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 1fcg_1_A DATA FIRST_RESID 4 DATA SEQUENCE APPKAVLKLE PPWINVLQED SVTLTcQGAR SPESDSIQWF HNGNLIPTHT DATA SEQUENCE QPSYRFKANN NDSGEYTcQT GQTSLSDPVH LTVLFEWLVL QTPHLEFQEG DATA SEQUENCE ETIMLRcHSW KDKPLVKVTF FQNGKSQKFS HLDPTFSIPQ ANHSHSGDYH DATA SEQUENCE cTGNIGYTLF SSKPVTITVQ V 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.581 177.584 -0.006 0.000 1.274 4 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 4 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 5 P HA 0.450 nan 4.420 nan 0.000 0.268 5 P C -2.785 174.511 177.300 -0.006 0.000 1.205 5 P CA -0.670 62.427 63.100 -0.006 0.000 0.771 5 P CB -0.246 31.450 31.700 -0.006 0.000 0.858 6 P HA -0.028 nan 4.420 nan 0.000 0.269 6 P C -0.040 177.257 177.300 -0.006 0.000 1.205 6 P CA 0.300 63.397 63.100 -0.005 0.000 0.780 6 P CB 0.268 31.966 31.700 -0.004 0.000 0.858 7 K N 0.939 121.337 120.400 -0.004 0.000 2.218 7 K HA 0.623 4.944 4.320 0.000 0.000 0.276 7 K C 0.133 176.731 176.600 -0.004 0.000 1.022 7 K CA -0.848 55.436 56.287 -0.004 0.000 0.946 7 K CB 0.638 33.138 32.500 -0.000 0.000 1.000 7 K HN 0.407 nan 8.250 nan 0.000 0.468 8 A N 2.283 125.097 122.820 -0.010 0.000 2.448 8 A HA 0.289 4.609 4.320 0.000 0.000 0.239 8 A C -0.223 177.361 177.584 0.000 0.000 1.080 8 A CA -0.517 51.509 52.037 -0.017 0.000 0.779 8 A CB 0.377 19.349 19.000 -0.045 0.000 1.026 8 A HN 0.501 nan 8.150 nan 0.000 0.499 9 V N 2.658 122.576 119.914 0.007 0.000 2.443 9 V HA 0.302 4.423 4.120 0.000 0.000 0.293 9 V C -0.198 175.928 176.094 0.052 0.000 1.021 9 V CA -0.299 62.019 62.300 0.031 0.000 0.848 9 V CB 1.285 33.124 31.823 0.027 0.000 0.998 9 V HN 0.778 nan 8.190 nan 0.000 0.424 10 L N 5.469 126.744 121.223 0.087 0.000 2.290 10 L HA 0.476 4.816 4.340 0.000 0.000 0.284 10 L C 0.217 177.162 176.870 0.124 0.000 1.078 10 L CA 0.085 55.014 54.840 0.148 0.000 0.815 10 L CB 0.578 42.765 42.059 0.214 0.000 1.162 10 L HN 0.572 nan 8.230 nan 0.000 0.435 11 K N 5.332 125.806 120.400 0.122 0.000 2.244 11 K HA 0.391 4.711 4.320 0.000 0.000 0.260 11 K C -1.600 175.018 176.600 0.030 0.000 0.951 11 K CA -0.823 55.500 56.287 0.060 0.000 0.826 11 K CB 1.750 34.277 32.500 0.045 0.000 1.108 11 K HN 0.449 nan 8.250 nan 0.000 0.433 12 L N 3.929 125.133 121.223 -0.031 0.000 2.305 12 L HA 0.446 4.786 4.340 0.000 0.000 0.284 12 L C -1.165 175.611 176.870 -0.156 0.000 1.013 12 L CA 0.044 54.825 54.840 -0.098 0.000 0.819 12 L CB 1.350 43.356 42.059 -0.089 0.000 1.227 12 L HN 0.551 nan 8.230 nan 0.000 0.417 13 E N 6.393 126.482 120.200 -0.185 0.000 2.234 13 E HA 0.511 4.861 4.350 0.000 0.000 0.266 13 E C -2.600 173.868 176.600 -0.220 0.000 0.877 13 E CA -1.935 54.343 56.400 -0.203 0.000 0.758 13 E CB 1.867 31.473 29.700 -0.156 0.000 1.170 13 E HN 0.421 nan 8.360 nan 0.000 0.415 14 P HA 0.127 nan 4.420 nan 0.000 0.272 14 P C -2.037 174.993 177.300 -0.449 0.000 1.254 14 P CA -0.916 61.986 63.100 -0.331 0.000 0.795 14 P CB 0.400 31.932 31.700 -0.280 0.000 1.022 15 P HA -0.002 nan 4.420 nan 0.000 0.241 15 P C -0.193 176.851 177.300 -0.427 0.000 1.191 15 P CA 0.286 63.058 63.100 -0.547 0.000 0.771 15 P CB -0.147 31.214 31.700 -0.565 0.000 0.929 16 W N 1.947 123.196 121.300 -0.085 0.000 2.295 16 W HA 0.084 4.745 4.660 0.000 0.000 0.335 16 W C 1.889 178.384 176.519 -0.040 0.000 1.351 16 W CA -0.902 56.411 57.345 -0.054 0.000 1.273 16 W CB -0.219 29.220 29.460 -0.036 0.000 1.214 16 W HN -0.050 nan 8.180 nan 0.000 0.563 17 I N 0.458 121.154 120.570 0.210 0.000 3.603 17 I HA 0.061 4.232 4.170 0.000 0.000 0.297 17 I C 0.223 176.457 176.117 0.196 0.000 1.269 17 I CA -0.044 61.352 61.300 0.160 0.000 1.361 17 I CB -0.330 37.751 38.000 0.135 0.000 1.063 17 I HN 0.332 nan 8.210 nan 0.000 0.448 18 N N 2.896 121.722 118.700 0.211 0.000 2.443 18 N HA 0.455 5.196 4.740 0.000 0.000 0.269 18 N C -0.576 175.037 175.510 0.172 0.000 0.985 18 N CA -0.547 52.612 53.050 0.182 0.000 0.921 18 N CB 2.292 40.877 38.487 0.163 0.000 1.195 18 N HN 0.175 nan 8.380 nan 0.000 0.492 19 V N -0.698 119.312 119.914 0.160 0.000 3.158 19 V HA 0.686 4.806 4.120 0.000 0.000 0.315 19 V C -0.234 175.963 176.094 0.171 0.000 1.148 19 V CA -1.138 61.260 62.300 0.163 0.000 1.042 19 V CB 1.519 33.413 31.823 0.118 0.000 1.101 19 V HN 0.466 nan 8.190 nan 0.000 0.448 20 L N 0.737 122.086 121.223 0.210 0.000 2.344 20 L HA 0.510 4.850 4.340 0.000 0.000 0.272 20 L C 0.383 177.397 176.870 0.241 0.000 1.035 20 L CA -0.575 54.398 54.840 0.222 0.000 0.807 20 L CB 1.541 43.740 42.059 0.233 0.000 1.237 20 L HN 0.775 nan 8.230 nan 0.000 0.442 21 Q N 1.354 121.328 119.800 0.289 0.000 2.304 21 Q HA -0.077 4.263 4.340 0.000 0.000 0.301 21 Q C 0.035 176.203 176.000 0.279 0.000 1.063 21 Q CA 1.037 56.995 55.803 0.258 0.000 0.947 21 Q CB 0.227 29.112 28.738 0.245 0.000 1.201 21 Q HN 0.554 nan 8.270 nan 0.000 0.389 22 E N 0.258 120.538 120.200 0.134 0.000 4.217 22 E HA -0.200 4.151 4.350 0.000 0.000 0.365 22 E C -0.952 175.646 176.600 -0.003 0.000 0.647 22 E CA 0.474 56.899 56.400 0.041 0.000 1.399 22 E CB -0.469 29.220 29.700 -0.018 0.000 1.766 22 E HN 0.643 nan 8.360 nan 0.000 0.394 23 D N 0.727 121.147 120.400 0.034 0.000 2.372 23 D HA 0.202 4.842 4.640 0.000 0.000 0.243 23 D C -0.083 176.151 176.300 -0.110 0.000 1.121 23 D CA 0.211 54.212 54.000 0.003 0.000 0.898 23 D CB 1.073 41.909 40.800 0.060 0.000 1.202 23 D HN -0.112 nan 8.370 nan 0.000 0.428 24 S N 0.396 116.005 115.700 -0.150 0.000 2.523 24 S HA 0.395 4.865 4.470 0.000 0.000 0.275 24 S C -0.148 174.218 174.600 -0.390 0.000 1.281 24 S CA -0.707 57.337 58.200 -0.260 0.000 1.050 24 S CB 0.929 64.016 63.200 -0.189 0.000 0.937 24 S HN 0.143 nan 8.310 nan 0.000 0.492 25 V N 3.510 123.003 119.914 -0.702 0.000 2.487 25 V HA 0.474 4.594 4.120 0.000 0.000 0.298 25 V C -0.217 175.398 176.094 -0.798 0.000 1.028 25 V CA -0.664 61.133 62.300 -0.837 