan 4.420 nan 0.000 0.267 10 P C -0.169 177.262 177.300 0.219 0.000 1.209 10 P CA 0.133 63.337 63.100 0.174 0.000 0.763 10 P CB 0.523 32.294 31.700 0.118 0.000 0.816 11 I N 2.091 122.813 120.570 0.253 0.000 2.754 11 I HA 0.040 4.210 4.170 -0.000 0.000 0.285 11 I C 1.403 177.704 176.117 0.305 0.000 1.166 11 I CA 0.034 61.446 61.300 0.187 0.000 1.417 11 I CB 0.223 38.181 38.000 -0.069 0.000 1.382 11 I HN 0.401 nan 8.210 nan 0.000 0.588 12 E N 4.022 124.370 120.200 0.246 0.000 2.301 12 E HA 0.114 4.464 4.350 -0.000 0.000 0.275 12 E C -0.082 176.759 176.600 0.402 0.000 1.030 12 E CA -0.622 55.941 56.400 0.271 0.000 0.852 12 E CB 0.928 30.723 29.700 0.158 0.000 1.060 12 E HN 0.639 nan 8.360 nan 0.000 0.401 13 S N 4.394 120.305 115.700 0.352 0.000 4.120 13 S HA 0.092 4.562 4.470 -0.000 0.000 0.215 13 S C -0.183 174.504 174.600 0.145 0.000 1.347 13 S CA -0.707 57.651 58.200 0.264 0.000 0.889 13 S CB -0.344 62.965 63.200 0.181 0.000 1.585 13 S HN 0.434 nan 8.310 nan 0.000 0.447 14 N N 2.514 121.334 118.700 0.200 0.000 2.399 14 N HA 0.386 5.126 4.740 -0.000 0.000 0.280 14 N C -2.269 173.327 175.510 0.142 0.000 1.008 14 N CA -2.133 51.001 53.050 0.140 0.000 0.894 14 N CB 2.223 40.786 38.487 0.126 0.000 1.273 14 N HN 0.074 nan 8.380 nan 0.000 0.486 15 P HA -0.157 nan 4.420 nan 0.000 0.216 15 P C 1.037 178.372 177.300 0.058 0.000 1.150 15 P CA 1.038 64.176 63.100 0.063 0.000 0.843 15 P CB 0.536 32.266 31.700 0.049 0.000 0.787 16 E N -0.194 120.030 120.200 0.041 0.000 2.047 16 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 16 E C 1.945 178.533 176.600 -0.020 0.000 0.987 16 E CA 1.108 57.512 56.400 0.006 0.000 0.799 16 E CB -0.480 29.221 29.700 0.001 0.000 0.752 16 E HN -0.005 nan 8.360 nan 0.000 0.449 17 V N 0.833 120.743 119.914 -0.006 0.000 2.295 17 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 17 V C 2.276 178.298 176.094 -0.120 0.000 1.049 17 V CA 1.777 64.016 62.300 -0.102 0.000 1.024 17 V CB -0.690 31.102 31.823 -0.051 0.000 0.648 17 V HN 0.187 nan 8.190 nan 0.000 0.447 18 F N 0.732 120.589 119.950 -0.153 0.000 2.102 18 F HA -0.193 4.334 4.527 0.000 0.000 0.298 18 F C 2.655 178.353 175.800 -0.170 0.000 1.105 18 F CA 2.161 59.988 58.000 -0.289 0.000 1.239 18 F CB -1.109 37.474 39.000 -0.696 0.000 0.991 18 F HN 0.068 nan 8.300 nan 0.000 0.474 19 T N -0.610 113.989 114.554 0.075 0.000 2.788 19 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 19 T C 1.710 176.315 174.700 -0.158 0.000 1.044 19 T CA 1.624 63.711 62.100 -0.023 0.000 1.139 19 T CB -0.479 68.351 68.868 -0.065 0.000 0.867 19 T HN 0.195 nan 8.240 nan 0.000 0.454 20 N N 0.184 118.810 118.700 -0.123 0.000 2.013 20 N HA -0.021 4.719 4.740 -0.000 0.000 0.195 20 N C 1.513 176.918 175.510 -0.175 0.000 1.051 20 N CA 1.432 54.385 53.050 -0.161 0.000 0.851 20 N CB -0.338 37.964 38.487 -0.309 0.000 1.044 20 N HN 0.328 nan 8.380 nan 0.000 0.422 21 F N 0.780 120.572 119.950 -0.263 0.000 2.065 21 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 21 F C 2.431 178.102 175.800 -0.215 0.000 1.112 21 F CA 1.242 59.052 58.000 -0.318 0.000 1.212 21 F CB -0.495 38.199 39.000 -0.509 0.000 0.975 21 F HN 0.138 nan 8.300 nan 0.000 0.476 22 A N -0.525 122.325 122.820 0.049 0.000 1.873 22 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 22 A C 1.811 179.427 177.584 0.053 0.000 1.193 22 A CA 2.281 54.342 52.037 0.039 0.000 0.629 22 A CB -1.512 17.558 19.000 0.117 0.000 0.826 22 A HN 0.575 nan 8.150 nan 0.000 0.447 23 H N -1.298 117.813 119.070 0.068 0.000 2.387 23 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 23 H C 2.158 177.498 175.328 0.020 0.000 1.090 23 H CA 1.450 57.525 56.048 0.044 0.000 1.332 23 H CB 0.068 29.849 29.762 0.031 0.000 1.386 23 H HN 0.467 nan 8.280 nan 0.000 0.516 24 K N 0.628 121.096 120.400 0.112 0.000 2.217 24 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 24 K C 1.742 178.372 176.600 0.049 0.000 1.051 24 K CA 0.430 56.748 56.287 0.051 0.000 0.952 24 K CB 0.176 32.670 32.500 -0.010 0.000 0.736 24 K HN 0.247 nan 8.250 nan 0.000 0.453 25 L N -1.374 119.881 121.223 0.053 0.000 2.240 25 L HA 0.009 4.349 4.340 -0.000 0.000 0.211 25 L C 1.411 178.333 176.870 0.087 0.000 1.106 25 L CA 1.127 55.996 54.840 0.049 0.000 0.793 25 L CB 0.262 42.327 42.059 0.010 0.000 0.927 25 L HN 0.516 nan 8.230 nan 0.000 0.446 26 G N -0.875 107.986 108.800 0.101 0.000 2.870 26 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 26 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 26 G C -0.196 174.779 174.900 0.125 0.000 0.973 26 G CA -0.409 44.753 45.100 0.103 0.000 0.807 26 G HN 0.032 nan 8.290 nan 0.000 0.573 27 L N 2.483 123.802 121.223 0.160 0.000 2.540 27 L HA 0.474 4.814 4.340 -0.000 0.000 0.276 27 L C 0.853 177.915 176.870 0.321 0.000 1.212 27 L CA 0.016 54.970 54.840 0.189 0.000 0.893 27 L CB 0.156 42.306 42.059 0.152 0.000 1.138 27 L HN 0.184 nan 8.230 nan 0.000 0.491 28 K N 4.138 124.675 120.400 0.228 0.000 2.440 28 K HA -0.013 4.307 4.320 -0.000 0.000 0.270 28 K C 1.099 177.880 176.600 0.302 0.000 0.980 28 K CA 0.097 56.521 56.287 0.227 0.000 0.953 28 K CB 0.292 32.942 32.500 0.251 0.000 0.925 28 K HN 0.708 nan 8.250 nan 0.000 0.497 29 N N 1.894 120.633 118.700 0.064 0.000 2.381 29 N HA -0.148 4.592 4.740 -0.000 0.000 0.182 29 N C 0.541 176.139 175.510 0.147 0.000 1.025 29 N CA 0.963 53.955 53.050 -0.097 0.000 0.888 29 N CB 0.221 38.608 38.487 -0.168 0.000 0.965 29 N HN 0.521 nan 8.380 nan 0.000 0.438 30 E N -0.663 119.667 120.200 0.217 0.000 2.478 30 E HA -0.099 4.251 4.350 -0.000 0.000 0.198 30 E C -0.367 176.211 176.600 -0.036 0.000 1.046 30 E CA 0.524 56.982 56.400 0.096 0.000 0.870 30 E CB 0.162 29.908 29.700 0.077 0.000 0.818 30 E HN 0.290 nan 8.360 nan 0.000 0.527 31 W N -0.110 121.296 121.300 0.177 0.000 2.799 31 W HA 0.606 5.266 4.660 0.000 0.000 0.349 31 W C -0.281 176.292 176.519 0.091 0.000 1.100 31 W CA -0.531 56.898 57.345 0.141 0.000 1.174 31 W CB 1.403 30.910 29.460 0.079 0.000 1.427 31 W HN -0.249 nan 8.180 nan 0.000 0.547 32 A N 0.595 123.527 122.820 0.186 0.000 2.586 32 A HA 0.729 5.049 4.320 -0.000 0.000 0.290 32 A C -2.361 174.973 177.584 -0.416 0.000 1.086 32 A CA -0.852 51.076 52.037 -0.183 0.000 0.665 32 A CB 0.636 19.419 19.000 -0.362 0.000 1.279 32 A HN 0.512 nan 8.150 nan 0.000 0.423 33 Y N -0.484 119.587 120.300 -0.381 0.000 2.320 33 Y HA 0.663 5.213 4.550 -0.000 0.000 0.324 33 Y C -0.341 175.210 175.900 -0.581 0.000 1.190 33 Y CA 0.573 58.522 58.100 -0.252 0.000 1.215 33 Y CB 1.220 39.637 38.460 -0.072 0.000 1.221 33 Y HN 0.528 nan 8.280 nan 0.000 0.486 34 F N 0.055 120.141 119.950 0.226 0.000 2.613 34 F HA 0.279 4.806 4.527 -0.000 0.000 0.314 34 F C -0.439 175.455 175.800 0.157 0.000 1.075 34 F CA -1.442 56.658 58.000 0.166 0.000 0.945 34 F CB 1.094 40.173 39.000 0.133 0.000 1.310 34 F HN 0.316 nan 8.300 nan 0.000 0.467 35 D N 1.920 122.541 120.400 0.368 0.000 2.425 35 D HA 0.285 4.925 4.640 -0.000 0.000 0.247 35 D C -0.357 176.132 176.300 0.315 0.000 1.147 35 D CA 0.641 54.824 54.000 0.305 0.000 0.879 35 D CB 1.055 42.046 40.800 0.317 0.000 1.179 35 D HN 0.307 nan 8.370 nan 0.000 0.456 36 I N 3.644 124.356 120.570 0.237 0.000 2.390 36 I HA 0.077 4.247 4.170 -0.000 0.000 0.283 36 I C 0.300 176.503 176.117 0.143 0.000 1.016 36 I CA -0.654 60.712 61.300 0.110 0.000 