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 2qe9_1_A DATA FIRST_RESID -11 DATA SEQUENCE HHHHHENLYF QGXXKFFEYN WQVRDQWFTW CHQLTTEELL KNRLGGVENI DATA SEQUENCE LYTLFHIIDV EYSWIRAIQG KEDIAVQFAD YQTLNKVKSL SNTFRTEIID DATA SEQUENCE VLQTHXXXXX XELVSVPWET GVLYTRDEIL HHIIAHEIHH IGQLSVWARE DATA SEQUENCE LKLSPVSASF IGRTLKPIHS Y 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 -11 H HA 0.000 nan 4.556 nan 0.000 0.296 -11 H C 0.000 174.905 175.328 -0.704 0.000 0.993 -11 H CA 0.000 55.794 56.048 -0.423 0.000 1.023 -11 H CB 0.000 29.637 29.762 -0.208 0.000 1.292 -10 H N 0.243 119.309 119.070 -0.008 0.000 2.851 -10 H HA 0.216 4.716 4.556 -0.093 0.000 0.372 -10 H C -0.248 175.010 175.328 -0.116 0.000 1.158 -10 H CA -0.621 55.350 56.048 -0.129 0.000 1.159 -10 H CB 1.601 31.334 29.762 -0.049 0.000 1.757 -10 H HN 0.468 nan 8.280 nan 0.000 0.546 -9 H N 0.344 119.525 119.070 0.186 0.000 2.707 -9 H HA 0.102 4.603 4.556 -0.093 0.000 0.359 -9 H C 1.487 176.891 175.328 0.127 0.000 1.113 -9 H CA 0.804 56.926 56.048 0.123 0.000 1.422 -9 H CB 0.846 30.666 29.762 0.097 0.000 1.443 -9 H HN 0.966 nan 8.280 nan 0.000 0.591 -8 H N 1.228 120.437 119.070 0.231 0.000 2.273 -8 H HA 0.023 4.523 4.556 -0.093 0.000 0.317 -8 H C 0.634 176.084 175.328 0.204 0.000 1.062 -8 H CA 0.818 56.966 56.048 0.168 0.000 1.419 -8 H CB -0.271 29.561 29.762 0.117 0.000 1.442 -8 H HN 0.916 nan 8.280 nan 0.000 0.542 -7 H N -0.596 118.517 119.070 0.072 0.000 4.237 -7 H HA 0.129 4.630 4.556 -0.093 0.000 0.290 -7 H C -0.001 175.358 175.328 0.052 0.000 0.689 -7 H CA 1.145 57.225 56.048 0.055 0.000 0.817 -7 H CB -0.914 28.878 29.762 0.051 0.000 1.217 -7 H HN 1.177 nan 8.280 nan 0.000 0.320 -6 E N 4.127 124.115 120.200 -0.353 0.000 2.413 -6 E HA 0.158 4.452 4.350 -0.093 0.000 0.263 -6 E C 0.484 177.074 176.600 -0.016 0.000 1.015 -6 E CA 0.032 56.344 56.400 -0.148 0.000 0.916 -6 E CB 0.421 30.029 29.700 -0.153 0.000 0.947 -6 E HN 0.644 nan 8.360 nan 0.000 0.440 -5 N N 3.041 121.793 118.700 0.088 0.000 2.521 -5 N HA 0.114 4.798 4.740 -0.093 0.000 0.236 -5 N C 0.805 176.421 175.510 0.177 0.000 1.067 -5 N CA -0.236 52.907 53.050 0.154 0.000 0.939 -5 N CB 0.341 38.900 38.487 0.120 0.000 1.201 -5 N HN 0.608 nan 8.380 nan 0.000 0.511 -4 L N 2.989 124.304 121.223 0.153 0.000 2.017 -4 L HA -0.205 4.080 4.340 -0.093 0.000 0.208 -4 L C 1.857 178.801 176.870 0.122 0.000 1.073 -4 L CA 1.223 56.130 54.840 0.112 0.000 0.745 -4 L CB -0.637 41.484 42.059 0.104 0.000 0.894 -4 L HN 0.560 nan 8.230 nan 0.000 0.432 -3 Y N 0.507 120.858 120.300 0.086 0.000 2.081 -3 Y HA -0.389 4.105 4.550 -0.093 0.000 0.280 -3 Y C 2.510 178.475 175.900 0.107 0.000 1.163 -3 Y CA 1.933 60.087 58.100 0.090 0.000 1.135 -3 Y CB -0.642 37.876 38.460 0.097 0.000 0.970 -3 Y HN 0.091 nan 8.280 nan 0.000 0.498 -2 F N 1.155 121.066 119.950 -0.065 0.000 2.095 -2 F HA -0.266 4.205 4.527 -0.093 0.000 0.298 -2 F C 2.439 178.148 175.800 -0.151 0.000 1.104 -2 F CA 2.376 60.285 58.000 -0.152 0.000 1.232 -2 F CB -1.143 37.807 39.000 -0.083 0.000 0.987 -2 F HN 0.039 nan 8.300 nan 0.000 0.475 -1 Q N 0.555 120.278 119.800 -0.130 0.000 2.124 -1 Q HA 0.032 4.316 4.340 -0.093 0.000 0.202 -1 Q C 1.879 177.727 176.000 -0.254 0.000 0.977 -1 Q CA 0.712 56.387 55.803 -0.214 0.000 0.850 -1 Q CB -1.719 27.001 28.738 -0.030 0.000 0.901 -1 Q HN 0.662 nan 8.270 nan 0.000 0.429 4 F N 1.300 121.236 119.950 -0.023 0.000 2.146 4 F HA -0.008 4.463 4.527 -0.093 0.000 0.298 4 F C 2.068 177.766 175.800 -0.170 0.000 1.096 4 F CA 1.413 59.373 58.000 -0.068 0.000 1.275 4 F CB -0.382 38.462 39.000 -0.261 0.000 1.008 4 F HN -0.070 nan 8.300 nan 0.000 0.480 5 F N 0.571 120.427 119.950 -0.157 0.000 2.134 5 F HA -0.168 4.303 4.527 -0.094 0.000 0.299 5 F C 2.321 177.593 175.800 -0.881 0.000 1.097 5 F CA 1.532 59.141 58.000 -0.651 0.000 1.264 5 F CB -0.788 37.662 39.000 -0.916 0.000 1.001 5 F HN -0.012 nan 8.300 nan 0.000 0.479 6 E N -0.848 119.160 120.200 -0.319 0.000 2.038 6 E HA -0.294 4.000 4.350 -0.093 0.000 0.195 6 E C 1.991 178.614 176.600 0.039 0.000 1.000 6 E CA 1.720 58.047 56.400 -0.121 0.000 0.803 6 E CB -0.573 29.111 29.700 -0.026 0.000 0.750 6 E HN 0.522 nan 8.360 nan 0.000 0.448 7 Y N 2.365 122.632 120.300 -0.056 0.000 2.081 7 Y HA -0.295 4.201 4.550 -0.091 0.000 0.280 7 Y C 1.887 177.823 175.900 0.059 0.000 1.163 7 Y CA 1.853 59.948 58.100 -0.008 0.000 1.135 7 Y CB -0.322 38.213 38.460 0.125 0.000 0.970 7 Y HN -0.035 nan 8.280 nan 0.000 0.498 8 N N -0.146 118.504 118.700 -0.084 0.000 2.069 8 N HA -0.213 4.472 4.740 -0.093 0.000 0.191 8 N C 1.566 177.139 175.510 0.106 0.000 1.031 8 N CA 1.804 54.777 53.050 -0.129 0.000 0.852 8 N CB -0.844 37.608 38.487 -0.057 0.000 1.018 8 N HN 0.519 nan 8.380 nan 0.000 0.423 9 W N 1.954 123.284 121.300 0.050 0.000 2.358 9 W HA -0.004 4.604 4.660 -0.087 0.000 0.303 9 W C 2.273 178.856 176.519 0.107 0.000 1.208 9 W CA 0.362 57.769 57.345 0.103 0.000 1.274 9 W CB -1.113 28.422 29.460 0.125 0.000 1.138 9 W HN 0.288 nan 8.180 nan 0.000 0.515 10 Q N -0.213 119.757 119.800 0.285 0.000 2.079 10 Q HA -0.137 4.147 4.340 -0.093 0.000 0.200 10 Q C 2.231 178.272 176.000 0.068 0.000 0.974 10 Q CA 1.754 57.656 55.803 0.164 0.000 0.840 10 Q CB -0.641 28.155 28.738 0.096 0.000 0.898 10 Q HN 0.044 nan 8.270 nan 0.000 0.430 11 V N 0.955 120.841 119.914 -0.047 0.000 2.295 11 V HA -0.281 3.784 4.120 -0.093 0.000 0.246 11 V C 2.352 178.515 176.094 0.114 0.000 1.049 11 V CA 1.908 64.168 62.300 -0.067 0.000 1.024 11 V CB -0.588 31.075 31.823 -0.267 0.000 0.648 11 V HN 0.328 nan 8.190 nan 0.000 0.447 12 R N 0.008 120.587 