0.000 0.860 25 V CB 2.111 33.170 31.823 -1.274 0.000 0.991 25 V HN 0.890 nan 8.190 nan 0.000 0.427 26 T N 6.384 120.636 114.554 -0.504 0.000 2.833 26 T HA 0.610 4.960 4.350 0.000 0.000 0.297 26 T C -0.430 174.089 174.700 -0.301 0.000 1.015 26 T CA -0.297 61.574 62.100 -0.382 0.000 0.963 26 T CB 0.730 69.459 68.868 -0.231 0.000 0.955 26 T HN 0.338 nan 8.240 nan 0.000 0.449 27 L N 3.128 124.148 121.223 -0.337 0.000 2.289 27 L HA 0.577 4.917 4.340 0.000 0.000 0.285 27 L C 0.303 177.232 176.870 0.097 0.000 1.049 27 L CA -0.623 54.121 54.840 -0.161 0.000 0.804 27 L CB 1.344 43.215 42.059 -0.313 0.000 1.195 27 L HN 0.547 nan 8.230 nan 0.000 0.428 28 T N 1.320 116.033 114.554 0.264 0.000 2.812 28 T HA 0.173 4.523 4.350 0.000 0.000 0.282 28 T C -0.754 174.164 174.700 0.363 0.000 0.990 28 T CA -0.342 61.958 62.100 0.334 0.000 0.960 28 T CB 1.384 70.340 68.868 0.147 0.000 0.948 28 T HN 0.589 nan 8.240 nan 0.000 0.438 29 c N 5.547 124.339 118.600 0.320 0.000 2.225 29 c HA 0.396 4.966 4.570 0.000 0.000 0.328 29 c C 0.252 174.346 174.090 0.007 0.000 1.187 29 c CA -0.447 55.881 56.329 -0.002 0.000 1.665 29 c CB -1.360 40.888 42.510 -0.436 0.000 2.253 29 c HN 0.807 nan 8.230 nan 0.000 0.497 30 Q N 3.648 123.458 119.800 0.017 0.000 2.230 30 Q HA 0.716 5.057 4.340 0.000 0.000 0.253 30 Q C 0.255 176.251 176.000 -0.007 0.000 0.919 30 Q CA -0.196 55.616 55.803 0.014 0.000 0.908 30 Q CB 1.876 30.629 28.738 0.025 0.000 1.245 30 Q HN 1.052 nan 8.270 nan 0.000 0.437 31 G N 0.210 109.006 108.800 -0.006 0.000 2.347 31 G HA2 0.300 4.261 3.960 0.000 0.000 0.321 31 G HA3 0.300 4.261 3.960 0.000 0.000 0.321 31 G C -1.493 173.400 174.900 -0.012 0.000 1.412 31 G CA -0.605 44.489 45.100 -0.011 0.000 0.990 31 G HN 0.693 nan 8.290 nan 0.000 0.637 32 A N 0.192 123.005 122.820 -0.011 0.000 2.511 32 A HA 0.701 5.021 4.320 0.000 0.000 0.242 32 A C 0.871 178.447 177.584 -0.014 0.000 1.069 32 A CA 0.650 52.681 52.037 -0.009 0.000 0.763 32 A CB 0.184 19.180 19.000 -0.008 0.000 1.001 32 A HN 0.819 nan 8.150 nan 0.000 0.498 33 R N 1.012 121.505 120.500 -0.012 0.000 2.923 33 R HA 0.630 4.971 4.340 0.000 0.000 0.252 33 R C -0.275 176.018 176.300 -0.011 0.000 1.130 33 R CA -0.701 55.390 56.100 -0.015 0.000 1.043 33 R CB 1.569 31.862 30.300 -0.013 0.000 1.205 33 R HN 0.691 nan 8.270 nan 0.000 0.495 34 S N 1.786 117.479 115.700 -0.012 0.000 2.672 34 S HA 0.312 4.782 4.470 0.000 0.000 0.276 34 S C -2.239 172.358 174.600 -0.005 0.000 1.207 34 S CA -1.105 57.091 58.200 -0.008 0.000 1.002 34 S CB 1.155 64.350 63.200 -0.009 0.000 0.998 34 S HN 0.448 nan 8.310 nan 0.000 0.542 35 P HA 0.206 nan 4.420 nan 0.000 0.231 35 P C -0.932 176.367 177.300 -0.002 0.000 1.811 35 P CA -0.127 62.972 63.100 -0.001 0.000 1.051 35 P CB -0.630 31.070 31.700 -0.001 0.000 1.951 36 E N -1.035 119.164 120.200 -0.002 0.000 2.383 36 E HA 0.334 4.685 4.350 0.000 0.000 0.275 36 E C -0.118 176.482 176.600 0.001 0.000 0.918 36 E CA -0.898 55.500 56.400 -0.002 0.000 0.764 36 E CB 1.249 30.945 29.700 -0.006 0.000 1.252 36 E HN -0.133 nan 8.360 nan 0.000 0.449 37 S N 1.060 116.761 115.700 0.001 0.000 2.371 37 S HA -0.071 4.399 4.470 0.000 0.000 0.224 37 S C 0.343 174.948 174.600 0.008 0.000 1.029 37 S CA 0.972 59.175 58.200 0.006 0.000 0.978 37 S CB -0.170 63.032 63.200 0.003 0.000 0.833 37 S HN 0.525 nan 8.310 nan 0.000 0.466 38 D N 1.666 122.066 120.400 -0.000 0.000 2.631 38 D HA 0.225 4.865 4.640 0.000 0.000 0.227 38 D C 0.785 177.079 176.300 -0.011 0.000 1.146 38 D CA 0.063 54.062 54.000 -0.002 0.000 1.009 38 D CB 0.719 41.511 40.800 -0.013 0.000 1.057 38 D HN 0.438 nan 8.370 nan 0.000 0.509 39 S N -0.073 115.622 115.700 -0.007 0.000 2.548 39 S HA 0.079 4.549 4.470 0.000 0.000 0.215 39 S C 0.737 175.300 174.600 -0.061 0.000 0.976 39 S CA -0.136 58.050 58.200 -0.025 0.000 0.908 39 S CB 0.435 63.627 63.200 -0.013 0.000 0.781 39 S HN 0.140 nan 8.310 nan 0.000 0.519 40 I N 1.857 122.377 120.570 -0.083 0.000 2.465 40 I HA 0.443 4.614 4.170 0.000 0.000 0.291 40 I C -0.406 175.556 176.117 -0.258 0.000 1.014 40 I CA -0.589 60.579 61.300 -0.219 0.000 1.093 40 I CB 1.659 39.465 38.000 -0.323 0.000 1.267 40 I HN 0.208 nan 8.210 nan 0.000 0.431 41 Q N 4.310 123.918 119.800 -0.320 0.000 2.278 41 Q HA 0.359 4.699 4.340 0.000 0.000 0.257 41 Q C -1.532 174.129 176.000 -0.566 0.000 0.928 41 Q CA -0.357 55.209 55.803 -0.394 0.000 0.932 41 Q CB 1.954 30.477 28.738 -0.360 0.000 1.221 41 Q HN 0.468 nan 8.270 nan 0.000 0.434 42 W N 2.509 123.548 121.300 -0.436 0.000 2.606 42 W HA 0.553 5.213 4.660 0.000 0.000 0.332 42 W C -0.819 175.453 176.519 -0.412 0.000 1.052 42 W CA -0.345 56.856 57.345 -0.238 0.000 1.223 42 W CB 1.080 30.474 29.460 -0.109 0.000 1.383 42 W HN 0.476 nan 8.180 nan 0.000 0.524 43 F N 1.102 121.281 119.950 0.381 0.000 2.576 43 F HA 0.301 4.828 4.527 0.001 0.000 0.313 43 F C -0.300 175.627 175.800 0.212 0.000 1.078 43 F CA -1.202 56.931 58.000 0.222 0.000 0.921 43 F CB 1.896 40.967 39.000 0.118 0.000 1.232 43 F HN 0.259 nan 8.300 nan 0.000 0.459 44 H N 3.277 122.421 119.070 0.124 0.000 2.800 44 H HA 0.268 4.825 4.556 0.000 0.000 0.322 44 H C -0.384 174.858 175.328 -0.144 0.000 0.979 44 H CA -0.565 55.350 56.048 -0.222 0.000 1.277 44 H CB 0.539 30.154 29.762 -0.244 0.000 1.484 44 H HN 0.764 nan 8.280 nan 0.000 0.512 45 N N 3.724 122.269 118.700 -0.257 0.000 2.725 45 N HA -0.187 4.554 4.740 0.000 0.000 0.249 45 N C 1.106 176.551 175.510 -0.108 0.000 1.103 45 N CA 1.525 54.429 53.050 -0.244 0.000 0.707 45 N CB -1.364 36.856 38.487 -0.446 0.000 1.043 45 N HN 1.096 nan 8.380 nan 0.000 0.553 46 G N -1.491 107.297 108.800 -0.020 0.000 2.205 46 G HA2 -0.356 3.604 3.960 0.000 0.000 0.261 46 G HA3 -0.356 3.604 3.960 0.000 0.000 0.261 46 G C -0.031 174.945 174.900 0.127 0.000 0.980 46 G CA 0.474 45.564 45.100 -0.017 0.000 0.632 46 G HN 0.621 nan 8.290 nan 0.000 0.533 47 N