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 3e2l_1_C DATA FIRST_RESID 1 DATA SEQUENCE AGVMTGAKFT QIQFGMTRQQ VLDIAGAENc ETGGSFGDSI HcRGHAAGDY DATA SEQUENCE YAYATFGFTS AAADAKVDSK SQEKLLAPSA PTLTLAKFNQ VTVGMTRAQV DATA SEQUENCE LATVGQGScT TWSEYYPAYP STAGVTLSLS cFDVDGYSXT GFYRGSAHLW DATA SEQUENCE FTDGVLQGKR QWDLV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 G N -0.700 108.095 108.800 -0.009 0.000 2.750 2 G HA2 0.174 4.136 3.960 0.003 0.000 0.228 2 G HA3 0.174 4.136 3.960 0.003 0.000 0.228 2 G C 0.447 175.310 174.900 -0.062 0.000 1.367 2 G CA 0.089 45.178 45.100 -0.017 0.000 0.871 2 G HN 1.896 nan 8.290 nan 0.000 0.560 3 V N -2.318 117.517 119.914 -0.131 0.000 3.596 3 V HA 0.784 4.905 4.120 0.003 0.000 0.288 3 V C 1.333 177.341 176.094 -0.143 0.000 1.021 3 V CA 0.327 62.507 62.300 -0.200 0.000 1.020 3 V CB 1.049 32.620 31.823 -0.420 0.000 1.243 3 V HN 1.612 nan 8.190 nan 0.000 0.433 4 M N 2.803 122.321 119.600 -0.136 0.000 2.249 4 M HA 0.443 4.924 4.480 0.003 0.000 0.340 4 M C 0.078 176.342 176.300 -0.059 0.000 1.166 4 M CA 1.072 56.333 55.300 -0.064 0.000 1.115 4 M CB 0.039 32.608 32.600 -0.051 0.000 1.606 4 M HN 1.291 nan 8.290 nan 0.000 0.448 5 T N 1.058 115.616 114.554 0.008 0.000 2.883 5 T HA 0.659 5.010 4.350 0.003 0.000 0.296 5 T C 0.777 175.519 174.700 0.070 0.000 1.117 5 T CA -0.571 61.542 62.100 0.021 0.000 1.006 5 T CB 1.185 70.069 68.868 0.028 0.000 1.191 5 T HN 0.662 nan 8.240 nan 0.000 0.508 6 G N 0.172 109.003 108.800 0.053 0.000 2.422 6 G HA2 0.040 4.001 3.960 0.003 0.000 0.218 6 G HA3 0.040 4.001 3.960 0.003 0.000 0.218 6 G C 1.650 176.641 174.900 0.152 0.000 1.146 6 G CA 0.912 46.063 45.100 0.085 0.000 0.769 6 G HN 1.172 nan 8.290 nan 0.000 0.547 7 A N 0.826 123.704 122.820 0.097 0.000 1.908 7 A HA -0.034 4.288 4.320 0.003 0.000 0.218 7 A C 2.307 179.945 177.584 0.090 0.000 1.181 7 A CA 2.027 54.114 52.037 0.083 0.000 0.627 7 A CB -0.355 18.676 19.000 0.050 0.000 0.818 7 A HN 0.387 nan 8.150 nan 0.000 0.445 8 K N -1.706 118.752 120.400 0.097 0.000 2.097 8 K HA -0.062 4.259 4.320 0.003 0.000 0.205 8 K C 1.746 178.424 176.600 0.129 0.000 1.050 8 K CA 1.389 57.726 56.287 0.082 0.000 0.938 8 K CB -0.305 32.240 32.500 0.075 0.000 0.718 8 K HN 0.511 nan 8.250 nan 0.000 0.442 9 F N 1.905 121.896 119.950 0.068 0.000 2.134 9 F HA -0.234 4.295 4.527 0.003 0.000 0.299 9 F C 2.056 177.900 175.800 0.073 0.000 1.097 9 F CA 1.612 59.691 58.000 0.132 0.000 1.264 9 F CB -0.363 38.695 39.000 0.097 0.000 1.001 9 F HN -0.092 nan 8.300 nan 0.000 0.479 10 T N -0.226 114.434 114.554 0.178 0.000 2.867 10 T HA -0.213 4.138 4.350 0.003 0.000 0.268 10 T C 1.873 176.546 174.700 -0.044 0.000 1.057 10 T CA 1.407 63.540 62.100 0.055 0.000 1.136 10 T CB -0.295 68.648 68.868 0.125 0.000 0.874 10 T HN 0.413 nan 8.240 nan 0.000 0.466 11 Q N 0.020 119.798 119.800 -0.036 0.000 2.119 11 Q HA 0.026 4.367 4.340 0.003 0.000 0.201 11 Q C 0.401 176.318 176.000 -0.138 0.000 0.972 11 Q CA 0.665 56.430 55.803 -0.064 0.000 0.847 11 Q CB -0.137 28.576 28.738 -0.041 0.000 0.903 11 Q HN 0.491 nan 8.270 nan 0.000 0.433 12 I N 2.339 122.774 120.570 -0.226 0.000 2.618 12 I HA -0.063 4.109 4.170 0.003 0.000 0.284 12 I C -0.008 175.882 176.117 -0.379 0.000 1.146 12 I CA 0.155 61.235 61.300 -0.368 0.000 1.425 12 I CB 0.641 38.267 38.000 -0.624 0.000 1.383 12 I HN 0.193 nan 8.210 nan 0.000 0.562 13 Q N 5.734 125.347 119.800 -0.312 0.000 2.345 13 Q HA 0.440 4.782 4.340 0.003 0.000 0.268 13 Q C -0.717 175.119 176.000 -0.272 0.000 1.054 13 Q CA -0.967 54.702 55.803 -0.223 0.000 0.835 13 Q CB 1.919 30.614 28.738 -0.072 0.000 1.339 13 Q HN 0.345 nan 8.270 nan 0.000 0.447 14 F N 0.590 120.475 119.950 -0.108 0.000 2.629 14 F HA 0.172 4.701 4.527 0.003 0.000 0.377 14 F C 1.663 177.391 175.800 -0.119 0.000 1.101 14 F CA 2.125 60.037 58.000 -0.147 0.000 1.301 14 F CB 0.260 39.229 39.000 -0.051 0.000 1.062 14 F HN 0.878 nan 8.300 nan 0.000 0.583 15 G N 2.431 111.177 108.800 -0.091 0.000 2.232 15 G HA2 -0.270 3.691 3.960 0.003 0.000 0.226 15 G HA3 -0.270 3.691 3.960 0.003 0.000 0.226 15 G C 0.271 175.187 174.900 0.027 0.000 0.996 15 G CA -0.263 44.868 45.100 0.052 0.000 0.626 15 G HN 0.480 nan 8.290 nan 0.000 0.509 16 M N 2.000 121.574 119.600 -0.044 0.000 2.226 16 M HA 0.429 4.911 4.480 0.003 0.000 0.324 16 M C 1.537 177.882 176.300 0.076 0.000 1.112 16 M CA 0.768 56.054 55.300 -0.022 0.000 1.176 16 M CB 0.602 33.136 32.600 -0.109 0.000 1.430 16 M HN 0.467 nan 8.290 nan 0.000 0.462 17 T N -1.441 113.160 114.554 0.078 0.000 2.824 17 T HA 0.334 4.685 4.350 0.003 0.000 0.277 17 T C 1.051 175.821 174.700 0.117 0.000 0.975 17 T CA -0.696 61.470 62.100 0.109 0.000 0.966 17 T CB 1.022 69.904 68.868 0.023 0.000 1.054 17 T HN 0.647 nan 8.240 nan 0.000 0.533 18 R N -0.115 120.338 120.500 -0.079 0.000 2.083 18 R HA -0.142 4.199 4.340 0.003 0.000 0.237 18 R C 2.545 178.798 176.300 -0.078 0.000 1.137 18 R CA 1.768 57.731 56.100 -0.228 0.000 0.951 18 R CB -0.471 29.546 30.300 -0.472 0.000 0.851 18 R HN 0.659 nan 8.270 nan 0.000 0.434 19 Q N 0.961 120.718 119.800 -0.071 0.000 2.119 19 Q HA -0.147 4.194 4.340 0.003 0.000 0.201 19 Q C 1.898 177.873 176.000 -0.042 0.000 0.972 19 Q CA 1.631 57.404 55.803 -0.050 0.000 0.847 19 Q CB 0.021 28.733 28.738 -0.044 0.000 0.903 19 Q HN 0.331 nan 8.270 nan 0.000 0.433 20 Q N -1.078 118.699 119.800 -0.038 0.000 2.124 20 Q HA -0.126 4.215 4.340 0.003 0.000 0.202 20 Q C 2.040 177.985 176.000 -0.091 0.000 0.977 20 Q CA 1.624 57.393 55.803 -0.055 0.000 0.850 20 Q CB 0.024 28.730 28.738 -0.053 0.000 0.901 20 Q HN 0.264 nan 8.270 nan 0.000 0.429 21 V N 1.030 