120.500 0.133 0.000 2.083 12 R HA -0.205 4.079 4.340 -0.093 0.000 0.237 12 R C 2.047 178.453 176.300 0.176 0.000 1.137 12 R CA 2.185 58.360 56.100 0.125 0.000 0.951 12 R CB -0.395 29.978 30.300 0.121 0.000 0.851 12 R HN 0.512 nan 8.270 nan 0.000 0.434 13 D N 0.212 120.783 120.400 0.286 0.000 2.144 13 D HA -0.159 4.425 4.640 -0.093 0.000 0.199 13 D C 2.041 178.516 176.300 0.293 0.000 0.984 13 D CA 0.893 55.123 54.000 0.383 0.000 0.834 13 D CB -0.159 40.819 40.800 0.297 0.000 0.955 13 D HN 0.240 nan 8.370 nan 0.000 0.465 14 Q N -0.773 119.117 119.800 0.151 0.000 2.124 14 Q HA -0.133 4.151 4.340 -0.093 0.000 0.202 14 Q C 2.228 178.249 176.000 0.035 0.000 0.977 14 Q CA 0.896 56.724 55.803 0.041 0.000 0.850 14 Q CB -0.373 28.302 28.738 -0.105 0.000 0.901 14 Q HN 0.513 nan 8.270 nan 0.000 0.429 15 W N -0.274 121.051 121.300 0.041 0.000 2.363 15 W HA -0.161 4.442 4.660 -0.095 0.000 0.296 15 W C 1.938 178.561 176.519 0.172 0.000 1.212 15 W CA 0.392 57.743 57.345 0.010 0.000 1.260 15 W CB -0.440 28.892 29.460 -0.214 0.000 1.131 15 W HN 0.084 nan 8.180 nan 0.000 0.530 16 F N 0.224 120.413 119.950 0.398 0.000 2.126 16 F HA -0.238 4.236 4.527 -0.089 0.000 0.299 16 F C 2.433 178.463 175.800 0.383 0.000 1.096 16 F CA 1.825 60.022 58.000 0.328 0.000 1.255 16 F CB -1.414 37.733 39.000 0.245 0.000 0.997 16 F HN -0.276 nan 8.300 nan 0.000 0.479 17 T N -1.155 113.716 114.554 0.527 0.000 2.708 17 T HA -0.285 4.010 4.350 -0.093 0.000 0.266 17 T C 1.648 176.605 174.700 0.428 0.000 1.037 17 T CA 1.494 63.853 62.100 0.433 0.000 1.146 17 T CB -0.847 68.152 68.868 0.218 0.000 0.865 17 T HN 0.529 nan 8.240 nan 0.000 0.435 18 W N 1.112 122.505 121.300 0.155 0.000 2.321 18 W HA -0.242 4.361 4.660 -0.095 0.000 0.306 18 W C 2.227 178.856 176.519 0.183 0.000 1.217 18 W CA 0.654 58.057 57.345 0.096 0.000 1.257 18 W CB -0.694 28.739 29.460 -0.045 0.000 1.145 18 W HN 0.200 nan 8.180 nan 0.000 0.509 19 C N -0.268 119.333 119.300 0.502 0.000 2.419 19 C HA -0.180 4.224 4.460 -0.093 0.000 0.283 19 C C 2.204 177.193 174.990 -0.002 0.000 1.373 19 C CA 1.384 60.552 59.018 0.249 0.000 1.781 19 C CB -1.968 25.978 27.740 0.343 0.000 1.886 19 C HN 0.381 nan 8.230 nan 0.000 0.520 20 H N 0.929 120.044 119.070 0.074 0.000 2.489 20 H HA -0.139 4.362 4.556 -0.093 0.000 0.293 20 H C 2.423 177.717 175.328 -0.056 0.000 1.066 20 H CA 1.693 57.754 56.048 0.021 0.000 1.305 20 H CB -0.204 29.580 29.762 0.036 0.000 1.386 20 H HN 0.701 nan 8.280 nan 0.000 0.551 21 Q N 0.521 120.289 119.800 -0.053 0.000 2.378 21 Q HA -0.008 4.276 4.340 -0.093 0.000 0.205 21 Q C 0.184 176.088 176.000 -0.159 0.000 0.954 21 Q CA 0.399 56.122 55.803 -0.133 0.000 0.901 21 Q CB 0.191 28.788 28.738 -0.236 0.000 0.981 21 Q HN 0.386 nan 8.270 nan 0.000 0.483 22 L N 2.528 123.641 121.223 -0.184 0.000 2.421 22 L HA 0.282 4.567 4.340 -0.093 0.000 0.263 22 L C 0.685 177.515 176.870 -0.066 0.000 1.122 22 L CA -0.647 54.110 54.840 -0.139 0.000 0.804 22 L CB 1.173 43.151 42.059 -0.135 0.000 1.150 22 L HN 0.133 nan 8.230 nan 0.000 0.457 23 T N -2.921 111.605 114.554 -0.047 0.000 2.788 23 T HA 0.090 4.384 4.350 -0.093 0.000 0.287 23 T C 1.091 175.781 174.700 -0.016 0.000 1.007 23 T CA -0.492 61.592 62.100 -0.027 0.000 1.005 23 T CB 0.995 69.849 68.868 -0.024 0.000 1.012 23 T HN 0.643 nan 8.240 nan 0.000 0.530 24 T N 0.317 114.863 114.554 -0.012 0.000 2.867 24 T HA 0.015 4.310 4.350 -0.093 0.000 0.268 24 T C 2.490 177.188 174.700 -0.004 0.000 1.057 24 T CA 1.546 63.643 62.100 -0.005 0.000 1.136 24 T CB -0.849 68.011 68.868 -0.012 0.000 0.874 24 T HN 0.861 nan 8.240 nan 0.000 0.466 25 E N 2.300 122.493 120.200 -0.012 0.000 2.017 25 E HA -0.230 4.064 4.350 -0.093 0.000 0.193 25 E C 1.889 178.480 176.600 -0.015 0.000 0.997 25 E CA 1.631 58.021 56.400 -0.016 0.000 0.804 25 E CB -1.013 28.676 29.700 -0.019 0.000 0.757 25 E HN 0.773 nan 8.360 nan 0.000 0.448 26 E N -0.009 120.184 120.200 -0.012 0.000 2.085 26 E HA -0.101 4.193 4.350 -0.093 0.000 0.194 26 E C 2.361 178.970 176.600 0.015 0.000 0.994 26 E CA 1.072 57.468 56.400 -0.007 0.000 0.801 26 E CB -0.222 29.472 29.700 -0.010 0.000 0.743 26 E HN 0.465 nan 8.360 nan 0.000 0.453 27 L N 0.329 121.573 121.223 0.034 0.000 2.017 27 L HA -0.197 4.087 4.340 -0.093 0.000 0.208 27 L C 2.254 179.170 176.870 0.077 0.000 1.073 27 L CA 1.061 55.950 54.840 0.082 0.000 0.745 27 L CB -0.149 41.965 42.059 0.092 0.000 0.894 27 L HN 0.180 nan 8.230 nan 0.000 0.432 28 L N -0.925 120.327 121.223 0.049 0.000 2.567 28 L HA 0.015 4.299 4.340 -0.093 0.000 0.225 28 L C 1.141 178.005 176.870 -0.010 0.000 1.119 28 L CA -0.087 54.783 54.840 0.051 0.000 0.871 28 L CB -0.135 41.946 42.059 0.037 0.000 1.036 28 L HN 0.092 nan 8.230 nan 0.000 0.459 29 K N 1.818 122.189 120.400 -0.048 0.000 2.489 29 K HA -0.099 4.166 4.320 -0.093 0.000 0.278 29 K C 0.113 176.620 176.600 -0.155 0.000 1.000 29 K CA 0.038 56.272 56.287 -0.089 0.000 1.012 29 K CB 0.360 32.803 32.500 -0.094 0.000 0.903 29 K HN -0.033 nan 8.250 nan 0.000 0.485 30 N N 3.000 121.622 118.700 -0.130 0.000 2.470 30 N HA 0.074 4.759 4.740 -0.093 0.000 0.268 30 N C -1.115 174.272 175.510 -0.206 0.000 1.136 30 N CA -0.011 52.948 53.050 -0.151 0.000 0.961 30 N CB 0.595 39.031 38.487 -0.086 0.000 1.067 30 N HN 0.430 nan 8.380 nan 0.000 0.468 31 R N 2.191 122.501 120.500 -0.317 0.000 2.888 31 R HA 0.497 4.782 4.340 -0.093 0.000 0.266 31 R C -0.642 175.602 176.300 -0.093 0.000 1.020 31 R CA -1.033 54.866 56.100 -0.335 0.000 0.963 31 R CB 1.221 30.982 30.300 -0.900 0.000 1.197 31 R HN 0.371 nan 8.270 nan 0.000 0.481 32 L N 1.166 122.431 