N 0.283 119.078 118.700 0.158 0.000 2.455 47 N HA 0.564 5.304 4.740 0.000 0.000 0.280 47 N C 0.022 175.706 175.510 0.290 0.000 1.055 47 N CA -0.744 52.418 53.050 0.187 0.000 0.961 47 N CB 1.890 40.417 38.487 0.066 0.000 1.121 47 N HN 0.311 nan 8.380 nan 0.000 0.476 48 L N 2.774 124.151 121.223 0.256 0.000 2.485 48 L HA 0.187 4.527 4.340 0.000 0.000 0.275 48 L C -0.699 176.152 176.870 -0.032 0.000 1.207 48 L CA 0.457 55.270 54.840 -0.046 0.000 0.855 48 L CB 0.198 42.210 42.059 -0.078 0.000 1.114 48 L HN 0.528 nan 8.230 nan 0.000 0.485 49 I N 7.828 128.349 120.570 -0.080 0.000 2.310 49 I HA 0.255 4.425 4.170 0.000 0.000 0.287 49 I C -1.351 174.729 176.117 -0.062 0.000 1.073 49 I CA -1.306 59.973 61.300 -0.034 0.000 1.216 49 I CB 1.005 38.974 38.000 -0.051 0.000 1.415 49 I HN 0.623 nan 8.210 nan 0.000 0.480 50 P HA -0.076 nan 4.420 nan 0.000 0.233 50 P C 1.125 178.370 177.300 -0.093 0.000 1.167 50 P CA 0.961 64.021 63.100 -0.068 0.000 0.770 50 P CB 0.010 31.680 31.700 -0.049 0.000 0.837 51 T N -5.070 109.408 114.554 -0.126 0.000 3.107 51 T HA 0.051 4.401 4.350 0.000 0.000 0.249 51 T C 0.672 175.034 174.700 -0.564 0.000 1.096 51 T CA 0.197 62.128 62.100 -0.280 0.000 1.012 51 T CB -0.556 68.148 68.868 -0.273 0.000 0.977 51 T HN 0.164 nan 8.240 nan 0.000 0.527 52 H N 1.479 120.439 119.070 -0.184 0.000 2.727 52 H HA 0.405 4.962 4.556 0.001 0.000 0.330 52 H C 0.132 175.472 175.328 0.020 0.000 0.986 52 H CA -0.151 55.776 56.048 -0.201 0.000 1.251 52 H CB 1.919 31.256 29.762 -0.707 0.000 1.493 52 H HN 0.344 nan 8.280 nan 0.000 0.515 53 T N -0.410 114.236 114.554 0.153 0.000 3.275 53 T HA 0.142 4.492 4.350 0.000 0.000 0.298 53 T C 0.323 175.135 174.700 0.186 0.000 0.988 53 T CA -0.553 61.640 62.100 0.156 0.000 0.936 53 T CB 0.700 69.589 68.868 0.035 0.000 1.159 53 T HN 0.265 nan 8.240 nan 0.000 0.519 54 Q N 1.384 121.360 119.800 0.293 0.000 2.180 54 Q HA 0.400 4.740 4.340 0.000 0.000 0.241 54 Q C -2.057 174.177 176.000 0.389 0.000 0.970 54 Q CA -2.482 53.474 55.803 0.255 0.000 0.919 54 Q CB 1.398 30.255 28.738 0.199 0.000 1.222 54 Q HN -0.013 nan 8.270 nan 0.000 0.482 55 P HA -0.052 nan 4.420 nan 0.000 0.219 55 P C -0.137 177.409 177.300 0.409 0.000 1.146 55 P CA 1.188 64.441 63.100 0.254 0.000 0.808 55 P CB 0.436 32.217 31.700 0.134 0.000 0.779 56 S N -1.472 114.438 115.700 0.349 0.000 2.500 56 S HA 0.486 4.956 4.470 0.000 0.000 0.301 56 S C -1.501 173.224 174.600 0.208 0.000 1.092 56 S CA -0.336 58.023 58.200 0.266 0.000 1.030 56 S CB 0.898 64.170 63.200 0.121 0.000 1.031 56 S HN -0.064 nan 8.310 nan 0.000 0.483 57 Y N 3.676 123.844 120.300 -0.220 0.000 2.332 57 Y HA 0.537 5.088 4.550 0.000 0.000 0.326 57 Y C -0.616 175.081 175.900 -0.338 0.000 0.978 57 Y CA -1.180 56.642 58.100 -0.464 0.000 1.205 57 Y CB 0.622 38.330 38.460 -1.254 0.000 1.131 57 Y HN 0.643 nan 8.280 nan 0.000 0.462 58 R N 7.095 127.470 120.500 -0.207 0.000 2.387 58 R HA 0.626 4.967 4.340 0.000 0.000 0.314 58 R C -1.706 174.435 176.300 -0.264 0.000 0.958 58 R CA -0.469 55.441 56.100 -0.317 0.000 0.846 58 R CB 0.817 31.021 30.300 -0.159 0.000 1.147 58 R HN 0.607 nan 8.270 nan 0.000 0.447 59 F N 0.400 120.045 119.950 -0.509 0.000 2.664 59 F HA 0.514 5.041 4.527 0.000 0.000 0.317 59 F C -1.227 174.427 175.800 -0.244 0.000 1.108 59 F CA -1.447 56.332 58.000 -0.368 0.000 0.957 59 F CB 1.114 39.818 39.000 -0.493 0.000 1.365 59 F HN 0.227 nan 8.300 nan 0.000 0.475 60 K N 1.821 122.245 120.400 0.041 0.000 2.264 60 K HA 0.717 5.037 4.320 0.000 0.000 0.277 60 K C -0.378 176.296 176.600 0.124 0.000 1.067 60 K CA -0.476 55.807 56.287 -0.007 0.000 0.900 60 K CB 0.915 33.424 32.500 0.015 0.000 1.124 60 K HN 0.948 nan 8.250 nan 0.000 0.469 61 A N 4.734 127.589 122.820 0.059 0.000 2.498 61 A HA 0.161 4.482 4.320 0.000 0.000 0.239 61 A C -0.488 177.177 177.584 0.135 0.000 1.068 61 A CA -0.147 52.005 52.037 0.191 0.000 0.766 61 A CB 0.090 19.144 19.000 0.091 0.000 1.003 61 A HN 0.955 nan 8.150 nan 0.000 0.497 62 N N 1.280 120.055 118.700 0.125 0.000 2.761 62 N HA 0.165 4.905 4.740 0.000 0.000 0.283 62 N C 0.323 175.868 175.510 0.057 0.000 1.377 62 N CA -0.482 52.602 53.050 0.057 0.000 0.791 62 N CB 0.497 38.994 38.487 0.016 0.000 1.540 62 N HN 0.599 nan 8.380 nan 0.000 0.539 63 N N 1.240 119.946 118.700 0.011 0.000 2.061 63 N HA -0.268 4.473 4.740 0.000 0.000 0.193 63 N C 0.708 176.252 175.510 0.056 0.000 1.030 63 N CA 1.961 55.023 53.050 0.021 0.000 0.856 63 N CB -1.173 37.297 38.487 -0.029 0.000 1.023 63 N HN 0.690 nan 8.380 nan 0.000 0.424 64 N N -0.297 118.432 118.700 0.049 0.000 2.575 64 N HA -0.066 4.675 4.740 0.000 0.000 0.192 64 N C -0.075 175.515 175.510 0.133 0.000 1.200 64 N CA 0.451 53.551 53.050 0.084 0.000 0.897 64 N CB -0.078 38.446 38.487 0.061 0.000 0.990 64 N HN 0.225 nan 8.380 nan 0.000 0.449 65 D N -0.353 120.102 120.400 0.093 0.000 2.350 65 D HA 0.061 4.701 4.640 0.000 0.000 0.213 65 D C -0.148 176.248 176.300 0.160 0.000 1.031 65 D CA 0.168 54.188 54.000 0.033 0.000 0.861 65 D CB 0.120 40.971 40.800 0.084 0.000 0.926 65 D HN 0.134 nan 8.370 nan 0.000 0.520 66 S N -0.036 115.779 115.700 0.192 0.000 2.576 66 S HA 0.484 4.954 4.470 0.000 0.000 0.272 66 S C 0.879 175.594 174.600 0.192 0.000 1.352 66 S CA 0.365 58.670 58.200 0.175 0.000 1.021 66 S CB 1.290 64.573 63.200 0.139 0.000 0.887 66 S HN 0.459 nan 8.310 nan 0.000 0.542 67 G N 1.359 110.107 108.800 -0.086 0.000 2.315 67 G HA2 0.084 4.044 3.960 0.000 0.000 0.296 67 G HA3 0.084 4.044 3.960 0.000 0.000 0.296 67 G C -1.961 172.731 174.900 -0.347 0.000 1.289 67 G CA -0.930 44.042 45.100 -0.215 0.000 0.996 67 G HN 0.510 nan 8.290 nan 0.000 0.487 68 E N -0.148 119.936 120.200 -0.193 0.000 2.216 68 E HA 0.574 4.925 4.350 0.000 0.000 0.279 68 E C -1.153 175.401 176.600 -0.077 0.000 0.997 68 E CA -0.163 56.214 56.400 -0.039 0.000 0.817 68 E CB 1.465 31.194 29.700 0.049 0.000 