120.885 119.914 -0.098 0.000 2.295 21 V HA -0.274 3.848 4.120 0.003 0.000 0.246 21 V C 2.193 178.222 176.094 -0.108 0.000 1.049 21 V CA 1.587 63.773 62.300 -0.189 0.000 1.024 21 V CB -0.507 31.213 31.823 -0.171 0.000 0.648 21 V HN 0.364 nan 8.190 nan 0.000 0.447 22 L N -0.244 120.952 121.223 -0.045 0.000 2.046 22 L HA -0.194 4.148 4.340 0.003 0.000 0.208 22 L C 2.371 179.222 176.870 -0.033 0.000 1.077 22 L CA 1.563 56.389 54.840 -0.024 0.000 0.747 22 L CB -0.737 41.311 42.059 -0.019 0.000 0.896 22 L HN 0.347 nan 8.230 nan 0.000 0.432 23 D N 0.119 120.494 120.400 -0.042 0.000 2.144 23 D HA -0.140 4.502 4.640 0.003 0.000 0.199 23 D C 2.234 178.509 176.300 -0.040 0.000 0.984 23 D CA 1.263 55.241 54.000 -0.037 0.000 0.834 23 D CB 0.018 40.795 40.800 -0.038 0.000 0.955 23 D HN 0.327 nan 8.370 nan 0.000 0.465 24 I N 0.556 121.091 120.570 -0.059 0.000 2.333 24 I HA -0.127 4.044 4.170 0.003 0.000 0.246 24 I C 2.352 178.448 176.117 -0.034 0.000 1.106 24 I CA 0.751 62.017 61.300 -0.057 0.000 1.411 24 I CB -0.092 37.852 38.000 -0.094 0.000 1.082 24 I HN -0.093 nan 8.210 nan 0.000 0.420 25 A N 0.540 123.343 122.820 -0.029 0.000 1.968 25 A HA 0.254 4.575 4.320 0.003 0.000 0.217 25 A C 1.373 178.955 177.584 -0.004 0.000 1.169 25 A CA 1.041 53.085 52.037 0.012 0.000 0.638 25 A CB -0.683 18.356 19.000 0.064 0.000 0.812 25 A HN 0.556 nan 8.150 nan 0.000 0.446 26 G N -1.987 106.805 108.800 -0.013 0.000 3.391 26 G HA2 0.262 4.224 3.960 0.003 0.000 0.683 26 G HA3 0.262 4.224 3.960 0.003 0.000 0.683 26 G C 0.621 175.511 174.900 -0.017 0.000 1.071 26 G CA 0.127 45.216 45.100 -0.018 0.000 0.904 26 G HN 1.323 nan 8.290 nan 0.000 0.452 27 A N 1.987 124.798 122.820 -0.016 0.000 2.024 27 A HA -0.044 4.278 4.320 0.003 0.000 0.220 27 A C 2.266 179.839 177.584 -0.017 0.000 1.164 27 A CA 2.187 54.216 52.037 -0.013 0.000 0.643 27 A CB -0.174 18.819 19.000 -0.013 0.000 0.806 27 A HN 1.368 nan 8.150 nan 0.000 0.451 28 E N 0.306 120.492 120.200 -0.023 0.000 2.338 28 E HA -0.159 4.192 4.350 0.003 0.000 0.197 28 E C 0.596 177.167 176.600 -0.048 0.000 1.007 28 E CA 1.052 57.434 56.400 -0.030 0.000 0.849 28 E CB -0.620 29.063 29.700 -0.028 0.000 0.774 28 E HN 0.606 nan 8.360 nan 0.000 0.506 29 N N 0.181 118.847 118.700 -0.055 0.000 2.412 29 N HA 0.040 4.781 4.740 0.003 0.000 0.184 29 N C -0.083 175.375 175.510 -0.086 0.000 1.101 29 N CA 0.275 53.272 53.050 -0.088 0.000 0.881 29 N CB 0.151 38.585 38.487 -0.088 0.000 0.969 29 N HN 0.160 nan 8.380 nan 0.000 0.459 30 c N 0.770 119.344 118.600 -0.044 0.000 2.667 30 c HA 0.574 5.145 4.570 0.003 0.000 0.323 30 c C 0.188 174.278 174.090 0.000 0.000 1.214 30 c CA -0.963 55.351 56.329 -0.025 0.000 1.721 30 c CB 1.824 44.344 42.510 0.017 0.000 2.275 30 c HN 0.409 nan 8.230 nan 0.000 0.491 31 E N -0.001 120.209 120.200 0.016 0.000 2.393 31 E HA 0.762 5.114 4.350 0.003 0.000 0.273 31 E C -1.189 175.449 176.600 0.062 0.000 0.918 31 E CA -0.404 56.028 56.400 0.053 0.000 0.773 31 E CB 2.125 31.889 29.700 0.106 0.000 1.275 31 E HN 0.551 nan 8.360 nan 0.000 0.451 32 T N -0.091 114.518 114.554 0.092 0.000 2.812 32 T HA 0.678 5.030 4.350 0.003 0.000 0.294 32 T C -0.046 174.732 174.700 0.130 0.000 1.159 32 T CA 0.519 62.691 62.100 0.120 0.000 1.008 32 T CB 1.109 70.023 68.868 0.076 0.000 1.289 32 T HN 1.392 nan 8.240 nan 0.000 0.514 33 G N 0.220 109.100 108.800 0.133 0.000 2.741 33 G HA2 0.354 4.316 3.960 0.003 0.000 0.222 33 G HA3 0.354 4.316 3.960 0.003 0.000 0.222 33 G C 0.869 175.834 174.900 0.109 0.000 1.364 33 G CA 0.334 45.492 45.100 0.098 0.000 0.866 33 G HN 2.365 nan 8.290 nan 0.000 0.555 34 G N -1.242 107.588 108.800 0.051 0.000 2.574 34 G HA2 -0.072 3.890 3.960 0.003 0.000 0.286 34 G HA3 -0.072 3.890 3.960 0.003 0.000 0.286 34 G C 1.571 176.439 174.900 -0.052 0.000 1.212 34 G CA 1.547 46.652 45.100 0.009 0.000 0.979 34 G HN 2.177 nan 8.290 nan 0.000 0.557 35 S N 0.093 115.697 115.700 -0.161 0.000 2.469 35 S HA 0.055 4.527 4.470 0.003 0.000 0.238 35 S C 1.738 176.062 174.600 -0.460 0.000 0.998 35 S CA 2.070 60.053 58.200 -0.361 0.000 0.957 35 S CB -0.272 62.595 63.200 -0.555 0.000 0.764 35 S HN 0.419 nan 8.310 nan 0.000 0.514 36 F N 0.680 120.595 119.950 -0.059 0.000 2.721 36 F HA 0.286 4.814 4.527 0.001 0.000 0.301 36 F C 1.883 177.686 175.800 0.005 0.000 1.096 36 F CA 0.095 58.072 58.000 -0.037 0.000 1.308 36 F CB -0.157 38.834 39.000 -0.015 0.000 1.086 36 F HN 0.299 nan 8.300 nan 0.000 0.587 37 G N 1.945 110.819 108.800 0.125 0.000 2.622 37 G HA2 -0.467 3.495 3.960 0.003 0.000 0.307 37 G HA3 -0.467 3.495 3.960 0.003 0.000 0.307 37 G C 0.397 175.371 174.900 0.123 0.000 1.226 37 G CA 0.815 45.971 45.100 0.094 0.000 0.997 37 G HN 0.449 nan 8.290 nan 0.000 0.551 38 D N 0.389 120.862 120.400 0.122 0.000 2.388 38 D HA 0.462 5.103 4.640 0.003 0.000 0.221 38 D C 1.019 177.441 176.300 0.202 0.000 1.133 38 D CA 0.672 54.742 54.000 0.116 0.000 0.831 38 D CB 0.296 41.142 40.800 0.075 0.000 0.962 38 D HN 0.449 nan 8.370 nan 0.000 0.502 39 S N -0.180 115.675 115.700 0.259 0.000 2.632 39 S HA 0.452 4.924 4.470 0.003 0.000 0.267 39 S C 0.294 175.070 174.600 0.294 0.000 1.276 39 S CA -0.638 57.770 58.200 0.347 0.000 0.998 39 S CB 0.981 64.348 63.200 0.278 0.000 0.953 39 S HN 0.191 nan 8.310 nan 0.000 0.547 40 I N 1.749 122.541 120.570 0.371 0.000 2.362 40 I HA 0.285 4.457 4.170 0.003 0.000 0.289 40 I C -0.532 175.659 176.117 0.124 0.000 0.994 40 I CA -0.407 61.048 61.300 0.259 0.000 1.158 40 I CB 1.242 39.475 38.000 0.388 0.000 1.315 40 I HN 0.630 nan 8.210 nan 0.000 0.451 41 H N 5.541 124.462 119.070 -0.247 0.000 2.505 41 H HA 0.534 5.091 4.556 0.001 