121.223 0.070 0.000 2.371 32 L HA 0.517 4.801 4.340 -0.093 0.000 0.272 32 L C 0.593 177.679 176.870 0.360 0.000 1.124 32 L CA 0.296 55.238 54.840 0.171 0.000 0.816 32 L CB 1.213 43.348 42.059 0.127 0.000 1.129 32 L HN 0.922 nan 8.230 nan 0.000 0.448 33 G N 1.487 110.451 108.800 0.274 0.000 2.770 33 G HA2 0.348 4.252 3.960 -0.093 0.000 0.686 33 G HA3 0.348 4.252 3.960 -0.093 0.000 0.686 33 G C 0.061 175.131 174.900 0.284 0.000 1.180 33 G CA -0.414 44.827 45.100 0.235 0.000 0.767 33 G HN 1.178 nan 8.290 nan 0.000 0.646 34 G N -0.342 108.540 108.800 0.137 0.000 2.614 34 G HA2 0.018 3.922 3.960 -0.093 0.000 0.303 34 G HA3 0.018 3.922 3.960 -0.093 0.000 0.303 34 G C 1.611 176.616 174.900 0.175 0.000 1.270 34 G CA 2.549 47.745 45.100 0.160 0.000 0.988 34 G HN 2.515 nan 8.290 nan 0.000 0.551 35 V N -2.149 117.847 119.914 0.138 0.000 3.563 35 V HA 0.470 4.534 4.120 -0.093 0.000 0.299 35 V C 1.145 177.368 176.094 0.214 0.000 1.290 35 V CA 1.769 64.139 62.300 0.116 0.000 1.201 35 V CB -0.586 31.177 31.823 -0.100 0.000 1.045 35 V HN 1.079 nan 8.190 nan 0.000 0.425 36 E N 0.382 120.744 120.200 0.270 0.000 4.067 36 E HA -0.293 4.001 4.350 -0.093 0.000 0.346 36 E C 0.300 176.758 176.600 -0.238 0.000 0.613 36 E CA 1.572 58.014 56.400 0.070 0.000 1.252 36 E CB -1.347 28.372 29.700 0.032 0.000 1.731 36 E HN 1.040 nan 8.360 nan 0.000 0.406 37 N N -0.831 117.803 118.700 -0.109 0.000 2.357 37 N HA 0.503 5.188 4.740 -0.093 0.000 0.284 37 N C 0.400 175.901 175.510 -0.014 0.000 1.236 37 N CA -0.645 52.285 53.050 -0.200 0.000 0.774 37 N CB 0.904 39.363 38.487 -0.048 0.000 1.534 37 N HN -0.119 nan 8.380 nan 0.000 0.478 38 I N -0.049 120.522 120.570 0.001 0.000 2.142 38 I HA -0.182 3.933 4.170 -0.093 0.000 0.240 38 I C 1.856 178.079 176.117 0.177 0.000 1.078 38 I CA 0.939 62.350 61.300 0.185 0.000 1.343 38 I CB -0.239 37.913 38.000 0.254 0.000 1.046 38 I HN 0.559 nan 8.210 nan 0.000 0.405 39 L N -0.097 121.256 121.223 0.218 0.000 2.046 39 L HA -0.263 4.022 4.340 -0.093 0.000 0.208 39 L C 2.453 179.467 176.870 0.239 0.000 1.077 39 L CA 1.889 56.914 54.840 0.307 0.000 0.747 39 L CB -0.891 41.419 42.059 0.418 0.000 0.896 39 L HN 0.219 nan 8.230 nan 0.000 0.432 40 Y N -0.025 120.213 120.300 -0.105 0.000 2.242 40 Y HA -0.211 4.281 4.550 -0.097 0.000 0.291 40 Y C 2.434 178.216 175.900 -0.198 0.000 1.137 40 Y CA 1.931 59.672 58.100 -0.599 0.000 1.181 40 Y CB -0.752 37.284 38.460 -0.707 0.000 0.989 40 Y HN 0.215 nan 8.280 nan 0.000 0.527 41 T N 1.003 115.467 114.554 -0.150 0.000 2.684 41 T HA -0.219 4.076 4.350 -0.093 0.000 0.267 41 T C 2.084 176.653 174.700 -0.219 0.000 1.036 41 T CA 1.931 63.897 62.100 -0.224 0.000 1.148 41 T CB -0.578 68.255 68.868 -0.058 0.000 0.863 41 T HN 0.294 nan 8.240 nan 0.000 0.436 42 L N -0.269 120.889 121.223 -0.109 0.000 2.046 42 L HA -0.013 4.272 4.340 -0.093 0.000 0.208 42 L C 2.264 179.153 176.870 0.032 0.000 1.077 42 L CA 1.306 56.091 54.840 -0.092 0.000 0.747 42 L CB -0.569 41.431 42.059 -0.097 0.000 0.896 42 L HN 0.193 nan 8.230 nan 0.000 0.432 43 F N 0.351 120.262 119.950 -0.064 0.000 2.095 43 F HA -0.304 4.168 4.527 -0.090 0.000 0.298 43 F C 2.715 178.430 175.800 -0.141 0.000 1.104 43 F CA 2.119 60.092 58.000 -0.045 0.000 1.232 43 F CB -0.298 38.687 39.000 -0.026 0.000 0.987 43 F HN 0.124 nan 8.300 nan 0.000 0.475 44 H N 0.104 118.952 119.070 -0.371 0.000 2.353 44 H HA -0.158 4.341 4.556 -0.095 0.000 0.300 44 H C 2.129 177.325 175.328 -0.220 0.000 1.090 44 H CA 2.548 58.333 56.048 -0.439 0.000 1.327 44 H CB -0.511 28.821 29.762 -0.716 0.000 1.383 44 H HN 0.399 nan 8.280 nan 0.000 0.508 45 I N 0.556 120.966 120.570 -0.267 0.000 2.127 45 I HA -0.280 3.834 4.170 -0.093 0.000 0.241 45 I C 2.523 178.602 176.117 -0.063 0.000 1.075 45 I CA 1.836 63.053 61.300 -0.138 0.000 1.334 45 I CB -0.340 37.598 38.000 -0.103 0.000 1.040 45 I HN 0.461 nan 8.210 nan 0.000 0.405 46 I N -1.425 119.106 120.570 -0.065 0.000 2.315 46 I HA -0.211 3.903 4.170 -0.093 0.000 0.248 46 I C 2.144 178.273 176.117 0.021 0.000 1.117 46 I CA 1.718 63.048 61.300 0.050 0.000 1.404 46 I CB -0.585 37.477 38.000 0.103 0.000 1.071 46 I HN 0.150 nan 8.210 nan 0.000 0.419 47 D N 1.624 121.891 120.400 -0.222 0.000 2.084 47 D HA -0.157 4.428 4.640 -0.093 0.000 0.194 47 D C 2.175 178.364 176.300 -0.186 0.000 0.990 47 D CA 1.817 55.661 54.000 -0.260 0.000 0.826 47 D CB -0.099 40.420 40.800 -0.467 0.000 0.971 47 D HN 0.232 nan 8.370 nan 0.000 0.453 48 V N 0.619 120.399 119.914 -0.223 0.000 2.295 48 V HA -0.195 3.869 4.120 -0.093 0.000 0.246 48 V C 2.498 178.639 176.094 0.078 0.000 1.049 48 V CA 2.100 64.298 62.300 -0.171 0.000 1.024 48 V CB -0.648 30.917 31.823 -0.430 0.000 0.648 48 V HN 0.341 nan 8.190 nan 0.000 0.447 49 E N -0.600 119.661 120.200 0.102 0.000 2.038 49 E HA -0.299 3.995 4.350 -0.093 0.000 0.195 49 E C 2.243 178.971 176.600 0.213 0.000 1.000 49 E CA 1.982 58.522 56.400 0.233 0.000 0.803 49 E CB -0.307 29.561 29.700 0.280 0.000 0.750 49 E HN 0.674 nan 8.360 nan 0.000 0.448 50 Y N 1.240 121.481 120.300 -0.099 0.000 2.181 50 Y HA -0.181 4.317 4.550 -0.087 0.000 0.288 50 Y C 2.509 178.281 175.900 -0.213 0.000 1.146 50 Y CA 1.906 59.825 58.100 -0.302 0.000 1.164 50 Y CB -0.427 37.424 38.460 -1.014 0.000 0.982 50 Y HN 0.019 nan 8.280 nan 0.000 0.515 51 S N -0.271 115.307 115.700 -0.203 0.000 2.365 51 S HA -0.274 4.141 4.470 -0.093 0.000 0.225 51 S C 1.654 176.210 174.600 -0.074 0.000 1.039 51 S CA 1.854 59.931 58.200 -0.205 0.000 1.033 51 S CB -0.842 62.193 63.200 -0.275 0.000 0.887 51 S HN 0.685 nan 8.310 nan 0.000 0.447 52 W N 1.431 