1.096 68 E HN 0.386 nan 8.360 nan 0.000 0.393 69 Y N 0.342 120.758 120.300 0.193 0.000 2.429 69 Y HA 0.360 4.911 4.550 0.000 0.000 0.342 69 Y C 0.676 176.745 175.900 0.282 0.000 1.004 69 Y CA -0.489 57.778 58.100 0.278 0.000 1.075 69 Y CB 1.998 40.627 38.460 0.281 0.000 1.214 69 Y HN 0.351 nan 8.280 nan 0.000 0.455 70 T N -0.866 113.974 114.554 0.477 0.000 2.864 70 T HA 0.778 5.128 4.350 0.000 0.000 0.299 70 T C -0.738 174.214 174.700 0.420 0.000 1.166 70 T CA -0.929 61.383 62.100 0.353 0.000 1.007 70 T CB 1.145 70.124 68.868 0.185 0.000 1.219 70 T HN 0.946 nan 8.240 nan 0.000 0.506 71 c N 0.186 118.901 118.600 0.192 0.000 3.241 71 c HA 0.929 5.500 4.570 0.000 0.000 0.312 71 c C -1.288 172.792 174.090 -0.016 0.000 1.350 71 c CA -0.602 55.687 56.329 -0.066 0.000 1.415 71 c CB 0.931 43.035 42.510 -0.678 0.000 1.770 71 c HN 1.315 nan 8.230 nan 0.000 0.466 72 Q N 0.437 120.197 119.800 -0.066 0.000 2.435 72 Q HA 0.690 5.031 4.340 0.000 0.000 0.282 72 Q C -1.016 174.930 176.000 -0.090 0.000 1.020 72 Q CA -0.074 55.719 55.803 -0.017 0.000 0.820 72 Q CB 2.757 31.564 28.738 0.115 0.000 1.436 72 Q HN 0.949 nan 8.270 nan 0.000 0.395 73 T N 0.107 114.624 114.554 -0.062 0.000 2.927 73 T HA 0.411 4.762 4.350 0.000 0.000 0.286 73 T C 0.860 175.543 174.700 -0.028 0.000 1.040 73 T CA -0.104 61.959 62.100 -0.061 0.000 1.010 73 T CB 1.247 70.081 68.868 -0.057 0.000 1.177 73 T HN 0.773 nan 8.240 nan 0.000 0.546 74 G N -0.139 108.646 108.800 -0.024 0.000 2.471 74 G HA2 -0.101 3.859 3.960 0.000 0.000 0.219 74 G HA3 -0.101 3.859 3.960 0.000 0.000 0.219 74 G C 0.956 175.850 174.900 -0.010 0.000 1.125 74 G CA 0.449 45.542 45.100 -0.012 0.000 0.775 74 G HN 0.487 nan 8.290 nan 0.000 0.548 75 Q N 0.301 120.094 119.800 -0.013 0.000 2.194 75 Q HA 0.134 4.474 4.340 0.000 0.000 0.214 75 Q C 0.477 176.470 176.000 -0.011 0.000 0.838 75 Q CA 0.320 56.117 55.803 -0.011 0.000 0.972 75 Q CB 0.710 29.442 28.738 -0.011 0.000 1.131 75 Q HN 0.559 nan 8.270 nan 0.000 0.498 76 T N -2.220 112.326 114.554 -0.013 0.000 2.901 76 T HA 0.632 4.983 4.350 0.000 0.000 0.293 76 T C 0.196 174.890 174.700 -0.010 0.000 1.084 76 T CA -0.732 61.360 62.100 -0.013 0.000 1.008 76 T CB 1.974 70.831 68.868 -0.019 0.000 1.170 76 T HN 0.039 nan 8.240 nan 0.000 0.509 77 S N 0.862 116.555 115.700 -0.010 0.000 2.681 77 S HA 0.596 5.066 4.470 0.000 0.000 0.270 77 S C 0.116 174.708 174.600 -0.013 0.000 1.209 77 S CA -1.020 57.172 58.200 -0.012 0.000 0.988 77 S CB 0.300 63.492 63.200 -0.014 0.000 1.006 77 S HN 0.911 nan 8.310 nan 0.000 0.558 78 L N 2.687 123.897 121.223 -0.023 0.000 2.525 78 L HA 0.225 4.565 4.340 0.000 0.000 0.278 78 L C 0.735 177.599 176.870 -0.010 0.000 1.218 78 L CA 0.455 55.279 54.840 -0.026 0.000 0.878 78 L CB 0.302 42.308 42.059 -0.088 0.000 1.127 78 L HN 0.967 nan 8.230 nan 0.000 0.492 79 S N 2.910 118.617 115.700 0.012 0.000 2.589 79 S HA 0.190 4.660 4.470 0.000 0.000 0.265 79 S C -0.067 174.556 174.600 0.037 0.000 1.342 79 S CA -0.854 57.362 58.200 0.028 0.000 1.005 79 S CB 0.463 63.693 63.200 0.049 0.000 0.909 79 S HN 0.672 nan 8.310 nan 0.000 0.555 80 D N 2.638 123.065 120.400 0.044 0.000 2.382 80 D HA 0.306 4.946 4.640 0.000 0.000 0.240 80 D C -2.039 174.315 176.300 0.091 0.000 1.146 80 D CA -0.923 53.109 54.000 0.053 0.000 0.897 80 D CB 0.263 41.092 40.800 0.050 0.000 1.197 80 D HN 0.434 nan 8.370 nan 0.000 0.432 81 P HA 0.092 nan 4.420 nan 0.000 0.271 81 P C -0.599 176.806 177.300 0.174 0.000 1.218 81 P CA -0.326 62.860 63.100 0.144 0.000 0.780 81 P CB 0.785 32.562 31.700 0.128 0.000 0.901 82 V N 3.426 123.478 119.914 0.230 0.000 2.444 82 V HA 0.201 4.321 4.120 0.000 0.000 0.294 82 V C 0.146 176.416 176.094 0.292 0.000 1.022 82 V CA -0.573 61.869 62.300 0.236 0.000 0.850 82 V CB 1.075 33.023 31.823 0.208 0.000 0.992 82 V HN 0.642 nan 8.190 nan 0.000 0.426 83 H N 5.243 124.425 119.070 0.188 0.000 2.517 83 H HA 0.564 5.121 4.556 0.001 0.000 0.317 83 H C -1.261 174.193 175.328 0.210 0.000 1.080 83 H CA -0.437 55.729 56.048 0.196 0.000 1.301 83 H CB 1.819 31.661 29.762 0.134 0.000 1.425 83 H HN 0.494 nan 8.280 nan 0.000 0.471 84 L N 4.425 125.652 121.223 0.005 0.000 2.346 84 L HA 0.364 4.704 4.340 0.000 0.000 0.276 84 L C -0.752 176.209 176.870 0.152 0.000 1.006 84 L CA -0.230 54.710 54.840 0.168 0.000 0.817 84 L CB 2.145 44.352 42.059 0.246 0.000 1.272 84 L HN 0.563 nan 8.230 nan 0.000 0.421 85 T N 4.192 118.882 114.554 0.227 0.000 2.840 85 T HA 0.560 4.911 4.350 0.000 0.000 0.287 85 T C -0.952 173.853 174.700 0.175 0.000 0.991 85 T CA -0.367 61.866 62.100 0.222 0.000 0.964 85 T CB 1.366 70.384 68.868 0.251 0.000 0.954 85 T HN 0.324 nan 8.240 nan 0.000 0.438 86 V N 5.531 125.540 119.914 0.159 0.000 2.370 86 V HA 0.516 4.636 4.120 0.000 0.000 0.283 86 V C -0.102 176.073 176.094 0.134 0.000 1.023 86 V CA -0.736 61.651 62.300 0.145 0.000 0.857 86 V CB 1.007 32.915 31.823 0.142 0.000 0.985 86 V HN 0.717 nan 8.190 nan 0.000 0.443 87 L N 3.994 125.300 121.223 0.138 0.000 2.332 87 L HA 0.616 4.957 4.340 0.000 0.000 0.269 87 L C -0.831 176.141 176.870 0.170 0.000 1.016 87 L CA -0.600 54.316 54.840 0.127 0.000 0.809 87 L CB 1.792 43.908 42.059 0.095 0.000 1.280 87 L HN 0.547 nan 8.230 nan 0.000 0.447 88 F N 1.449 121.340 119.950 -0.097 0.000 2.564 88 F HA 0.492 5.020 4.527 0.000 0.000 0.361 88 F C -0.410 175.198 175.800 -0.320 0.000 1.161 88 F CA -0.383 57.475 58.000 -0.236 0.000 1.198 88 F CB 0.402 39.272 39.000 -0.217 0.000 1.424 88 F HN 0.422 nan 8.300 nan 0.000 0.517 89 E N 1.615 121.514 120.200 -0.503 0.000 2.429 89 E HA 0.166 4.516 4.350 0.000 0.000 0.276 89 E C -0.502 175.776 176.600 -0.537 0.000 0.953 89 E CA -0.665 55.453 56.400 -0.469 0.000 0.787 89 E CB 1.247 30.849 29.700 -0.163 0.000 1.307 89 E HN 0.533 nan 8.360 nan 0.000 0.458 90 W N 0.754 121.791 121.300 -0.438 0.000 2.518 90 W HA 0.155 4.815 4.660 0.000 0.000 