1.151 36 I CB 0.810 38.864 38.000 0.091 0.000 1.293 36 I HN 0.424 nan 8.210 nan 0.000 0.458 37 Y N 2.510 122.864 120.300 0.090 0.000 2.481 37 Y HA 0.430 4.980 4.550 -0.000 0.000 0.258 37 Y C 0.705 176.643 175.900 0.063 0.000 1.103 37 Y CA -0.390 57.755 58.100 0.075 0.000 1.287 37 Y CB 0.326 38.823 38.460 0.062 0.000 1.108 37 Y HN 0.321 nan 8.280 nan 0.000 0.529 38 S N 1.461 117.029 115.700 -0.221 0.000 2.733 38 S HA 0.437 4.907 4.470 -0.000 0.000 0.294 38 S C -1.502 173.035 174.600 -0.104 0.000 1.149 38 S CA -0.621 57.519 58.200 -0.100 0.000 1.034 38 S CB 1.232 64.396 63.200 -0.061 0.000 1.015 38 S HN 0.301 nan 8.310 nan 0.000 0.486 39 L N 4.986 126.184 121.223 -0.043 0.000 2.719 39 L HA 0.596 4.936 4.340 -0.000 0.000 0.236 39 L C -0.411 176.437 176.870 -0.037 0.000 1.221 39 L CA 0.539 55.357 54.840 -0.037 0.000 1.048 39 L CB -0.009 42.043 42.059 -0.011 0.000 1.364 39 L HN 0.758 nan 8.230 nan 0.000 0.447 40 T N 0.909 115.438 114.554 -0.042 0.000 4.226 40 T HA 0.015 4.365 4.350 -0.000 0.000 0.147 40 T C -0.796 173.886 174.700 -0.031 0.000 0.489 40 T CA -0.366 61.712 62.100 -0.037 0.000 0.832 40 T CB -0.653 68.195 68.868 -0.034 0.000 1.275 40 T HN 0.360 nan 8.240 nan 0.000 0.483 41 E N 2.546 122.722 120.200 -0.039 0.000 2.281 41 E HA 0.503 4.853 4.350 -0.000 0.000 0.266 41 E C -1.976 174.604 176.600 -0.034 0.000 0.893 41 E CA -1.946 54.437 56.400 -0.029 0.000 0.798 41 E CB 1.996 31.678 29.700 -0.030 0.000 1.245 41 E HN 0.089 nan 8.360 nan 0.000 0.410 42 P HA -0.174 nan 4.420 nan 0.000 0.210 42 P C 0.812 178.086 177.300 -0.042 0.000 1.189 42 P CA 1.047 64.126 63.100 -0.034 0.000 0.920 42 P CB 0.408 32.093 31.700 -0.026 0.000 0.782 43 E N 0.010 120.199 120.200 -0.018 0.000 2.070 43 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 43 E C 2.334 178.946 176.600 0.020 0.000 1.004 43 E CA 1.034 57.426 56.400 -0.014 0.000 0.805 43 E CB -0.883 28.852 29.700 0.058 0.000 0.744 43 E HN 0.310 nan 8.360 nan 0.000 0.451 44 L N 0.268 121.546 121.223 0.090 0.000 2.083 44 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 44 L C 2.363 179.238 176.870 0.009 0.000 1.083 44 L CA 0.676 55.603 54.840 0.145 0.000 0.752 44 L CB -0.393 41.669 42.059 0.004 0.000 0.899 44 L HN 0.090 nan 8.230 nan 0.000 0.433 45 L N -0.257 120.924 121.223 -0.071 0.000 2.675 45 L HA -0.034 4.306 4.340 -0.000 0.000 0.238 45 L C 2.223 179.029 176.870 -0.107 0.000 1.155 45 L CA 0.128 54.913 54.840 -0.093 0.000 0.881 45 L CB -0.477 41.531 42.059 -0.085 0.000 1.008 45 L HN 0.195 nan 8.230 nan 0.000 0.443 46 A N -1.157 121.567 122.820 -0.160 0.000 2.169 46 A HA 0.152 4.472 4.320 -0.000 0.000 0.210 46 A C 1.449 178.825 177.584 -0.347 0.000 1.168 46 A CA 0.133 51.999 52.037 -0.284 0.000 0.813 46 A CB -0.149 18.611 19.000 -0.400 0.000 0.861 46 A HN 0.363 nan 8.150 nan 0.000 0.481 47 F N -0.758 119.171 119.950 -0.034 0.000 2.641 47 F HA 0.380 4.906 4.527 -0.000 0.000 0.302 47 F C 0.146 175.906 175.800 -0.067 0.000 1.098 47 F CA -0.302 57.691 58.000 -0.011 0.000 1.318 47 F CB 0.593 39.646 39.000 0.087 0.000 1.035 47 F HN 0.136 nan 8.300 nan 0.000 0.551 48 L N 1.529 122.747 121.223 -0.009 0.000 2.349 48 L HA 0.617 4.957 4.340 -0.000 0.000 0.278 48 L C -2.742 174.010 176.870 -0.197 0.000 0.996 48 L CA -2.300 52.471 54.840 -0.115 0.000 0.825 48 L CB 0.925 42.934 42.059 -0.083 0.000 1.243 48 L HN -0.260 nan 8.230 nan 0.000 0.412 49 P HA 0.242 nan 4.420 nan 0.000 0.265 49 P C -1.259 175.932 177.300 -0.181 0.000 1.193 49 P CA 0.005 62.893 63.100 -0.353 0.000 0.765 49 P CB 0.447 31.737 31.700 -0.683 0.000 0.823 50 R N 2.989 123.412 120.500 -0.129 0.000 2.795 50 R HA 0.575 4.915 4.340 -0.000 0.000 0.275 50 R C -2.705 173.571 176.300 -0.041 0.000 0.981 50 R CA -2.273 53.798 56.100 -0.048 0.000 0.917 50 R CB 0.073 30.349 30.300 -0.041 0.000 1.202 50 R HN 0.258 nan 8.270 nan 0.000 0.469 51 P HA 0.219 nan 4.420 nan 0.000 0.278 51 P C -0.482 176.933 177.300 0.191 0.000 1.238 51 P CA -0.599 62.574 63.100 0.123 0.000 0.794 51 P CB 0.692 32.499 31.700 0.178 0.000 0.955 52 V N 4.732 124.733 119.914 0.145 0.000 2.368 52 V HA 0.083 4.203 4.120 -0.000 0.000 0.266 52 V C 1.278 177.474 176.094 0.170 0.000 1.045 52 V CA 0.023 62.422 62.300 0.165 0.000 0.899 52 V CB 0.799 32.691 31.823 0.114 0.000 1.006 52 V HN 0.506 nan 8.190 nan 0.000 0.470 53 K N 3.410 123.926 120.400 0.193 0.000 2.361 53 K HA 0.415 4.735 4.320 -0.000 0.000 0.196 53 K C 0.418 177.083 176.600 0.108 0.000 1.039 53 K CA 0.547 56.906 56.287 0.120 0.000 1.001 53 K CB 0.827 33.343 32.500 0.026 0.000 0.795 53 K HN 0.714 nan 8.250 nan 0.000 0.495 54 A N 0.516 123.414 122.820 0.129 0.000 2.604 54 A HA 0.694 5.014 4.320 -0.000 0.000 0.295 54 A C -1.445 176.267 177.584 0.212 0.000 1.067 54 A CA -0.666 51.474 52.037 0.172 0.000 0.683 54 A CB 1.225 20.320 19.000 0.158 0.000 1.281 54 A HN 0.062 nan 8.150 nan 0.000 0.407 55 I N 1.407 122.140 120.570 0.272 0.000 2.499 55 I HA 0.441 4.611 4.170 -0.000 0.000 0.288 55 I C -0.905 175.396 176.117 0.306 0.000 1.048 55 I CA -0.887 60.589 61.300 0.292 0.000 1.062 55 I CB 2.158 40.346 38.000 0.312 0.000 1.238 55 I HN 0.388 nan 8.210 nan 0.000 0.426 56 V N 6.783 126.847 119.914 0.249 0.000 2.427 56 V HA 0.452 4.572 4.120 -0.000 0.000 0.286 56 V C -0.445 175.768 176.094 0.199 0.000 1.034 56 V CA -0.635 61.778 62.300 0.188 0.000 0.893 56 V CB 1.894 33.747 31.823 0.050 0.000 0.982 56 V HN 0.423 nan 8.190 nan 0.000 0.452 57 L N 5.859 127.215 121.223 0.221 0.000 2.365 57 L HA 0.745 5.085 4.340 -0.000 0.000 0.273 57 L C -1.106 175.878 176.870 0.190 0.000 1.000 57 L CA -0.428 54.537 54.840 0.208 0.000 0.819 57 L CB 1.709 43.894 42.059 0.210 0.000 1.284 57 L HN 0.603 nan 8.230 nan 0.000 0.418 58 L N 6.550 127.809 121.223 0.059 0.000 2.313 58 L HA 0.831 5.171 4.340 -0.000 0.000 0.283 58 L C -1.164 175.575 176.870 -0.219 0.000 1.013 58 L CA -0.190 54.514 54.840 -0.227 0.000 0.816 58 L CB 1.039 42.846 42.059 -0.420 0.000 1.236 58 L HN 0.664 nan 8.230 nan 0.000 0.419 59 F N 3.583 123.192 119.950 -0.569 0.000 2.773 59 F HA 0.813 5.340 4.527 -0.000 0.000 0.314 59 F C -2.920 172.606 175.800 -0.456 0.000 1.160 59 F CA -1.938 55.576 58.000 -0.810 0.000 0.920 59 F CB 0.921 39.163 39.000 -1.265 0.000 1.323 59 F HN 0.310 nan 8.300 nan 0.000 0.457 60 P HA 0.204 nan 4.420 nan 0.000 0.275 60 P C -0.036 177.015 177.300 -0.414 0.000 1.227 60 P CA -0.110 62.783 63.100 -0.345 0.000 0.781 60 P CB 1.009 32.666 31.700 -0.071 0.000 0.906 61 I N 0.692 121.051 120.570 -0.353 0.000 2.749 61 I HA 0.135 4.305 4.170 -0.000 0.000 0.283 61 I C 0.357 176.464 176.117 -0.016 0.000 0.993 61 I CA 0.378 61.541 61.300 -0.229 0.000 2.393 61 I CB -1.947 35.928 38.000 -0.209 0.000 1.549 61 I HN 0.162 nan 8.210 nan 0.000 1.045 79 V N -1.659 118.003 119.914 -0.420 0.000 3.242 79 V HA 0.588 4.708 4.120 -0.000 0.000 0.298 79 V C -0.053 175.930 176.094 -0.184 0.000 1.352 79 V CA -1.078 61.001 62.300 -0.369 0.000 1.052 79 V CB 1.999 33.439 31.823 -0.640 0.000 1.101 79 V HN -0.014 nan 8.190 nan 0.000 0.446 80 I N 2.020 122.563 120.570 -0.046 0.000 2.342 80 I HA 0.464 4.634 4.170 -0.000 0.000 0.291 80 I C -0.777 175.515 176.117 0.292 0.000 1.010 80 I CA 0.258 61.583 61.300 0.042 0.000 1.308 80 I CB 1.096 39.171 38.000 0.125 0.000 1.400 80 I HN 0.854 nan 8.210 nan 0.000 0.488 81 W N 8.160 129.471 121.300 