122.773 121.300 0.071 0.000 2.381 52 W HA 0.031 4.635 4.660 -0.093 0.000 0.301 52 W C 2.107 178.645 176.519 0.033 0.000 1.205 52 W CA 0.111 57.536 57.345 0.134 0.000 1.285 52 W CB -0.369 29.174 29.460 0.137 0.000 1.133 52 W HN 0.195 nan 8.180 nan 0.000 0.521 53 I N 0.448 121.137 120.570 0.199 0.000 2.208 53 I HA -0.272 3.842 4.170 -0.093 0.000 0.245 53 I C 2.333 178.405 176.117 -0.075 0.000 1.097 53 I CA 1.520 62.860 61.300 0.067 0.000 1.363 53 I CB -1.221 36.811 38.000 0.053 0.000 1.051 53 I HN 0.069 nan 8.210 nan 0.000 0.413 54 R N 0.840 121.189 120.500 -0.250 0.000 2.096 54 R HA -0.059 4.226 4.340 -0.093 0.000 0.235 54 R C 2.281 178.496 176.300 -0.141 0.000 1.127 54 R CA 1.398 57.323 56.100 -0.291 0.000 0.968 54 R CB -0.807 29.202 30.300 -0.485 0.000 0.861 54 R HN 0.371 nan 8.270 nan 0.000 0.440 55 A N 1.245 124.014 122.820 -0.086 0.000 1.902 55 A HA -0.120 4.144 4.320 -0.093 0.000 0.217 55 A C 2.314 179.892 177.584 -0.011 0.000 1.181 55 A CA 1.183 53.170 52.037 -0.083 0.000 0.623 55 A CB -0.496 18.437 19.000 -0.112 0.000 0.818 55 A HN 0.188 nan 8.150 nan 0.000 0.443 56 I N -0.824 119.779 120.570 0.055 0.000 2.226 56 I HA -0.297 3.818 4.170 -0.093 0.000 0.245 56 I C 2.773 178.892 176.117 0.003 0.000 1.100 56 I CA 1.759 63.094 61.300 0.058 0.000 1.374 56 I CB -0.343 37.713 38.000 0.093 0.000 1.057 56 I HN 0.487 nan 8.210 nan 0.000 0.413 57 Q N 0.739 120.523 119.800 -0.026 0.000 2.291 57 Q HA -0.141 4.143 4.340 -0.093 0.000 0.206 57 Q C 1.483 177.457 176.000 -0.044 0.000 0.976 57 Q CA 1.205 56.982 55.803 -0.042 0.000 0.875 57 Q CB 0.123 28.824 28.738 -0.061 0.000 0.927 57 Q HN 0.662 nan 8.270 nan 0.000 0.450 58 G N 0.491 109.260 108.800 -0.051 0.000 2.157 58 G HA2 -0.225 3.679 3.960 -0.093 0.000 0.239 58 G HA3 -0.225 3.679 3.960 -0.093 0.000 0.239 58 G C -0.369 174.493 174.900 -0.063 0.000 0.982 58 G CA 0.170 45.237 45.100 -0.055 0.000 0.650 58 G HN 0.259 nan 8.290 nan 0.000 0.527 59 K N 0.285 120.641 120.400 -0.074 0.000 2.156 59 K HA 0.619 4.883 4.320 -0.093 0.000 0.254 59 K C -0.331 176.219 176.600 -0.084 0.000 0.950 59 K CA -0.661 55.585 56.287 -0.068 0.000 0.849 59 K CB 2.206 34.669 32.500 -0.061 0.000 1.100 59 K HN 0.270 nan 8.250 nan 0.000 0.434 60 E N 1.655 121.823 120.200 -0.054 0.000 2.227 60 E HA 0.197 4.491 4.350 -0.093 0.000 0.268 60 E C -1.251 175.350 176.600 0.001 0.000 0.907 60 E CA -0.635 55.743 56.400 -0.037 0.000 0.786 60 E CB 1.388 31.070 29.700 -0.029 0.000 1.191 60 E HN 0.431 nan 8.360 nan 0.000 0.411 61 D N 1.802 122.218 120.400 0.027 0.000 2.527 61 D HA 0.350 4.935 4.640 -0.093 0.000 0.233 61 D C -0.090 176.267 176.300 0.096 0.000 1.063 61 D CA -0.354 53.691 54.000 0.075 0.000 0.880 61 D CB 1.762 42.628 40.800 0.111 0.000 1.457 61 D HN 0.550 nan 8.370 nan 0.000 0.475 62 I N 0.488 121.127 120.570 0.114 0.000 2.588 62 I HA 0.480 4.595 4.170 -0.093 0.000 0.283 62 I C 1.014 177.222 176.117 0.151 0.000 1.119 62 I CA -0.744 60.628 61.300 0.120 0.000 1.419 62 I CB -0.164 37.907 38.000 0.117 0.000 1.394 62 I HN 0.545 nan 8.210 nan 0.000 0.562 63 A N 5.210 128.117 122.820 0.145 0.000 2.546 63 A HA 0.477 4.742 4.320 -0.093 0.000 0.243 63 A C 0.337 178.068 177.584 0.246 0.000 1.063 63 A CA 0.034 52.175 52.037 0.173 0.000 0.757 63 A CB -0.430 18.663 19.000 0.155 0.000 0.991 63 A HN 1.628 nan 8.150 nan 0.000 0.503 64 V N 4.695 124.798 119.914 0.316 0.000 2.530 64 V HA 0.148 4.213 4.120 -0.093 0.000 0.282 64 V C 0.099 176.540 176.094 0.579 0.000 1.048 64 V CA -0.223 62.353 62.300 0.460 0.000 0.997 64 V CB 1.044 33.141 31.823 0.458 0.000 0.987 64 V HN 0.891 nan 8.190 nan 0.000 0.477 65 Q N 3.285 123.391 119.800 0.510 0.000 2.290 65 Q HA 0.283 4.568 4.340 -0.093 0.000 0.259 65 Q C 0.545 176.727 176.000 0.302 0.000 0.941 65 Q CA -0.681 55.343 55.803 0.368 0.000 0.912 65 Q CB 1.377 30.238 28.738 0.206 0.000 1.244 65 Q HN 0.739 nan 8.270 nan 0.000 0.441 66 F N 3.079 122.923 119.950 -0.176 0.000 2.192 66 F HA -0.237 4.248 4.527 -0.070 0.000 0.301 66 F C 1.730 177.379 175.800 -0.252 0.000 1.079 66 F CA 1.646 59.247 58.000 -0.665 0.000 1.303 66 F CB -0.128 38.509 39.000 -0.606 0.000 1.024 66 F HN 0.692 nan 8.300 nan 0.000 0.494 67 A N -0.109 122.582 122.820 -0.214 0.000 1.986 67 A HA -0.233 4.031 4.320 -0.093 0.000 0.220 67 A C 1.870 179.298 177.584 -0.259 0.000 1.171 67 A CA 2.069 53.946 52.037 -0.267 0.000 0.640 67 A CB -0.909 18.011 19.000 -0.133 0.000 0.811 67 A HN 0.450 nan 8.150 nan 0.000 0.451 68 D N -2.149 118.141 120.400 -0.183 0.000 2.363 68 D HA 0.026 4.611 4.640 -0.093 0.000 0.220 68 D C -0.542 175.357 176.300 -0.668 0.000 0.994 68 D CA 0.765 54.551 54.000 -0.356 0.000 0.890 68 D CB -0.053 40.551 40.800 -0.326 0.000 0.906 68 D HN 0.633 nan 8.370 nan 0.000 0.530 69 Y N 0.632 120.817 120.300 -0.192 0.000 2.470 69 Y HA 0.231 4.759 4.550 -0.037 0.000 0.352 69 Y C 0.974 176.694 175.900 -0.301 0.000 0.967 69 Y CA -0.527 57.500 58.100 -0.121 0.000 1.121 69 Y CB 0.549 39.080 38.460 0.119 0.000 1.149 69 Y HN -0.288 nan 8.280 nan 0.000 0.641 70 Q N 1.096 120.724 119.800 -0.287 0.000 2.247 70 Q HA 0.113 4.398 4.340 -0.093 0.000 0.205 70 Q C 0.417 176.337 176.000 -0.133 0.000 0.896 70 Q CA 0.170 55.751 55.803 -0.370 0.000 0.950 70 Q CB 0.458 28.972 28.738 -0.374 0.000 1.054 70 Q HN 0.612 nan 8.270 nan 0.000 0.482 71 T N -3.948 110.594 114.554 -0.021 0.000 2.906 71 T HA 0.363 4.657 4.350 -0.093 0.000 0.295 71 T C 0.728 175.484 174.700 0.095 0.000 1.075 71 T CA -0.809 61.305 62.100 0.023 0.000 1.005 71 T CB 1.353 70.217 68.868 -0.007 0.000 1.136 71 T HN -0.043 nan 8.240 nan 0.000 0.498 72 L N 1.760 123.029 