0.273 90 W C 0.177 176.475 176.519 -0.369 0.000 1.247 90 W CA 0.191 57.243 57.345 -0.489 0.000 1.288 90 W CB 0.538 29.481 29.460 -0.861 0.000 1.107 90 W HN 0.184 nan 8.180 nan 0.000 0.586 91 L N 0.185 121.401 121.223 -0.011 0.000 2.505 91 L HA 0.438 4.779 4.340 0.000 0.000 0.266 91 L C -0.690 176.182 176.870 0.004 0.000 0.954 91 L CA -1.108 53.722 54.840 -0.017 0.000 0.852 91 L CB 1.459 43.538 42.059 0.033 0.000 1.282 91 L HN -0.229 nan 8.230 nan 0.000 0.403 92 V N 2.181 122.091 119.914 -0.005 0.000 2.735 92 V HA 0.642 4.762 4.120 0.000 0.000 0.310 92 V C -0.690 175.423 176.094 0.030 0.000 1.061 92 V CA -0.966 61.353 62.300 0.032 0.000 0.913 92 V CB 1.812 33.665 31.823 0.050 0.000 1.005 92 V HN 0.730 nan 8.190 nan 0.000 0.428 93 L N 3.525 124.789 121.223 0.068 0.000 2.261 93 L HA 0.491 4.832 4.340 0.000 0.000 0.289 93 L C 0.221 177.127 176.870 0.060 0.000 1.059 93 L CA 0.305 55.196 54.840 0.084 0.000 0.816 93 L CB 0.740 42.907 42.059 0.180 0.000 1.191 93 L HN 0.834 nan 8.230 nan 0.000 0.431 94 Q N 3.287 123.043 119.800 -0.074 0.000 2.230 94 Q HA 0.481 4.821 4.340 0.000 0.000 0.248 94 Q C -0.529 175.506 176.000 0.059 0.000 0.915 94 Q CA -0.505 55.214 55.803 -0.140 0.000 0.900 94 Q CB 2.017 30.326 28.738 -0.716 0.000 1.229 94 Q HN 0.640 nan 8.270 nan 0.000 0.439 95 T N 0.203 114.950 114.554 0.322 0.000 2.883 95 T HA 0.415 4.766 4.350 0.000 0.000 0.301 95 T C -2.302 172.666 174.700 0.447 0.000 1.158 95 T CA -2.039 60.335 62.100 0.456 0.000 1.007 95 T CB 1.379 70.442 68.868 0.325 0.000 1.186 95 T HN 0.295 nan 8.240 nan 0.000 0.499 96 P HA 0.234 nan 4.420 nan 0.000 0.234 96 P C -0.342 176.624 177.300 -0.557 0.000 1.175 96 P CA 0.640 63.632 63.100 -0.180 0.000 0.801 96 P CB 0.282 31.809 31.700 -0.287 0.000 0.891 97 H N -2.659 116.421 119.070 0.016 0.000 3.008 97 H HA 0.393 4.950 4.556 0.000 0.000 0.354 97 H C 0.469 175.709 175.328 -0.148 0.000 1.252 97 H CA -0.724 55.175 56.048 -0.248 0.000 1.117 97 H CB 1.316 30.607 29.762 -0.785 0.000 1.857 97 H HN -0.319 nan 8.280 nan 0.000 0.547 98 L N -0.076 121.153 121.223 0.011 0.000 2.515 98 L HA 0.263 4.603 4.340 0.000 0.000 0.223 98 L C -0.234 176.682 176.870 0.075 0.000 1.079 98 L CA 0.726 55.619 54.840 0.090 0.000 0.857 98 L CB 0.305 42.415 42.059 0.085 0.000 1.050 98 L HN 0.538 nan 8.230 nan 0.000 0.476 99 E N -0.450 119.695 120.200 -0.092 0.000 2.248 99 E HA 0.544 4.895 4.350 0.000 0.000 0.267 99 E C -1.483 174.952 176.600 -0.275 0.000 0.877 99 E CA -0.537 55.842 56.400 -0.035 0.000 0.759 99 E CB 2.248 31.943 29.700 -0.009 0.000 1.182 99 E HN -0.170 nan 8.360 nan 0.000 0.418 100 F N 0.490 120.468 119.950 0.046 0.000 2.611 100 F HA 0.329 4.856 4.527 0.000 0.000 0.324 100 F C 0.326 176.137 175.800 0.018 0.000 1.061 100 F CA -1.074 56.928 58.000 0.004 0.000 0.954 100 F CB 1.450 40.463 39.000 0.021 0.000 1.301 100 F HN 0.172 nan 8.300 nan 0.000 0.482 101 Q N 0.506 120.421 119.800 0.192 0.000 2.214 101 Q HA 0.230 4.571 4.340 0.000 0.000 0.251 101 Q C -0.677 175.385 176.000 0.104 0.000 0.936 101 Q CA -0.760 55.111 55.803 0.115 0.000 0.894 101 Q CB 1.568 30.341 28.738 0.058 0.000 1.252 101 Q HN 0.627 nan 8.270 nan 0.000 0.448 102 E N -0.427 119.809 120.200 0.059 0.000 2.465 102 E HA 0.166 4.516 4.350 0.000 0.000 0.260 102 E C 0.688 177.288 176.600 0.001 0.000 0.980 102 E CA 1.353 57.749 56.400 -0.007 0.000 0.927 102 E CB 0.012 29.669 29.700 -0.072 0.000 0.934 102 E HN 0.776 nan 8.360 nan 0.000 0.459 103 G N 3.493 112.288 108.800 -0.008 0.000 2.284 103 G HA2 -0.289 3.672 3.960 0.000 0.000 0.230 103 G HA3 -0.289 3.672 3.960 0.000 0.000 0.230 103 G C 0.147 175.037 174.900 -0.016 0.000 1.021 103 G CA 0.174 45.267 45.100 -0.012 0.000 0.619 103 G HN 0.590 nan 8.290 nan 0.000 0.510 104 E N 0.795 120.999 120.200 0.006 0.000 2.428 104 E HA 0.413 4.763 4.350 0.000 0.000 0.257 104 E C -0.101 176.449 176.600 -0.084 0.000 1.197 104 E CA 0.561 56.968 56.400 0.011 0.000 0.974 104 E CB 0.344 30.124 29.700 0.134 0.000 0.976 104 E HN 0.138 nan 8.360 nan 0.000 0.463 105 T N 1.821 116.324 114.554 -0.085 0.000 2.744 105 T HA 0.339 4.689 4.350 0.000 0.000 0.291 105 T C 0.097 174.620 174.700 -0.295 0.000 0.957 105 T CA -0.400 61.592 62.100 -0.181 0.000 1.002 105 T CB 0.151 68.942 68.868 -0.127 0.000 0.919 105 T HN 0.226 nan 8.240 nan 0.000 0.468 106 I N 4.325 124.589 120.570 -0.511 0.000 2.304 106 I HA 0.338 4.508 4.170 0.000 0.000 0.291 106 I C 0.126 175.994 176.117 -0.415 0.000 1.018 106 I CA -0.236 60.633 61.300 -0.720 0.000 1.260 106 I CB 0.886 38.337 38.000 -0.915 0.000 1.390 106 I HN 0.414 nan 8.210 nan 0.000 0.475 107 M N 7.470 126.967 119.600 -0.172 0.000 2.227 107 M HA 0.543 5.024 4.480 0.000 0.000 0.335 107 M C -0.949 175.455 176.300 0.175 0.000 1.053 107 M CA -0.371 54.905 55.300 -0.039 0.000 0.973 107 M CB 1.717 34.340 32.600 0.038 0.000 1.623 107 M HN 0.413 nan 8.290 nan 0.000 0.434 108 L N 2.323 123.616 121.223 0.116 0.000 2.301 108 L HA 0.778 5.119 4.340 0.000 0.000 0.264 108 L C -0.546 176.392 176.870 0.113 0.000 1.016 108 L CA -1.037 53.907 54.840 0.174 0.000 0.821 108 L CB 2.428 44.591 42.059 0.173 0.000 1.346 108 L HN 0.647 nan 8.230 nan 0.000 0.429 109 R N 0.356 120.813 120.500 -0.071 0.000 2.584 109 R HA 0.443 4.783 4.340 0.000 0.000 0.276 109 R C -1.784 174.500 176.300 -0.026 0.000 1.046 109 R CA -0.472 55.577 56.100 -0.084 0.000 0.906 109 R CB 1.901 31.844 30.300 -0.594 0.000 1.215 109 R HN 0.728 nan 8.270 nan 0.000 0.449 110 c N 4.767 123.412 118.600 0.075 0.000 2.281 110 c HA 0.430 5.000 4.570 0.000 0.000 0.336 110 c C -0.457 173.627 174.090 -0.011 0.000 1.217 110 c CA -0.082 56.196 56.329 -0.085 0.000 1.730 110 c CB -0.655 41.662 42.510 -0.321 0.000 2.338 110 c HN 0.824 nan 8.230 nan 0.000 0.521 111 H N 4.309 123.300 119.070 -0.133 0.000 2.489 111 H HA 0.534 5.090 4.556 0.000 0.000 0.343 111 H C -0.205 175.103 175.328 -0.034 0.000 1.086 