0.018 0.000 2.844 81 W HA 0.624 5.284 4.660 -0.000 0.000 0.340 81 W C -1.946 174.752 176.519 0.298 0.000 1.093 81 W CA -0.718 56.778 57.345 0.253 0.000 1.212 81 W CB 1.329 30.819 29.460 0.050 0.000 1.422 81 W HN 0.118 nan 8.180 nan 0.000 0.515 82 F N 4.293 124.176 119.950 -0.110 0.000 2.529 82 F HA 0.345 4.872 4.527 0.000 0.000 0.320 82 F C 0.132 175.273 175.800 -1.099 0.000 1.118 82 F CA -1.204 56.611 58.000 -0.308 0.000 0.915 82 F CB 1.963 40.966 39.000 0.005 0.000 1.161 82 F HN 0.207 nan 8.300 nan 0.000 0.445 83 K N 2.819 122.738 120.400 -0.802 0.000 2.298 83 K HA 0.205 4.525 4.320 -0.000 0.000 0.280 83 K C -0.281 175.991 176.600 -0.547 0.000 1.032 83 K CA -0.421 55.402 56.287 -0.773 0.000 0.958 83 K CB 0.858 33.200 32.500 -0.262 0.000 0.978 83 K HN 0.762 nan 8.250 nan 0.000 0.472 84 Q N 2.736 122.128 119.800 -0.681 0.000 2.286 84 Q HA 0.098 4.438 4.340 -0.000 0.000 0.257 84 Q C -0.605 175.167 176.000 -0.380 0.000 0.941 84 Q CA -0.080 55.123 55.803 -1.001 0.000 0.912 84 Q CB 0.983 29.243 28.738 -0.798 0.000 1.192 84 Q HN 0.866 nan 8.270 nan 0.000 0.410 85 S N 2.358 117.950 115.700 -0.180 0.000 2.589 85 S HA 0.174 4.644 4.470 -0.000 0.000 0.235 85 S C -0.305 174.301 174.600 0.010 0.000 1.051 85 S CA -0.301 57.886 58.200 -0.022 0.000 0.978 85 S CB 1.047 64.277 63.200 0.049 0.000 0.929 85 S HN 0.445 nan 8.310 nan 0.000 0.523 86 V N 3.038 122.989 119.914 0.062 0.000 2.417 86 V HA 0.342 4.462 4.120 -0.000 0.000 0.291 86 V C 0.087 176.188 176.094 0.012 0.000 1.024 86 V CA -1.094 61.224 62.300 0.031 0.000 0.861 86 V CB 1.643 33.479 31.823 0.021 0.000 0.985 86 V HN 0.172 nan 8.190 nan 0.000 0.436 87 K N 4.076 124.462 120.400 -0.025 0.000 2.489 87 K HA -0.004 4.316 4.320 -0.000 0.000 0.278 87 K C 0.712 177.298 176.600 -0.024 0.000 1.000 87 K CA 0.408 56.677 56.287 -0.031 0.000 1.012 87 K CB 0.038 32.512 32.500 -0.042 0.000 0.903 87 K HN 0.778 nan 8.250 nan 0.000 0.485 88 N N 1.168 119.869 118.700 0.002 0.000 2.828 88 N HA -0.231 4.509 4.740 -0.000 0.000 0.248 88 N C -0.159 175.402 175.510 0.085 0.000 1.044 88 N CA 1.324 54.397 53.050 0.038 0.000 0.851 88 N CB -1.295 37.200 38.487 0.014 0.000 1.136 88 N HN 0.650 nan 8.380 nan 0.000 0.572 89 A N -0.360 122.518 122.820 0.096 0.000 2.307 89 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 89 A C 2.225 179.942 177.584 0.222 0.000 1.228 89 A CA 0.628 52.748 52.037 0.137 0.000 0.857 89 A CB -0.788 18.294 19.000 0.135 0.000 0.897 89 A HN 0.714 nan 8.150 nan 0.000 0.495 90 C N -1.873 117.569 119.300 0.236 0.000 2.403 90 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 90 C C 2.572 177.663 174.990 0.168 0.000 1.248 90 C CA 0.813 59.995 59.018 0.274 0.000 1.762 90 C CB -1.672 26.297 27.740 0.382 0.000 2.014 90 C HN 0.515 nan 8.230 nan 0.000 0.486 91 G N 0.731 109.560 108.800 0.049 0.000 2.408 91 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.217 91 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.217 91 G C 1.495 176.047 174.900 -0.580 0.000 1.150 91 G CA 1.030 45.847 45.100 -0.472 0.000 0.776 91 G HN 0.582 nan 8.290 nan 0.000 0.542 92 L N -0.622 120.279 121.223 -0.536 0.000 2.044 92 L HA 0.155 4.495 4.340 -0.000 0.000 0.205 92 L C 2.547 179.043 176.870 -0.624 0.000 1.075 92 L CA 1.364 55.745 54.840 -0.765 0.000 0.747 92 L CB -0.734 40.889 42.059 -0.726 0.000 0.903 92 L HN 0.289 nan 8.230 nan 0.000 0.435 93 Y N -0.096 119.946 120.300 -0.431 0.000 2.315 93 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 93 Y C 2.520 178.155 175.900 -0.443 0.000 1.154 93 Y CA 1.295 59.085 58.100 -0.517 0.000 1.229 93 Y CB -0.784 37.446 38.460 -0.383 0.000 0.980 93 Y HN 0.351 nan 8.280 nan 0.000 0.540 94 A N -0.093 122.682 122.820 -0.075 0.000 1.929 94 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 94 A C 2.142 179.746 177.584 0.032 0.000 1.176 94 A CA 1.392 53.471 52.037 0.070 0.000 0.628 94 A CB -0.828 18.225 19.000 0.089 0.000 0.816 94 A HN 0.475 nan 8.150 nan 0.000 0.444 95 I N -0.401 120.081 120.570 -0.145 0.000 2.353 95 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 95 I C 2.264 178.313 176.117 -0.114 0.000 1.119 95 I CA 0.826 62.067 61.300 -0.099 0.000 1.417 95 I CB -0.209 37.592 38.000 -0.333 0.000 1.078 95 I HN 0.264 nan 8.210 nan 0.000 0.421 96 L N -0.311 120.711 121.223 -0.335 0.000 2.093 96 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 96 L C 2.490 179.275 176.870 -0.143 0.000 1.085 96 L CA 1.537 56.119 54.840 -0.431 0.000 0.755 96 L CB -0.786 40.650 42.059 -1.037 0.000 0.904 96 L HN 0.330 nan 8.230 nan 0.000 0.435 97 H N -1.313 117.772 119.070 0.025 0.000 2.357 97 H HA -0.109 4.447 4.556 -0.000 0.000 0.301 97 H C 2.527 177.958 175.328 0.170 0.000 1.082 97 H CA 1.319 57.478 56.048 0.186 0.000 1.342 97 H CB 0.164 30.035 29.762 0.182 0.000 1.389 97 H HN 0.229 nan 8.280 nan 0.000 0.511 98 S N 0.548 116.407 115.700 0.264 0.000 2.356 98 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 98 S C 2.167 176.854 174.600 0.145 0.000 1.032 98 S CA 0.973 59.305 58.200 0.220 0.000 1.005 98 S CB -0.174 63.203 63.200 0.294 0.000 0.867 98 S HN 0.266 nan 8.310 nan 0.000 0.449 99 L N 0.927 122.226 121.223 0.126 0.000 2.095 99 L HA 0.007 4.347 4.340 -0.000 0.000 0.204 99 L C 2.433 179.368 176.870 0.109 0.000 1.080 99 L CA 0.873 55.760 54.840 0.078 0.000 0.759 99 L CB -0.616 41.481 42.059 0.063 0.000 0.914 99 L HN 0.250 nan 8.230 nan 0.000 0.439 100 S N -0.064 115.750 115.700 0.191 0.000 2.474 100 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 100 S C 1.361 176.083 174.600 0.204 0.000 0.997 100 S CA 0.778 59.135 58.200 0.262 0.000 0.949 100 S CB -0.198 63.298 63.200 0.493 0.000 0.766 100 S HN 0.421 nan 8.310 nan 0.000 0.517 101 N N 1.522 120.327 118.700 0.175 0.000 2.235 101 N HA 0.165 4.905 4.740 -0.000 0.000 0.209 101 N C -0.304 175.246 175.510 0.067 0.000 1.122 101 N CA 0.124 53.246 53.050 0.121 0.000 0.845 101 N CB 0.334 38.902 38.487 0.135 0.000 1.004 101 N HN 0.284 nan 8.380 nan 0.000 0.499 102 N N 0.709 119.431 118.700 0.037 0.000 2.598 102 N HA 0.092 4.832 4.740 -0.000 0.000 0.295 102 N C 0.753 176.225 175.510 -0.063 0.000 1.729 102 N CA -0.064 52.960 53.050 -0.042 0.000 0.877 102 N CB 0.781 39.203 38.487 -0.109 0.000 1.405 102 N HN 0.165 nan 8.380 nan 0.000 0.491 103 Q N 0.141 119.936 119.800 -0.007 0.000 2.242 103 Q HA -0.187 4.153 4.340 -0.000 0.000 0.211 103 Q C 1.651 177.632 176.000 -0.032 0.000 0.992 103 Q CA 1.457 57.260 55.803 0.001 0.000 0.889 103 Q CB -0.156 28.598 28.738 0.027 0.000 0.913 103 Q HN 0.238 nan 8.270 nan 0.000 0.422 104 S N 0.367 116.034 115.700 -0.056 0.000 2.440 104 S HA -0.083 4.387 4.470 -0.000 0.000 0.238 104 S C 1.641 176.171 174.600 -0.117 0.000 1.010 104 S CA 0.674 58.835 58.200 -0.065 0.000 0.972 104 S CB -0.018 63.144 63.200 -0.063 0.000 0.774 104 S HN 0.348 nan 8.310 nan 0.000 0.501 105 L N 0.752 121.847 121.223 -0.214 0.000 2.607 105 L HA 0.370 4.710 4.340 -0.000 0.000 0.228 105 L C 0.251 177.047 176.870 -0.124 0.000 1.123 105 L CA -0.177 54.466 54.840 -0.328 0.000 0.890 105 L CB -0.138 41.497 42.059 -0.706 0.000 1.103 105 L HN 0.200 nan 8.230 nan 0.000 0.468 106 L N -0.072 121.121 121.223 -0.050 0.000 2.399 106 L HA 0.265 4.605 4.340 -0.000 0.000 0.266 106 L C 0.540 177.431 176.870 0.034 0.000 1.114 106 L CA -0.543 54.305 54.840 0.013 0.000 0.804 106 L CB 