0.000 0.338 41 H C -1.453 173.757 175.328 -0.196 0.000 1.057 41 H CA -0.335 55.442 56.048 -0.452 0.000 1.202 41 H CB 1.311 30.241 29.762 -1.387 0.000 1.466 41 H HN 0.604 nan 8.280 nan 0.000 0.499 42 c N 6.061 124.387 118.600 -0.455 0.000 2.369 42 c HA 0.516 5.087 4.570 0.003 0.000 0.322 42 c C -0.137 173.759 174.090 -0.323 0.000 1.258 42 c CA -0.815 55.367 56.329 -0.245 0.000 1.487 42 c CB 0.503 43.025 42.510 0.020 0.000 2.165 42 c HN 0.853 nan 8.230 nan 0.000 0.483 43 R N 1.407 121.738 120.500 -0.283 0.000 2.474 43 R HA 0.605 4.947 4.340 0.003 0.000 0.295 43 R C 0.726 176.893 176.300 -0.222 0.000 0.980 43 R CA -0.118 55.812 56.100 -0.283 0.000 0.934 43 R CB 1.565 31.589 30.300 -0.461 0.000 1.101 43 R HN 0.913 nan 8.270 nan 0.000 0.469 44 G N 0.894 109.598 108.800 -0.160 0.000 2.773 44 G HA2 0.143 4.104 3.960 0.003 0.000 0.186 44 G HA3 0.143 4.104 3.960 0.003 0.000 0.186 44 G C -0.354 174.449 174.900 -0.162 0.000 1.411 44 G CA -0.421 44.559 45.100 -0.201 0.000 1.054 44 G HN 0.464 nan 8.290 nan 0.000 0.579 45 H N -0.199 118.896 119.070 0.042 0.000 2.546 45 H HA 0.451 5.008 4.556 0.002 0.000 0.365 45 H C 0.905 176.315 175.328 0.136 0.000 1.220 45 H CA 0.068 56.169 56.048 0.088 0.000 1.386 45 H CB 0.867 30.646 29.762 0.029 0.000 1.510 45 H HN 0.559 nan 8.280 nan 0.000 0.591 46 A N 0.682 123.651 122.820 0.248 0.000 2.561 46 A HA 0.443 4.764 4.320 0.003 0.000 0.234 46 A C 0.149 177.668 177.584 -0.109 0.000 1.055 46 A CA 0.721 52.696 52.037 -0.105 0.000 0.756 46 A CB -0.321 18.582 19.000 -0.162 0.000 0.986 46 A HN 0.842 nan 8.150 nan 0.000 0.505 47 A N 1.328 124.019 122.820 -0.215 0.000 2.599 47 A HA 0.767 5.088 4.320 0.003 0.000 0.294 47 A C 0.659 178.056 177.584 -0.313 0.000 1.055 47 A CA 0.293 52.204 52.037 -0.210 0.000 0.683 47 A CB -0.011 18.877 19.000 -0.186 0.000 1.278 47 A HN 2.859 nan 8.150 nan 0.000 0.412 48 G N 0.899 109.364 108.800 -0.559 0.000 2.634 48 G HA2 -0.238 3.724 3.960 0.003 0.000 0.309 48 G HA3 -0.238 3.724 3.960 0.003 0.000 0.309 48 G C 0.369 175.148 174.900 -0.200 0.000 1.265 48 G CA 1.506 46.055 45.100 -0.918 0.000 0.998 48 G HN 1.724 nan 8.290 nan 0.000 0.551 49 D N -1.154 119.191 120.400 -0.092 0.000 2.463 49 D HA 0.493 5.134 4.640 0.003 0.000 0.224 49 D C 0.255 176.552 176.300 -0.005 0.000 1.174 49 D CA 0.227 54.232 54.000 0.007 0.000 0.829 49 D CB 0.045 40.881 40.800 0.060 0.000 0.993 49 D HN 0.461 nan 8.370 nan 0.000 0.497 50 Y N -0.885 119.255 120.300 -0.266 0.000 3.008 50 Y HA 0.447 4.999 4.550 0.004 0.000 0.240 50 Y C -1.618 173.947 175.900 -0.558 0.000 2.352 50 Y CA -0.838 57.087 58.100 -0.293 0.000 0.930 50 Y CB 0.688 39.116 38.460 -0.054 0.000 2.099 50 Y HN -0.238 nan 8.280 nan 0.000 0.415 51 Y N 0.457 120.417 120.300 -0.567 0.000 2.562 51 Y HA 0.683 5.232 4.550 -0.002 0.000 0.345 51 Y C -0.042 175.818 175.900 -0.067 0.000 1.045 51 Y CA -1.270 56.608 58.100 -0.370 0.000 1.028 51 Y CB 1.518 39.651 38.460 -0.546 0.000 1.297 51 Y HN 0.602 nan 8.280 nan 0.000 0.463 52 A N 2.170 125.051 122.820 0.101 0.000 2.540 52 A HA 0.388 4.710 4.320 0.003 0.000 0.239 52 A C -1.077 176.569 177.584 0.105 0.000 1.061 52 A CA 0.430 52.499 52.037 0.053 0.000 0.758 52 A CB -0.681 18.313 19.000 -0.010 0.000 0.991 52 A HN 0.791 nan 8.150 nan 0.000 0.502 53 Y N -1.649 118.623 120.300 -0.047 0.000 2.638 53 Y HA 0.725 5.276 4.550 0.001 0.000 0.335 53 Y C -0.433 175.370 175.900 -0.161 0.000 1.155 53 Y CA -0.845 57.179 58.100 -0.127 0.000 1.046 53 Y CB 0.824 39.273 38.460 -0.018 0.000 1.303 53 Y HN 1.001 nan 8.280 nan 0.000 0.460 54 A N 1.047 123.794 122.820 -0.123 0.000 2.374 54 A HA 0.877 5.199 4.320 0.003 0.000 0.317 54 A C -1.140 176.308 177.584 -0.226 0.000 1.094 54 A CA -0.800 51.099 52.037 -0.231 0.000 0.765 54 A CB 1.499 20.384 19.000 -0.192 0.000 1.268 54 A HN 0.791 nan 8.150 nan 0.000 0.438 55 T N 1.494 115.879 114.554 -0.281 0.000 2.881 55 T HA 0.600 4.952 4.350 0.003 0.000 0.290 55 T C -1.318 173.077 174.700 -0.509 0.000 1.000 55 T CA 0.016 61.976 62.100 -0.233 0.000 0.978 55 T CB 0.451 69.425 68.868 0.177 0.000 0.997 55 T HN 0.328 nan 8.240 nan 0.000 0.443 56 F N 1.672 121.647 119.950 0.041 0.000 2.426 56 F HA 0.639 5.167 4.527 0.002 0.000 0.348 56 F C 0.925 176.605 175.800 -0.201 0.000 1.124 56 F CA -0.916 56.993 58.000 -0.152 0.000 1.008 56 F CB 1.459 40.320 39.000 -0.233 0.000 1.139 56 F HN 0.691 nan 8.300 nan 0.000 0.452 57 G N 2.314 111.052 108.800 -0.103 0.000 2.412 57 G HA2 0.645 4.607 3.960 0.003 0.000 0.318 57 G HA3 0.645 4.607 3.960 0.003 0.000 0.318 57 G C -1.536 173.176 174.900 -0.312 0.000 1.146 57 G CA -0.344 44.722 45.100 -0.057 0.000 0.882 57 G HN 0.373 nan 8.290 nan 0.000 0.501 58 F N -0.810 119.210 119.950 0.117 0.000 2.579 58 F HA 0.346 4.874 4.527 0.002 0.000 0.324 58 F C 1.872 177.741 175.800 0.115 0.000 1.058 58 F CA -0.431 57.624 58.000 0.091 0.000 0.944 58 F CB 2.195 41.234 39.000 0.065 0.000 1.245 58 F HN 0.574 nan 8.300 nan 0.000 0.477 59 T N -2.504 112.223 114.554 0.288 0.000 2.849 59 T HA 0.013 4.365 4.350 0.003 0.000 0.270 59 T C 0.584 175.408 174.700 0.206 0.000 1.066 59 T CA 1.284 63.526 62.100 0.236 0.000 1.130 59 T CB -0.373 68.628 68.868 0.221 0.000 0.864 59 T HN 0.633 nan 8.240 nan 0.000 0.481 60 S N -0.892 114.929 115.700 0.200 0.000 2.703 60 S HA 0.722 5.194 4.470 0.003 0.000 0.273 60 S C 0.836 175.505 174.600 0.115 0.000 1.178 60 S CA -0.442 57.843 58.200 0.142 0.000 0.838 60 S CB 0.993 64.256 63.200 0.105 0.000 1.178 60 S HN 0.335 nan 8.310 nan 0.000 0.494 61 A N 0.094 122.957 122.820 0.072 0.000 2.206 61 A HA 0.659 4.980 4.320 0.003 0.000 0.211 61 A C 1.285 178.868 177.584 -0.002 0.000 