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 1s3v_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.086 176.094 -0.013 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 G N 0.395 109.190 108.800 -0.009 0.000 2.331 2 G HA2 0.513 4.473 3.960 0.001 0.000 0.402 2 G HA3 0.513 4.473 3.960 0.001 0.000 0.402 2 G C -0.760 174.128 174.900 -0.019 0.000 1.275 2 G CA 0.400 45.486 45.100 -0.023 0.000 1.003 2 G HN 1.986 nan 8.290 nan 0.000 0.500 3 S N -1.465 114.201 115.700 -0.057 0.000 2.627 3 S HA 0.766 5.236 4.470 0.001 0.000 0.283 3 S C -1.263 173.250 174.600 -0.145 0.000 1.127 3 S CA -0.834 57.340 58.200 -0.044 0.000 0.863 3 S CB 2.253 65.453 63.200 -0.001 0.000 1.121 3 S HN 1.571 nan 8.310 nan 0.000 0.479 4 L N 2.579 123.734 121.223 -0.114 0.000 2.265 4 L HA 0.564 4.905 4.340 0.001 0.000 0.289 4 L C -1.034 175.720 176.870 -0.193 0.000 1.033 4 L CA -0.132 54.616 54.840 -0.153 0.000 0.814 4 L CB 0.183 42.192 42.059 -0.084 0.000 1.203 4 L HN 0.722 nan 8.230 nan 0.000 0.423 5 N N 3.631 122.144 118.700 -0.311 0.000 2.238 5 N HA 0.461 5.201 4.740 0.001 0.000 0.302 5 N C -1.443 174.092 175.510 0.042 0.000 1.072 5 N CA -0.407 52.472 53.050 -0.285 0.000 0.792 5 N CB 1.985 39.794 38.487 -1.129 0.000 1.425 5 N HN 0.431 nan 8.380 nan 0.000 0.478 6 C N 1.535 121.001 119.300 0.277 0.000 2.382 6 C HA 0.632 5.093 4.460 0.001 0.000 0.327 6 C C 0.424 175.765 174.990 0.586 0.000 1.250 6 C CA -0.672 58.610 59.018 0.440 0.000 1.707 6 C CB 0.279 28.256 27.740 0.396 0.000 2.272 6 C HN 0.666 nan 8.230 nan 0.000 0.506 7 I N 3.200 124.141 120.570 0.619 0.000 2.545 7 I HA 0.819 4.990 4.170 0.001 0.000 0.292 7 I C -1.167 175.182 176.117 0.388 0.000 1.040 7 I CA -0.199 61.418 61.300 0.528 0.000 1.068 7 I CB 1.413 39.679 38.000 0.444 0.000 1.251 7 I HN 0.482 nan 8.210 nan 0.000 0.424 8 V N 6.429 126.443 119.914 0.168 0.000 3.120 8 V HA 0.870 4.990 4.120 0.001 0.000 0.303 8 V C -1.278 174.803 176.094 -0.022 0.000 1.238 8 V CA -0.240 62.048 62.300 -0.020 0.000 1.008 8 V CB 2.188 33.629 31.823 -0.636 0.000 1.064 8 V HN 0.864 nan 8.190 nan 0.000 0.434 9 A N 4.632 127.467 122.820 0.025 0.000 2.318 9 A HA 0.901 5.221 4.320 0.001 0.000 0.317 9 A C -0.848 176.765 177.584 0.047 0.000 1.159 9 A CA -0.181 51.852 52.037 -0.007 0.000 0.799 9 A CB 1.476 20.494 19.000 0.030 0.000 1.194 9 A HN 1.856 nan 8.150 nan 0.000 0.479 10 V N 0.882 120.723 119.914 -0.122 0.000 2.789 10 V HA 0.858 4.979 4.120 0.001 0.000 0.311 10 V C 0.197 176.240 176.094 -0.084 0.000 1.073 10 V CA -0.249 62.051 62.300 -0.000 0.000 0.921 10 V CB 1.089 32.890 31.823 -0.038 0.000 1.009 10 V HN 1.238 nan 8.190 nan 0.000 0.426 11 S N 2.435 118.220 115.700 0.142 0.000 2.634 11 S HA 0.274 4.744 4.470 0.001 0.000 0.261 11 S C 0.836 175.517 174.600 0.135 0.000 1.271 11 S CA -0.076 58.228 58.200 0.173 0.000 0.985 11 S CB 0.929 64.428 63.200 0.498 0.000 0.968 11 S HN 0.831 nan 8.310 nan 0.000 0.568 12 Q N 1.065 120.936 119.800 0.118 0.000 2.181 12 Q HA -0.141 4.200 4.340 0.001 0.000 0.205 12 Q C 1.149 177.221 176.000 0.120 0.000 0.980 12 Q CA 1.491 57.343 55.803 0.083 0.000 0.862 12 Q CB -0.409 28.356 28.738 0.045 0.000 0.905 12 Q HN 0.876 nan 8.270 nan 0.000 0.429 13 N N -0.088 118.717 118.700 0.176 0.000 2.362 13 N HA -0.042 4.699 4.740 0.001 0.000 0.204 13 N C -0.004 175.716 175.510 0.350 0.000 1.166 13 N CA 0.243 53.429 53.050 0.226 0.000 0.831 13 N CB 0.249 38.880 38.487 0.240 0.000 1.008 13 N HN 0.110 nan 8.380 nan 0.000 0.472 14 M N -1.571 118.214 119.600 0.308 0.000 2.751 14 M HA -0.119 4.361 4.480 0.001 0.000 0.199 14 M C 0.405 176.951 176.300 0.409 0.000 0.550 14 M CA 0.671 56.184 55.300 0.354 0.000 0.640 14 M CB -2.468 30.355 32.600 0.372 0.000 2.351 14 M HN 0.352 nan 8.290 nan 0.000 0.613 15 G N 1.148 110.096 108.800 0.247 0.000 2.415 15 G HA2 0.576 4.536 3.960 0.001 0.000 0.269 15 G HA3 0.576 4.536 3.960 0.001 0.000 0.269 15 G C 1.003 175.917 174.900 0.025 0.000 1.209 15 G CA -0.128 44.874 45.100 -0.164 0.000 0.835 15 G HN 0.751 nan 8.290 nan 0.000 0.534 16 I N -0.308 120.176 120.570 -0.144 0.000 4.439 16 I HA 0.538 4.709 4.170 0.001 0.000 0.331 16 I C 0.573 176.529 176.117 -0.269 0.000 1.345 16 I CA -0.291 60.981 61.300 -0.046 0.000 1.193 16 I CB 0.908 38.983 38.000 0.126 0.000 1.221 16 I HN 0.575 nan 8.210 nan 0.000 0.429 17 G N 1.346 109.947 108.800 -0.332 0.000 2.677 17 G HA2 0.604 4.565 3.960 0.001 0.000 0.291 17 G HA3 0.604 4.565 3.960 0.001 0.000 0.291 17 G C -2.124 172.600 174.900 -0.292 0.000 1.435 17 G CA -0.635 44.274 45.100 -0.318 0.000 0.826 17 G HN 0.067 nan 8.290 nan 0.000 0.491 18 K N 0.671 120.926 120.400 -0.242 0.000 2.619 18 K HA 0.402 4.722 4.320 0.001 0.000 0.251 18 K C 0.241 176.769 176.600 -0.120 0.000 0.987 18 K CA -0.620 55.570 56.287 -0.162 0.000 0.844 18 K CB 0.472 32.872 32.500 -0.166 0.000 1.237 18 K HN 0.434 nan 8.250 nan 0.000 0.447 19 N N 3.281 121.936 118.700 -0.074 0.000 2.708 19 N HA -0.242 4.499 4.740 0.001 0.000 0.251 19 N C 0.473 175.946 175.510 -0.062 0.000 1.017 19 N CA 1.912 54.929 53.050 -0.054 0.000 0.742 19 N CB -1.007 37.453 38.487 -0.045 0.000 0.943 19 N HN 1.181 nan 8.380 nan 0.000 0.539 20 G N -1.648 107.111 108.800 -0.067 0.000 2.175 20 G HA2 -0.286 3.675 3.960 0.001 0.000 0.244 20 G HA3 -0.286 3.675 3.960 0.001 0.000 0.244 20 G C -0.214 174.629 174.900 -0.095 0.000 0.982 20 G CA 0.597 45.661 45.100 -0.060 0.000 0.641 20 G HN 0.660 nan 8.290 nan 0.000 0.527 21 D N -1.273 119.042 120.400 -0.142 0.000 2.781 21 D HA 0.667 5.308 4.640 0.001 0.000 0.295 21 D C 0.042 176.155 176.300 -0.312 0.000 1.143 21 D CA -0.737 53.152 54.000 -0.186 0.000 1.076 21 D CB 0.912 41.617 40.800 -0.158 0.000 1.444 21 D HN -0.021 nan 8.370 nan 0.000 0.567 22 L N 1.425 122.389 121.223 -0.432 0.000 2.439 22 L HA 0.346 4.686 4.340 0.001 0.000 0.261 22 L C -1.260 175.086 176.870 -0.873 0.000 1.153 22 L CA -1.602 52.726 54.840 -0.852 0.000 0.808 22 L CB 0.105 41.518 42.059 -1.077 0.000 1.126 22 L HN 0.340 nan 8.230 nan 0.000 0.460 23 P HA -0.070 nan 4.420 nan 0.000 0.221 23 P C -0.845 176.074 177.300 -0.634 0.000 1.150 23 P CA 0.766 63.465 63.100 -0.668 0.000 0.800 23 P CB 0.118 31.554 31.700 -0.440 0.000 0.787 24 W N -1.017 119.845 121.300 -0.729 0.000 2.485 24 W HA 0.652 5.311 4.660 -0.001 0.000 0.364 24 W C -2.589 173.695 176.519 -0.393 0.000 1.171 24 W CA -2.937 53.849 57.345 -0.933 0.000 1.304 24 W CB -1.451 27.278 29.460 -1.218 0.000 1.335 24 W HN -0.341 nan 8.180 nan 0.000 0.643 25 P HA 0.175 nan 4.420 nan 0.000 0.272 25 P C -2.284 175.067 177.300 0.086 0.000 1.240 25 P CA -1.258 61.867 63.100 0.040 0.000 0.791 25 P CB -0.330 31.422 31.700 0.086 0.000 0.978 26 P HA 0.073 nan 4.420 nan 0.000 0.263 26 P C -0.682 176.668 177.300 0.083 0.000 1.195 26 P CA 0.766 63.967 63.100 0.168 0.000 0.762 26 P CB 0.142 32.031 31.700 0.316 0.000 0.799 27 L N 4.701 125.857 121.223 -0.112 0.000 2.324 27 L HA 0.347 4.687 4.340 0.001 0.000 0.274 27 L C 1.766 178.604 176.870 -0.052 0.000 1.012 27 L CA -0.632 54.137 54.840 -0.119 0.000 0.859 27 L CB 1.141 43.006 42.059 -0.323 0.000 1.224 27 L HN 0.295 nan 8.230 nan 0.000 0.429 28 R N 0.911 121.507 120.500 0.160 0.000 2.091 28 R HA -0.131 4.210 4.340 0.001 0.000 0.238 28 R C 1.168 177.619 176.300 0.252 0.000 1.136 28 R CA 1.252 57.519 56.100 0.278 0.000 0.959 28 R CB -0.069 30.359 30.300 0.213 0.000 0.856 28 R HN 0.641 nan 8.270 nan 0.000 0.437 29 N N 0.563 119.397 118.700 0.222 0.000 2.396 29 N HA -0.112 4.628 4.740 0.001 0.000 0.180 29 N C 1.602 177.302 175.510 0.316 0.000 1.028 29 N CA 0.619 53.832 53.050 0.271 0.000 0.893 29 N CB 0.019 38.679 38.487 0.289 0.000 0.967 29 N HN 0.268 nan 8.380 nan 0.000 0.440 30 E N 0.565 120.856 120.200 0.152 0.000 2.076 30 E HA -0.005 4.346 4.350 0.001 0.000 0.190 30 E C 1.646 178.366 176.600 0.200 0.000 0.979 30 E CA 0.486 56.931 56.400 0.075 0.000 0.807 30 E CB -0.115 29.350 29.700 -0.393 0.000 0.761 30 E HN 0.312 nan 8.360 nan 0.000 0.454 31 F N 0.922 120.974 119.950 0.171 0.000 2.134 31 F HA -0.169 4.359 4.527 0.001 0.000 0.299 31 F C 2.650 178.575 175.800 0.208 0.000 1.097 31 F CA 0.870 58.972 58.000 0.169 0.000 1.264 31 F CB -0.027 39.031 39.000 0.096 0.000 1.001 31 F HN -0.083 nan 8.300 nan 0.000 0.479 32 R N -0.463 120.251 120.500 0.357 0.000 2.096 32 R HA -0.197 4.144 4.340 0.001 0.000 0.235 32 R C 2.049 178.455 176.300 0.176 0.000 1.127 32 R CA 1.434 57.670 56.100 0.227 0.000 0.968 32 R CB -1.261 29.151 30.300 0.185 0.000 0.861 32 R HN 0.428 nan 8.270 nan 0.000 0.440 33 Y N 0.477 120.831 120.300 0.090 0.000 2.220 33 Y HA -0.222 4.328 4.550 -0.000 0.000 0.291 33 Y C 2.188 178.033 175.900 -0.092 0.000 1.129 33 Y CA 1.363 59.426 58.100 -0.062 0.000 1.161 33 Y CB -0.460 37.908 38.460 -0.154 0.000 0.997 33 Y HN -0.020 nan 8.280 nan 0.000 0.522 34 F N 1.267 121.187 119.950 -0.051 0.000 2.075 34 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 34 F C 2.292 177.925 175.800 -0.278 0.000 1.113 34 F CA 2.124 60.014 58.000 -0.183 0.000 1.218 34 F CB -0.632 38.388 39.000 0.034 0.000 0.984 34 F HN 0.080 nan 8.300 nan 0.000 0.472 35 Q N 0.422 120.119 119.800 -0.171 0.000 2.050 35 Q HA -0.238 4.102 4.340 0.001 0.000 0.202 35 Q C 2.473 178.236 176.000 -0.394 0.000 0.980 35 Q CA 1.904 57.535 55.803 -0.286 0.000 0.840 35 Q CB -0.708 28.018 28.738 -0.020 0.000 0.898 35 Q HN 0.507 nan 8.270 nan 0.000 0.424 36 R N 0.044 120.353 120.500 -0.318 0.000 2.073 36 R HA -0.094 4.246 4.340 0.001 0.000 0.234 36 R C 2.321 178.336 176.300 -0.475 0.000 1.134 36 R CA 1.261 57.170 56.100 -0.317 0.000 0.952 36 R CB -0.002 30.170 30.300 -0.214 0.000 0.850 36 R HN 0.172 nan 8.270 nan 0.000 0.433 37 M N 0.316 119.476 119.600 -0.732 0.000 2.086 37 M HA -0.126 4.354 4.480 0.001 0.000 0.261 37 M C 2.377 177.959 176.300 -1.196 0.000 1.067 37 M CA 2.309 57.025 55.300 -0.973 0.000 1.116 37 M CB -1.094 30.701 32.600 -1.342 0.000 1.348 37 M HN 0.332 nan 8.290 nan 0.000 0.407 38 T N -3.515 110.243 114.554 -1.327 0.000 3.043 38 T HA 0.009 4.360 4.350 0.001 0.000 0.263 38 T C 1.636 175.956 174.700 -0.632 0.000 1.094 38 T CA 1.392 62.664 62.100 -1.380 0.000 1.127 38 T CB -0.391 67.690 68.868 -1.311 0.000 0.905 38 T HN 0.251 nan 8.240 nan 0.000 0.490 39 T N 1.824 116.091 114.554 -0.479 0.000 2.983 39 T HA 0.108 4.458 4.350 0.001 0.000 0.250 39 T C 0.839 175.450 174.700 -0.149 0.000 1.037 39 T CA 0.554 62.507 62.100 -0.244 0.000 1.142 39 T CB -0.395 68.350 68.868 -0.206 0.000 0.876 39 T HN 0.400 nan 8.240 nan 0.000 0.455 40 T N 3.021 117.475 114.554 -0.166 0.000 2.871 40 T HA 0.271 4.622 4.350 0.001 0.000 0.296 40 T C -0.099 174.592 174.700 -0.014 0.000 0.998 40 T CA 0.231 62.281 62.100 -0.083 0.000 1.162 40 T CB 0.289 69.101 68.868 -0.092 0.000 0.947 40 T HN 0.164 nan 8.240 nan 0.000 0.536 41 S N 1.348 117.045 115.700 -0.005 0.000 2.572 41 S HA 0.479 4.950 4.470 0.001 0.000 0.274 41 S C 0.478 175.083 174.600 0.009 