111 H CA -0.278 55.708 56.048 -0.104 0.000 1.198 111 H CB 1.849 31.509 29.762 -0.170 0.000 1.490 111 H HN 0.750 nan 8.280 nan 0.000 0.504 112 S N 3.537 119.084 115.700 -0.255 0.000 2.617 112 S HA 0.104 4.575 4.470 0.000 0.000 0.283 112 S C -0.428 173.941 174.600 -0.385 0.000 1.189 112 S CA -0.998 57.064 58.200 -0.230 0.000 1.036 112 S CB 1.170 64.338 63.200 -0.052 0.000 1.014 112 S HN 0.645 nan 8.310 nan 0.000 0.522 113 W N 2.922 124.031 121.300 -0.319 0.000 2.347 113 W HA 0.221 4.881 4.660 0.001 0.000 0.333 113 W C 0.593 177.022 176.519 -0.151 0.000 1.383 113 W CA 0.008 57.178 57.345 -0.290 0.000 1.283 113 W CB -0.456 28.776 29.460 -0.381 0.000 1.253 113 W HN 0.998 nan 8.180 nan 0.000 0.563 114 K N 4.510 124.580 120.400 -0.551 0.000 3.048 114 K HA -0.321 4.000 4.320 0.000 0.000 0.274 114 K C -0.007 176.477 176.600 -0.194 0.000 1.098 114 K CA 1.218 57.216 56.287 -0.482 0.000 0.807 114 K CB -1.220 30.799 32.500 -0.802 0.000 1.217 114 K HN 0.734 nan 8.250 nan 0.000 0.477 115 D N -0.652 119.710 120.400 -0.063 0.000 2.800 115 D HA -0.171 4.469 4.640 0.000 0.000 0.232 115 D C -0.415 175.877 176.300 -0.014 0.000 1.137 115 D CA 1.256 55.268 54.000 0.019 0.000 0.718 115 D CB -0.504 40.320 40.800 0.040 0.000 1.084 115 D HN 0.468 nan 8.370 nan 0.000 0.432 116 K N 0.651 121.043 120.400 -0.013 0.000 2.489 116 K HA 0.147 4.468 4.320 0.000 0.000 0.278 116 K C -2.259 174.336 176.600 -0.009 0.000 1.000 116 K CA -0.936 55.354 56.287 0.005 0.000 1.012 116 K CB 0.236 32.781 32.500 0.075 0.000 0.903 116 K HN -0.037 nan 8.250 nan 0.000 0.485 117 P HA -0.065 nan 4.420 nan 0.000 0.262 117 P C -0.944 176.338 177.300 -0.030 0.000 1.182 117 P CA 0.016 63.101 63.100 -0.025 0.000 0.761 117 P CB 0.383 32.060 31.700 -0.038 0.000 0.795 118 L N 5.613 126.826 121.223 -0.016 0.000 2.386 118 L HA 0.683 5.023 4.340 0.000 0.000 0.271 118 L C -0.704 176.157 176.870 -0.015 0.000 0.993 118 L CA -0.740 54.090 54.840 -0.017 0.000 0.819 118 L CB 2.047 44.098 42.059 -0.013 0.000 1.294 118 L HN 0.298 nan 8.230 nan 0.000 0.414 119 V N 1.035 120.943 119.914 -0.009 0.000 3.167 119 V HA 0.661 4.782 4.120 0.000 0.000 0.310 119 V C -0.263 175.824 176.094 -0.013 0.000 1.207 119 V CA -1.224 61.074 62.300 -0.003 0.000 1.059 119 V CB 1.680 33.526 31.823 0.038 0.000 1.079 119 V HN 0.697 nan 8.190 nan 0.000 0.446 120 K N -0.238 120.129 120.400 -0.055 0.000 3.244 120 K HA -0.097 4.223 4.320 0.000 0.000 0.270 120 K C -0.451 176.087 176.600 -0.103 0.000 1.016 120 K CA 0.678 56.930 56.287 -0.058 0.000 0.754 120 K CB -1.364 31.253 32.500 0.195 0.000 1.326 120 K HN 0.689 nan 8.250 nan 0.000 0.465 121 V N 1.104 120.837 119.914 -0.303 0.000 2.498 121 V HA 0.226 4.346 4.120 0.000 0.000 0.279 121 V C 0.740 176.641 176.094 -0.321 0.000 1.048 121 V CA -0.050 62.078 62.300 -0.287 0.000 0.967 121 V CB 1.766 33.415 31.823 -0.289 0.000 0.988 121 V HN 0.287 nan 8.190 nan 0.000 0.473 122 T N 5.462 119.833 114.554 -0.305 0.000 2.824 122 T HA 0.612 4.962 4.350 0.000 0.000 0.282 122 T C -0.811 173.508 174.700 -0.636 0.000 0.993 122 T CA -0.149 61.744 62.100 -0.344 0.000 0.967 122 T CB 0.857 69.496 68.868 -0.382 0.000 0.960 122 T HN 0.291 nan 8.240 nan 0.000 0.441 123 F N 2.737 122.351 119.950 -0.560 0.000 2.427 123 F HA 0.637 5.164 4.527 0.000 0.000 0.346 123 F C -0.326 175.092 175.800 -0.637 0.000 1.120 123 F CA -0.968 56.705 58.000 -0.544 0.000 1.033 123 F CB 0.911 39.443 39.000 -0.780 0.000 1.126 123 F HN 0.456 nan 8.300 nan 0.000 0.462 124 F N 1.546 121.364 119.950 -0.220 0.000 2.507 124 F HA 0.489 5.016 4.527 0.000 0.000 0.327 124 F C -0.150 175.527 175.800 -0.204 0.000 1.068 124 F CA -0.880 56.978 58.000 -0.235 0.000 0.965 124 F CB 1.684 40.437 39.000 -0.412 0.000 1.192 124 F HN 0.310 nan 8.300 nan 0.000 0.476 125 Q N 2.483 122.252 119.800 -0.051 0.000 2.309 125 Q HA 0.305 4.646 4.340 0.000 0.000 0.270 125 Q C -0.683 175.239 176.000 -0.130 0.000 1.023 125 Q CA -0.588 54.985 55.803 -0.383 0.000 0.758 125 Q CB 0.978 29.392 28.738 -0.539 0.000 1.247 125 Q HN 0.787 nan 8.270 nan 0.000 0.455 126 N N 3.074 121.719 118.700 -0.091 0.000 2.708 126 N HA -0.239 4.501 4.740 0.000 0.000 0.249 126 N C 0.534 176.067 175.510 0.037 0.000 1.097 126 N CA 1.617 54.661 53.050 -0.009 0.000 0.710 126 N CB -1.402 37.076 38.487 -0.015 0.000 1.032 126 N HN 1.126 nan 8.380 nan 0.000 0.551 127 G N -0.984 107.873 108.800 0.095 0.000 2.159 127 G HA2 -0.361 3.599 3.960 0.000 0.000 0.256 127 G HA3 -0.361 3.599 3.960 0.000 0.000 0.256 127 G C -0.039 174.979 174.900 0.196 0.000 0.977 127 G CA 0.846 46.002 45.100 0.093 0.000 0.652 127 G HN 0.673 nan 8.290 nan 0.000 0.531 128 K N 0.866 121.399 120.400 0.221 0.000 2.323 128 K HA 0.595 4.915 4.320 0.000 0.000 0.259 128 K C 0.541 177.247 176.600 0.176 0.000 0.947 128 K CA 0.001 56.408 56.287 0.201 0.000 0.819 128 K CB 1.240 33.794 32.500 0.090 0.000 1.109 128 K HN 0.277 nan 8.250 nan 0.000 0.429 129 S N 2.951 118.703 115.700 0.087 0.000 2.549 129 S HA 0.044 4.515 4.470 0.000 0.000 0.283 129 S C 0.442 174.968 174.600 -0.124 0.000 1.320 129 S CA -0.013 58.037 58.200 -0.249 0.000 1.058 129 S CB 0.895 63.888 63.200 -0.346 0.000 0.882 129 S HN 0.701 nan 8.310 nan 0.000 0.498 130 Q N 2.458 122.161 119.800 -0.162 0.000 2.391 130 Q HA 0.355 4.695 4.340 0.000 0.000 0.243 130 Q C -0.013 175.965 176.000 -0.038 0.000 0.874 130 Q CA 0.566 56.338 55.803 -0.051 0.000 0.950 130 Q CB 0.405 29.130 28.738 -0.023 0.000 1.103 130 Q HN 0.797 nan 8.270 nan 0.000 0.544 131 K N -0.223 120.097 120.400 -0.133 0.000 2.570 131 K HA 0.318 4.638 4.320 0.000 0.000 0.256 131 K C -1.982 174.631 176.600 0.022 0.000 0.939 131 K CA -0.460 55.820 56.287 -0.011 0.000 0.833 131 K CB 1.550 34.055 32.500 0.008 0.000 1.318 131 K HN -0.090 nan 8.250 nan 0.000 0.433 132 F N 2.242 122.141 119.950 -0.086 0.000 2.508 132 F HA 0.673 5.200 4.527 0.000 0.000 0.325 132 F C -1.097 174.656 