1.158 61 A CA 0.672 52.729 52.037 0.032 0.000 0.761 61 A CB -1.388 17.631 19.000 0.031 0.000 0.801 61 A HN 1.566 nan 8.150 nan 0.000 0.473 62 A N -0.842 121.987 122.820 0.015 0.000 2.507 62 A HA 0.463 4.785 4.320 0.003 0.000 0.235 62 A C 1.596 179.157 177.584 -0.038 0.000 1.070 62 A CA 0.347 52.384 52.037 0.000 0.000 0.768 62 A CB 0.035 19.049 19.000 0.023 0.000 1.011 62 A HN 1.148 nan 8.150 nan 0.000 0.502 63 A N 0.884 123.679 122.820 -0.042 0.000 2.015 63 A HA -0.057 4.264 4.320 0.003 0.000 0.219 63 A C 1.229 178.775 177.584 -0.063 0.000 1.163 63 A CA 1.764 53.759 52.037 -0.070 0.000 0.646 63 A CB -0.482 18.488 19.000 -0.049 0.000 0.806 63 A HN 0.878 nan 8.150 nan 0.000 0.448 64 D N -0.140 120.248 120.400 -0.021 0.000 2.325 64 D HA 0.418 5.059 4.640 0.003 0.000 0.225 64 D C 0.616 176.940 176.300 0.040 0.000 1.096 64 D CA 0.329 54.332 54.000 0.005 0.000 0.844 64 D CB -0.651 40.160 40.800 0.018 0.000 0.925 64 D HN 0.374 nan 8.370 nan 0.000 0.513 65 A N 0.515 123.356 122.820 0.035 0.000 2.448 65 A HA 0.337 4.658 4.320 0.003 0.000 0.239 65 A C 0.356 178.079 177.584 0.232 0.000 1.080 65 A CA -0.068 52.044 52.037 0.125 0.000 0.779 65 A CB 0.363 19.440 19.000 0.128 0.000 1.026 65 A HN 0.170 nan 8.150 nan 0.000 0.499 66 K N 0.202 120.769 120.400 0.277 0.000 2.267 66 K HA 0.505 4.826 4.320 0.003 0.000 0.246 66 K C -1.104 175.542 176.600 0.077 0.000 0.954 66 K CA -0.883 55.531 56.287 0.211 0.000 0.824 66 K CB 2.130 34.703 32.500 0.121 0.000 1.167 66 K HN 0.378 nan 8.250 nan 0.000 0.431 67 V N 3.390 123.206 119.914 -0.163 0.000 2.458 67 V HA -0.073 4.049 4.120 0.003 0.000 0.287 67 V C 0.404 176.274 176.094 -0.372 0.000 1.009 67 V CA 0.707 62.699 62.300 -0.513 0.000 1.091 67 V CB 0.055 31.557 31.823 -0.535 0.000 0.960 67 V HN 0.904 nan 8.190 nan 0.000 0.476 68 D N 2.087 122.383 120.400 -0.173 0.000 2.469 68 D HA 0.141 4.782 4.640 0.003 0.000 0.213 68 D C 0.422 177.038 176.300 0.527 0.000 1.135 68 D CA 0.036 54.097 54.000 0.101 0.000 0.834 68 D CB 0.767 41.659 40.800 0.152 0.000 1.009 68 D HN 0.427 nan 8.370 nan 0.000 0.507 69 S N -0.616 115.299 115.700 0.358 0.000 2.603 69 S HA 0.515 4.986 4.470 0.003 0.000 0.274 69 S C -1.744 172.954 174.600 0.163 0.000 1.168 69 S CA -0.830 57.617 58.200 0.411 0.000 0.963 69 S CB 0.940 64.279 63.200 0.233 0.000 1.078 69 S HN 0.061 nan 8.310 nan 0.000 0.477 70 K N 2.608 123.131 120.400 0.205 0.000 2.426 70 K HA 0.678 4.999 4.320 0.003 0.000 0.254 70 K C -1.154 175.604 176.600 0.262 0.000 0.936 70 K CA -0.715 55.631 56.287 0.098 0.000 0.801 70 K CB 2.065 34.469 32.500 -0.160 0.000 1.139 70 K HN 0.495 nan 8.250 nan 0.000 0.424 71 S N 2.006 117.824 115.700 0.196 0.000 2.548 71 S HA 0.488 4.959 4.470 0.003 0.000 0.286 71 S C -1.412 173.233 174.600 0.074 0.000 1.098 71 S CA -0.925 57.406 58.200 0.217 0.000 0.930 71 S CB 1.851 65.168 63.200 0.194 0.000 1.070 71 S HN 0.619 nan 8.310 nan 0.000 0.480 72 Q N 0.278 120.026 119.800 -0.087 0.000 2.391 72 Q HA 0.647 4.989 4.340 0.003 0.000 0.279 72 Q C -1.851 173.852 176.000 -0.495 0.000 1.028 72 Q CA -0.745 54.733 55.803 -0.542 0.000 0.836 72 Q CB 1.160 29.272 28.738 -1.043 0.000 1.414 72 Q HN 0.524 nan 8.270 nan 0.000 0.397 73 E N 1.303 121.004 120.200 -0.832 0.000 2.248 73 E HA 0.417 4.769 4.350 0.003 0.000 0.267 73 E C -0.778 175.638 176.600 -0.307 0.000 0.877 73 E CA -1.046 55.063 56.400 -0.486 0.000 0.759 73 E CB 1.356 30.830 29.700 -0.376 0.000 1.182 73 E HN 0.657 nan 8.360 nan 0.000 0.418 74 K N 1.299 121.652 120.400 -0.078 0.000 3.341 74 K HA -0.202 4.119 4.320 0.003 0.000 0.305 74 K C 0.594 177.193 176.600 -0.002 0.000 1.270 74 K CA 0.546 56.842 56.287 0.014 0.000 0.897 74 K CB -1.224 31.223 32.500 -0.089 0.000 1.264 74 K HN 0.653 nan 8.250 nan 0.000 0.468 75 L N -0.476 120.677 121.223 -0.117 0.000 2.354 75 L HA 0.152 4.494 4.340 0.003 0.000 0.212 75 L C 0.987 177.804 176.870 -0.088 0.000 1.091 75 L CA 0.462 55.225 54.840 -0.128 0.000 0.828 75 L CB 0.200 42.093 42.059 -0.277 0.000 0.973 75 L HN 0.018 nan 8.230 nan 0.000 0.461 76 L N -0.011 121.133 121.223 -0.132 0.000 2.341 76 L HA 0.611 4.953 4.340 0.003 0.000 0.278 76 L C -0.251 176.396 176.870 -0.372 0.000 1.005 76 L CA -0.508 54.233 54.840 -0.165 0.000 0.818 76 L CB 1.947 43.916 42.059 -0.150 0.000 1.259 76 L HN -0.105 nan 8.230 nan 0.000 0.418 77 A N 4.376 126.921 122.820 -0.458 0.000 2.306 77 A HA 0.839 5.161 4.320 0.003 0.000 0.314 77 A C -2.441 174.805 177.584 -0.564 0.000 1.164 77 A CA -1.449 50.032 52.037 -0.927 0.000 0.822 77 A CB 0.374 19.055 19.000 -0.532 0.000 1.130 77 A HN 0.428 nan 8.150 nan 0.000 0.496 78 P HA 0.129 nan 4.420 nan 0.000 0.275 78 P C 0.804 178.011 177.300 -0.155 0.000 1.227 78 P CA -0.003 62.959 63.100 -0.229 0.000 0.781 78 P CB 1.183 32.823 31.700 -0.100 0.000 0.906 79 S N 2.030 117.688 115.700 -0.070 0.000 2.406 79 S HA 0.110 4.581 4.470 0.003 0.000 0.228 79 S C 0.907 175.493 174.600 -0.024 0.000 1.020 79 S CA 0.621 58.795 58.200 -0.044 0.000 0.965 79 S CB -0.320 62.870 63.200 -0.017 0.000 0.798 79 S HN 0.663 nan 8.310 nan 0.000 0.488 80 A N 1.664 124.481 122.820 -0.005 0.000 2.969 80 A HA 0.601 4.922 4.320 0.003 0.000 0.303 80 A C -3.335 174.271 177.584 0.037 0.000 1.198 80 A CA -1.202 50.843 52.037 0.013 0.000 0.819 80 A CB 0.662 19.672 19.000 0.018 0.000 1.385 80 A HN 0.243 nan 8.150 nan 0.000 0.479 81 P HA 0.290 nan 4.420 nan 0.000 0.276 81 P C 0.681 178.032 177.300 0.085 0.000 1.264 81 P CA 0.373 63.529 63.100 0.092 0.000 0.769 81 P CB 0.931 32.698 31.700 0.112 0.000 0.840 82 T N -0.193 114.412 114.554 0.085 0.000 3.262 82 T HA 0.176 4.527 4.350 0.003 0.000 0.300 82 T C 0.287 