0.000 1.150 41 S CA -0.636 57.575 58.200 0.018 0.000 0.944 41 S CB 1.257 64.468 63.200 0.019 0.000 1.071 41 S HN 0.701 nan 8.310 nan 0.000 0.479 42 S N 2.912 118.621 115.700 0.015 0.000 2.663 42 S HA 0.332 4.802 4.470 0.001 0.000 0.243 42 S C -0.153 174.452 174.600 0.008 0.000 1.009 42 S CA -0.300 57.905 58.200 0.009 0.000 0.988 42 S CB -0.038 63.167 63.200 0.009 0.000 0.896 42 S HN 0.485 nan 8.310 nan 0.000 0.502 43 V N 2.335 122.255 119.914 0.010 0.000 2.407 43 V HA 0.503 4.623 4.120 0.001 0.000 0.278 43 V C 0.224 176.321 176.094 0.005 0.000 1.037 43 V CA -0.669 61.636 62.300 0.008 0.000 0.900 43 V CB 1.088 32.917 31.823 0.010 0.000 0.983 43 V HN 0.322 nan 8.190 nan 0.000 0.459 44 E N 2.967 123.169 120.200 0.003 0.000 2.373 44 E HA 0.498 4.849 4.350 0.001 0.000 0.263 44 E C 1.208 177.808 176.600 0.001 0.000 1.073 44 E CA 0.982 57.382 56.400 0.001 0.000 0.894 44 E CB 1.066 30.766 29.700 0.000 0.000 1.008 44 E HN 0.911 nan 8.360 nan 0.000 0.420 45 G N 3.031 111.831 108.800 -0.000 0.000 2.267 45 G HA2 -0.296 3.664 3.960 0.001 0.000 0.257 45 G HA3 -0.296 3.664 3.960 0.001 0.000 0.257 45 G C 0.160 175.059 174.900 -0.002 0.000 0.998 45 G CA 0.777 45.876 45.100 -0.001 0.000 0.620 45 G HN 0.467 nan 8.290 nan 0.000 0.529 46 K N -0.098 120.302 120.400 -0.000 0.000 2.258 46 K HA 0.765 5.086 4.320 0.001 0.000 0.236 46 K C 0.039 176.640 176.600 0.002 0.000 1.008 46 K CA -0.688 55.599 56.287 0.000 0.000 0.869 46 K CB 1.392 33.894 32.500 0.002 0.000 1.171 46 K HN 0.264 nan 8.250 nan 0.000 0.447 47 Q N 0.420 120.221 119.800 0.003 0.000 2.456 47 Q HA 0.336 4.677 4.340 0.001 0.000 0.283 47 Q C -1.065 174.950 176.000 0.025 0.000 1.084 47 Q CA -1.144 54.662 55.803 0.006 0.000 0.801 47 Q CB 1.946 30.679 28.738 -0.008 0.000 1.434 47 Q HN 0.428 nan 8.270 nan 0.000 0.419 48 N N 0.799 119.529 118.700 0.049 0.000 2.483 48 N HA 0.356 5.097 4.740 0.001 0.000 0.269 48 N C -1.068 174.497 175.510 0.092 0.000 1.209 48 N CA -0.366 52.747 53.050 0.106 0.000 0.969 48 N CB 0.642 39.255 38.487 0.211 0.000 1.173 48 N HN 0.356 nan 8.380 nan 0.000 0.475 49 L N 1.331 122.615 121.223 0.102 0.000 2.307 49 L HA 0.495 4.836 4.340 0.001 0.000 0.284 49 L C -0.771 176.189 176.870 0.150 0.000 1.023 49 L CA -0.845 54.048 54.840 0.089 0.000 0.810 49 L CB 1.182 43.259 42.059 0.029 0.000 1.231 49 L HN 0.322 nan 8.230 nan 0.000 0.423 50 V N 3.537 123.546 119.914 0.158 0.000 2.417 50 V HA 0.625 4.745 4.120 0.001 0.000 0.291 50 V C -0.113 176.076 176.094 0.158 0.000 1.024 50 V CA -0.610 61.805 62.300 0.192 0.000 0.861 50 V CB 1.220 33.156 31.823 0.188 0.000 0.985 50 V HN 0.694 nan 8.190 nan 0.000 0.436 51 I N 6.817 127.473 120.570 0.144 0.000 2.378 51 I HA 0.671 4.842 4.170 0.001 0.000 0.291 51 I C 0.044 176.212 176.117 0.085 0.000 0.992 51 I CA -0.457 60.895 61.300 0.085 0.000 1.154 51 I CB 1.703 39.730 38.000 0.045 0.000 1.315 51 I HN 0.844 nan 8.210 nan 0.000 0.448 52 M N 4.204 123.834 119.600 0.050 0.000 2.470 52 M HA 0.696 5.177 4.480 0.001 0.000 0.285 52 M C -0.455 175.840 176.300 -0.008 0.000 1.213 52 M CA -0.695 54.628 55.300 0.039 0.000 0.901 52 M CB 1.822 34.496 32.600 0.123 0.000 1.718 52 M HN 0.482 nan 8.290 nan 0.000 0.469 53 G N 1.052 109.838 108.800 -0.024 0.000 2.621 53 G HA2 0.230 4.191 3.960 0.001 0.000 0.271 53 G HA3 0.230 4.191 3.960 0.001 0.000 0.271 53 G C 0.243 175.146 174.900 0.006 0.000 1.236 53 G CA -0.473 44.614 45.100 -0.022 0.000 0.958 53 G HN 1.002 nan 8.290 nan 0.000 0.512 54 K N -0.255 120.154 120.400 0.015 0.000 2.026 54 K HA -0.093 4.227 4.320 0.001 0.000 0.208 54 K C 2.353 179.050 176.600 0.162 0.000 1.048 54 K CA 1.381 57.698 56.287 0.051 0.000 0.929 54 K CB -0.205 32.372 32.500 0.128 0.000 0.713 54 K HN 0.447 nan 8.250 nan 0.000 0.439 55 K N -0.200 120.291 120.400 0.152 0.000 2.057 55 K HA -0.102 4.218 4.320 0.001 0.000 0.207 55 K C 2.131 178.802 176.600 0.118 0.000 1.049 55 K CA 1.960 58.342 56.287 0.159 0.000 0.931 55 K CB -0.175 32.383 32.500 0.096 0.000 0.714 55 K HN 0.231 nan 8.250 nan 0.000 0.440 56 T N 0.914 115.512 114.554 0.073 0.000 2.708 56 T HA -0.200 4.151 4.350 0.001 0.000 0.266 56 T C 1.266 176.005 174.700 0.065 0.000 1.037 56 T CA 1.104 63.232 62.100 0.047 0.000 1.146 56 T CB -0.377 68.506 68.868 0.025 0.000 0.865 56 T HN 0.458 nan 8.240 nan 0.000 0.435 57 W N 1.493 122.708 121.300 -0.142 0.000 2.302 57 W HA -0.229 4.433 4.660 0.003 0.000 0.320 57 W C 1.611 178.008 176.519 -0.203 0.000 1.241 57 W CA 1.260 58.459 57.345 -0.244 0.000 1.264 57 W CB -0.715 28.473 29.460 -0.453 0.000 1.154 57 W HN 0.315 nan 8.180 nan 0.000 0.483 58 F N 0.971 120.928 119.950 0.012 0.000 2.451 58 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 58 F C 2.652 178.372 175.800 -0.134 0.000 1.101 58 F CA 1.218 59.155 58.000 -0.104 0.000 1.436 58 F CB -0.650 38.366 39.000 0.026 0.000 1.074 58 F HN -0.244 nan 8.300 nan 0.000 0.553 59 S N 0.139 115.861 115.700 0.036 0.000 2.453 59 S HA 0.048 4.518 4.470 0.001 0.000 0.231 59 S C 0.870 175.408 174.600 -0.103 0.000 1.005 59 S CA 0.283 58.463 58.200 -0.034 0.000 0.949 59 S CB -0.330 62.840 63.200 -0.050 0.000 0.774 59 S HN 0.090 nan 8.310 nan 0.000 0.510 60 I N 3.245 123.716 120.570 -0.165 0.000 2.471 60 I HA 0.157 4.328 4.170 0.001 0.000 0.286 60 I C -2.421 173.556 176.117 -0.234 0.000 1.079 60 I CA -2.350 58.819 61.300 -0.219 0.000 1.398 60 I CB 0.470 38.305 38.000 -0.275 0.000 1.403 60 I HN -0.076 nan 8.210 nan 0.000 0.530 61 P HA -0.017 nan 4.420 nan 0.000 0.265 61 P C 0.516 177.700 177.300 -0.194 0.000 1.193 61 P CA 0.035 63.034 63.100 -0.168 0.000 0.765 61 P CB 0.596 32.203 31.700 -0.155 0.000 0.823 62 E N 2.511 122.616 120.200 -0.160 0.000 2.187 62 E HA -0.290 4.060 4.350 0.001 0.000 0.199 62 E C 1.413 177.931 176.600 -0.136 0.000 1.004 62 E CA 1.598 57.906 56.400 -0.155 0.000 0.813 62 E CB 0.001 29.646 29.700 -0.092 0.000 0.736 62 E HN 0.413 nan 8.360 nan 0.000 0.468 63 K N -0.205 120.125 120.400 -0.117 0.000 2.362 63 K HA -0.077 4.243 4.320 0.001 0.000 0.200 63 K C 0.719 177.255 176.600 -0.108 0.000 1.046 63 K CA 1.495 57.724 56.287 -0.098 0.000 0.952 63 K CB -0.012 32.436 32.500 -0.087 0.000 0.753 63 K HN 0.030 nan 8.250 nan 0.000 0.466 64 N N -0.176 118.439 118.700 -0.142 0.000 2.204 64 N HA 0.151 4.891 4.740 0.001 0.000 0.219 64 N C -0.928 174.492 175.510 -0.151 0.000 1.151 64 N CA -0.338 52.631 53.050 -0.134 0.000 0.867 64 N CB 0.719 39.114 38.487 -0.154 0.000 1.043 64 N HN 0.017 nan 8.380 nan 0.000 0.516 65 R N 1.240 121.617 120.500 -0.205 0.000 2.534 65 R HA 0.403 4.744 4.340 0.001 0.000 0.301 65 R C -2.462 173.765 176.300 -0.121 0.000 0.961 65 R CA -1.658 54.268 56.100 -0.290 0.000 0.871 65 R CB 1.649 31.557 30.300 -0.654 0.000 1.170 65 R HN 0.047 nan 8.270 nan 0.000 0.446 66 P HA 0.103 nan 4.420 nan 0.000 0.274 66 P C -0.501 176.845 177.300 0.076 0.000 1.246 66 P CA -0.396 62.776 63.100 0.120 0.000 0.795 66 P CB 0.799 32.613 31.700 0.190 0.000 1.006 67 L N 1.441 122.743 121.223 0.131 0.000 2.456 67 L HA 0.118 4.459 4.340 0.001 0.000 0.277 67 L C 1.166 178.089 176.870 0.088 0.000 1.124 67 L CA -0.148 54.748 54.840 0.094 0.000 0.880 67 L CB -0.393 41.745 42.059 0.131 0.000 1.192 67 L HN 0.302 nan 8.230 nan 0.000 0.463 68 K N 2.396 122.823 120.400 0.046 0.000 2.469 68 K HA 0.149 4.469 4.320 0.001 0.000 0.274 68 K C 1.214 177.825 176.600 0.020 0.000 0.983 68 K CA 0.603 56.913 56.287 0.038 0.000 0.974 68 K CB 0.235 32.743 32.500 0.012 0.000 0.913 68 K HN 0.835 nan 8.250 nan 0.000 0.493 69 G N 1.607 110.419 108.800 0.021 0.000 2.166 69 G HA2 -0.331 3.629 3.960 0.001 0.000 0.260 69 G HA3 -0.331 3.629 3.960 0.001 0.000 0.260 69 G C -0.175 174.722 174.900 -0.005 0.000 0.986 69 G CA 0.499 45.598 45.100 -0.002 0.000 0.683 69 G HN 0.571 nan 8.290 nan 0.000 0.527 70 R N -1.187 119.326 120.500 0.021 0.000 2.771 70 R HA 0.659 4.999 4.340 0.001 0.000 0.274 70 R C -0.081 176.250 176.300 0.052 0.000 0.987 70 R CA -1.037 55.082 56.100 0.032 0.000 0.908 70 R CB 1.481 31.803 30.300 0.036 0.000 1.213 70 R HN 0.157 nan 8.270 nan 0.000 0.468 71 I N 2.082 122.669 120.570 0.028 0.000 2.396 71 I HA 0.127 4.297 4.170 0.001 0.000 0.289 71 I C -0.084 176.170 176.117 0.228 0.000 1.056 71 I CA 0.022 61.321 61.300 -0.003 0.000 1.365 71 I CB 0.611 38.617 38.000 0.010 0.000 1.407 71 I HN 0.339 nan 8.210 nan 0.000 0.509 72 N N 8.053 127.078 118.700 0.543 0.000 2.425 72 N HA 0.444 5.185 4.740 0.001 0.000 0.268 72 N C -1.081 174.564 175.510 0.225 0.000 0.991 72 N CA -0.500 52.768 53.050 0.364 0.000 0.931 72 N CB 2.377 41.075 38.487 0.352 0.000 1.130 72 N HN 0.431 nan 8.380 nan 0.000 0.493 73 L N 3.042 124.338 121.223 0.122 0.000 2.381 73 L HA 0.486 4.827 4.340 0.001 0.000 0.274 73 L C -1.150 175.675 176.870 -0.076 0.000 0.988 73 L CA -0.725 54.152 54.840 0.061 0.000 0.824 73 L CB 1.545 43.669 42.059 0.109 0.000 1.263 73 L HN 0.134 nan 8.230 nan 0.000 0.410 74 V N 5.339 125.127 119.914 -0.210 0.000 2.481 74 V HA 0.364 4.485 4.120 0.001 0.000 0.286 74 V C -0.227 175.782 176.094 -0.143 0.000 1.042 74 V CA -0.548 61.590 62.300 -0.269 0.000 0.928 74 V CB 1.719 33.199 31.823 -0.571 0.000 0.986 74 V HN 0.566 nan 8.190 nan 0.000 0.462 75 L N 4.555 125.721 121.223 -0.096 0.000 2.287 75 L HA 0.780 5.121 4.340 0.001 0.000 0.287 75 L C -0.140 176.701 176.870 -0.047 0.000 1.022 75 L CA 0.783 55.591 54.840 -0.054 0.000 0.814 75 L CB 1.404 43.442 42.059 -0.036 0.000 1.217 75 L HN 0.775 nan 8.230 nan 0.000 0.420 76 S N 3.614 119.293 115.700 -0.034 0.000 2.556 76 S HA 0.469 4.939 4.470 0.001 0.000 0.280 76 S C 0.312 174.910 174.600 -0.004 0.000 1.141 76 S CA -0.624 57.567 58.200 -0.014 0.000 0.883 76 S CB 1.216 64.406 63.200 -0.018 0.000 1.103 76 S HN 0.737 nan 8.310 nan 0.000 0.453 77 R N 1.484 121.988 120.500 0.008 0.000 2.189 77 R HA 0.262 4.603 4.340 0.001 0.000 0.203 77 R C 1.394 177.703 176.300 0.015 0.000 1.012 77 R CA 0.693 56.799 56.100 0.010 0.000 1.015 77 R CB 0.134 30.442 30.300 0.013 0.000 0.938 77 R HN 0.669 nan 8.270 nan 0.000 0.472 78 E N 0.216 120.430 120.200 0.022 0.000 2.318 78 E HA 0.054 4.404 4.350 0.001 0.000 0.193 78 E C -0.036 176.584 176.600 0.032 0.000 0.998 78 E CA 0.112 56.530 56.400 0.029 0.000 0.859 78 E CB 0.354 30.077 29.700 0.039 0.000 0.812 78 E HN 0.210 nan 8.360 nan 0.000 0.492 79 L N 1.796 123.037 121.223 0.031 0.000 2.397 79 L HA 0.109 4.450 4.340 0.001 0.000 0.271 79 L C 1.393 178.270 176.870 0.012 0.000 1.148 79 L CA -0.124 54.734 54.840 0.030 0.000 0.825 79 L CB 0.624 42.693 42.059 0.017 0.000 1.117 79 L HN -0.089 nan 8.230 nan 0.000 0.456 80 K N 1.883 122.292 120.400 0.014 0.000 2.356 80 K HA 0.094 4.414 4.320 0.001 0.000 0.195 80 K C 0.191 176.790 176.600 -0.002 0.000 1.037 80 K CA 0.386 56.677 56.287 0.007 0.000 1.014 80 K CB 0.517 33.023 32.500 0.011 0.000 0.815 80 K HN 0.724 nan 8.250 nan 0.000 0.507 81 E N 0.644 120.838 120.200 -0.010 0.000 2.401 81 E HA 0.245 4.596 4.350 