0.789 42.864 42.059 0.028 0.000 1.146 106 L HN -0.055 nan 8.230 nan 0.000 0.451 107 E N 2.459 122.691 120.200 0.053 0.000 2.223 107 E HA 0.224 4.574 4.350 -0.000 0.000 0.282 107 E C -2.264 174.361 176.600 0.042 0.000 1.046 107 E CA -1.916 54.514 56.400 0.050 0.000 0.857 107 E CB 1.029 30.761 29.700 0.053 0.000 1.055 107 E HN 0.186 nan 8.360 nan 0.000 0.409 108 P HA -0.009 nan 4.420 nan 0.000 0.261 108 P C 0.529 177.846 177.300 0.029 0.000 1.183 108 P CA 0.910 64.028 63.100 0.029 0.000 0.761 108 P CB 0.472 32.187 31.700 0.025 0.000 0.785 109 G N 1.922 110.739 108.800 0.029 0.000 2.141 109 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.242 109 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.242 109 G C 0.334 175.259 174.900 0.042 0.000 0.982 109 G CA 0.186 45.304 45.100 0.030 0.000 0.662 109 G HN 0.735 nan 8.290 nan 0.000 0.527 110 S N -0.466 115.265 115.700 0.051 0.000 2.652 110 S HA 0.552 5.022 4.470 -0.000 0.000 0.270 110 S C 1.013 175.667 174.600 0.090 0.000 1.243 110 S CA 0.263 58.503 58.200 0.067 0.000 0.999 110 S CB 1.597 64.840 63.200 0.071 0.000 0.973 110 S HN -0.004 nan 8.310 nan 0.000 0.544 111 D N 0.244 120.715 120.400 0.118 0.000 2.133 111 D HA -0.112 4.528 4.640 -0.000 0.000 0.195 111 D C 1.664 178.102 176.300 0.230 0.000 0.997 111 D CA 1.189 55.305 54.000 0.194 0.000 0.840 111 D CB -0.382 40.553 40.800 0.226 0.000 0.947 111 D HN 0.470 nan 8.370 nan 0.000 0.452 112 L N 0.540 121.886 121.223 0.205 0.000 2.131 112 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 112 L C 1.648 178.581 176.870 0.104 0.000 1.087 112 L CA 1.643 56.586 54.840 0.173 0.000 0.767 112 L CB -0.480 41.683 42.059 0.173 0.000 0.917 112 L HN -0.168 nan 8.230 nan 0.000 0.441 113 D N -0.585 119.865 120.400 0.085 0.000 2.123 113 D HA -0.224 4.416 4.640 -0.000 0.000 0.196 113 D C 1.820 178.133 176.300 0.021 0.000 0.992 113 D CA 1.368 55.400 54.000 0.052 0.000 0.833 113 D CB -0.010 40.816 40.800 0.044 0.000 0.954 113 D HN 0.331 nan 8.370 nan 0.000 0.455 114 N N -0.589 118.127 118.700 0.026 0.000 2.166 114 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 114 N C 1.589 177.055 175.510 -0.074 0.000 1.019 114 N CA 0.576 53.622 53.050 -0.007 0.000 0.856 114 N CB -0.606 37.897 38.487 0.026 0.000 0.993 114 N HN 0.290 nan 8.380 nan 0.000 0.426 115 F N 1.487 121.282 119.950 -0.258 0.000 2.134 115 F HA -0.016 4.512 4.527 0.000 0.000 0.299 115 F C 1.971 177.568 175.800 -0.338 0.000 1.097 115 F CA 1.024 58.748 58.000 -0.461 0.000 1.264 115 F CB -0.225 38.142 39.000 -1.055 0.000 1.001 115 F HN -0.067 nan 8.300 nan 0.000 0.479 116 L N 0.155 121.256 121.223 -0.203 0.000 2.056 116 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 116 L C 2.466 179.244 176.870 -0.153 0.000 1.078 116 L CA 1.306 56.055 54.840 -0.150 0.000 0.749 116 L CB -0.735 41.367 42.059 0.072 0.000 0.901 116 L HN 0.013 nan 8.230 nan 0.000 0.433 117 K N -0.412 119.920 120.400 -0.113 0.000 2.097 117 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 117 K C 2.372 178.895 176.600 -0.128 0.000 1.050 117 K CA 1.483 57.718 56.287 -0.087 0.000 0.938 117 K CB -0.295 32.173 32.500 -0.052 0.000 0.718 117 K HN 0.188 nan 8.250 nan 0.000 0.442 118 S N 1.429 117.009 115.700 -0.200 0.000 2.370 118 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 118 S C 1.969 176.442 174.600 -0.212 0.000 1.033 118 S CA 1.210 59.288 58.200 -0.204 0.000 1.011 118 S CB -0.015 63.041 63.200 -0.241 0.000 0.852 118 S HN 0.255 nan 8.310 nan 0.000 0.457 119 Q N 0.722 120.341 119.800 -0.301 0.000 2.230 119 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 119 Q C 2.532 178.492 176.000 -0.067 0.000 0.963 119 Q CA 1.422 57.117 55.803 -0.180 0.000 0.866 119 Q CB -0.379 28.261 28.738 -0.164 0.000 0.931 119 Q HN 0.843 nan 8.270 nan 0.000 0.452 120 S N 0.429 116.090 115.700 -0.064 0.000 2.414 120 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 120 S C 1.221 175.797 174.600 -0.041 0.000 1.022 120 S CA 0.982 59.160 58.200 -0.037 0.000 0.958 120 S CB -0.006 63.178 63.200 -0.026 0.000 0.797 120 S HN 0.134 nan 8.310 nan 0.000 0.493 121 D N 2.369 122.739 120.400 -0.051 0.000 2.091 121 D HA -0.034 4.606 4.640 -0.000 0.000 0.199 121 D C 2.340 178.616 176.300 -0.039 0.000 0.980 121 D CA 2.081 56.056 54.000 -0.042 0.000 0.831 121 D CB -0.669 40.103 40.800 -0.046 0.000 0.987 121 D HN 0.692 nan 8.370 nan 0.000 0.460 122 T N -1.790 112.735 114.554 -0.048 0.000 3.085 122 T HA -0.039 4.311 4.350 -0.000 0.000 0.263 122 T C 1.091 175.773 174.700 -0.031 0.000 1.127 122 T CA 0.902 62.979 62.100 -0.039 0.000 1.103 122 T CB -0.452 68.388 68.868 -0.046 0.000 0.921 122 T HN 0.155 nan 8.240 nan 0.000 0.510 123 S N 0.653 116.334 115.700 -0.032 0.000 3.581 123 S HA -0.267 4.203 4.470 -0.000 0.000 0.354 123 S C 1.161 175.747 174.600 -0.023 0.000 1.059 123 S CA 0.881 59.064 58.200 -0.030 0.000 1.060 123 S CB -2.877 60.305 63.200 -0.029 0.000 0.908 123 S HN 1.081 nan 8.310 nan 0.000 0.475 124 S N 0.994 116.688 115.700 -0.010 0.000 2.404 124 S HA 0.078 4.548 4.470 -0.000 0.000 0.216 124 S C 0.916 175.519 174.600 0.006 0.000 1.039 124 S CA 0.751 58.957 58.200 0.010 0.000 1.062 124 S CB -0.943 62.276 63.200 0.032 0.000 1.046 124 S HN 1.993 nan 8.310 nan 0.000 0.415 125 S N 0.324 116.030 115.700 0.010 0.000 2.539 125 S HA 0.505 4.975 4.470 -0.000 0.000 0.235 125 S C 0.062 174.498 174.600 -0.273 0.000 1.326 125 S CA -0.969 57.170 58.200 -0.101 0.000 1.183 125 S CB 1.530 64.693 63.200 -0.061 0.000 1.073 125 S HN 0.338 nan 8.310 nan 0.000 0.480 126 K N 2.140 122.421 120.400 -0.199 0.000 2.228 126 K HA -0.202 4.118 4.320 -0.000 0.000 0.205 126 K C 0.639 177.032 176.600 -0.345 0.000 1.045 126 K CA 1.883 58.045 56.287 -0.209 0.000 0.931 126 K CB -0.082 32.338 32.500 -0.133 0.000 0.727 126 K HN 0.876 nan 8.250 nan 0.000 0.458 127 N N -1.941 116.479 118.700 -0.467 0.000 1.872 127 N HA -0.059 4.681 4.740 -0.000 0.000 0.223 127 N C -0.746 174.478 175.510 -0.476 0.000 1.424 127 N CA -0.320 52.422 53.050 -0.513 0.000 0.710 127 N CB -0.085 38.237 38.487 -0.275 0.000 1.074 127 N HN 0.013 nan 8.380 nan 0.000 0.544 128 R N 0.349 120.605 120.500 -0.407 0.000 2.396 128 R HA 0.439 4.779 4.340 -0.000 0.000 0.292 128 R C -1.345 174.914 176.300 -0.069 0.000 1.240 128 R CA -0.646 55.421 56.100 -0.056 0.000 1.270 128 R CB -0.495 29.850 30.300 0.075 0.000 1.108 128 R HN -0.215 nan 8.270 nan 0.000 0.573 129 F N 3.261 123.204 119.950 -0.011 0.000 2.651 129 F HA 0.138 4.665 4.527 -0.000 0.000 0.347 129 F C 0.118 175.946 175.800 0.047 0.000 1.284 129 F CA -0.807 57.148 58.000 -0.075 0.000 1.175 129 F CB 0.334 39.088 39.000 -0.411 0.000 1.542 129 F HN 0.589 nan 8.300 nan 0.000 0.661 130 D N -2.172 118.390 120.400 0.271 0.000 2.469 130 D HA 0.043 4.683 4.640 -0.000 0.000 0.215 130 D C -0.074 176.337 176.300 0.184 0.000 1.154 130 D CA -0.238 53.888 54.000 0.210 0.000 0.832 130 D CB -0.210 40.729 40.800 0.232 0.000 1.008 130 D HN 0.129 nan 8.370 nan 0.000 0.506 131 D N 0.586 121.112 120.400 0.211 0.000 2.363 131 D HA -0.008 4.632 4.640 -0.000 0.000 0.240 131 D C 1.618 178.009 176.300 0.151 0.000 1.236 131 D CA -0.428 53.674 54.000 0.170 0.000 0.927 131 D CB 1.621 42.529 40.800 0.180 0.000 1.150 131 D HN -0.165 nan 8.370 nan 0.000 0.458 132 V N 0.560 120.545 119.914 0.117 0.000 2.809 132 V HA -0.162 3.958 4.120 -0.000 0.000 0.256 132 V C 2.260 178.426 176.094 0.120 0.000 1.080 132 V CA 1.462 63.822 62.300 0.100 0.000 1.102 132 V CB -0.667 31.200 31.823 0.073 0.000 0.705 132 V HN 0.569 nan 8.190 nan 0.000 0.475 133 T N -0.149 114.488 114.554 0.139 0.000 2.777 133 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 133 T C 2.029 176.889 174.700 0.267 0.000 1.040 133 T CA 2.032 64.233 62.100 0.169 0.000 1.141 133 T CB -0.264 68.680 68.868 0.126 0.000 0.868 133 T HN 0.526 nan 8.240 nan 0.000 0.444 134 T N 2.039 116.762 114.554 0.283 0.000 2.777 134 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 134 T C 1.668 176.486 174.700 0.197 0.000 1.040 134 T CA 1.194 63.481 62.100 0.311 0.000 1.141 134 T CB -0.455 68.629 68.868 0.360 0.000 0.868 134 T HN 0.324 nan 8.240 nan 0.000 0.444 135 D N 1.037 121.535 120.400 0.164 0.000 2.149 135 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 135 D C 2.348 178.679 176.300 0.051 0.000 0.990 135 D CA 0.877 54.938 54.000 0.100 0.000 0.839 135 D CB -0.249 40.604 40.800 0.089 0.000 0.948 135 D HN 0.265 nan 8.370 nan 0.000 0.460 136 Q N -0.639 119.213 119.800 0.087 0.000 2.083 136 Q HA -0.088 4.252 4.340 -0.000 0.000 0.198 136 Q C 2.137 178.176 176.000 0.065 0.000 0.969 136 Q CA 0.533 56.376 55.803 0.067 0.000 0.838 136 Q CB -0.322 28.471 28.738 0.092 0.000 0.900 136 Q HN 0.377 nan 8.270 nan 0.000 0.436 137 F N 0.568 120.473 119.950 -0.074 0.000 2.216 137 F HA -0.167 4.360 4.527 0.000 0.000 0.300 137 F C 1.896 177.532 175.800 -0.273 0.000 1.085 137 F CA 0.878 58.764 58.000 -0.190 0.000 1.326 137 F CB -0.103 38.655 39.000 -0.403 0.000 1.027 137 F HN -0.190 nan 8.300 nan 0.000 0.497 138 V N 0.894 120.590 119.914 -0.364 0.000 2.323 138 V HA -0.266 3.854 4.120 -0.000 0.000 0.244 138 V C 2.490 178.362 176.094 -0.371 0.000 1.041 138 V CA 1.770 63.762 62.300 -0.515 0.000 1.025 138 V CB -0.717 30.876 31.823 -0.384 0.000 0.656 138 V HN 0.377 nan 8.190 nan 0.000 0.451 139 L N 0.548 121.644 121.223 -0.212 0.000 2.187 139 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 139 L C 2.272 179.044 176.870 -0.165 0.000 1.100 139 L CA 1.244 55.988 54.840 -0.159 0.000 0.765 139 L CB -0.585 41.421 42.059 -0.089 0.000 0.904 139 L HN 0.443 nan 8.230 nan 0.000 0.437 140 N N -0.851 117.732 118.700 -0.195 0.000 2.336 140 N HA -0.053 4.687 4.740 -0.000 0.000 0.177 140 N C 1.915 177.299 175.510 -0.211 0.000 1.018 140 N CA 0.773 53.726 53.050 -0.162 0.000 0.878 140 N CB -0.088 38.334 38.487 -0.109 0.000 0.997 140 N HN 0.061 nan 8.380 nan 0.000 0.433 141 V N 2.085 121.770 119.914 -0.382 0.000 2.332 141 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 141 V C 2.272 178.275 176.094 -0.152 0.000 1.055 141 V CA 1.242 63.321 62.300 -0.370 0.000 1.038 141 V CB -0.377 31.055 31.823 -0.652 0.000 0.651 141 V HN 0.203 nan 8.190 nan 0.000 0.450 142 I N -0.541 119.939 120.570 -0.150 0.000 2.226 142 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 142 I C 2.487 178.595 176.117 -0.015 0.000 1.100 142 I CA 1.586 62.874 61.300 -0.021 0.000 1.374 142 I CB -0.379 37.503 38.000 -0.196 0.000 1.057 142 I HN 0.249 nan 8.210 nan 0.000 0.413 143 K N 0.552 120.906 120.400 -0.076 0.000 2.283 143 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 143 K C 1.409 177.993 176.600 -0.027 0.000 1.048 143 K CA 1.048 57.301 56.287 -0.057 0.000 0.948 143 K CB -0.067 32.393 32.500 -0.066 0.000 0.742 143 K HN 0.455 nan 8.250 nan 0.000 0.458 144 E N 0.116 120.302 120.200 -0.023 0.000 2.474 144 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 144 E C 0.320 176.923 176.600 0.005 0.000 1.039 144 E CA 0.074 56.463 56.400 -0.018 0.000 0.881 144 E CB 0.350 30.027 29.700 -0.038 0.000 0.970 144 E HN 0.254 nan 8.360 nan 0.000 0.486 145 N N 0.322 119.066 118.700 0.075 0.000 2.387 145 N HA 0.039 4.779 4.740 -0.000 0.000 0.259 145 N C 1.041 176.699 175.510 0.246 0.000 1.369 145 N CA 0.167 53.270 53.050 0.089 0.000 0.867 145 N CB 1.517 40.063 38.487 0.097 0.000 1.341 145 N HN -0.069 nan 8.380 nan 0.000 0.495 146 V N 0.635 120.676 119.914 0.212 0.000 2.453 146 V HA -0.268 3.852 4.120 -0.000 0.000 0.252 146 V C 2.498 178.732 176.094 0.233 0.000 1.068 146 V CA 1.694 64.137 62.300 0.238 0.000 1.070 146 V CB -0.464 31.385 31.823 0.044 0.000 0.664 146 V HN 0.413 nan 8.190 nan 0.000 0.461 147 Q N -0.073 119.779 119.800 0.087 0.000 2.311 147 Q HA -0.147 4.193 4.340 -0.000 0.000 0.203 147 Q C 2.236 178.221 176.000 -0.025 0.000 0.954 147 Q CA 1.653 57.473 55.803 0.027 0.000 0.885 147 Q CB -0.062 28.662 28.738 -0.024 0.000 0.963 147 Q HN 0.716 nan 8.270 nan 0.000 0.471 148 T N 0.497 114.971 114.554 -0.134 0.000 2.788 148 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 148 T C 1.254 175.764 174.700 -0.315 0.000 1.044 148 T CA 1.084 62.920 62.100 -0.439 0.000 1.139 148 T CB -0.350 67.913 68.868 -1.008 0.000 0.867 148 T HN 0.257 nan 8.240 nan 0.000 0.454 149 F N 1.724 121.681 119.950 0.011 0.000 2.250 149 F HA -0.083 4.444 4.527 -0.000 0.000 0.301 149 F C 2.688 178.505 175.800 0.027 0.000 1.077 149 F CA 0.762 58.822 58.000 0.100 0.000 1.348 149 F CB -0.516 38.529 39.000 0.075 0.000 1.040 149 F HN 0.083 nan 8.300 nan 0.000 0.509 150 S N -1.271 114.519 115.700 0.150 0.000 2.501 150 S HA -0.020 4.450 4.470 -0.000 0.000 0.220 150 S C 1.191 175.806 174.600 0.026 0.000 0.997 150 S CA 0.556 58.805 58.200 0.080 0.000 0.919 150 S CB -0.524 62.713 63.200 0.061 0.000 0.778 150 S HN 0.460 nan 8.310 nan 0.000 0.523 151 T N 0.025 114.565 114.554 -0.023 0.000 2.652 151 T HA 0.566 4.916 4.350 -0.000 0.000 0.319 151 T C 0.782 175.475 174.700 -0.011 0.000 1.029 151 T CA 0.160 62.236 62.100 -0.040 0.000 0.990 151 T CB 0.269 69.080 68.868 -0.095 0.000 1.098 151 T HN 0.593 nan 8.240 nan 0.000 0.520 152 G N -0.478 108.316 108.800 -0.010 0.000 2.373 152 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.634 152 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.634 152 G C 0.083 174.993 174.900 0.016 0.000 1.267 152 G CA 0.228 45.337 45.100 0.015 0.000 1.008 152 G HN 0.857 nan 8.290 nan 0.000 0.497 153 Q N -0.591 119.226 119.800 0.027 0.000 2.339 153 Q HA 0.256 4.596 4.340 -0.000 0.000 0.205 153 Q C 1.720 177.734 176.000 0.024 0.000 0.925 153 Q CA 1.204 57.021 55.803 0.022 0.000 0.898 153 Q CB -0.027 28.726 28.738 0.026 0.000 1.013 153 Q HN 0.962 nan 8.270 nan 0.000 0.504 154 S N -0.606 115.114 115.700 0.032 0.000 2.654 154 S HA 0.306 4.776 4.470 -0.000 0.000 0.283 154 S C -0.455 174.162 174.600 0.029 0.000 1.180 154 S CA -0.921 57.298 58.200 0.031 0.000 1.021 154 S CB 1.828 65.052 63.200 0.040 0.000 1.018 154 S HN 0.218 nan 8.310 nan 0.000 0.532 155 E N 0.611 120.826 120.200 0.024 0.000 2.316 155 E HA 0.465 4.815 4.350 -0.000 0.000 0.275 155 E C -0.049 176.567 176.600 0.027 0.000 1.029 155 E CA -0.516 55.897 56.400 0.022 0.000 0.871 155 E CB 0.718 30.428 29.700 0.015 0.000 1.022 155 E HN 0.825 nan 8.360 nan 0.000 0.418 156 A N 5.629 128.466 122.820 0.029 0.000 2.492 156 A HA 0.277 4.597 4.320 -0.000 0.000 0.254 156 A C -2.047 175.553 177.584 0.026 0.000 1.091 156 A CA -1.026 51.033 52.037 0.036 0.000 0.768 156 A CB -0.133 18.891 19.000 0.039 0.000 1.028 156 A HN 0.529 nan 8.150 nan 0.000 0.498 157 P HA 0.370 nan 4.420 nan 0.000 0.323 157 P C -0.476 176.830 177.300 0.011 0.000 1.309 157 P CA -0.593 62.517 63.100 0.016 0.000 