175.034 174.700 0.078 0.000 0.959 82 T CA -0.363 61.780 62.100 0.072 0.000 0.936 82 T CB -0.446 68.455 68.868 0.055 0.000 1.169 82 T HN 0.075 nan 8.240 nan 0.000 0.532 83 L N 4.275 125.554 121.223 0.094 0.000 2.514 83 L HA 0.521 4.862 4.340 0.003 0.000 0.280 83 L C 0.308 177.232 176.870 0.090 0.000 1.223 83 L CA 1.080 55.978 54.840 0.097 0.000 0.864 83 L CB 0.533 42.654 42.059 0.103 0.000 1.118 83 L HN 0.586 nan 8.230 nan 0.000 0.494 84 T N 1.613 116.222 114.554 0.092 0.000 2.887 84 T HA 0.338 4.689 4.350 0.003 0.000 0.292 84 T C 0.618 175.378 174.700 0.099 0.000 1.087 84 T CA -0.483 61.665 62.100 0.080 0.000 1.009 84 T CB 0.841 69.748 68.868 0.065 0.000 1.203 84 T HN 0.557 nan 8.240 nan 0.000 0.518 85 L N 1.390 122.656 121.223 0.071 0.000 2.127 85 L HA 0.163 4.504 4.340 0.003 0.000 0.211 85 L C 2.628 179.576 176.870 0.131 0.000 1.089 85 L CA 2.537 57.424 54.840 0.079 0.000 0.757 85 L CB -1.391 40.687 42.059 0.032 0.000 0.899 85 L HN 0.930 nan 8.230 nan 0.000 0.434 86 A N -0.590 122.284 122.820 0.089 0.000 1.873 86 A HA -0.183 4.138 4.320 0.003 0.000 0.215 86 A C 2.307 179.934 177.584 0.072 0.000 1.186 86 A CA 1.732 53.811 52.037 0.071 0.000 0.616 86 A CB -0.442 18.586 19.000 0.046 0.000 0.823 86 A HN 0.499 nan 8.150 nan 0.000 0.442 87 K N -1.437 119.011 120.400 0.080 0.000 2.057 87 K HA -0.114 4.207 4.320 0.003 0.000 0.207 87 K C 1.795 178.438 176.600 0.071 0.000 1.049 87 K CA 1.477 57.802 56.287 0.064 0.000 0.931 87 K CB -0.383 32.158 32.500 0.068 0.000 0.714 87 K HN 0.498 nan 8.250 nan 0.000 0.440 88 F N 3.032 122.971 119.950 -0.019 0.000 2.126 88 F HA -0.224 4.305 4.527 0.003 0.000 0.299 88 F C 1.659 177.426 175.800 -0.056 0.000 1.096 88 F CA 1.492 59.469 58.000 -0.039 0.000 1.255 88 F CB -0.158 38.818 39.000 -0.039 0.000 0.997 88 F HN 0.027 nan 8.300 nan 0.000 0.479 89 N N 0.019 118.754 118.700 0.059 0.000 2.459 89 N HA -0.115 4.627 4.740 0.003 0.000 0.181 89 N C 1.559 176.992 175.510 -0.129 0.000 1.046 89 N CA 0.693 53.718 53.050 -0.040 0.000 0.904 89 N CB -0.281 38.242 38.487 0.060 0.000 0.964 89 N HN 0.473 nan 8.380 nan 0.000 0.444 90 Q N 0.093 119.825 119.800 -0.113 0.000 2.398 90 Q HA 0.124 4.466 4.340 0.003 0.000 0.204 90 Q C 0.112 176.019 176.000 -0.154 0.000 0.932 90 Q CA 0.038 55.779 55.803 -0.104 0.000 0.916 90 Q CB 0.340 29.046 28.738 -0.055 0.000 1.024 90 Q HN 0.102 nan 8.270 nan 0.000 0.504 91 V N 2.787 122.556 119.914 -0.241 0.000 2.585 91 V HA 0.098 4.219 4.120 0.003 0.000 0.296 91 V C 0.578 176.486 176.094 -0.310 0.000 1.035 91 V CA 0.387 62.519 62.300 -0.280 0.000 1.084 91 V CB 0.744 32.328 31.823 -0.397 0.000 0.953 91 V HN 0.294 nan 8.190 nan 0.000 0.483 92 T N 1.464 115.871 114.554 -0.246 0.000 2.893 92 T HA 0.597 4.948 4.350 0.003 0.000 0.293 92 T C -0.621 173.934 174.700 -0.242 0.000 1.027 92 T CA -0.785 61.175 62.100 -0.233 0.000 0.988 92 T CB 1.513 70.286 68.868 -0.159 0.000 1.043 92 T HN 0.273 nan 8.240 nan 0.000 0.461 93 V N 2.850 122.609 119.914 -0.259 0.000 2.720 93 V HA 0.388 4.509 4.120 0.003 0.000 0.307 93 V C 1.833 177.823 176.094 -0.173 0.000 1.071 93 V CA 1.931 64.077 62.300 -0.257 0.000 1.199 93 V CB 0.171 31.856 31.823 -0.230 0.000 0.900 93 V HN 1.586 nan 8.190 nan 0.000 0.494 94 G N 3.818 112.525 108.800 -0.154 0.000 2.213 94 G HA2 -0.230 3.731 3.960 0.003 0.000 0.226 94 G HA3 -0.230 3.731 3.960 0.003 0.000 0.226 94 G C 0.229 175.096 174.900 -0.056 0.000 0.992 94 G CA 0.102 45.150 45.100 -0.087 0.000 0.632 94 G HN 0.540 nan 8.290 nan 0.000 0.511 95 M N 2.483 122.039 119.600 -0.073 0.000 2.252 95 M HA 0.345 4.827 4.480 0.003 0.000 0.333 95 M C 1.623 177.964 176.300 0.069 0.000 1.111 95 M CA 0.974 56.263 55.300 -0.019 0.000 1.140 95 M CB 0.471 33.048 32.600 -0.038 0.000 1.538 95 M HN 0.503 nan 8.290 nan 0.000 0.448 96 T N -0.710 113.892 114.554 0.080 0.000 2.788 96 T HA 0.198 4.550 4.350 0.003 0.000 0.287 96 T C 0.974 175.783 174.700 0.183 0.000 1.007 96 T CA -0.650 61.520 62.100 0.116 0.000 1.005 96 T CB 0.922 69.818 68.868 0.046 0.000 1.012 96 T HN 0.817 nan 8.240 nan 0.000 0.530 97 R N 0.513 121.055 120.500 0.070 0.000 2.091 97 R HA -0.112 4.229 4.340 0.003 0.000 0.238 97 R C 2.514 178.811 176.300 -0.005 0.000 1.136 97 R CA 1.651 57.686 56.100 -0.108 0.000 0.959 97 R CB -1.095 28.968 30.300 -0.395 0.000 0.856 97 R HN 0.824 nan 8.270 nan 0.000 0.437 98 A N 0.725 123.542 122.820 -0.006 0.000 1.883 98 A HA -0.237 4.084 4.320 0.003 0.000 0.217 98 A C 2.096 179.696 177.584 0.026 0.000 1.186 98 A CA 1.691 53.731 52.037 0.006 0.000 0.624 98 A CB -0.580 18.421 19.000 0.001 0.000 0.822 98 A HN 0.551 nan 8.150 nan 0.000 0.444 99 Q N -0.605 119.217 119.800 0.036 0.000 2.124 99 Q HA -0.111 4.230 4.340 0.003 0.000 0.202 99 Q C 2.155 178.178 176.000 0.038 0.000 0.977 99 Q CA 1.603 57.423 55.803 0.029 0.000 0.850 99 Q CB -0.350 28.399 28.738 0.019 0.000 0.901 99 Q HN 0.511 nan 8.270 nan 0.000 0.429 100 V N 1.088 121.052 119.914 0.083 0.000 2.295 100 V HA -0.264 3.857 4.120 0.003 0.000 0.246 100 V C 2.187 178.330 176.094 0.080 0.000 1.049 100 V CA 1.567 63.924 62.300 0.096 0.000 1.024 100 V CB -0.527 31.445 31.823 0.247 0.000 0.648 100 V HN 0.347 nan 8.190 nan 0.000 0.447 101 L N 0.204 121.474 121.223 0.078 0.000 2.042 101 L HA -0.176 4.166 4.340 0.003 0.000 0.210 101 L C 2.714 179.610 176.870 0.042 0.000 1.076 101 L CA 1.620 56.495 54.840 0.059 0.000 0.749 101 L CB -0.819 41.264 42.059 0.040 0.000 0.893 101 L HN 0.368 nan 8.230 nan 0.000 0.432 102 A N -0.636 122.203 122.820 0.031 0.000 1.972 102 A HA -0.174 4.148 4.320 0.003 0.000 0.219 102 A C 2.332 179.929 177.584 0.021 0.000 1.169 102 A CA 2.242 54.292 52.037 