0.001 0.000 0.280 81 E C -3.167 173.401 176.600 -0.055 0.000 1.039 81 E CA -1.991 54.394 56.400 -0.026 0.000 0.814 81 E CB 1.428 31.118 29.700 -0.017 0.000 1.275 81 E HN -0.297 nan 8.360 nan 0.000 0.448 82 P HA 0.192 nan 4.420 nan 0.000 0.264 82 P C -2.387 174.826 177.300 -0.144 0.000 1.193 82 P CA -0.670 62.334 63.100 -0.161 0.000 0.763 82 P CB -0.550 31.039 31.700 -0.185 0.000 0.810 83 P HA 0.026 nan 4.420 nan 0.000 0.270 83 P C -0.129 177.157 177.300 -0.024 0.000 1.223 83 P CA -0.154 62.907 63.100 -0.064 0.000 0.785 83 P CB 0.331 31.939 31.700 -0.153 0.000 0.923 84 Q N 0.858 120.726 119.800 0.114 0.000 2.286 84 Q HA 0.236 4.576 4.340 0.001 0.000 0.290 84 Q C 1.048 177.146 176.000 0.163 0.000 1.049 84 Q CA 1.107 56.967 55.803 0.096 0.000 0.923 84 Q CB -0.575 28.230 28.738 0.112 0.000 1.183 84 Q HN 0.826 nan 8.270 nan 0.000 0.383 85 G N 2.214 111.045 108.800 0.051 0.000 2.258 85 G HA2 -0.288 3.672 3.960 0.001 0.000 0.233 85 G HA3 -0.288 3.672 3.960 0.001 0.000 0.233 85 G C 0.089 174.945 174.900 -0.073 0.000 1.006 85 G CA -0.042 45.102 45.100 0.073 0.000 0.620 85 G HN 1.028 nan 8.290 nan 0.000 0.511 86 A N 0.134 122.807 122.820 -0.244 0.000 2.340 86 A HA 0.699 5.020 4.320 0.001 0.000 0.268 86 A C 1.054 178.314 177.584 -0.539 0.000 1.100 86 A CA 0.469 52.168 52.037 -0.562 0.000 0.803 86 A CB 0.262 18.752 19.000 -0.850 0.000 1.043 86 A HN 0.395 nan 8.150 nan 0.000 0.488 87 H N 0.660 119.595 119.070 -0.225 0.000 2.431 87 H HA 0.192 4.749 4.556 0.000 0.000 0.295 87 H C -0.523 174.321 175.328 -0.806 0.000 1.038 87 H CA 1.135 56.930 56.048 -0.421 0.000 1.360 87 H CB 0.170 29.787 29.762 -0.241 0.000 1.433 87 H HN 0.605 nan 8.280 nan 0.000 0.536 88 F N -0.194 119.744 119.950 -0.021 0.000 2.613 88 F HA 0.403 4.931 4.527 0.001 0.000 0.314 88 F C -0.743 174.976 175.800 -0.135 0.000 1.075 88 F CA -1.182 56.783 58.000 -0.057 0.000 0.945 88 F CB 2.367 41.353 39.000 -0.023 0.000 1.310 88 F HN -0.210 nan 8.300 nan 0.000 0.467 89 L N 1.169 122.446 121.223 0.090 0.000 2.408 89 L HA 0.849 5.190 4.340 0.001 0.000 0.268 89 L C -1.160 175.729 176.870 0.031 0.000 0.986 89 L CA 0.024 54.855 54.840 -0.015 0.000 0.820 89 L CB 2.094 44.113 42.059 -0.067 0.000 1.303 89 L HN 0.535 nan 8.230 nan 0.000 0.411 90 S N 3.272 118.972 115.700 -0.001 0.000 2.549 90 S HA 0.488 4.958 4.470 0.001 0.000 0.280 90 S C 0.251 174.845 174.600 -0.011 0.000 1.109 90 S CA -0.745 57.454 58.200 -0.001 0.000 0.905 90 S CB 2.082 65.275 63.200 -0.011 0.000 1.081 90 S HN 0.776 nan 8.310 nan 0.000 0.477 91 R N 1.031 121.528 120.500 -0.004 0.000 2.276 91 R HA 0.153 4.493 4.340 0.001 0.000 0.196 91 R C 0.206 176.506 176.300 0.001 0.000 0.961 91 R CA 0.744 56.843 56.100 -0.002 0.000 1.024 91 R CB 0.032 30.334 30.300 0.003 0.000 0.940 91 R HN 0.677 nan 8.270 nan 0.000 0.480 92 S N -1.936 113.763 115.700 -0.001 0.000 2.587 92 S HA 0.129 4.600 4.470 0.001 0.000 0.269 92 S C 0.424 175.023 174.600 -0.002 0.000 1.154 92 S CA -1.047 57.156 58.200 0.005 0.000 0.824 92 S CB 0.873 64.082 63.200 0.015 0.000 1.118 92 S HN 0.052 nan 8.310 nan 0.000 0.462 93 L N 0.867 122.092 121.223 0.002 0.000 1.989 93 L HA -0.145 4.195 4.340 0.001 0.000 0.211 93 L C 1.867 178.727 176.870 -0.016 0.000 1.071 93 L CA 2.286 57.114 54.840 -0.019 0.000 0.749 93 L CB -0.736 41.312 42.059 -0.019 0.000 0.890 93 L HN 0.831 nan 8.230 nan 0.000 0.431 94 D N 0.177 120.595 120.400 0.030 0.000 2.126 94 D HA -0.244 4.396 4.640 0.001 0.000 0.190 94 D C 1.736 178.045 176.300 0.016 0.000 1.001 94 D CA 1.847 55.880 54.000 0.054 0.000 0.841 94 D CB -0.304 40.533 40.800 0.061 0.000 0.949 94 D HN 0.406 nan 8.370 nan 0.000 0.446 95 D N 0.191 120.593 120.400 0.003 0.000 2.117 95 D HA -0.081 4.559 4.640 0.001 0.000 0.197 95 D C 2.009 178.288 176.300 -0.036 0.000 0.987 95 D CA 1.276 55.269 54.000 -0.012 0.000 0.829 95 D CB -0.407 40.388 40.800 -0.008 0.000 0.961 95 D HN 0.172 nan 8.370 nan 0.000 0.460 96 A N 0.702 123.497 122.820 -0.041 0.000 1.883 96 A HA -0.149 4.172 4.320 0.001 0.000 0.217 96 A C 2.363 179.893 177.584 -0.089 0.000 1.186 96 A CA 1.036 53.031 52.037 -0.071 0.000 0.624 96 A CB -0.824 18.142 19.000 -0.057 0.000 0.822 96 A HN 0.219 nan 8.150 nan 0.000 0.444 97 L N -0.908 120.273 121.223 -0.069 0.000 2.046 97 L HA -0.198 4.142 4.340 0.001 0.000 0.208 97 L C 2.598 179.438 176.870 -0.049 0.000 1.077 97 L CA 1.707 56.509 54.840 -0.063 0.000 0.747 97 L CB -0.511 41.514 42.059 -0.057 0.000 0.896 97 L HN 0.388 nan 8.230 nan 0.000 0.432 98 K N -0.087 120.292 120.400 -0.035 0.000 2.097 98 K HA -0.211 4.109 4.320 0.001 0.000 0.206 98 K C 2.005 178.568 176.600 -0.062 0.000 1.049 98 K CA 1.109 57.377 56.287 -0.032 0.000 0.933 98 K CB -0.249 32.239 32.500 -0.020 0.000 0.717 98 K HN 0.086 nan 8.250 nan 0.000 0.442 99 L N 1.603 122.769 121.223 -0.095 0.000 2.191 99 L HA -0.110 4.231 4.340 0.001 0.000 0.212 99 L C 1.555 178.316 176.870 -0.182 0.000 1.103 99 L CA 1.683 56.428 54.840 -0.158 0.000 0.769 99 L CB -0.694 41.233 42.059 -0.220 0.000 0.908 99 L HN 0.154 nan 8.230 nan 0.000 0.438 100 T N -3.631 110.835 114.554 -0.145 0.000 3.467 100 T HA 0.195 4.545 4.350 0.001 0.000 0.232 100 T C 0.658 175.310 174.700 -0.080 0.000 0.876 100 T CA -0.083 61.942 62.100 -0.125 0.000 0.939 100 T CB -0.253 68.555 68.868 -0.100 0.000 1.165 100 T HN 0.452 nan 8.240 nan 0.000 0.615 101 E N 0.009 120.166 120.200 -0.073 0.000 3.297 101 E HA 0.070 4.421 4.350 0.001 0.000 0.232 101 E C 0.326 