0.739 157 P CB 0.482 32.192 31.700 0.017 0.000 1.454 158 E N -0.817 119.384 120.200 0.002 0.000 2.151 158 E HA 0.358 4.708 4.350 -0.000 0.000 0.275 158 E C 0.703 177.295 176.600 -0.014 0.000 0.936 158 E CA -0.504 55.892 56.400 -0.007 0.000 0.777 158 E CB 1.512 31.205 29.700 -0.011 0.000 1.108 158 E HN 0.371 nan 8.360 nan 0.000 0.401 159 A N 2.844 125.649 122.820 -0.024 0.000 1.985 159 A HA -0.297 4.023 4.320 -0.000 0.000 0.223 159 A C 2.191 179.752 177.584 -0.038 0.000 1.189 159 A CA 2.743 54.756 52.037 -0.041 0.000 0.658 159 A CB -1.167 17.789 19.000 -0.074 0.000 0.820 159 A HN 0.770 nan 8.150 nan 0.000 0.464 160 T N -2.299 112.234 114.554 -0.034 0.000 2.929 160 T HA 0.293 4.643 4.350 -0.000 0.000 0.271 160 T C 0.845 175.529 174.700 -0.026 0.000 1.085 160 T CA 0.944 63.025 62.100 -0.031 0.000 1.125 160 T CB -0.628 68.224 68.868 -0.027 0.000 0.874 160 T HN 0.923 nan 8.240 nan 0.000 0.494 161 A N 1.781 124.588 122.820 -0.022 0.000 2.327 161 A HA 0.506 4.826 4.320 -0.000 0.000 0.283 161 A C -0.122 177.449 177.584 -0.022 0.000 1.127 161 A CA -0.835 51.191 52.037 -0.019 0.000 0.810 161 A CB 0.329 19.321 19.000 -0.014 0.000 1.066 161 A HN 0.415 nan 8.150 nan 0.000 0.492 162 D N 0.753 121.137 120.400 -0.027 0.000 2.362 162 D HA 0.278 4.918 4.640 -0.000 0.000 0.242 162 D C 0.931 177.211 176.300 -0.035 0.000 1.132 162 D CA 0.540 54.519 54.000 -0.036 0.000 0.907 162 D CB 1.461 42.237 40.800 -0.040 0.000 1.195 162 D HN 0.567 nan 8.370 nan 0.000 0.429 163 T N -0.617 113.909 114.554 -0.047 0.000 2.955 163 T HA -0.021 4.329 4.350 -0.000 0.000 0.251 163 T C 0.563 175.219 174.700 -0.073 0.000 1.002 163 T CA 0.125 62.195 62.100 -0.050 0.000 0.970 163 T CB -0.001 68.841 68.868 -0.044 0.000 1.091 163 T HN 0.381 nan 8.240 nan 0.000 0.495 164 N N 0.314 118.958 118.700 -0.093 0.000 2.929 164 N HA -0.120 4.620 4.740 -0.000 0.000 0.234 164 N C -0.366 175.043 175.510 -0.170 0.000 0.908 164 N CA 1.171 54.154 53.050 -0.111 0.000 0.993 164 N CB -1.441 37.002 38.487 -0.073 0.000 1.075 164 N HN 0.483 nan 8.380 nan 0.000 0.603 165 L N 0.107 121.219 121.223 -0.183 0.000 2.334 165 L HA 0.581 4.921 4.340 -0.000 0.000 0.272 165 L C 0.059 176.778 176.870 -0.253 0.000 1.020 165 L CA -0.674 54.001 54.840 -0.275 0.000 0.812 165 L CB 1.828 43.737 42.059 -0.250 0.000 1.264 165 L HN 0.098 nan 8.230 nan 0.000 0.439 166 H N 0.555 119.297 119.070 -0.546 0.000 2.996 166 H HA 0.470 5.026 4.556 -0.000 0.000 0.368 166 H C -1.688 173.394 175.328 -0.411 0.000 1.185 166 H CA -0.744 55.048 56.048 -0.426 0.000 1.160 166 H CB 1.419 30.881 29.762 -0.501 0.000 1.820 166 H HN 0.257 nan 8.280 nan 0.000 0.547 167 Y N 3.707 123.872 120.300 -0.224 0.000 2.419 167 Y HA 0.507 5.057 4.550 0.000 0.000 0.328 167 Y C 0.517 176.242 175.900 -0.292 0.000 1.162 167 Y CA -0.452 57.557 58.100 -0.153 0.000 1.174 167 Y CB 1.321 39.789 38.460 0.014 0.000 1.228 167 Y HN 0.605 nan 8.280 nan 0.000 0.473 168 I N -1.909 118.702 120.570 0.069 0.000 3.093 168 I HA 0.814 4.984 4.170 -0.000 0.000 0.308 168 I C -1.343 174.750 176.117 -0.039 0.000 1.303 168 I CA -0.795 60.486 61.300 -0.031 0.000 0.975 168 I CB 2.720 40.681 38.000 -0.065 0.000 1.286 168 I HN 0.437 nan 8.210 nan 0.000 0.459 169 T N 1.308 115.763 114.554 -0.165 0.000 2.903 169 T HA 0.628 4.978 4.350 -0.000 0.000 0.299 169 T C -1.573 172.878 174.700 -0.415 0.000 1.093 169 T CA -0.521 61.502 62.100 -0.129 0.000 1.002 169 T CB 1.613 70.549 68.868 0.113 0.000 1.127 169 T HN 0.516 nan 8.240 nan 0.000 0.488 170 Y N 0.562 120.967 120.300 0.176 0.000 2.462 170 Y HA 0.701 5.251 4.550 0.000 0.000 0.346 170 Y C -0.050 175.954 175.900 0.174 0.000 0.976 170 Y CA -0.925 57.275 58.100 0.167 0.000 1.044 170 Y CB 2.105 40.644 38.460 0.130 0.000 1.230 170 Y HN 0.582 nan 8.280 nan 0.000 0.455 171 V N -0.871 119.247 119.914 0.341 0.000 3.242 171 V HA 0.635 4.755 4.120 -0.000 0.000 0.298 171 V C -1.452 174.816 176.094 0.291 0.000 1.352 171 V CA -1.177 61.284 62.300 0.269 0.000 1.052 171 V CB 2.176 34.133 31.823 0.223 0.000 1.101 171 V HN 0.724 nan 8.190 nan 0.000 0.446 172 E N 1.541 121.877 120.200 0.226 0.000 2.129 172 E HA 0.556 4.906 4.350 -0.000 0.000 0.268 172 E C -0.666 176.062 176.600 0.212 0.000 0.900 172 E CA -0.503 56.035 56.400 0.229 0.000 0.755 172 E CB 2.595 32.388 29.700 0.155 0.000 1.117 172 E HN 0.735 nan 8.360 nan 0.000 0.410 173 E N 3.159 123.523 120.200 0.273 0.000 2.799 173 E HA 0.129 4.479 4.350 -0.000 0.000 0.298 173 E C -0.267 176.418 176.600 0.142 0.000 0.805 173 E CA 0.143 56.642 56.400 0.164 0.000 1.265 173 E CB 0.084 29.826 29.700 0.069 0.000 2.052 173 E HN 0.525 nan 8.360 nan 0.000 0.541 174 N N 0.120 118.912 118.700 0.154 0.000 2.949 174 N HA 0.293 5.033 4.740 -0.000 0.000 0.243 174 N C 0.151 175.751 175.510 0.150 0.000 1.113 174 N CA 0.484 53.602 53.050 0.113 0.000 0.980 174 N CB 1.030 39.557 38.487 0.066 0.000 1.256 174 N HN 0.482 nan 8.380 nan 0.000 0.508 175 G N 0.482 109.366 108.800 0.140 0.000 2.228 175 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.270 175 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.270 175 G C 0.536 175.539 174.900 0.172 0.000 0.976 175 G CA 0.361 45.540 45.100 0.132 0.000 0.636 175 G HN 0.699 nan 8.290 nan 0.000 0.542 176 G N -1.074 107.892 108.800 0.277 0.000 2.552 176 G HA2 0.692 4.652 3.960 -0.000 0.000 0.324 176 G HA3 0.692 4.652 3.960 -0.000 0.000 0.324 176 G C -0.601 174.396 174.900 0.161 0.000 1.217 176 G CA -0.974 44.289 45.100 0.272 0.000 0.989 176 G HN 0.554 nan 8.290 nan 0.000 0.490 177 I N 0.228 120.708 120.570 -0.151 0.000 2.418 177 I HA 0.409 4.579 4.170 -0.000 0.000 0.287 177 I C -1.186 174.741 176.117 -0.316 0.000 1.008 177 I CA -0.358 60.893 61.300 -0.083 0.000 1.104 177 I CB 1.752 39.710 38.000 -0.070 0.000 1.264 177 I HN 0.203 nan 8.210 nan 0.000 0.438 178 F N 3.789 123.862 119.950 0.206 0.000 2.561 178 F HA 0.472 4.999 4.527 0.000 0.000 0.321 178 F C 0.165 176.085 175.800 0.200 0.000 1.065 178 F CA -0.748 57.371 58.000 0.197 0.000 0.934 178 F CB 1.794 40.892 39.000 0.163 0.000 1.215 178 F HN 0.337 nan 8.300 nan 0.000 0.471 179 E N 2.856 123.236 120.200 0.301 0.000 2.176 179 E HA 0.590 4.940 4.350 -0.000 0.000 0.267 179 E C -1.795 174.841 176.600 0.061 0.000 0.893 179 E CA -0.558 55.878 56.400 0.060 0.000 0.761 179 E CB 1.198 30.996 29.700 0.163 0.000 1.133 179 E HN 0.598 nan 8.360 nan 0.000 0.409 180 L N 4.193 125.377 121.223 -0.066 0.000 2.319 180 L HA 0.464 4.804 4.340 -0.000 0.000 0.281 180 L C -0.663 176.183 176.870 -0.040 0.000 1.005 180 L CA -0.830 53.965 54.840 -0.075 0.000 0.828 180 L CB 1.510 43.336 42.059 -0.388 0.000 1.227 180 L HN 0.446 nan 8.230 nan 0.000 0.415 181 D N 1.909 122.422 120.400 0.189 0.000 2.593 181 D HA 0.291 4.931 4.640 -0.000 0.000 0.251 181 D C 0.939 177.478 176.300 0.397 0.000 1.140 181 D CA -0.424 53.719 54.000 0.239 0.000 0.855 181 D CB 2.514 43.458 40.800 0.241 0.000 1.267 181 D HN 0.548 nan 8.370 nan 0.000 0.532 182 G N 3.046 111.988 108.800 0.236 0.000 2.470 182 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 182 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 182 G C 1.221 176.149 174.900 0.045 0.000 1.121 182 G CA 0.361 45.431 45.100 -0.050 0.000 0.766 182 G HN 0.384 nan 8.290 nan 0.000 0.553 183 R N -0.114 120.510 120.500 0.206 0.000 2.312 183 R HA 0.081 4.421 4.340 -0.000 0.000 0.205 183 R C 0.174 176.619 176.300 0.242 0.000 0.904 183 R CA -0.275 55.929 56.100 0.174 0.000 1.052 183 R CB -0.233 30.120 30.300 0.089 0.000 1.014 183 R HN 0.221 nan 8.270 nan 0.000 0.503 184 N N 2.056 120.964 118.700 0.347 0.000 2.448 184 N HA 0.036 4.776 4.740 -0.000 0.000 0.250 184 N C 1.210 176.899 175.510 0.298 0.000 1.136 184 N CA 0.033 53.251 53.050 0.280 0.000 0.953 184 N CB 0.300 38.941 38.487 0.257 0.000 1.251 184 N HN 0.047 nan 8.380 nan 0.000 0.502 185 L N 1.262 122.609 121.223 0.208 0.000 2.129 185 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 185 L C 1.625 178.515 176.870 0.033 0.000 1.087 185 L CA 0.925 55.872 54.840 0.178 0.000 0.757 185 L CB -0.461 41.667 42.059 0.115 0.000 0.896 185 L HN 0.429 nan 8.230 nan 0.000 0.434 186 S N -0.459 115.225 115.700 -0.027 0.000 2.555 186 S HA 0.205 4.675 4.470 -0.000 0.000 0.230 186 S C 1.134 175.538 174.600 -0.326 0.000 0.978 186 S CA 0.527 58.656 58.200 -0.119 0.000 0.934 186 S CB -0.168 62.998 63.200 -0.057 0.000 0.766 186 S HN 0.722 nan 8.310 nan 0.000 0.533 187 G N 2.031 110.475 108.800 -0.594 0.000 2.587 187 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.212 187 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.212 187 G C -3.152 171.210 174.900 -0.896 0.000 1.327 187 G CA -0.777 43.482 45.100 -1.401 0.000 0.898 187 G HN 0.190 nan 8.290 nan 0.000 0.551 188 P HA 0.416 nan 4.420 nan 0.000 0.269 188 P C -0.561 176.745 177.300 0.010 0.000 1.215 188 P CA -0.034 62.922 63.100 -0.239 0.000 0.780 188 P CB 1.144 32.760 31.700 -0.140 0.000 0.898 189 L N 4.057 125.379 121.223 0.165 0.000 2.305 189 L HA 0.379 4.719 4.340 -0.000 0.000 0.284 189 L C -0.891 176.123 176.870 0.240 0.000 1.013 189 L CA -1.148 53.796 54.840 0.174 0.000 0.819 189 L CB 0.455 42.592 42.059 0.130 0.000 1.227 189 L HN 0.230 nan 8.230 nan 0.000 0.417 190 Y N 5.071 125.377 120.300 0.010 0.000 2.402 190 Y HA 0.285 4.835 4.550 0.000 0.000 0.333 190 Y C 0.381 176.148 175.900 -0.222 0.000 1.076 190 Y CA -0.290 57.640 58.100 -0.284 0.000 1.299 190 Y CB 0.909 39.254 38.460 -0.192 0.000 1.197 190 Y HN 0.709 nan 8.280 nan 0.000 0.517 191 L N 5.096 125.925 121.223 -0.656 0.000 2.590 191 L HA 0.389 4.729 4.340 -0.000 0.000 0.227 191 L C 0.985 177.410 176.870 -0.742 0.000 1.099 191 L CA 0.584 55.122 54.840 -0.505 0.000 0.872 191 L CB -0.166 41.746 42.059 -0.245 0.000 1.088 191 L HN 0.950 nan 8.230 nan 0.000 0.479 192 G N 0.114 108.079 108.800 -1.391 0.000 2.347 192 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.341 192 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.341 192 G C -1.229 173.367 174.900 -0.507 0.000 1.287 192 G CA -0.966 43.531 45.100 -1.006 0.000 0.984 192 G HN -0.108 nan 8.290 nan 0.000 0.526 193 K N 0.378 120.685 120.400 -0.156 0.000 2.202 193 K HA 0.523 4.843 4.320 -0.000 0.000 0.264 193 K C 0.659 177.244 176.600 -0.025 0.000 1.010 193 K CA -0.160 56.129 56.287 0.002 0.000 0.940 193 K CB 1.007 33.531 32.500 0.040 0.000 0.983 193 K HN 0.526 nan 8.250 nan 0.000 0.475 194 S N 1.013 116.727 115.700 0.023 0.000 2.617 194 S HA 0.079 4.549 4.470 -0.000 0.000 0.259 194 S C -0.290 174.315 174.600 0.008 0.000 1.301 194 S CA -0.532 57.680 58.200 0.019 0.000 0.984 194 S CB 0.418 63.649 63.200 0.051 0.000 0.954 194 S HN 0.444 nan 8.310 nan 0.000 0.572 195 D N 1.379 121.783 120.400 0.005 0.000 2.462 195 D HA 0.342 4.982 4.640 -0.000 0.000 0.245 195 D C -1.602 174.704 176.300 0.011 0.000 1.122 195 D CA -1.901 52.100 54.000 0.002 0.000 0.864 195 D CB 1.387 42.180 40.800 -0.011 0.000 1.098 195 D HN 0.111 nan 8.370 nan 0.000 0.541 196 P HA -0.123 nan 4.420 nan 0.000 0.224 196 P C 0.530 177.839 177.300 0.014 0.000 1.142 196 P CA 0.917 64.028 63.100 0.019 0.000 0.778 196 P CB -0.047 31.664 31.700 0.019 0.000 0.764 197 T N -2.862 111.697 114.554 0.008 0.000 3.287 197 T HA 0.530 4.880 4.350 -0.000 0.000 0.253 197 T C 0.639 175.341 174.700 0.003 0.000 0.975 197 T CA -0.561 61.541 62.100 0.004 0.000 0.912 197 T CB -0.255 68.612 68.868 -0.002 0.000 1.071 197 T HN 0.059 nan 8.240 nan 0.000 0.578 198 A N 1.419 124.245 122.820 0.009 0.000 2.273 198 A HA 0.589 4.909 4.320 -0.000 0.000 0.315 198 A C 1.436 179.031 177.584 0.019 0.000 1.256 198 A CA -0.600 51.444 52.037 0.011 0.000 0.851 198 A CB 0.787 19.795 19.000 0.014 0.000 1.172 198 A HN 0.394 nan 8.150 nan 0.000 0.508 199 T N -0.545 114.017 114.554 0.014 0.000 2.881 199 T HA 0.050 4.400 4.350 -0.000 0.000 0.270 199 T C 0.481 175.202 174.700 0.036 0.000 1.068 199 T CA 1.693 63.804 62.100 0.020 0.000 1.131 199 T CB -0.606 68.266 68.868 0.008 0.000 0.871 199 T HN 0.878 nan 8.240 nan 0.000 0.479 200 D N -1.229 119.193 120.400 0.037 0.000 3.213 200 D HA 0.184 4.824 4.640 -0.000 0.000 0.357 200 D C 0.457 176.787 176.300 0.049 0.000 1.446 200 D CA -0.813 53.220 54.000 0.056 0.000 0.893 200 D CB -0.071 40.770 40.800 0.068 0.000 1.466 200 D HN -0.094 nan 8.370 nan 0.000 0.541 201 L N 0.034 121.297 121.223 0.066 0.000 2.201 201 L HA 0.307 4.647 4.340 -0.000 0.000 0.212 201 L C 1.990 178.878 176.870 0.030 0.000 1.105 201 L CA 1.281 56.158 54.840 0.063 0.000 0.775 201 L CB -0.665 41.456 42.059 0.103 0.000 0.913 201 L HN 0.579 nan 8.230 nan 0.000 0.440 202 I N -0.841 119.745 120.570 0.027 0.000 2.493 202 I HA -0.214 3.956 4.170 -0.000 0.000 0.254 202 I C 1.269 177.377 176.117 -0.016 0.000 1.160 202 I CA 0.926 62.227 61.300 0.002 0.000 1.445 202 I CB -0.043 37.957 38.000 0.001 0.000 1.086 202 I HN 0.266 nan 8.210 nan 0.000 0.433 203 E N 1.074 121.268 120.200 -0.009 0.000 2.335 203 E HA 0.059 4.409 4.350 -0.000 0.000 0.191 203 E C -0.235 176.352 176.600 -0.022 0.000 1.077 203 E CA -0.062 56.328 56.400 -0.017 0.000 1.010 203 E CB 0.213 29.907 29.700 -0.011 0.000 1.141 203 E HN 0.395 nan 8.360 nan 0.000 0.452 204 Q N 0.921 120.703 119.800 -0.030 0.000 2.394 204 Q HA 0.128 4.468 4.340 -0.000 0.000 0.259 204 Q C 0.536 176.495 176.000 -0.070 0.000 1.021 204 Q CA -0.190 55.588 55.803 -0.041 0.000 0.805 204 Q CB 1.593 30.312 28.738 -0.031 0.000 1.226 204 Q HN 0.169 nan 8.270 nan 0.000 0.476 205 E N 1.902 122.061 120.200 -0.068 0.000 2.118 205 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 205 E C 1.573 178.109 176.600 -0.107 0.000 0.992 205 E CA 1.041 57.393 56.400 -0.080 0.000 0.804 205 E CB 0.213 29.872 29.700 -0.068 0.000 0.741 205 E HN 0.588 nan 8.360 nan 0.000 0.458 206 L N 0.238 121.393 121.223 -0.114 0.000 2.131 206 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 206 L C 2.436 179.194 176.870 -0.187 0.000 1.092 206 L CA 0.622 55.376 54.840 -0.144 0.000 0.759 206 L CB -0.325 41.642 42.059 -0.153 0.000 0.903 206 L HN 0.005 nan 8.230 nan 0.000 0.435 207 V N -0.552 119.238 119.914 -0.207 0.000 2.302 207 V HA -0.175 3.945 4.120 -0.000 0.000 0.243 207 V C 2.516 178.426 176.094 -0.306 0.000 1.036 207 V CA 1.350 63.435 62.300 -0.358 0.000 1.020 207 V CB -0.502 31.126 31.823 -0.325 0.000 0.657 207 V HN 0.340 nan 8.190 nan 0.000 0.453 208 R N -0.134 120.254 120.500 -0.188 0.000 2.103 208 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 208 R C 2.192 178.412 176.300 -0.132 0.000 1.142 208 R CA 1.642 57.661 56.100 -0.134 0.000 0.960 208 R CB -0.588 29.656 30.300 -0.094 0.000 0.858 208 R HN 0.398 nan 8.270 nan 0.000 0.439 209 V N 0.484 120.313 119.914 -0.141 0.000 2.379 209 