121.223 0.076 0.000 2.017 72 L HA 0.007 4.291 4.340 -0.093 0.000 0.208 72 L C 2.088 178.981 176.870 0.037 0.000 1.073 72 L CA 1.981 56.877 54.840 0.092 0.000 0.745 72 L CB -1.199 40.852 42.059 -0.014 0.000 0.894 72 L HN 0.730 nan 8.230 nan 0.000 0.432 73 N N 0.022 118.728 118.700 0.011 0.000 2.104 73 N HA -0.196 4.488 4.740 -0.093 0.000 0.190 73 N C 1.779 177.287 175.510 -0.003 0.000 1.024 73 N CA 1.518 54.568 53.050 -0.000 0.000 0.853 73 N CB -0.250 38.248 38.487 0.018 0.000 1.008 73 N HN 0.440 nan 8.380 nan 0.000 0.424 74 K N 0.272 120.702 120.400 0.051 0.000 2.057 74 K HA -0.007 4.257 4.320 -0.093 0.000 0.207 74 K C 1.940 178.663 176.600 0.205 0.000 1.049 74 K CA 0.792 57.159 56.287 0.134 0.000 0.931 74 K CB -0.081 32.503 32.500 0.140 0.000 0.714 74 K HN -0.016 nan 8.250 nan 0.000 0.440 75 V N 1.624 121.656 119.914 0.197 0.000 2.358 75 V HA -0.227 3.838 4.120 -0.093 0.000 0.246 75 V C 2.254 178.273 176.094 -0.125 0.000 1.047 75 V CA 1.643 64.065 62.300 0.204 0.000 1.035 75 V CB -0.374 31.720 31.823 0.450 0.000 0.658 75 V HN 0.238 nan 8.190 nan 0.000 0.452 76 K N 1.016 121.170 120.400 -0.409 0.000 2.057 76 K HA -0.139 4.125 4.320 -0.093 0.000 0.207 76 K C 2.266 178.625 176.600 -0.402 0.000 1.049 76 K CA 2.068 57.866 56.287 -0.815 0.000 0.931 76 K CB -0.680 31.414 32.500 -0.676 0.000 0.714 76 K HN 0.404 nan 8.250 nan 0.000 0.440 77 S N 0.544 116.113 115.700 -0.219 0.000 2.368 77 S HA -0.112 4.302 4.470 -0.093 0.000 0.225 77 S C 1.684 176.150 174.600 -0.223 0.000 1.030 77 S CA 1.193 59.299 58.200 -0.157 0.000 0.999 77 S CB -0.404 62.754 63.200 -0.069 0.000 0.844 77 S HN 0.324 nan 8.310 nan 0.000 0.459 78 L N 1.580 122.639 121.223 -0.273 0.000 2.046 78 L HA -0.055 4.229 4.340 -0.093 0.000 0.208 78 L C 2.457 178.922 176.870 -0.674 0.000 1.077 78 L CA 1.774 56.257 54.840 -0.596 0.000 0.747 78 L CB -0.949 40.647 42.059 -0.771 0.000 0.896 78 L HN 0.275 nan 8.230 nan 0.000 0.432 79 S N -0.397 115.078 115.700 -0.376 0.000 2.359 79 S HA -0.232 4.183 4.470 -0.093 0.000 0.223 79 S C 1.918 176.394 174.600 -0.206 0.000 1.039 79 S CA 1.815 59.899 58.200 -0.194 0.000 1.042 79 S CB -0.410 62.779 63.200 -0.018 0.000 0.915 79 S HN 0.632 nan 8.310 nan 0.000 0.439 80 N N 0.682 119.254 118.700 -0.212 0.000 2.120 80 N HA -0.053 4.632 4.740 -0.093 0.000 0.188 80 N C 1.835 177.254 175.510 -0.152 0.000 1.024 80 N CA 1.774 54.728 53.050 -0.161 0.000 0.852 80 N CB -1.243 37.172 38.487 -0.119 0.000 1.003 80 N HN 0.460 nan 8.380 nan 0.000 0.424 81 T N 1.223 115.654 114.554 -0.205 0.000 2.674 81 T HA -0.062 4.232 4.350 -0.093 0.000 0.265 81 T C 1.591 176.240 174.700 -0.085 0.000 1.039 81 T CA 0.866 62.866 62.100 -0.167 0.000 1.150 81 T CB -0.333 68.389 68.868 -0.243 0.000 0.864 81 T HN 0.075 nan 8.240 nan 0.000 0.427 82 F N 1.505 121.267 119.950 -0.313 0.000 2.134 82 F HA 0.044 4.521 4.527 -0.083 0.000 0.299 82 F C 2.518 178.232 175.800 -0.143 0.000 1.097 82 F CA 0.426 58.192 58.000 -0.390 0.000 1.264 82 F CB -0.903 37.797 39.000 -0.499 0.000 1.001 82 F HN 0.054 nan 8.300 nan 0.000 0.479 83 R N 0.004 120.473 120.500 -0.051 0.000 2.091 83 R HA -0.158 4.127 4.340 -0.093 0.000 0.238 83 R C 2.107 178.301 176.300 -0.176 0.000 1.136 83 R CA 2.036 57.959 56.100 -0.295 0.000 0.959 83 R CB -0.499 29.476 30.300 -0.542 0.000 0.856 83 R HN 0.189 nan 8.270 nan 0.000 0.437 84 T N 1.044 115.557 114.554 -0.069 0.000 2.665 84 T HA -0.151 4.143 4.350 -0.093 0.000 0.268 84 T C 1.518 176.253 174.700 0.059 0.000 1.035 84 T CA 1.489 63.591 62.100 0.005 0.000 1.151 84 T CB -0.159 68.723 68.868 0.024 0.000 0.862 84 T HN 0.308 nan 8.240 nan 0.000 0.438 85 E N 0.522 120.790 120.200 0.114 0.000 2.072 85 E HA 0.021 4.316 4.350 -0.093 0.000 0.190 85 E C 2.311 178.994 176.600 0.138 0.000 0.982 85 E CA 0.637 57.135 56.400 0.164 0.000 0.803 85 E CB -0.322 29.560 29.700 0.304 0.000 0.755 85 E HN 0.514 nan 8.360 nan 0.000 0.453 86 I N 0.937 121.595 120.570 0.147 0.000 2.208 86 I HA -0.285 3.829 4.170 -0.093 0.000 0.245 86 I C 2.414 178.606 176.117 0.126 0.000 1.097 86 I CA 0.938 62.318 61.300 0.133 0.000 1.363 86 I CB -0.258 37.847 38.000 0.174 0.000 1.051 86 I HN 0.046 nan 8.210 nan 0.000 0.413 87 I N 0.595 121.230 120.570 0.109 0.000 2.208 87 I HA -0.330 3.785 4.170 -0.093 0.000 0.245 87 I C 2.067 178.268 176.117 0.139 0.000 1.097 87 I CA 1.438 62.832 61.300 0.157 0.000 1.363 87 I CB -0.488 37.582 38.000 0.117 0.000 1.051 87 I HN 0.250 nan 8.210 nan 0.000 0.413 88 D N 0.351 120.814 120.400 0.106 0.000 2.117 88 D HA -0.133 4.452 4.640 -0.093 0.000 0.197 88 D C 2.367 178.706 176.300 0.066 0.000 0.987 88 D CA 1.146 55.199 54.000 0.088 0.000 0.829 88 D CB -0.364 40.480 40.800 0.073 0.000 0.961 88 D HN 0.144 nan 8.370 nan 0.000 0.460 89 V N 1.005 120.952 119.914 0.055 0.000 2.343 89 V HA -0.192 3.872 4.120 -0.093 0.000 0.247 89 V C 2.592 178.698 176.094 0.019 0.000 1.051 89 V CA 1.102 63.413 62.300 0.019 0.000 1.036 89 V CB -0.415 31.415 31.823 0.011 0.000 0.654 89 V HN 0.196 nan 8.190 nan 0.000 0.451 90 L N -0.561 120.708 121.223 0.076 0.000 2.093 90 L HA -0.139 4.145 4.340 -0.093 0.000 0.208 90 L C 2.553 179.597 176.870 0.292 0.000 1.085 90 L CA 1.146 56.092 54.840 0.177 0.000 0.755 90 L CB -0.612 41.505 42.059 0.095 0.000 0.904 90 L HN 0.311 nan 8.230 nan 0.000 0.435 91 Q N 0.123 120.050 119.800 0.211 0.000 2.488 91 Q HA -0.042 4.243 4.340 -0.093 0.000 0.211 91 Q C 0.729 176.753 176.000 0.040 0.000 0.967 91 Q CA 0.702 56.608 55.803 0.171 0.000 0.926 91 Q CB -0.430 28.410 28.738 0.170 0.000 0.992 91 Q HN 0.528 nan 8.270 nan 0.000 0.506 92 T N -0.708 113.823 114.554 -0.038 0.000 2.728 92 T HA 0.436 4.731 4.350 -0.093 0.000 0.296 92 T C -0.166 174.349 174.700 -0.309 0.000 0.940 92 T CA -0.455 61.577 62.100 -0.113 0.000 1.013 92 T CB 1.182 69.990 68.868 -0.100 0.000 0.912 92 T HN 0.065 nan 8.240 nan 0.000 0.484 101 L N 0.556 121.787 121.223 0.013 0.000 2.483 101 L HA 0.488 4.772 4.340 -0.093 0.000 0.276 101 L C 0.093 176.974 176.870 0.020 0.000 1.213 101 L CA -0.565 54.286 54.840 0.018 0.000 0.843 101 L CB 0.600 42.653 42.059 -0.011 0.000 1.107 101 L HN 0.558 nan 8.230 nan 0.000 0.487 102 V N 1.794 121.740 119.914 0.053 0.000 2.384 102 V HA 0.269 4.334 4.120 -0.093 0.000 0.287 102 V C 0.214 176.321 176.094 0.021 0.000 1.020 102 V CA -0.614 61.721 62.300 0.059 0.000 0.850 102 V CB 1.527 33.437 31.823 0.145 0.000 0.987 102 V HN 0.903 nan 8.190 nan 0.000 0.436 103 S N 4.373 120.037 115.700 -0.061 0.000 2.616 103 S HA 0.793 5.207 4.470 -0.093 0.000 0.277 103 S C -0.341 174.115 174.600 -0.240 0.000 1.234 103 S CA -0.636 57.479 58.200 -0.142 0.000 1.028 103 S CB 1.804 64.916 63.200 -0.145 0.000 0.988 103 S HN 1.142 nan 8.310 nan 0.000 0.522 104 V N -1.015 118.652 119.914 -0.411 0.000 2.604 104 V HA 0.553 4.617 4.120 -0.093 0.000 0.305 104 V C -2.358 173.247 176.094 -0.815 0.000 1.043 104 V CA -2.245 59.502 62.300 -0.923 0.000 0.888 104 V CB 1.086 31.997 31.823 -1.521 0.000 0.995 104 V HN 0.655 nan 8.190 nan 0.000 0.429 105 P HA -0.049 nan 4.420 nan 0.000 0.217 105 P C 1.353 178.561 177.300 -0.154 0.000 1.150 105 P CA 1.902 64.825 63.100 -0.295 0.000 0.832 105 P CB -0.066 31.560 31.700 -0.123 0.000 0.787 106 W N 0.986 122.236 121.300 -0.083 0.000 2.378 106 W HA 0.051 4.656 4.660 -0.092 0.000 0.313 106 W C 1.096 177.605 176.519 -0.016 0.000 1.197 106 W CA 1.225 58.538 57.345 -0.053 0.000 1.304 106 W CB -1.867 27.547 29.460 -0.078 0.000 1.148 106 W HN -0.100 nan 8.180 nan 0.000 0.494 107 E N 2.163 122.291 120.200 -0.121 0.000 1.936 107 E HA 0.351 4.645 4.350 -0.093 0.000 0.267 107 E C -0.174 176.369 176.600 -0.095 0.000 1.076 107 E CA -0.021 56.380 56.400 0.002 0.000 0.870 107 E CB -0.129 29.647 29.700 0.127 0.000 1.093 107 E HN 0.167 nan 8.360 nan 0.000 0.411 108 T N 0.800 115.324 114.554 -0.050 0.000 2.900 108 T HA 0.445 4.740 4.350 -0.093 0.000 0.307 108 T C 1.641 176.302 174.700 -0.066 0.000 1.065 108 T CA 1.566 63.627 62.100 -0.065 0.000 1.105 108 T CB 0.235 69.082 68.868 -0.035 0.000 0.979 108 T HN 1.737 nan 8.240 nan 0.000 0.544 109 G N 1.710 110.462 108.800 -0.081 0.000 2.168 109 G HA2 -0.187 3.718 3.960 -0.093 0.000 0.263 109 G HA3 -0.187 3.718 3.960 -0.093 0.000 0.263 109 G C 0.189 175.016 174.900 -0.121 0.000 0.977 109 G CA 0.380 45.431 45.100 -0.082 0.000 0.659 109 G HN 1.153 nan 8.290 nan 0.000 0.533 110 V N -0.094 119.711 119.914 -0.181 0.000 2.789 110 V HA 0.860 4.924 4.120 -0.093 0.000 0.311 110 V C -0.936 174.900 176.094 -0.430 0.000 1.073 110 V CA -1.069 61.047 62.300 -0.307 0.000 0.921 110 V CB 1.877 33.496 31.823 -0.339 0.000 1.009 110 V HN 0.381 nan 8.190 nan 0.000 0.426 111 L N 6.396 127.336 121.223 -0.472 0.000 2.388 111 L HA 0.687 4.972 4.340 -0.093 0.000 0.264 111 L C -1.315 175.286 176.870 -0.448 0.000 0.998 111 L CA -0.232 54.378 54.840 -0.384 0.000 0.817 111 L CB 2.190 44.143 42.059 -0.177 0.000 1.338 111 L HN 0.608 nan 8.230 nan 0.000 0.414 112 Y N -1.080 119.228 120.300 0.013 0.000 2.524 112 Y HA 0.654 5.149 4.550 -0.092 0.000 0.344 112 Y C 0.605 176.519 175.900 0.023 0.000 1.012 112 Y CA -1.127 56.985 58.100 0.020 0.000 1.068 112 Y CB 1.897 40.384 38.460 0.045 0.000 1.249 112 Y HN 0.627 nan 8.280 nan 0.000 0.468 113 T N -1.898 112.772 114.554 0.194 0.000 2.868 113 T HA 0.244 4.538 4.350 -0.093 0.000 0.292 113 T C 1.203 175.994 174.700 0.152 0.000 1.028 113 T CA -0.720 61.456 62.100 0.127 0.000 1.059 113 T CB 1.256 70.174 68.868 0.083 0.000 0.991 113 T HN 0.808 nan 8.240 nan 0.000 0.531 114 R N 0.513 121.100 120.500 0.144 0.000 2.083 114 R HA -0.178 4.106 4.340 -0.093 0.000 0.237 114 R C 1.966 178.393 176.300 0.212 0.000 1.137 114 R CA 2.241 58.446 56.100 0.175 0.000 0.951 114 R CB -0.648 29.762 30.300 0.183 0.000 0.851 114 R HN 0.943 nan 8.270 nan 0.000 0.434 115 D N -0.013 120.524 120.400 0.227 0.000 2.104 115 D HA -0.234 4.350 4.640 -0.093 0.000 0.194 115 D C 1.782 178.266 176.300 0.307 0.000 0.994 115 D CA 1.784 55.982 54.000 0.330 0.000 0.830 115 D CB -0.065 40.885 40.800 0.250 0.000 0.959 115 D HN 0.235 nan 8.370 nan 0.000 0.452 116 E N -0.028 120.259 120.200 0.144 0.000 2.058 116 E HA -0.162 4.132 4.350 -0.093 0.000 0.194 116 E C 2.149 178.726 176.600 -0.039 0.000 0.997 116 E CA 1.265 57.685 56.400 0.033 0.000 0.801 116 E CB -0.381 29.330 29.700 0.018 0.000 0.746 116 E HN 0.506 nan 8.360 nan 0.000 0.450 117 I N 0.086 120.618 120.570 -0.064 0.000 2.179 117 I HA -0.270 3.845 4.170 -0.093 0.000 0.242 117 I C 2.281 178.367 176.117 -0.052 0.000 1.088 117 I CA 0.861 62.037 61.300 -0.208 0.000 1.357 117 I CB -0.289 37.689 38.000 -0.037 0.000 1.051 117 I HN 0.175 nan 8.210 nan 0.000 0.409 118 L N -0.246 121.050 121.223 0.121 0.000 2.042 118 L HA -0.265 4.019 4.340 -0.093 0.000 0.210 118 L C 2.647 179.510 176.870 -0.012 0.000 1.076 118 L CA 1.657 56.603 54.840 0.176 0.000 0.749 118 L CB -1.100 41.114 42.059 0.258 0.000 0.893 118 L HN 0.293 nan 8.230 nan 0.000 0.432 119 H N -1.739 117.297 119.070 -0.056 0.000 2.319 119 H HA -0.241 4.260 4.556 -0.093 0.000 0.299 119 H C 2.314 177.516 175.328 -0.211 0.000 1.092 119 H CA 2.137 58.091 56.048 -0.157 0.000 1.302 119 H CB -0.204 29.492 29.762 -0.110 0.000 1.373 119 H HN 0.356 nan 8.280 nan 0.000 0.497 120 