0.023 0.000 0.635 102 A CB -0.705 18.304 19.000 0.015 0.000 0.810 102 A HN 0.413 nan 8.150 nan 0.000 0.446 103 T N -0.646 113.920 114.554 0.020 0.000 2.894 103 T HA -0.016 4.335 4.350 0.003 0.000 0.258 103 T C 1.812 176.527 174.700 0.025 0.000 1.043 103 T CA 1.600 63.707 62.100 0.011 0.000 1.141 103 T CB -0.284 68.576 68.868 -0.013 0.000 0.873 103 T HN 0.613 nan 8.240 nan 0.000 0.449 104 V N -1.290 118.648 119.914 0.040 0.000 3.506 104 V HA 0.625 4.746 4.120 0.003 0.000 0.263 104 V C 0.840 176.971 176.094 0.063 0.000 1.203 104 V CA 0.286 62.622 62.300 0.060 0.000 1.133 104 V CB -0.826 31.044 31.823 0.079 0.000 0.802 104 V HN 0.553 nan 8.190 nan 0.000 0.459 105 G N 0.510 109.342 108.800 0.053 0.000 3.363 105 G HA2 -0.091 3.870 3.960 0.003 0.000 0.685 105 G HA3 -0.091 3.870 3.960 0.003 0.000 0.685 105 G C -0.214 174.717 174.900 0.051 0.000 1.199 105 G CA -0.006 45.124 45.100 0.050 0.000 0.946 105 G HN 0.103 nan 8.290 nan 0.000 0.558 106 Q N 0.701 120.525 119.800 0.040 0.000 2.234 106 Q HA -0.067 4.274 4.340 0.003 0.000 0.206 106 Q C 2.165 178.189 176.000 0.040 0.000 0.980 106 Q CA 1.910 57.736 55.803 0.037 0.000 0.869 106 Q CB 0.073 28.827 28.738 0.028 0.000 0.912 106 Q HN 1.219 nan 8.270 nan 0.000 0.436 107 G N -0.706 108.119 108.800 0.041 0.000 3.690 107 G HA2 0.156 4.117 3.960 0.003 0.000 0.283 107 G HA3 0.156 4.117 3.960 0.003 0.000 0.283 107 G C 0.847 175.781 174.900 0.057 0.000 1.057 107 G CA -0.224 44.900 45.100 0.039 0.000 0.821 107 G HN 0.104 nan 8.290 nan 0.000 0.526 108 S N -0.408 115.339 115.700 0.079 0.000 2.501 108 S HA 0.108 4.580 4.470 0.003 0.000 0.220 108 S C 0.771 175.470 174.600 0.165 0.000 0.997 108 S CA 0.009 58.280 58.200 0.118 0.000 0.919 108 S CB 0.134 63.395 63.200 0.102 0.000 0.778 108 S HN 0.443 nan 8.310 nan 0.000 0.523 109 c N 1.821 120.499 118.600 0.130 0.000 2.529 109 c HA 0.797 5.369 4.570 0.003 0.000 0.329 109 c C 0.619 174.796 174.090 0.146 0.000 1.194 109 c CA -1.030 55.383 56.329 0.139 0.000 1.779 109 c CB 1.349 43.934 42.510 0.124 0.000 2.322 109 c HN 0.502 nan 8.230 nan 0.000 0.500 110 T N -1.319 113.346 114.554 0.185 0.000 2.926 110 T HA 0.585 4.936 4.350 0.003 0.000 0.289 110 T C -0.562 174.252 174.700 0.190 0.000 1.054 110 T CA -0.384 61.804 62.100 0.147 0.000 1.015 110 T CB 1.298 70.228 68.868 0.102 0.000 1.167 110 T HN 0.526 nan 8.240 nan 0.000 0.526 111 T N 2.409 117.081 114.554 0.196 0.000 2.727 111 T HA 0.156 4.508 4.350 0.003 0.000 0.298 111 T C 0.037 174.926 174.700 0.314 0.000 0.942 111 T CA -0.547 61.716 62.100 0.271 0.000 0.997 111 T CB 0.367 69.409 68.868 0.289 0.000 0.917 111 T HN 0.671 nan 8.240 nan 0.000 0.487 112 W N 4.386 125.768 121.300 0.138 0.000 2.441 112 W HA 0.150 4.812 4.660 0.003 0.000 0.302 112 W C 0.700 177.286 176.519 0.111 0.000 1.191 112 W CA 0.575 57.970 57.345 0.084 0.000 1.327 112 W CB -0.358 29.154 29.460 0.086 0.000 1.128 112 W HN 0.596 nan 8.180 nan 0.000 0.522 113 S N -0.179 115.710 115.700 0.315 0.000 2.541 113 S HA 0.516 4.987 4.470 0.003 0.000 0.271 113 S C -1.327 173.410 174.600 0.230 0.000 1.133 113 S CA -0.850 57.465 58.200 0.191 0.000 0.876 113 S CB 2.528 65.704 63.200 -0.041 0.000 1.105 113 S HN 0.170 nan 8.310 nan 0.000 0.470 114 E N 1.648 122.013 120.200 0.276 0.000 2.281 114 E HA 0.437 4.788 4.350 0.003 0.000 0.266 114 E C -2.174 174.582 176.600 0.260 0.000 0.893 114 E CA -0.654 55.884 56.400 0.229 0.000 0.798 114 E CB 1.585 31.499 29.700 0.357 0.000 1.245 114 E HN 0.779 nan 8.360 nan 0.000 0.410 115 Y N 4.298 124.502 120.300 -0.161 0.000 2.406 115 Y HA 0.437 4.989 4.550 0.003 0.000 0.340 115 Y C -1.858 173.820 175.900 -0.370 0.000 0.975 115 Y CA -0.875 57.158 58.100 -0.112 0.000 1.056 115 Y CB 1.332 39.785 38.460 -0.011 0.000 1.210 115 Y HN 0.498 nan 8.280 nan 0.000 0.448 116 Y N 7.905 128.000 120.300 -0.342 0.000 2.721 116 Y HA 0.302 4.853 4.550 0.002 0.000 0.328 116 Y C -1.856 173.690 175.900 -0.590 0.000 1.003 116 Y CA -2.364 55.506 58.100 -0.383 0.000 1.275 116 Y CB 0.923 39.347 38.460 -0.059 0.000 1.097 116 Y HN 0.532 nan 8.280 nan 0.000 0.514 117 P HA -0.102 nan 4.420 nan 0.000 0.230 117 P C 0.767 178.020 177.300 -0.079 0.000 1.158 117 P CA 1.079 63.881 63.100 -0.497 0.000 0.769 117 P CB 0.503 32.011 31.700 -0.320 0.000 0.807 118 A N -1.773 121.033 122.820 -0.024 0.000 2.564 118 A HA 0.169 4.490 4.320 0.003 0.000 0.279 118 A C 0.179 177.795 177.584 0.053 0.000 1.232 118 A CA -0.658 51.396 52.037 0.027 0.000 0.950 118 A CB -0.966 18.034 19.000 -0.000 0.000 1.138 118 A HN 0.027 nan 8.150 nan 0.000 0.526 119 Y N 1.777 122.081 120.300 0.006 0.000 2.969 119 Y HA 0.070 4.622 4.550 0.003 0.000 0.339 119 Y C -1.113 174.786 175.900 -0.000 0.000 1.272 119 Y CA -0.225 57.872 58.100 -0.004 0.000 1.577 119 Y CB 0.780 39.275 38.460 0.057 0.000 1.234 119 Y HN 0.258 nan 8.280 nan 0.000 0.590 120 P HA -0.021 nan 4.420 nan 0.000 0.241 120 P C 0.017 176.917 177.300 -0.667 0.000 1.191 120 P CA 0.418 62.746 63.100 -1.287 0.000 0.771 120 P CB 0.171 31.390 31.700 -0.801 0.000 0.929 121 S N 0.506 116.011 115.700 -0.325 0.000 2.562 121 S HA 0.124 4.596 4.470 0.003 0.000 0.281 121 S C 1.328 175.854 174.600 -0.124 0.000 1.333 121 S CA 0.207 58.293 58.200 -0.190 0.000 1.052 121 S CB 0.154 63.295 63.200 -0.098 0.000 0.884 121 S HN 0.265 nan 8.310 nan 0.000 0.506 122 T N 1.996 116.498 114.554 -0.085 0.000 3.107 122 T HA 0.395 4.747 4.350 0.003 0.000 0.249 122 T C 0.636 175.392 174.700 0.093 0.000 1.096 122 T CA 0.166 62.308 62.100 0.070 0.000 1.012 122 T CB -0.288 68.593 68.868 0.022 0.000 0.977 122 T HN 0.820 nan 8.240 nan 0.000 0.527 123 A N 0.904 123.738 122.820 0.024 0.000 