176.901 176.600 -0.042 0.000 1.143 101 E CA -0.194 56.179 56.400 -0.046 0.000 1.741 101 E CB -0.065 29.615 29.700 -0.034 0.000 1.925 101 E HN 0.533 nan 8.360 nan 0.000 0.924 102 Q N 3.257 123.028 119.800 -0.049 0.000 2.304 102 Q HA -0.020 4.320 4.340 0.001 0.000 0.301 102 Q C -1.734 174.246 176.000 -0.034 0.000 1.063 102 Q CA -0.851 54.930 55.803 -0.037 0.000 0.947 102 Q CB 0.511 29.228 28.738 -0.036 0.000 1.201 102 Q HN -0.112 nan 8.270 nan 0.000 0.389 103 P HA -0.384 nan 4.420 nan 0.000 0.237 103 P C 0.716 178.016 177.300 -0.000 0.000 1.091 103 P CA 1.939 65.036 63.100 -0.005 0.000 1.015 103 P CB 0.211 31.915 31.700 0.007 0.000 0.745 104 E N -1.246 118.958 120.200 0.007 0.000 2.033 104 E HA -0.025 4.325 4.350 0.001 0.000 0.189 104 E C 1.152 177.747 176.600 -0.008 0.000 0.979 104 E CA 0.453 56.872 56.400 0.031 0.000 0.802 104 E CB -0.189 29.577 29.700 0.111 0.000 0.763 104 E HN 0.135 nan 8.360 nan 0.000 0.449 105 L N 0.705 121.875 121.223 -0.088 0.000 2.990 105 L HA 0.279 4.620 4.340 0.001 0.000 0.231 105 L C 0.473 177.288 176.870 -0.091 0.000 1.341 105 L CA -0.161 54.599 54.840 -0.133 0.000 1.208 105 L CB 0.512 42.383 42.059 -0.313 0.000 1.571 105 L HN 0.193 nan 8.230 nan 0.000 0.453 106 A N -0.119 122.670 122.820 -0.052 0.000 1.921 106 A HA 0.020 4.341 4.320 0.001 0.000 0.202 106 A C 1.740 179.309 177.584 -0.026 0.000 1.721 106 A CA 0.059 52.072 52.037 -0.040 0.000 1.025 106 A CB -0.085 18.895 19.000 -0.033 0.000 1.060 106 A HN 0.388 nan 8.150 nan 0.000 0.535 107 N N 0.241 118.930 118.700 -0.018 0.000 2.512 107 N HA -0.009 4.731 4.740 0.001 0.000 0.183 107 N C 1.155 176.659 175.510 -0.009 0.000 1.073 107 N CA 1.112 54.156 53.050 -0.010 0.000 0.911 107 N CB -0.126 38.358 38.487 -0.005 0.000 0.964 107 N HN 0.538 nan 8.380 nan 0.000 0.447 108 K N -1.146 119.246 120.400 -0.014 0.000 2.348 108 K HA 0.204 4.525 4.320 0.001 0.000 0.194 108 K C -0.189 176.403 176.600 -0.014 0.000 1.052 108 K CA 0.093 56.374 56.287 -0.011 0.000 1.004 108 K CB 1.166 33.661 32.500 -0.008 0.000 0.873 108 K HN -0.094 nan 8.250 nan 0.000 0.523 109 V N 1.921 121.822 119.914 -0.021 0.000 2.472 109 V HA 0.035 4.156 4.120 0.001 0.000 0.290 109 V C 0.365 176.452 176.094 -0.010 0.000 1.037 109 V CA -0.262 62.027 62.300 -0.017 0.000 0.908 109 V CB 1.576 33.378 31.823 -0.035 0.000 0.985 109 V HN 0.110 nan 8.190 nan 0.000 0.454 110 D N 3.361 123.763 120.400 0.003 0.000 2.541 110 D HA 0.212 4.853 4.640 0.001 0.000 0.261 110 D C 0.630 176.928 176.300 -0.005 0.000 1.415 110 D CA 0.642 54.647 54.000 0.008 0.000 1.059 110 D CB 0.247 41.062 40.800 0.024 0.000 0.971 110 D HN 0.426 nan 8.370 nan 0.000 0.308 111 M N 0.518 120.124 119.600 0.010 0.000 2.359 111 M HA 0.381 4.862 4.480 0.001 0.000 0.322 111 M C -0.645 175.602 176.300 -0.088 0.000 1.166 111 M CA -0.875 54.379 55.300 -0.076 0.000 1.067 111 M CB 2.491 35.037 32.600 -0.090 0.000 1.523 111 M HN -0.153 nan 8.290 nan 0.000 0.467 112 V N 1.304 121.085 119.914 -0.222 0.000 2.417 112 V HA 0.341 4.462 4.120 0.001 0.000 0.291 112 V C -1.455 174.464 176.094 -0.291 0.000 1.024 112 V CA -0.441 61.771 62.300 -0.146 0.000 0.861 112 V CB 1.122 32.882 31.823 -0.105 0.000 0.985 112 V HN 0.768 nan 8.190 nan 0.000 0.436 113 W N 4.900 126.198 121.300 -0.003 0.000 2.538 113 W HA 0.666 5.328 4.660 0.003 0.000 0.322 113 W C -0.393 176.166 176.519 0.067 0.000 1.028 113 W CA -0.460 56.895 57.345 0.016 0.000 1.228 113 W CB 1.572 31.002 29.460 -0.050 0.000 1.356 113 W HN 0.368 nan 8.180 nan 0.000 0.452 114 I N 4.555 125.322 120.570 0.327 0.000 2.301 114 I HA 0.047 4.218 4.170 0.001 0.000 0.292 114 I C 1.091 177.438 176.117 0.383 0.000 1.046 114 I CA -0.256 61.204 61.300 0.267 0.000 1.282 114 I CB 0.856 38.994 38.000 0.230 0.000 1.409 114 I HN 0.460 nan 8.210 nan 0.000 0.484 115 V N 3.125 123.215 119.914 0.292 0.000 3.621 115 V HA 0.727 4.847 4.120 0.001 0.000 0.285 115 V C 0.621 176.800 176.094 0.142 0.000 1.346 115 V CA 0.382 62.894 62.300 0.353 0.000 1.104 115 V CB -0.623 31.478 31.823 0.463 0.000 0.913 115 V HN 0.909 nan 8.190 nan 0.000 0.432 116 G N -1.349 107.303 108.800 -0.246 0.000 2.351 116 G HA2 0.445 4.406 3.960 0.001 0.000 0.353 116 G HA3 0.445 4.406 3.960 0.001 0.000 0.353 116 G C -0.196 174.480 174.900 -0.373 0.000 1.358 116 G CA -0.179 44.559 45.100 -0.604 0.000 0.995 116 G HN 0.886 nan 8.290 nan 0.000 0.611 117 G N -0.948 107.682 108.800 -0.284 0.000 2.849 117 G HA2 0.649 4.610 3.960 0.001 0.000 0.174 117 G HA3 0.649 4.610 3.960 0.001 0.000 0.174 117 G C 1.729 176.502 174.900 -0.211 0.000 1.370 117 G CA 1.281 46.245 45.100 -0.227 0.000 1.040 117 G HN 1.840 nan 8.290 nan 0.000 0.582 118 S N 0.051 115.814 115.700 0.105 0.000 2.365 118 S HA -0.255 4.216 4.470 0.001 0.000 0.225 118 S C 2.525 177.210 174.600 0.140 0.000 1.039 118 S CA 2.401 60.746 58.200 0.241 0.000 1.033 118 S CB -0.922 62.409 63.200 0.218 0.000 0.887 118 S HN 1.000 nan 8.310 nan 0.000 0.447 119 S N 1.671 117.409 115.700 0.064 0.000 2.383 119 S HA -0.040 4.430 4.470 0.001 0.000 0.227 119 S C 1.875 176.492 174.600 0.029 0.000 1.026 119 S CA 1.007 59.234 58.200 0.045 0.000 0.981 119 S CB -0.893 62.329 63.200 0.036 0.000 0.818 119 S HN 0.386 nan 8.310 nan 0.000 0.472 120 V N 0.711 120.606 119.914 -0.032 0.000 2.358 120 V HA -0.116 4.004 4.120 0.001 0.000 0.246 120 V C 2.268 178.390 176.094 0.048 0.000 1.047 120 V CA 1.796 64.071 62.300 -0.042 0.000 1.035 120 V CB -1.274 30.472 31.823 -0.128 0.000 0.658 120 V HN 0.549 nan 8.190 nan 0.000 0.452 121 Y N 0.345 120.702 120.300 0.095 0.000 2.165 121 Y HA -0.286 4.264 4.550 0.000 0.000 0.286 121 Y C 2.680 178.583 175.900 0.005 0.000 1.155 121 Y CA 1.413 59.569 58.100 0.095 0.000 1.164 121 Y CB -0.227 38.314 38.460 0.136 0.000 0.978 121 Y HN 0.137 nan 8.280 nan 0.000 0.513 122 K N 0.638 121.131 120.400 0.155 0.000 2.009 122 K HA -0.183 4.138 4.320 0.001 0.000 0.210 122 K C 1.779 178.426 176.600 0.078 0.000 1.049 122 K CA 1.571 57.895 56.287 0.062 0.000 0.929 122 K CB -0.472 32.056 32.500 0.046 0.000 0.714 122 K HN 0.329 nan 8.250 nan 0.000 0.440 123 E N -0.342 119.906 120.200 0.081 0.000 2.065 123 E HA -0.259 4.092 4.350 0.001 0.000 0.201 123 E C 1.944 178.611 176.600 0.112 0.000 1.016 123 E CA 1.473 57.922 56.400 0.081 0.000 0.818 123 E CB -0.199 29.537 29.700 0.059 0.000 0.749 123 E HN 0.359 nan 8.360 nan 0.000 0.453 124 A N 0.747 123.636 122.820 0.114 0.000 1.902 124 A HA -0.186 4.135 4.320 0.001 0.000 0.217 124 A C 2.108 179.796 177.584 0.174 0.000 1.181 124 A CA 1.483 53.593 52.037 0.123 0.000 0.623 124 A CB -0.461 18.616 19.000 0.128 0.000 0.818 124 A HN 0.200 nan 8.150 nan 0.000 0.443 125 M N -0.841 118.860 119.600 0.169 0.000 2.460 125 M HA -0.082 4.398 4.480 0.001 0.000 0.263 125 M C 1.177 177.585 176.300 0.180 0.000 1.071 125 M CA 1.030 56.454 55.300 0.207 0.000 1.096 125 M CB -0.049 32.632 32.600 0.135 0.000 1.408 125 M HN 0.470 nan 8.290 nan 0.000 0.463 126 N N -0.219 118.565 118.700 0.139 0.000 2.328 126 N HA 0.025 4.765 4.740 0.001 0.000 0.247 126 N C -0.955 174.619 175.510 0.107 0.000 1.165 126 N CA -0.118 52.988 53.050 0.094 0.000 0.873 126 N CB 0.101 38.633 38.487 0.075 0.000 1.125 126 N HN 0.264 nan 8.380 nan 0.000 0.513 127 H N -0.161 118.933 119.070 0.039 0.000 2.495 127 H HA 0.499 5.055 4.556 0.001 0.000 0.348 127 H C -2.465 172.874 175.328 0.018 0.000 1.113 127 H CA -1.992 54.073 56.048 0.029 0.000 1.195 127 H CB 1.586 31.369 29.762 0.035 0.000 1.521 127 H HN 0.055 nan 8.280 nan 0.000 0.509 128 P HA 0.299 nan 4.420 nan 0.000 0.268 128 P C 0.113 177.390 177.300 -0.037 0.000 1.205 128 P CA 0.698 63.673 63.100 -0.209 0.000 0.771 128 P CB 1.076 32.611 31.700 -0.275 0.000 0.858 129 G N 1.413 110.227 108.800 0.024 0.000 2.384 129 G HA2 -0.113 3.847 3.960 0.001 0.000 0.668 129 G HA3 -0.113 3.847 3.960 0.001 0.000 0.668 129 G C -1.410 173.556 174.900 0.110 0.000 1.280 129 G CA -0.732 44.422 45.100 0.091 0.000 0.992 129 G HN 0.861 nan 8.290 nan 0.000 0.512 130 H N -0.228 118.866 119.070 0.040 0.000 3.004 130 H HA 0.636 5.193 4.556 0.001 0.000 0.267 130 H C -0.043 175.315 175.328 0.050 0.000 1.165 130 H CA -0.247 55.820 56.048 0.030 0.000 1.450 130 H CB 0.651 30.427 29.762 0.023 0.000 1.488 130 H HN 0.702 nan 8.280 nan 0.000 0.478 131 L N 4.864 125.919 121.223 -0.280 0.000 2.329 131 L HA 0.466 4.807 4.340 0.001 0.000 0.279 131 L C -1.012 175.708 176.870 -0.250 0.000 1.014 131 L CA -0.486 54.241 54.840 -0.187 0.000 0.814 131 L CB 1.330 43.419 42.059 0.051 0.000 1.257 131 L HN 0.600 nan 8.230 nan 0.000 0.424 132 K N 4.294 124.590 120.400 -0.173 0.000 2.203 132 K HA 0.639 4.960 4.320 0.001 0.000 0.251 132 K C -1.587 175.024 176.600 0.018 0.000 0.944 132 K CA -0.851 55.356 56.287 -0.133 0.000 0.829 132 K CB 1.876 34.261 32.500 -0.192 0.000 1.125 132 K HN 0.331 nan 8.250 nan 0.000 0.430 133 L N 3.214 124.427 121.223 -0.017 0.000 2.319 133 L HA 0.408 4.748 4.340 0.001 0.000 0.281 133 L C -1.227 175.635 176.870 -0.013 0.000 1.005 133 L CA -0.257 54.633 54.840 0.084 0.000 0.828 133 L CB 0.763 42.830 42.059 0.013 0.000 1.227 133 L HN 0.480 nan 8.230 nan 0.000 0.415 134 F N 3.953 124.016 119.950 0.190 0.000 2.350 134 F HA 0.486 5.014 4.527 0.001 0.000 0.365 134 F C 0.160 176.080 175.800 0.199 0.000 1.122 134 F CA -0.616 57.530 58.000 0.243 0.000 1.139 134 F CB 1.146 40.355 39.000 0.348 0.000 1.220 134 F HN 0.035 nan 8.300 nan 0.000 0.499 135 V N 2.722 122.798 119.914 0.270 0.000 2.409 135 V HA 0.341 4.462 4.120 0.001 0.000 0.291 135 V C -0.065 176.129 176.094 0.166 0.000 1.020 135 V CA -0.789 61.587 62.300 0.126 0.000 0.848 135 V CB 1.745 33.611 31.823 0.072 0.000 0.990 135 V HN 0.644 nan 8.190 nan 0.000 0.430 136 T N 5.824 120.441 114.554 0.105 0.000 2.747 136 T HA 0.328 4.678 4.350 0.001 0.000 0.301 136 T C 0.215 174.833 174.700 -0.136 0.000 0.952 136 T CA -0.542 61.569 62.100 0.018 0.000 0.983 136 T CB 0.053 68.919 68.868 -0.002 0.000 0.930 136 T HN 0.372 nan 8.240 nan 0.000 0.494 137 R N 3.636 124.062 120.500 -0.123 0.000 2.220 137 R HA 0.318 4.659 4.340 0.001 0.000 0.340 137 R C -0.110 176.085 176.300 -0.174 0.000 1.076 137 R CA -0.328 55.698 56.100 -0.124 0.000 0.920 137 R CB 0.241 30.506 30.300 -0.059 0.000 1.062 137 R HN 0.649 nan 8.270 nan 0.000 0.469 138 I N 4.521 124.931 120.570 -0.266 0.000 2.322 138 I HA 0.120 4.290 4.170 0.001 0.000 0.292 138 I C 1.040 177.095 176.117 -0.103 0.000 1.060 138 I CA -0.038 61.088 61.300 -0.291 0.000 1.309 138 I CB 0.689 38.272 38.000 -0.696 0.000 1.415 138 I HN 0.340 nan 8.210 nan 0.000 0.492 139 M N 7.165 126.732 119.600 -0.056 0.000 3.706 139 M HA 0.206 4.687 4.480 0.001 0.000 0.204 139 M C -0.369 175.916 176.300 -0.026 0.000 1.455 139 M CA 0.652 55.931 55.300 -0.034 0.000 1.659 139 M CB -0.537 32.036 32.600 -0.045 0.000 1.076 139 M HN 0.590 nan 8.290 nan 0.000 0.577 140 Q N -0.418 119.372 119.800 -0.016 0.000 2.594 140 Q HA 0.238 4.578 4.340 0.001 