H N -0.031 118.924 119.070 -0.192 0.000 2.321 120 H HA -0.087 4.413 4.556 -0.093 0.000 0.300 120 H C 2.157 177.301 175.328 -0.307 0.000 1.087 120 H CA 1.869 57.719 56.048 -0.331 0.000 1.319 120 H CB -0.292 29.111 29.762 -0.598 0.000 1.379 120 H HN 0.274 nan 8.280 nan 0.000 0.501 121 I N -0.112 120.308 120.570 -0.250 0.000 2.163 121 I HA -0.289 3.825 4.170 -0.093 0.000 0.243 121 I C 2.269 178.243 176.117 -0.238 0.000 1.085 121 I CA 1.516 62.710 61.300 -0.175 0.000 1.347 121 I CB -0.291 37.728 38.000 0.033 0.000 1.044 121 I HN 0.321 nan 8.210 nan 0.000 0.408 122 I N 0.678 121.019 120.570 -0.382 0.000 2.142 122 I HA -0.310 3.804 4.170 -0.093 0.000 0.240 122 I C 2.776 178.686 176.117 -0.345 0.000 1.078 122 I CA 1.568 62.572 61.300 -0.495 0.000 1.343 122 I CB -0.460 37.131 38.000 -0.682 0.000 1.046 122 I HN 0.196 nan 8.210 nan 0.000 0.405 123 A N -0.439 122.183 122.820 -0.329 0.000 1.930 123 A HA -0.275 3.990 4.320 -0.093 0.000 0.217 123 A C 2.320 179.783 177.584 -0.202 0.000 1.175 123 A CA 1.590 53.468 52.037 -0.265 0.000 0.627 123 A CB -1.064 17.780 19.000 -0.260 0.000 0.815 123 A HN 0.537 nan 8.150 nan 0.000 0.443 124 H N -0.366 118.507 119.070 -0.330 0.000 2.319 124 H HA -0.176 4.324 4.556 -0.094 0.000 0.299 124 H C 2.103 177.382 175.328 -0.082 0.000 1.092 124 H CA 2.083 57.981 56.048 -0.249 0.000 1.302 124 H CB 0.010 29.593 29.762 -0.299 0.000 1.373 124 H HN 0.705 nan 8.280 nan 0.000 0.497 125 E N 0.350 120.505 120.200 -0.074 0.000 2.047 125 E HA -0.108 4.187 4.350 -0.093 0.000 0.191 125 E C 2.588 179.111 176.600 -0.129 0.000 0.987 125 E CA 1.183 57.530 56.400 -0.088 0.000 0.799 125 E CB -0.050 29.631 29.700 -0.031 0.000 0.752 125 E HN 0.509 nan 8.360 nan 0.000 0.449 126 I N 0.526 121.036 120.570 -0.099 0.000 2.208 126 I HA -0.293 3.822 4.170 -0.093 0.000 0.245 126 I C 2.549 178.591 176.117 -0.125 0.000 1.097 126 I CA 1.601 62.866 61.300 -0.060 0.000 1.363 126 I CB -0.551 37.455 38.000 0.010 0.000 1.051 126 I HN 0.316 nan 8.210 nan 0.000 0.413 127 H N 0.747 119.650 119.070 -0.278 0.000 2.290 127 H HA -0.237 4.263 4.556 -0.093 0.000 0.298 127 H C 2.375 177.439 175.328 -0.440 0.000 1.087 127 H CA 2.158 57.984 56.048 -0.371 0.000 1.291 127 H CB -0.180 29.300 29.762 -0.470 0.000 1.369 127 H HN 0.299 nan 8.280 nan 0.000 0.492 128 H N -0.321 118.442 119.070 -0.511 0.000 2.389 128 H HA -0.089 4.412 4.556 -0.090 0.000 0.299 128 H C 2.454 177.430 175.328 -0.588 0.000 1.081 128 H CA 1.323 57.020 56.048 -0.585 0.000 1.345 128 H CB 0.069 29.572 29.762 -0.432 0.000 1.393 128 H HN 0.364 nan 8.280 nan 0.000 0.520 129 I N 0.300 120.638 120.570 -0.387 0.000 2.286 129 I HA -0.143 3.971 4.170 -0.093 0.000 0.248 129 I C 2.679 178.488 176.117 -0.513 0.000 1.115 129 I CA 1.131 62.117 61.300 -0.524 0.000 1.392 129 I CB -1.440 36.357 38.000 -0.338 0.000 1.065 129 I HN 0.221 nan 8.210 nan 0.000 0.418 130 G N 0.296 108.864 108.800 -0.387 0.000 2.442 130 G HA2 -0.268 3.636 3.960 -0.093 0.000 0.219 130 G HA3 -0.268 3.636 3.960 -0.093 0.000 0.219 130 G C 1.565 176.181 174.900 -0.473 0.000 1.141 130 G CA 0.409 45.305 45.100 -0.340 0.000 0.763 130 G HN 0.445 nan 8.290 nan 0.000 0.554 131 Q N -0.232 119.183 119.800 -0.641 0.000 2.084 131 Q HA 0.035 4.319 4.340 -0.093 0.000 0.202 131 Q C 2.644 177.992 176.000 -1.086 0.000 0.978 131 Q CA 0.876 56.159 55.803 -0.867 0.000 0.844 131 Q CB -0.279 27.901 28.738 -0.929 0.000 0.898 131 Q HN 0.451 nan 8.270 nan 0.000 0.426 132 L N 0.756 121.410 121.223 -0.948 0.000 2.083 132 L HA -0.195 4.089 4.340 -0.093 0.000 0.209 132 L C 2.654 179.131 176.870 -0.655 0.000 1.083 132 L CA 1.337 55.634 54.840 -0.906 0.000 0.752 132 L CB -0.743 40.431 42.059 -1.476 0.000 0.899 132 L HN 0.314 nan 8.230 nan 0.000 0.433 133 S N -0.801 114.611 115.700 -0.480 0.000 2.419 133 S HA -0.118 4.296 4.470 -0.093 0.000 0.233 133 S C 1.876 176.431 174.600 -0.076 0.000 1.016 133 S CA 1.068 59.215 58.200 -0.088 0.000 0.974 133 S CB -0.659 62.541 63.200 -0.001 0.000 0.786 133 S HN 0.185 nan 8.310 nan 0.000 0.492 134 V N 0.392 120.176 119.914 -0.217 0.000 2.323 134 V HA -0.085 3.980 4.120 -0.093 0.000 0.244 134 V C 2.521 178.651 176.094 0.061 0.000 1.041 134 V CA 1.478 63.703 62.300 -0.125 0.000 1.025 134 V CB -1.013 30.669 31.823 -0.236 0.000 0.656 134 V HN 0.575 nan 8.190 nan 0.000 0.451 135 W N 0.407 121.696 121.300 -0.018 0.000 2.342 135 W HA -0.139 4.465 4.660 -0.093 0.000 0.297 135 W C 2.744 179.357 176.519 0.156 0.000 1.213 135 W CA 1.378 58.751 57.345 0.047 0.000 1.251 135 W CB -1.557 27.915 29.460 0.021 0.000 1.136 135 W HN 0.321 nan 8.180 nan 0.000 0.526 136 A N 0.787 123.835 122.820 0.380 0.000 1.873 136 A HA -0.225 4.040 4.320 -0.093 0.000 0.218 136 A C 2.198 180.010 177.584 0.380 0.000 1.193 136 A CA 1.935 54.273 52.037 0.503 0.000 0.629 136 A CB -0.711 18.488 19.000 0.332 0.000 0.826 136 A HN 0.067 nan 8.150 nan 0.000 0.447 137 R N -0.139 120.507 120.500 0.244 0.000 2.115 137 R HA -0.071 4.214 4.340 -0.093 0.000 0.230 137 R C 1.844 178.245 176.300 0.170 0.000 1.111 137 R CA 1.420 57.627 56.100 0.178 0.000 0.976 137 R CB -0.744 29.626 30.300 0.117 0.000 0.870 137 R HN 0.761 nan 8.270 nan 0.000 0.445 138 E N 0.513 120.831 120.200 0.195 0.000 2.204 138 E HA -0.090 4.205 4.350 -0.093 0.000 0.195 138 E C 1.613 178.309 176.600 0.159 0.000 0.990 138 E CA 0.625 57.129 56.400 0.173 0.000 0.821 138 E CB -0.031 29.794 29.700 0.207 0.000 0.750 138 E HN 0.228 nan 8.360 nan 0.000 0.477 139 L N 0.283 121.630 121.223 0.207 0.000 2.599 139 L HA -0.015 4.269 4.340 -0.093 0.000 0.230 139 L C 0.357 177.312 176.870 0.141 0.000 1.141 