175.800 -0.077 0.000 1.090 132 F CA -0.282 57.642 58.000 -0.127 0.000 0.945 132 F CB 2.129 41.025 39.000 -0.174 0.000 1.156 132 F HN 0.399 nan 8.300 nan 0.000 0.463 133 S N 4.156 119.133 115.700 -1.205 0.000 2.546 133 S HA 0.313 4.784 4.470 0.000 0.000 0.272 133 S C 0.105 174.064 174.600 -1.068 0.000 1.140 133 S CA -0.646 57.055 58.200 -0.832 0.000 0.920 133 S CB 0.782 63.811 63.200 -0.286 0.000 1.083 133 S HN 0.832 nan 8.310 nan 0.000 0.476 134 H N 3.870 122.619 119.070 -0.536 0.000 2.457 134 H HA 0.119 4.675 4.556 0.001 0.000 0.294 134 H C 1.072 176.299 175.328 -0.168 0.000 1.064 134 H CA 1.835 57.724 56.048 -0.265 0.000 1.330 134 H CB 0.293 30.035 29.762 -0.032 0.000 1.395 134 H HN 0.517 nan 8.280 nan 0.000 0.541 135 L N -0.769 120.435 121.223 -0.033 0.000 2.854 135 L HA 0.149 4.490 4.340 0.000 0.000 0.249 135 L C 0.292 177.148 176.870 -0.023 0.000 1.091 135 L CA -0.156 54.678 54.840 -0.010 0.000 0.935 135 L CB 0.628 42.700 42.059 0.022 0.000 1.367 135 L HN -0.124 nan 8.230 nan 0.000 0.524 136 D N 2.868 123.249 120.400 -0.031 0.000 2.295 136 D HA 0.149 4.789 4.640 0.000 0.000 0.248 136 D C -1.774 174.561 176.300 0.058 0.000 1.154 136 D CA -2.002 52.007 54.000 0.015 0.000 0.857 136 D CB 1.603 42.416 40.800 0.020 0.000 1.117 136 D HN -0.030 nan 8.370 nan 0.000 0.468 137 P HA 0.092 nan 4.420 nan 0.000 0.261 137 P C -0.235 177.256 177.300 0.319 0.000 1.352 137 P CA -0.050 63.133 63.100 0.138 0.000 0.891 137 P CB 0.023 31.761 31.700 0.064 0.000 1.383 138 T N -2.825 111.893 114.554 0.274 0.000 2.932 138 T HA 0.679 5.030 4.350 0.000 0.000 0.289 138 T C -1.262 173.424 174.700 -0.022 0.000 1.039 138 T CA -0.844 61.370 62.100 0.189 0.000 1.024 138 T CB 1.939 70.875 68.868 0.113 0.000 1.090 138 T HN -0.106 nan 8.240 nan 0.000 0.496 139 F N 0.645 120.319 119.950 -0.461 0.000 2.588 139 F HA 0.702 5.229 4.527 0.000 0.000 0.314 139 F C -1.035 174.536 175.800 -0.380 0.000 1.134 139 F CA -0.530 57.061 58.000 -0.681 0.000 0.961 139 F CB 2.263 40.319 39.000 -1.575 0.000 1.239 139 F HN 0.765 nan 8.300 nan 0.000 0.448 140 S N 5.651 120.854 115.700 -0.830 0.000 2.536 140 S HA 0.756 5.226 4.470 0.000 0.000 0.287 140 S C -1.069 172.995 174.600 -0.894 0.000 1.101 140 S CA -0.544 57.239 58.200 -0.696 0.000 0.950 140 S CB 1.466 64.443 63.200 -0.371 0.000 1.056 140 S HN 0.499 nan 8.310 nan 0.000 0.481 141 I N 4.588 124.711 120.570 -0.745 0.000 2.466 141 I HA 0.330 4.501 4.170 0.000 0.000 0.279 141 I C -2.572 173.273 176.117 -0.454 0.000 1.033 141 I CA -2.169 58.733 61.300 -0.665 0.000 1.123 141 I CB 1.851 39.368 38.000 -0.805 0.000 1.237 141 I HN 0.320 nan 8.210 nan 0.000 0.460 142 P HA 0.190 nan 4.420 nan 0.000 0.279 142 P C -1.038 176.162 177.300 -0.167 0.000 1.239 142 P CA -0.310 62.666 63.100 -0.207 0.000 0.789 142 P CB 0.478 32.088 31.700 -0.150 0.000 0.933 143 Q N -0.207 119.523 119.800 -0.117 0.000 2.420 143 Q HA -0.155 4.186 4.340 0.000 0.000 0.367 143 Q C -0.101 175.880 176.000 -0.031 0.000 1.369 143 Q CA 0.348 56.113 55.803 -0.063 0.000 1.080 143 Q CB -1.801 26.917 28.738 -0.033 0.000 1.223 143 Q HN 0.618 nan 8.270 nan 0.000 0.315 144 A N 2.154 124.936 122.820 -0.064 0.000 2.425 144 A HA 0.518 4.838 4.320 0.000 0.000 0.242 144 A C 0.546 178.230 177.584 0.166 0.000 1.077 144 A CA 0.558 52.628 52.037 0.055 0.000 0.781 144 A CB 0.347 19.305 19.000 -0.070 0.000 1.020 144 A HN 0.751 nan 8.150 nan 0.000 0.494 145 N N -1.120 117.783 118.700 0.339 0.000 3.229 145 N HA 0.329 5.069 4.740 0.000 0.000 0.315 145 N C 0.088 175.592 175.510 -0.011 0.000 1.520 145 N CA -0.595 52.439 53.050 -0.027 0.000 0.769 145 N CB 0.288 38.704 38.487 -0.118 0.000 1.766 145 N HN 0.527 nan 8.380 nan 0.000 0.618 146 H N -1.543 117.540 119.070 0.021 0.000 2.491 146 H HA -0.022 4.534 4.556 0.001 0.000 0.290 146 H C 1.176 176.505 175.328 0.002 0.000 1.050 146 H CA 1.276 57.343 56.048 0.032 0.000 1.309 146 H CB 0.217 29.993 29.762 0.024 0.000 1.392 146 H HN 0.646 nan 8.280 nan 0.000 0.554 147 S N -0.342 115.354 115.700 -0.006 0.000 2.527 147 S HA -0.099 4.372 4.470 0.000 0.000 0.222 147 S C 1.216 175.782 174.600 -0.056 0.000 0.985 147 S CA 0.437 58.599 58.200 -0.063 0.000 0.921 147 S CB -0.251 62.874 63.200 -0.124 0.000 0.772 147 S HN 0.572 nan 8.310 nan 0.000 0.529 148 H N 1.171 120.331 119.070 0.151 0.000 2.551 148 H HA 0.325 4.882 4.556 0.001 0.000 0.266 148 H C 0.578 176.085 175.328 0.297 0.000 0.977 148 H CA 0.216 56.393 56.048 0.216 0.000 1.163 148 H CB 0.156 30.004 29.762 0.144 0.000 1.381 148 H HN 0.288 nan 8.280 nan 0.000 0.581 149 S N 0.369 116.260 115.700 0.319 0.000 2.579 149 S HA 0.437 4.908 4.470 0.000 0.000 0.275 149 S C 0.854 175.615 174.600 0.269 0.000 1.345 149 S CA 0.284 58.669 58.200 0.309 0.000 1.031 149 S CB 1.175 64.509 63.200 0.223 0.000 0.892 149 S HN 0.716 nan 8.310 nan 0.000 0.529 150 G N 1.699 110.673 108.800 0.291 0.000 2.356 150 G HA2 0.224 4.185 3.960 0.000 0.000 0.288 150 G HA3 0.224 4.185 3.960 0.000 0.000 0.288 150 G C -2.450 172.558 174.900 0.180 0.000 1.302 150 G CA -0.972 44.217 45.100 0.148 0.000 0.887 150 G HN 0.525 nan 8.290 nan 0.000 0.521 151 D N 0.554 120.984 120.400 0.050 0.000 2.274 151 D HA 0.572 5.212 4.640 0.000 0.000 0.239 151 D C -0.777 175.554 176.300 0.051 0.000 1.104 151 D CA 0.343 54.415 54.000 0.120 0.000 0.840 151 D CB 0.964 41.818 40.800 0.090 0.000 1.100 151 D HN 0.269 nan 8.370 nan 0.000 0.477 152 Y N 2.024 122.459 120.300 0.225 0.000 2.420 152 Y HA 0.371 4.921 4.550 0.001 0.000 0.334 152 Y C 0.919 177.002 175.900 0.304 0.000 1.094 152 Y CA -0.561 57.693 58.100 0.256 0.000 1.126 152 Y CB 1.452 40.062 38.460 0.250 0.000 1.217 152 Y HN 0.400 nan 8.280 nan 0.000 0.462 153 H N 0.136 119.395 119.070 0.315 0.000 2.981 153 H HA 0.696 5.252 4.556 0.000 0.000 0.327 153 H C -1.492 173.982 175.328 0.243 0.000 1.342 153 H CA -1.433 54.746 56.048 0.219 0.000 1.123 153 H CB 1.120 30.950 