2.548 123 A HA 0.518 4.839 4.320 0.003 0.000 0.247 123 A C 1.688 179.275 177.584 0.005 0.000 1.067 123 A CA 0.236 52.279 52.037 0.011 0.000 0.757 123 A CB -1.116 17.882 19.000 -0.004 0.000 0.996 123 A HN 1.459 nan 8.150 nan 0.000 0.504 124 G N 1.144 109.943 108.800 -0.001 0.000 2.148 124 G HA2 -0.104 3.857 3.960 0.003 0.000 0.254 124 G HA3 -0.104 3.857 3.960 0.003 0.000 0.254 124 G C 0.514 175.375 174.900 -0.065 0.000 0.981 124 G CA 0.227 45.316 45.100 -0.019 0.000 0.670 124 G HN 2.119 nan 8.290 nan 0.000 0.528 125 V N 2.241 122.108 119.914 -0.079 0.000 2.584 125 V HA 0.473 4.595 4.120 0.003 0.000 0.303 125 V C 1.002 177.016 176.094 -0.133 0.000 1.035 125 V CA 1.491 63.650 62.300 -0.234 0.000 1.172 125 V CB 0.682 32.356 31.823 -0.249 0.000 0.896 125 V HN 1.231 nan 8.190 nan 0.000 0.486 126 T N 5.657 120.131 114.554 -0.134 0.000 2.855 126 T HA 0.697 5.048 4.350 0.003 0.000 0.281 126 T C -0.880 173.857 174.700 0.061 0.000 1.007 126 T CA -0.837 61.288 62.100 0.042 0.000 1.009 126 T CB 1.634 70.575 68.868 0.122 0.000 0.983 126 T HN 0.859 nan 8.240 nan 0.000 0.455 127 L N 1.860 123.196 121.223 0.189 0.000 2.436 127 L HA 0.706 5.048 4.340 0.003 0.000 0.268 127 L C -0.888 176.229 176.870 0.412 0.000 0.974 127 L CA -0.225 54.756 54.840 0.234 0.000 0.826 127 L CB 2.497 44.645 42.059 0.148 0.000 1.291 127 L HN 0.856 nan 8.230 nan 0.000 0.406 128 S N 5.248 121.174 115.700 0.377 0.000 2.449 128 S HA 0.702 5.173 4.470 0.003 0.000 0.310 128 S C -0.663 174.273 174.600 0.559 0.000 1.096 128 S CA -0.527 57.995 58.200 0.538 0.000 1.095 128 S CB 1.078 64.522 63.200 0.406 0.000 1.007 128 S HN 0.512 nan 8.310 nan 0.000 0.474 129 L N 2.954 124.547 121.223 0.618 0.000 2.322 129 L HA 0.535 4.876 4.340 0.003 0.000 0.279 129 L C 0.216 177.379 176.870 0.488 0.000 1.036 129 L CA -0.624 54.503 54.840 0.479 0.000 0.807 129 L CB 1.671 43.972 42.059 0.403 0.000 1.226 129 L HN 0.655 nan 8.230 nan 0.000 0.433 130 S N 0.961 116.827 115.700 0.277 0.000 2.433 130 S HA 0.602 5.073 4.470 0.003 0.000 0.310 130 S C -0.584 173.765 174.600 -0.418 0.000 1.097 130 S CA -0.781 57.379 58.200 -0.066 0.000 1.103 130 S CB 1.092 64.165 63.200 -0.212 0.000 0.992 130 S HN 0.543 nan 8.310 nan 0.000 0.469 131 c N 3.243 121.493 118.600 -0.582 0.000 2.507 131 c HA 0.797 5.368 4.570 0.003 0.000 0.319 131 c C -0.743 172.912 174.090 -0.725 0.000 1.208 131 c CA -0.813 55.242 56.329 -0.458 0.000 1.619 131 c CB 0.143 42.623 42.510 -0.050 0.000 2.230 131 c HN 0.900 nan 8.230 nan 0.000 0.492 132 F N 1.400 121.358 119.950 0.012 0.000 2.551 132 F HA 0.448 4.977 4.527 0.003 0.000 0.316 132 F C 0.311 176.130 175.800 0.032 0.000 1.089 132 F CA -0.715 57.281 58.000 -0.006 0.000 0.915 132 F CB 1.153 40.119 39.000 -0.056 0.000 1.186 132 F HN 0.615 nan 8.300 nan 0.000 0.456 133 D N 0.281 120.812 120.400 0.217 0.000 2.411 133 D HA 0.140 4.782 4.640 0.003 0.000 0.251 133 D C 1.119 177.509 176.300 0.149 0.000 1.201 133 D CA -0.518 53.574 54.000 0.153 0.000 0.996 133 D CB 0.444 41.315 40.800 0.118 0.000 1.101 133 D HN 0.268 nan 8.370 nan 0.000 0.504 134 V N 0.011 119.988 119.914 0.105 0.000 2.317 134 V HA -0.242 3.879 4.120 0.003 0.000 0.251 134 V C 0.889 177.034 176.094 0.085 0.000 1.065 134 V CA 2.340 64.690 62.300 0.084 0.000 1.049 134 V CB -0.570 31.291 31.823 0.063 0.000 0.651 134 V HN 0.601 nan 8.190 nan 0.000 0.450 135 D N -0.758 119.698 120.400 0.094 0.000 2.501 135 D HA 0.227 4.868 4.640 0.003 0.000 0.226 135 D C 1.661 178.035 176.300 0.124 0.000 1.198 135 D CA 0.752 54.806 54.000 0.090 0.000 0.830 135 D CB 0.604 41.447 40.800 0.072 0.000 1.014 135 D HN 0.391 nan 8.370 nan 0.000 0.496 136 G N -0.191 108.710 108.800 0.169 0.000 2.430 136 G HA2 -0.174 3.787 3.960 0.003 0.000 0.216 136 G HA3 -0.174 3.787 3.960 0.003 0.000 0.216 136 G C 0.356 175.387 174.900 0.219 0.000 1.146 136 G CA 0.163 45.417 45.100 0.255 0.000 0.793 136 G HN 0.255 nan 8.290 nan 0.000 0.537 137 Y N 2.024 122.223 120.300 -0.168 0.000 2.350 137 Y HA 0.576 5.129 4.550 0.004 0.000 0.340 137 Y C 0.018 175.850 175.900 -0.113 0.000 1.006 137 Y CA -0.878 56.960 58.100 -0.437 0.000 1.166 137 Y CB 1.147 39.077 38.460 -0.884 0.000 1.168 137 Y HN 0.003 nan 8.280 nan 0.000 0.502 141 G N 1.381 109.973 108.800 -0.346 0.000 2.179 141 G HA2 -0.208 3.753 3.960 0.003 0.000 0.260 141 G HA3 -0.208 3.753 3.960 0.003 0.000 0.260 141 G C -0.139 174.185 174.900 -0.960 0.000 0.977 141 G CA 0.110 44.840 45.100 -0.616 0.000 0.641 141 G HN 0.674 nan 8.290 nan 0.000 0.533 142 F N 1.623 121.343 119.950 -0.382 0.000 2.303 142 F HA 0.530 5.057 4.527 -0.001 0.000 0.368 142 F C 0.770 176.484 175.800 -0.142 0.000 1.105 142 F CA -1.096 56.707 58.000 -0.329 0.000 1.153 142 F CB 0.448 39.333 39.000 -0.191 0.000 1.362 142 F HN 0.140 nan 8.300 nan 0.000 0.511 143 Y N 2.324 122.665 120.300 0.067 0.000 2.359 143 Y HA 0.286 4.838 4.550 0.004 0.000 0.330 143 Y C 0.842 176.816 175.900 0.123 0.000 1.143 143 Y CA -0.922 57.235 58.100 0.095 0.000 1.318 143 Y CB 0.694 39.248 38.460 0.158 0.000 1.234 143 Y HN 0.319 nan 8.280 nan 0.000 0.522 144 R N 2.405 123.080 120.500 0.292 0.000 4.017 144 R HA 0.326 4.668 4.340 0.003 0.000 0.272 144 R C -0.272 176.147 176.300 0.199 0.000 1.516 144 R CA -0.251 55.967 56.100 0.197 0.000 1.519 144 R CB 0.092 30.475 30.300 0.139 0.000 1.422 144 R HN 0.956 nan 8.270 nan 0.000 0.719 145 G N 0.933 109.872 108.800 0.232 0.000 3.238 145 G HA2 -0.173 3.789 3.960 0.003 0.000 0.684 145 G HA3 -0.173 3.789 3.960 0.003 0.000 0.684 145 G C -0.417 174.607 174.900 0.206 0.000 1.156 145 G CA -0.260 44.957 45.100 0.194 0.000 1.048 145 G HN 0.439 nan 8.290 nan 0.000 0.462 