139 L CA 0.016 54.960 54.840 0.173 0.000 0.877 139 L CB 0.126 42.325 42.059 0.233 0.000 1.009 139 L HN -0.158 nan 8.230 nan 0.000 0.447 140 K N 0.098 120.584 120.400 0.144 0.000 3.117 140 K HA -0.147 4.117 4.320 -0.093 0.000 0.269 140 K C -0.232 176.445 176.600 0.128 0.000 1.098 140 K CA 0.808 57.163 56.287 0.114 0.000 0.785 140 K CB -2.833 29.712 32.500 0.075 0.000 1.242 140 K HN 0.358 nan 8.250 nan 0.000 0.491 141 L N -0.395 120.950 121.223 0.202 0.000 2.341 141 L HA 0.567 4.851 4.340 -0.093 0.000 0.267 141 L C 0.529 177.572 176.870 0.290 0.000 1.009 141 L CA -1.035 53.954 54.840 0.248 0.000 0.819 141 L CB 2.400 44.663 42.059 0.340 0.000 1.323 141 L HN 0.078 nan 8.230 nan 0.000 0.425 142 S N 2.494 118.348 115.700 0.257 0.000 2.499 142 S HA 0.312 4.727 4.470 -0.093 0.000 0.275 142 S C -2.214 172.517 174.600 0.218 0.000 1.257 142 S CA -0.926 57.386 58.200 0.187 0.000 1.050 142 S CB 0.595 63.861 63.200 0.111 0.000 0.937 142 S HN 0.362 nan 8.310 nan 0.000 0.490 143 P HA 0.193 nan 4.420 nan 0.000 0.274 143 P C -0.463 176.578 177.300 -0.432 0.000 1.256 143 P CA -0.503 62.465 63.100 -0.220 0.000 0.795 143 P CB 0.466 32.190 31.700 0.040 0.000 1.038 144 V N 0.798 120.075 119.914 -1.062 0.000 2.715 144 V HA 0.027 4.091 4.120 -0.093 0.000 0.299 144 V C 1.338 177.209 176.094 -0.372 0.000 1.054 144 V CA 0.135 61.935 62.300 -0.835 0.000 1.077 144 V CB 0.685 31.582 31.823 -1.543 0.000 0.972 144 V HN 0.706 nan 8.190 nan 0.000 0.484 145 S N 3.393 118.970 115.700 -0.205 0.000 2.552 145 S HA 0.240 4.655 4.470 -0.093 0.000 0.289 145 S C 0.946 175.547 174.600 0.001 0.000 1.304 145 S CA 0.054 58.215 58.200 -0.064 0.000 1.063 145 S CB 0.839 64.018 63.200 -0.035 0.000 0.848 145 S HN 1.026 nan 8.310 nan 0.000 0.499 146 A N 3.986 126.859 122.820 0.088 0.000 2.387 146 A HA 0.371 4.636 4.320 -0.093 0.000 0.234 146 A C 0.918 178.692 177.584 0.317 0.000 1.253 146 A CA -0.178 51.979 52.037 0.200 0.000 0.894 146 A CB -0.143 18.968 19.000 0.184 0.000 0.963 146 A HN 0.733 nan 8.150 nan 0.000 0.508 147 S N -0.827 114.996 115.700 0.204 0.000 2.533 147 S HA 0.271 4.685 4.470 -0.093 0.000 0.282 147 S C 0.667 175.421 174.600 0.256 0.000 1.304 147 S CA -0.377 57.930 58.200 0.178 0.000 1.063 147 S CB -0.006 63.246 63.200 0.086 0.000 0.881 147 S HN 0.416 nan 8.310 nan 0.000 0.493 148 F N 5.963 125.904 119.950 -0.015 0.000 2.147 148 F HA 0.295 4.766 4.527 -0.093 0.000 0.291 148 F C 0.919 176.675 175.800 -0.073 0.000 1.093 148 F CA 0.443 58.341 58.000 -0.169 0.000 1.263 148 F CB 0.015 38.722 39.000 -0.489 0.000 1.036 148 F HN 0.466 nan 8.300 nan 0.000 0.481 149 I N 1.663 122.328 120.570 0.158 0.000 2.815 149 I HA 0.064 4.179 4.170 -0.093 0.000 0.291 149 I C 1.569 177.680 176.117 -0.009 0.000 1.209 149 I CA 1.294 62.638 61.300 0.073 0.000 1.431 149 I CB -0.344 37.698 38.000 0.071 0.000 1.351 149 I HN 0.601 nan 8.210 nan 0.000 0.585 150 G N 5.597 114.376 108.800 -0.035 0.000 2.148 150 G HA2 -0.280 3.624 3.960 -0.093 0.000 0.254 150 G HA3 -0.280 3.624 3.960 -0.093 0.000 0.254 150 G C 0.514 175.375 174.900 -0.065 0.000 0.981 150 G CA 0.216 45.292 45.100 -0.040 0.000 0.670 150 G HN 0.672 nan 8.290 nan 0.000 0.528 151 R N 0.479 120.907 120.500 -0.120 0.000 2.437 151 R HA 0.533 4.818 4.340 -0.093 0.000 0.310 151 R C -0.441 175.763 176.300 -0.161 0.000 0.955 151 R CA -0.366 55.654 56.100 -0.133 0.000 0.851 151 R CB 0.852 31.059 30.300 -0.155 0.000 1.161 151 R HN 0.071 nan 8.270 nan 0.000 0.446 152 T N 5.761 120.251 114.554 -0.107 0.000 2.779 152 T HA 0.223 4.518 4.350 -0.093 0.000 0.296 152 T C 0.165 174.804 174.700 -0.102 0.000 0.938 152 T CA -0.124 61.919 62.100 -0.095 0.000 1.119 152 T CB 0.250 69.080 68.868 -0.063 0.000 0.891 152 T HN 0.343 nan 8.240 nan 0.000 0.526 153 L N 3.872 125.024 121.223 -0.118 0.000 2.276 153 L HA 0.422 4.706 4.340 -0.093 0.000 0.286 153 L C 0.655 177.493 176.870 -0.055 0.000 1.061 153 L CA -0.729 54.055 54.840 -0.093 0.000 0.807 153 L CB 1.021 43.001 42.059 -0.132 0.000 1.177 153 L HN 0.475 nan 8.230 nan 0.000 0.429 154 K N 5.517 125.905 120.400 -0.020 0.000 2.312 154 K HA 0.311 4.576 4.320 -0.093 0.000 0.287 154 K C -2.355 174.248 176.600 0.004 0.000 1.062 154 K CA -1.547 54.706 56.287 -0.057 0.000 0.934 154 K CB 0.973 33.387 32.500 -0.143 0.000 1.027 154 K HN 0.178 nan 8.250 nan 0.000 0.478 155 P HA -0.052 nan 4.420 nan 0.000 0.269 155 P C 0.918 178.230 177.300 0.019 0.000 1.215 155 P CA -0.403 62.602 63.100 -0.158 0.000 0.780 155 P CB 0.458 31.841 31.700 -0.527 0.000 0.898 156 I N 1.940 122.577 120.570 0.112 0.000 2.194 156 I HA -0.269 3.845 4.170 -0.093 0.000 0.246 156 I C 2.175 178.493 176.117 0.334 0.000 1.093 156 I CA 2.257 63.728 61.300 0.285 0.000 1.355 156 I CB -1.806 36.287 38.000 0.154 0.000 1.046 156 I HN 0.618 nan 8.210 nan 0.000 0.413 157 H N -0.212 119.020 119.070 0.270 0.000 2.456 157 H HA 0.002 4.503 4.556 -0.092 0.000 0.296 157 H C 1.974 177.418 175.328 0.193 0.000 1.079 157 H CA 1.343 57.519 56.048 0.214 0.000 1.322 157 H CB -0.960 28.897 29.762 0.158 0.000 1.388 157 H HN 0.112 nan 8.280 nan 0.000 0.538 158 S N -0.229 115.475 115.700 0.006 0.000 2.561 158 S HA 0.050 4.465 4.470 -0.093 0.000 0.225 158 S C -0.167 174.434 174.600 0.001 0.000 0.977 158 S CA -0.053 58.161 58.200 0.024 0.000 0.926 158 S CB -0.325 62.792 63.200 -0.137 0.000 0.769 158 S HN 0.334 nan 8.310 nan 0.000 0.533 159 Y N 0.000 120.357 120.300 0.096 0.000 2.660 159 Y HA 0.000 4.494 4.550 -0.094 0.000 0.201 159 Y CA 0.000 58.162 58.100 0.103 0.000 1.940 159 Y CB 0.000 38.543 38.460 0.139 0.000 1.050 159 Y HN 0.000 nan 8.280 nan 0.000 0.758