29.762 0.113 0.000 1.851 153 H HN 0.851 nan 8.280 nan 0.000 0.531 154 c N 0.531 119.175 118.600 0.074 0.000 2.971 154 c HA 0.916 5.486 4.570 0.000 0.000 0.310 154 c C 0.050 174.174 174.090 0.055 0.000 1.285 154 c CA -0.115 56.132 56.329 -0.137 0.000 1.593 154 c CB 1.169 43.390 42.510 -0.482 0.000 2.076 154 c HN 1.117 nan 8.230 nan 0.000 0.472 155 T N -0.818 113.750 114.554 0.024 0.000 2.906 155 T HA 0.930 5.280 4.350 0.000 0.000 0.295 155 T C -0.273 174.431 174.700 0.006 0.000 1.061 155 T CA 0.191 62.359 62.100 0.115 0.000 1.000 155 T CB 1.562 70.576 68.868 0.244 0.000 1.103 155 T HN 2.422 nan 8.240 nan 0.000 0.486 156 G N 0.870 109.706 108.800 0.061 0.000 2.579 156 G HA2 0.402 4.363 3.960 0.000 0.000 0.292 156 G HA3 0.402 4.363 3.960 0.000 0.000 0.292 156 G C -1.781 173.177 174.900 0.096 0.000 1.484 156 G CA -0.968 44.154 45.100 0.036 0.000 0.813 156 G HN 0.809 nan 8.290 nan 0.000 0.515 157 N N 0.270 119.013 118.700 0.071 0.000 2.422 157 N HA 0.392 5.133 4.740 0.000 0.000 0.264 157 N C -0.611 174.931 175.510 0.053 0.000 1.063 157 N CA -0.018 53.077 53.050 0.075 0.000 0.959 157 N CB 1.159 39.680 38.487 0.057 0.000 1.087 157 N HN 0.294 nan 8.380 nan 0.000 0.483 158 I N 2.356 122.981 120.570 0.093 0.000 2.389 158 I HA 0.269 4.439 4.170 0.000 0.000 0.288 158 I C 1.108 177.170 176.117 -0.092 0.000 0.999 158 I CA -0.298 60.983 61.300 -0.031 0.000 1.129 158 I CB 1.446 39.344 38.000 -0.171 0.000 1.288 158 I HN 0.696 nan 8.210 nan 0.000 0.444 159 G N 5.460 114.142 108.800 -0.196 0.000 2.557 159 G HA2 -0.345 3.615 3.960 0.000 0.000 0.292 159 G HA3 -0.345 3.615 3.960 0.000 0.000 0.292 159 G C -0.057 174.518 174.900 -0.541 0.000 1.162 159 G CA 0.415 45.288 45.100 -0.379 0.000 0.964 159 G HN 0.530 nan 8.290 nan 0.000 0.541 160 Y N 2.159 122.452 120.300 -0.012 0.000 2.641 160 Y HA 0.508 5.058 4.550 0.000 0.000 0.248 160 Y C 1.098 176.967 175.900 -0.053 0.000 1.170 160 Y CA 0.390 58.478 58.100 -0.020 0.000 1.201 160 Y CB 0.750 39.197 38.460 -0.022 0.000 1.232 160 Y HN 0.435 nan 8.280 nan 0.000 0.537 161 T N 1.624 116.184 114.554 0.010 0.000 2.823 161 T HA 0.417 4.768 4.350 0.000 0.000 0.279 161 T C -0.810 173.779 174.700 -0.184 0.000 0.998 161 T CA -0.528 61.484 62.100 -0.146 0.000 0.994 161 T CB 1.862 70.540 68.868 -0.316 0.000 0.960 161 T HN -0.080 nan 8.240 nan 0.000 0.448 162 L N 3.425 124.513 121.223 -0.226 0.000 2.349 162 L HA 0.599 4.939 4.340 0.000 0.000 0.275 162 L C -1.286 175.375 176.870 -0.349 0.000 1.115 162 L CA -0.005 54.748 54.840 -0.145 0.000 0.820 162 L CB -0.171 41.846 42.059 -0.070 0.000 1.135 162 L HN 0.538 nan 8.230 nan 0.000 0.445 163 F N 2.257 122.173 119.950 -0.057 0.000 2.579 163 F HA 0.591 5.118 4.527 0.000 0.000 0.324 163 F C 0.292 176.097 175.800 0.007 0.000 1.058 163 F CA -0.404 57.568 58.000 -0.047 0.000 0.944 163 F CB 2.204 41.166 39.000 -0.064 0.000 1.245 163 F HN 0.391 nan 8.300 nan 0.000 0.477 164 S N 0.707 116.542 115.700 0.225 0.000 2.513 164 S HA 0.587 5.057 4.470 0.000 0.000 0.299 164 S C -0.596 174.112 174.600 0.180 0.000 1.087 164 S CA -0.647 57.664 58.200 0.184 0.000 1.012 164 S CB 1.092 64.352 63.200 0.100 0.000 1.044 164 S HN 0.724 nan 8.310 nan 0.000 0.485 165 S N 4.107 119.922 115.700 0.191 0.000 2.672 165 S HA 0.579 5.050 4.470 0.000 0.000 0.276 165 S C -0.391 174.272 174.600 0.104 0.000 1.207 165 S CA -0.749 57.535 58.200 0.139 0.000 1.002 165 S CB 0.475 63.751 63.200 0.127 0.000 0.998 165 S HN 0.622 nan 8.310 nan 0.000 0.542 166 K N 1.512 121.954 120.400 0.069 0.000 2.168 166 K HA 0.429 4.750 4.320 0.000 0.000 0.258 166 K C -2.410 174.240 176.600 0.083 0.000 1.010 166 K CA -2.004 54.301 56.287 0.030 0.000 0.929 166 K CB 0.007 32.526 32.500 0.032 0.000 0.998 166 K HN 0.548 nan 8.250 nan 0.000 0.479 167 P HA 0.205 nan 4.420 nan 0.000 0.276 167 P C -0.706 176.684 177.300 0.150 0.000 1.244 167 P CA -0.469 62.709 63.100 0.130 0.000 0.801 167 P CB 0.766 32.499 31.700 0.055 0.000 1.006 168 V N 1.121 121.163 119.914 0.213 0.000 2.577 168 V HA 0.347 4.468 4.120 0.000 0.000 0.303 168 V C 0.284 176.533 176.094 0.260 0.000 1.042 168 V CA -0.614 61.815 62.300 0.213 0.000 0.872 168 V CB 1.745 33.702 31.823 0.224 0.000 0.998 168 V HN 0.701 nan 8.190 nan 0.000 0.423 169 T N 3.428 118.108 114.554 0.209 0.000 2.743 169 T HA 0.723 5.073 4.350 0.000 0.000 0.293 169 T C -0.445 174.405 174.700 0.249 0.000 0.945 169 T CA -0.321 61.910 62.100 0.220 0.000 1.030 169 T CB 0.496 69.454 68.868 0.150 0.000 0.912 169 T HN 0.407 nan 8.240 nan 0.000 0.483 170 I N 3.458 124.225 120.570 0.328 0.000 2.406 170 I HA 0.342 4.513 4.170 0.000 0.000 0.290 170 I C -0.012 176.303 176.117 0.330 0.000 0.999 170 I CA -0.783 60.725 61.300 0.346 0.000 1.124 170 I CB 2.031 40.248 38.000 0.361 0.000 1.289 170 I HN 0.668 nan 8.210 nan 0.000 0.441 171 T N 5.346 120.075 114.554 0.291 0.000 2.856 171 T HA 0.568 4.918 4.350 0.000 0.000 0.283 171 T C -0.248 174.627 174.700 0.293 0.000 1.008 171 T CA -0.505 61.746 62.100 0.252 0.000 0.997 171 T CB 2.517 71.487 68.868 0.170 0.000 0.992 171 T HN 0.188 nan 8.240 nan 0.000 0.454 172 V N 2.666 122.755 119.914 0.291 0.000 2.628 172 V HA 0.398 4.519 4.120 0.000 0.000 0.306 172 V C 0.252 176.558 176.094 0.352 0.000 1.045 172 V CA -1.101 61.386 62.300 0.311 0.000 0.905 172 V CB 1.703 33.703 31.823 0.295 0.000 0.997 172 V HN 0.948 nan 8.190 nan 0.000 0.436 173 Q N 1.730 121.715 119.800 0.309 0.000 3.416 173 Q HA 0.060 4.400 4.340 0.000 0.000 0.383 173 Q C -0.580 175.650 176.000 0.384 0.000 1.155 173 Q CA 1.625 57.637 55.803 0.349 0.000 0.990 173 Q CB -0.016 28.917 28.738 0.325 0.000 1.288 173 Q HN 0.792 nan 8.270 nan 0.000 0.571 174 V N 0.000 119.965 119.914 0.086 0.000 2.409 174 V HA 0.000 4.120 4.120 0.000 0.000 0.244 174 V CA 0.000 62.223 62.300 -0.128 0.000 1.235 174 V CB 0.000 31.589 31.823 -0.390 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556