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 209 V C 2.285 178.277 176.094 -0.171 0.000 1.044 209 V CA 1.691 63.910 62.300 -0.135 0.000 1.036 209 V CB -0.426 31.325 31.823 -0.121 0.000 0.664 209 V HN 0.201 nan 8.190 nan 0.000 0.453 210 R N 0.463 120.840 120.500 -0.206 0.000 2.081 210 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 210 R C 2.002 178.148 176.300 -0.257 0.000 1.131 210 R CA 1.803 57.754 56.100 -0.249 0.000 0.960 210 R CB -0.974 29.204 30.300 -0.203 0.000 0.856 210 R HN 0.328 nan 8.270 nan 0.000 0.436 211 V N 0.621 120.446 119.914 -0.150 0.000 2.307 211 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 211 V C 2.287 178.407 176.094 0.043 0.000 1.045 211 V CA 1.847 64.173 62.300 0.043 0.000 1.024 211 V CB -0.870 30.953 31.823 -0.000 0.000 0.651 211 V HN 0.528 nan 8.190 nan 0.000 0.449 212 A N -0.496 122.294 122.820 -0.049 0.000 2.024 212 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 212 A C 2.528 180.072 177.584 -0.066 0.000 1.164 212 A CA 2.111 54.117 52.037 -0.053 0.000 0.643 212 A CB -0.644 18.314 19.000 -0.069 0.000 0.806 212 A HN 0.537 nan 8.150 nan 0.000 0.451 213 S N -1.720 113.900 115.700 -0.134 0.000 2.428 213 S HA -0.123 4.347 4.470 -0.000 0.000 0.230 213 S C 1.798 176.343 174.600 -0.092 0.000 1.014 213 S CA 1.167 59.267 58.200 -0.166 0.000 0.957 213 S CB -0.542 62.488 63.200 -0.284 0.000 0.784 213 S HN 0.668 nan 8.310 nan 0.000 0.499 214 Y N 1.493 121.815 120.300 0.037 0.000 2.184 214 Y HA 0.009 4.559 4.550 -0.000 0.000 0.290 214 Y C 2.667 178.699 175.900 0.221 0.000 1.129 214 Y CA 1.262 59.451 58.100 0.148 0.000 1.144 214 Y CB -0.295 38.197 38.460 0.054 0.000 0.995 214 Y HN 0.248 nan 8.280 nan 0.000 0.513 215 M N -0.228 119.456 119.600 0.140 0.000 2.202 215 M HA -0.226 4.254 4.480 -0.000 0.000 0.262 215 M C 1.982 178.192 176.300 -0.150 0.000 1.063 215 M CA 1.788 56.879 55.300 -0.348 0.000 1.097 215 M CB -0.549 31.832 32.600 -0.366 0.000 1.382 215 M HN 0.191 nan 8.290 nan 0.000 0.413 216 E N 1.370 121.547 120.200 -0.038 0.000 2.110 216 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 216 E C 1.603 178.218 176.600 0.026 0.000 0.988 216 E CA 1.444 57.832 56.400 -0.019 0.000 0.804 216 E CB -0.381 29.308 29.700 -0.018 0.000 0.745 216 E HN 0.477 nan 8.360 nan 0.000 0.458 217 N N -0.697 118.059 118.700 0.093 0.000 2.244 217 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 217 N C 1.616 177.208 175.510 0.137 0.000 1.016 217 N CA 1.029 54.158 53.050 0.133 0.000 0.866 217 N CB -0.055 38.556 38.487 0.206 0.000 0.980 217 N HN 0.271 nan 8.380 nan 0.000 0.430 218 A N 1.747 124.657 122.820 0.150 0.000 1.845 218 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 218 A C 1.945 179.549 177.584 0.035 0.000 1.195 218 A CA 1.381 53.496 52.037 0.129 0.000 0.616 218 A CB -0.753 18.234 19.000 -0.021 0.000 0.832 218 A HN 0.318 nan 8.150 nan 0.000 0.443 219 N N 0.239 118.920 118.700 -0.032 0.000 2.132 219 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 219 N C 1.585 177.097 175.510 0.004 0.000 1.015 219 N CA 1.741 54.775 53.050 -0.027 0.000 0.864 219 N CB -0.438 38.019 38.487 -0.049 0.000 1.006 219 N HN 0.706 nan 8.380 nan 0.000 0.430 220 E N 0.406 120.618 120.200 0.020 0.000 2.107 220 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 220 E C 1.180 177.802 176.600 0.036 0.000 0.982 220 E CA 0.680 57.097 56.400 0.027 0.000 0.809 220 E CB -0.030 29.691 29.700 0.034 0.000 0.756 220 E HN 0.501 nan 8.360 nan 0.000 0.459 221 E N 0.327 120.558 120.200 0.053 0.000 2.478 221 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 221 E C -0.509 176.121 176.600 0.050 0.000 1.045 221 E CA 0.182 56.616 56.400 0.057 0.000 0.868 221 E CB 0.353 30.100 29.700 0.078 0.000 0.885 221 E HN 0.127 nan 8.360 nan 0.000 0.505 222 D N -0.213 120.213 120.400 0.042 0.000 3.017 222 D HA -0.149 4.491 4.640 -0.000 0.000 0.220 222 D C -0.283 176.047 176.300 0.050 0.000 1.141 222 D CA 0.953 54.974 54.000 0.036 0.000 0.848 222 D CB -2.096 38.722 40.800 0.030 0.000 1.102 222 D HN 0.226 nan 8.370 nan 0.000 0.427 223 V N -1.799 118.160 119.914 0.075 0.000 2.427 223 V HA 0.518 4.638 4.120 -0.000 0.000 0.286 223 V C 1.156 177.325 176.094 0.126 0.000 1.034 223 V CA -0.761 61.603 62.300 0.107 0.000 0.893 223 V CB 1.626 33.533 31.823 0.140 0.000 0.982 223 V HN 0.112 nan 8.190 nan 0.000 0.452 224 L N 2.744 124.039 121.223 0.119 0.000 2.607 224 L HA 0.334 4.674 4.340 -0.000 0.000 0.228 224 L C 0.642 177.647 176.870 0.224 0.000 1.123 224 L CA -0.109 54.807 54.840 0.127 0.000 0.890 224 L CB -0.283 41.823 42.059 0.079 0.000 1.103 224 L HN 0.672 nan 8.230 nan 0.000 0.468 225 N N 1.443 120.297 118.700 0.256 0.000 2.670 225 N HA 0.151 4.891 4.740 -0.000 0.000 0.296 225 N C -1.049 174.634 175.510 0.288 0.000 1.216 225 N CA 0.649 53.825 53.050 0.210 0.000 1.123 225 N CB -0.319 38.224 38.487 0.094 0.000 1.459 225 N HN 0.000 nan 8.380 nan 0.000 0.509 226 F N 0.024 120.011 119.950 0.062 0.000 2.596 226 F HA 0.655 5.182 4.527 0.000 0.000 0.311 226 F C -0.316 175.530 175.800 0.076 0.000 1.116 226 F CA -1.124 56.928 58.000 0.088 0.000 0.957 226 F CB 1.618 40.679 39.000 0.103 0.000 1.250 226 F HN 0.107 nan 8.300 nan 0.000 0.444 227 A N 4.081 127.021 122.820 0.201 0.000 2.572 227 A HA 0.934 5.254 4.320 -0.000 0.000 0.295 227 A C -1.509 176.171 177.584 0.159 0.000 1.072 227 A CA -0.665 51.471 52.037 0.166 0.000 0.691 227 A CB 1.952 21.013 19.000 0.102 0.000 1.291 227 A HN 0.715 nan 8.150 nan 0.000 0.404 228 M N 1.371 121.066 119.600 0.159 0.000 2.446 228 M HA 0.579 5.059 4.480 -0.000 0.000 0.294 228 M C -1.587 174.784 176.300 0.119 0.000 1.158 228 M CA -0.256 55.134 55.300 0.151 0.000 0.899 228 M CB 2.282 34.984 32.600 0.171 0.000 1.687 228 M HN 0.591 nan 8.290 nan 0.000 0.455 229 L N 1.000 122.280 121.223 0.094 0.000 2.401 229 L HA 0.880 5.220 4.340 -0.000 0.000 0.266 229 L C -0.028 176.982 176.870 0.233 0.000 0.991 229 L CA -0.819 54.090 54.840 0.116 0.000 0.818 229 L CB 2.333 44.333 42.059 -0.098 0.000 1.321 229 L HN 0.815 nan 8.230 nan 0.000 0.413 230 G N 1.700 110.670 108.800 0.283 0.000 2.416 230 G HA2 0.590 4.550 3.960 -0.000 0.000 0.329 230 G HA3 0.590 4.550 3.960 -0.000 0.000 0.329 230 G C -1.647 173.391 174.900 0.230 0.000 1.173 230 G CA -0.512 44.744 45.100 0.260 0.000 0.929 230 G HN 0.358 nan 8.290 nan 0.000 0.475 231 L N 2.554 123.805 121.223 0.046 0.000 2.259 231 L HA 0.787 5.127 4.340 -0.000 0.000 0.288 231 L C 0.427 177.434 176.870 0.228 0.000 1.051 231 L CA -0.218 54.508 54.840 -0.189 0.000 0.824 231 L CB 0.556 42.377 42.059 -0.397 0.000 1.206 231 L HN 0.699 nan 8.230 nan 0.000 0.429 232 G N 4.665 113.732 108.800 0.444 0.000 2.827 232 G HA2 0.616 4.576 3.960 -0.000 0.000 0.296 232 G HA3 0.616 4.576 3.960 -0.000 0.000 0.296 232 G C -3.218 171.891 174.900 0.348 0.000 1.362 232 G CA -1.065 44.321 45.100 0.477 0.000 0.809 232 G HN 0.413 nan 8.290 nan 0.000 0.522 233 P HA 0.206 nan 4.420 nan 0.000 0.272 233 P C 0.098 177.389 177.300 -0.015 0.000 1.223 233 P CA 0.268 63.028 63.100 -0.567 0.000 0.784 233 P CB 1.235 32.473 31.700 -0.769 0.000 0.923 234 N N 0.000 118.702 118.700 0.003 0.000 1.763 234 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 234 N CA 0.000 53.168 53.050 0.197 0.000 0.885 234 N CB 0.000 38.587 38.487 0.166 0.000 1.341 234 N HN 0.000 nan 8.380 nan 0.000 0.667