146 S N 0.625 116.458 115.700 0.221 0.000 2.685 146 S HA 1.082 5.554 4.470 0.003 0.000 0.282 146 S C -0.027 174.693 174.600 0.199 0.000 1.159 146 S CA 0.129 58.387 58.200 0.097 0.000 0.833 146 S CB 2.401 65.600 63.200 -0.001 0.000 1.151 146 S HN 2.499 nan 8.310 nan 0.000 0.485 147 A N 0.395 123.288 122.820 0.121 0.000 2.556 147 A HA 0.741 5.063 4.320 0.003 0.000 0.294 147 A C -1.384 176.466 177.584 0.442 0.000 1.091 147 A CA -0.663 51.531 52.037 0.262 0.000 0.704 147 A CB 1.201 20.327 19.000 0.210 0.000 1.300 147 A HN 1.063 nan 8.150 nan 0.000 0.406 148 H N 1.629 121.002 119.070 0.506 0.000 2.539 148 H HA 0.671 5.229 4.556 0.003 0.000 0.332 148 H C -1.677 173.969 175.328 0.530 0.000 1.031 148 H CA -0.699 55.734 56.048 0.641 0.000 1.206 148 H CB 0.716 31.041 29.762 0.938 0.000 1.446 148 H HN 0.530 nan 8.280 nan 0.000 0.496 149 L N 6.293 127.770 121.223 0.423 0.000 2.325 149 L HA 0.343 4.684 4.340 0.003 0.000 0.281 149 L C -1.195 175.715 176.870 0.067 0.000 1.004 149 L CA -0.952 53.901 54.840 0.022 0.000 0.823 149 L CB 1.156 43.238 42.059 0.039 0.000 1.236 149 L HN 0.614 nan 8.230 nan 0.000 0.415 150 W N 2.732 123.785 121.300 -0.412 0.000 2.761 150 W HA 0.842 5.503 4.660 0.003 0.000 0.340 150 W C -1.729 174.547 176.519 -0.404 0.000 1.072 150 W CA -0.976 56.228 57.345 -0.234 0.000 1.215 150 W CB 0.656 29.991 29.460 -0.208 0.000 1.420 150 W HN 0.067 nan 8.180 nan 0.000 0.519 151 F N 1.130 121.183 119.950 0.172 0.000 2.588 151 F HA 0.725 5.254 4.527 0.002 0.000 0.314 151 F C 0.033 175.887 175.800 0.090 0.000 1.069 151 F CA -1.192 56.846 58.000 0.063 0.000 0.931 151 F CB 2.795 41.817 39.000 0.037 0.000 1.260 151 F HN 0.248 nan 8.300 nan 0.000 0.465 152 T N 0.774 115.472 114.554 0.239 0.000 2.886 152 T HA 0.249 4.601 4.350 0.003 0.000 0.292 152 T C -0.940 173.829 174.700 0.114 0.000 1.012 152 T CA -0.764 61.425 62.100 0.149 0.000 0.982 152 T CB 1.321 70.254 68.868 0.109 0.000 1.018 152 T HN 0.640 nan 8.240 nan 0.000 0.451 153 D N 2.012 122.453 120.400 0.068 0.000 2.701 153 D HA -0.211 4.431 4.640 0.003 0.000 0.235 153 D C 1.250 177.586 176.300 0.059 0.000 1.155 153 D CA 1.864 55.892 54.000 0.046 0.000 0.649 153 D CB -1.117 39.704 40.800 0.036 0.000 1.050 153 D HN 1.288 nan 8.370 nan 0.000 0.425 154 G N -1.984 106.861 108.800 0.075 0.000 2.162 154 G HA2 -0.299 3.663 3.960 0.003 0.000 0.260 154 G HA3 -0.299 3.663 3.960 0.003 0.000 0.260 154 G C 0.289 175.306 174.900 0.195 0.000 0.976 154 G CA 0.350 45.477 45.100 0.045 0.000 0.655 154 G HN 0.577 nan 8.290 nan 0.000 0.533 155 V N 1.029 121.105 119.914 0.270 0.000 2.487 155 V HA 0.618 4.739 4.120 0.003 0.000 0.298 155 V C 0.569 176.753 176.094 0.150 0.000 1.028 155 V CA -0.939 61.492 62.300 0.219 0.000 0.860 155 V CB 1.752 33.623 31.823 0.080 0.000 0.991 155 V HN 0.452 nan 8.190 nan 0.000 0.427 156 L N 4.875 126.063 121.223 -0.059 0.000 2.513 156 L HA 0.128 4.469 4.340 0.003 0.000 0.272 156 L C 1.236 177.838 176.870 -0.447 0.000 1.187 156 L CA 1.049 55.514 54.840 -0.625 0.000 0.895 156 L CB 0.573 42.223 42.059 -0.682 0.000 1.147 156 L HN 0.685 nan 8.230 nan 0.000 0.483 157 Q N 4.007 123.477 119.800 -0.551 0.000 2.396 157 Q HA 0.418 4.759 4.340 0.003 0.000 0.220 157 Q C 0.539 176.153 176.000 -0.644 0.000 0.900 157 Q CA 0.731 56.298 55.803 -0.393 0.000 0.925 157 Q CB 1.044 29.724 28.738 -0.097 0.000 1.065 157 Q HN 0.856 nan 8.270 nan 0.000 0.535 158 G N 0.702 108.690 108.800 -1.352 0.000 2.506 158 G HA2 0.525 4.486 3.960 0.003 0.000 0.292 158 G HA3 0.525 4.486 3.960 0.003 0.000 0.292 158 G C -1.734 171.961 174.900 -2.010 0.000 1.425 158 G CA -0.738 43.430 45.100 -1.553 0.000 0.788 158 G HN 0.027 nan 8.290 nan 0.000 0.490 159 K N -0.951 118.645 120.400 -1.340 0.000 2.551 159 K HA 0.831 5.153 4.320 0.003 0.000 0.269 159 K C -1.178 175.399 176.600 -0.038 0.000 0.949 159 K CA -1.151 54.720 56.287 -0.694 0.000 0.849 159 K CB 2.898 35.061 32.500 -0.561 0.000 1.411 159 K HN 0.715 nan 8.250 nan 0.000 0.432 160 R N 1.201 121.869 120.500 0.279 0.000 2.643 160 R HA 0.183 4.525 4.340 0.003 0.000 0.269 160 R C -1.785 174.291 176.300 -0.373 0.000 1.037 160 R CA -0.425 55.702 56.100 0.046 0.000 0.894 160 R CB 2.241 32.547 30.300 0.011 0.000 1.238 160 R HN 0.920 nan 8.270 nan 0.000 0.459 161 Q N 2.184 121.438 119.800 -0.909 0.000 2.451 161 Q HA 0.557 4.899 4.340 0.003 0.000 0.281 161 Q C -1.588 173.863 176.000 -0.914 0.000 1.099 161 Q CA -0.705 54.523 55.803 -0.959 0.000 0.806 161 Q CB 1.917 29.843 28.738 -1.353 0.000 1.419 161 Q HN 0.452 nan 8.270 nan 0.000 0.427 162 W N 1.484 122.716 121.300 -0.112 0.000 2.715 162 W HA 0.303 4.966 4.660 0.005 0.000 0.331 162 W C -0.727 175.775 176.519 -0.029 0.000 1.031 162 W CA -0.488 56.837 57.345 -0.033 0.000 1.237 162 W CB 1.649 31.133 29.460 0.040 0.000 1.378 162 W HN 0.915 nan 8.180 nan 0.000 0.454 163 D N 1.038 121.518 120.400 0.133 0.000 3.076 163 D HA -0.191 4.451 4.640 0.003 0.000 0.218 163 D C 0.057 176.391 176.300 0.055 0.000 1.156 163 D CA 1.025 55.086 54.000 0.101 0.000 0.921 163 D CB -1.368 39.523 40.800 0.152 0.000 1.113 163 D HN 0.270 nan 8.370 nan 0.000 0.418 164 L N 0.136 121.352 121.223 -0.012 0.000 2.452 164 L HA 0.383 4.725 4.340 0.003 0.000 0.267 164 L C 1.244 178.111 176.870 -0.005 0.000 1.188 164 L CA -0.143 54.685 54.840 -0.021 0.000 0.821 164 L CB 1.032 43.027 42.059 -0.107 0.000 1.102 164 L HN 0.014 nan 8.230 nan 0.000 0.470 165 V N 0.000 119.926 119.914 0.019 0.000 2.409 165 V HA 0.000 4.122 4.120 0.003 0.000 0.244 165 V CA 0.000 62.314 62.300 0.023 0.000 1.235 165 V CB 0.000 31.840 31.823 0.029 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556