0.000 0.278 140 Q C -1.674 174.258 176.000 -0.113 0.000 0.961 140 Q CA -0.953 54.778 55.803 -0.120 0.000 0.844 140 Q CB 2.385 30.975 28.738 -0.247 0.000 1.475 140 Q HN 0.244 nan 8.270 nan 0.000 0.389 141 D N 0.976 121.233 120.400 -0.238 0.000 2.255 141 D HA 0.561 5.201 4.640 0.001 0.000 0.249 141 D C -1.004 175.084 176.300 -0.354 0.000 1.078 141 D CA 0.502 54.425 54.000 -0.127 0.000 0.896 141 D CB 0.657 41.413 40.800 -0.074 0.000 1.194 141 D HN 0.199 nan 8.370 nan 0.000 0.429 142 F N 0.034 120.060 119.950 0.126 0.000 2.596 142 F HA 0.165 4.693 4.527 0.001 0.000 0.311 142 F C 0.605 176.464 175.800 0.098 0.000 1.116 142 F CA -1.036 57.039 58.000 0.124 0.000 0.957 142 F CB 1.564 40.677 39.000 0.189 0.000 1.250 142 F HN 0.082 nan 8.300 nan 0.000 0.444 143 E N 1.710 122.059 120.200 0.249 0.000 2.480 143 E HA 0.337 4.688 4.350 0.001 0.000 0.258 143 E C -0.817 175.849 176.600 0.110 0.000 0.984 143 E CA 0.423 56.922 56.400 0.166 0.000 0.930 143 E CB 0.596 30.367 29.700 0.119 0.000 0.936 143 E HN 0.563 nan 8.360 nan 0.000 0.466 144 S N 2.257 118.005 115.700 0.080 0.000 2.627 144 S HA 0.233 4.704 4.470 0.001 0.000 0.283 144 S C -0.735 173.808 174.600 -0.095 0.000 1.127 144 S CA -0.828 57.280 58.200 -0.154 0.000 0.863 144 S CB 1.290 64.174 63.200 -0.526 0.000 1.121 144 S HN 0.698 nan 8.310 nan 0.000 0.479 145 D N -0.995 119.290 120.400 -0.191 0.000 2.520 145 D HA 0.180 4.821 4.640 0.001 0.000 0.223 145 D C -0.345 175.958 176.300 0.006 0.000 1.186 145 D CA 0.017 54.036 54.000 0.033 0.000 0.821 145 D CB 0.233 41.060 40.800 0.045 0.000 1.072 145 D HN 0.351 nan 8.370 nan 0.000 0.518 146 T N -0.048 114.325 114.554 -0.303 0.000 2.921 146 T HA 0.614 4.965 4.350 0.001 0.000 0.297 146 T C -1.067 173.360 174.700 -0.455 0.000 1.013 146 T CA -0.517 61.487 62.100 -0.161 0.000 0.990 146 T CB 1.390 70.221 68.868 -0.062 0.000 1.023 146 T HN -0.076 nan 8.240 nan 0.000 0.447 147 F N 0.977 121.008 119.950 0.137 0.000 2.620 147 F HA 0.703 5.232 4.527 0.002 0.000 0.320 147 F C -0.563 175.387 175.800 0.249 0.000 1.069 147 F CA -1.496 56.610 58.000 0.176 0.000 0.953 147 F CB 1.399 40.473 39.000 0.123 0.000 1.322 147 F HN 0.529 nan 8.300 nan 0.000 0.479 148 F N 4.701 124.805 119.950 0.257 0.000 2.394 148 F HA 0.571 5.099 4.527 0.002 0.000 0.340 148 F C -2.153 173.712 175.800 0.109 0.000 1.105 148 F CA -2.682 55.396 58.000 0.130 0.000 1.124 148 F CB 0.800 39.792 39.000 -0.014 0.000 1.145 148 F HN 0.135 nan 8.300 nan 0.000 0.505 149 P HA 0.055 nan 4.420 nan 0.000 0.272 149 P C -0.944 176.159 177.300 -0.329 0.000 1.230 149 P CA -0.183 62.714 63.100 -0.338 0.000 0.788 149 P CB 0.629 32.119 31.700 -0.350 0.000 0.949 150 E N 0.500 120.612 120.200 -0.147 0.000 2.418 150 E HA 0.141 4.492 4.350 0.001 0.000 0.261 150 E C -0.122 176.381 176.600 -0.161 0.000 1.070 150 E CA -0.143 56.204 56.400 -0.089 0.000 0.931 150 E CB 0.249 29.920 29.700 -0.049 0.000 0.954 150 E HN 0.371 nan 8.360 nan 0.000 0.439 151 I N 2.398 122.880 120.570 -0.146 0.000 2.312 151 I HA 0.024 4.195 4.170 0.001 0.000 0.290 151 I C -0.034 176.041 176.117 -0.071 0.000 1.008 151 I CA -0.496 60.665 61.300 -0.232 0.000 1.226 151 I CB 1.033 38.767 38.000 -0.443 0.000 1.371 151 I HN 0.356 nan 8.210 nan 0.000 0.468 152 D N 6.455 126.884 120.400 0.048 0.000 2.368 152 D HA 0.020 4.661 4.640 0.001 0.000 0.268 152 D C 0.948 177.339 176.300 0.151 0.000 1.298 152 D CA 0.502 54.564 54.000 0.102 0.000 0.938 152 D CB 0.862 41.738 40.800 0.127 0.000 1.101 152 D HN 0.469 nan 8.370 nan 0.000 0.509 153 L N 3.027 124.308 121.223 0.097 0.000 2.291 153 L HA -0.075 4.266 4.340 0.001 0.000 0.214 153 L C 1.884 178.833 176.870 0.132 0.000 1.120 153 L CA 0.765 55.682 54.840 0.129 0.000 0.799 153 L CB 0.042 42.162 42.059 0.102 0.000 0.925 153 L HN 0.501 nan 8.230 nan 0.000 0.446 154 E N -0.018 120.240 120.200 0.096 0.000 2.046 154 E HA -0.247 4.103 4.350 0.001 0.000 0.190 154 E C 1.994 178.636 176.600 0.070 0.000 0.982 154 E CA 0.995 57.438 56.400 0.071 0.000 0.800 154 E CB 0.110 29.838 29.700 0.046 0.000 0.756 154 E HN 0.321 nan 8.360 nan 0.000 0.449 155 K N 0.317 120.762 120.400 0.075 0.000 1.973 155 K HA -0.088 4.232 4.320 0.001 0.000 0.210 155 K C 0.176 176.759 176.600 -0.029 0.000 1.045 155 K CA 0.829 57.118 56.287 0.003 0.000 0.937 155 K CB -0.129 32.346 32.500 -0.042 0.000 0.721 155 K HN -0.065 nan 8.250 nan 0.000 0.438 156 Y N 1.457 121.787 120.300 0.050 0.000 2.336 156 Y HA 0.084 4.635 4.550 0.001 0.000 0.331 156 Y C 0.175 176.171 175.900 0.159 0.000 1.211 156 Y CA 0.040 58.197 58.100 0.095 0.000 1.346 156 Y CB 0.866 39.375 38.460 0.082 0.000 1.271 156 Y HN 0.082 nan 8.280 nan 0.000 0.538 157 K N 2.851 123.434 120.400 0.305 0.000 2.259 157 K HA 0.551 4.872 4.320 0.001 0.000 0.252 157 K C -1.718 174.981 176.600 0.165 0.000 0.936 157 K CA -0.993 55.420 56.287 0.210 0.000 0.810 157 K CB 1.205 33.771 32.500 0.109 0.000 1.143 157 K HN 0.589 nan 8.250 nan 0.000 0.427 158 L N 4.650 125.886 121.223 0.021 0.000 2.313 158 L HA 0.265 4.605 4.340 0.001 0.000 0.282 158 L C -1.264 175.507 176.870 -0.165 0.000 1.092 158 L CA -0.356 54.304 54.840 -0.300 0.000 0.831 158 L CB 0.486 42.351 42.059 -0.323 0.000 1.159 158 L HN 0.635 nan 8.230 nan 0.000 0.442 159 L N 9.062 130.179 121.223 -0.177 0.000 2.315 159 L HA 0.346 4.687 4.340 0.001 0.000 0.283 159 L C -1.309 175.535 176.870 -0.045 0.000 1.089 159 L CA -1.319 53.490 54.840 -0.051 0.000 0.833 159 L CB 0.562 42.622 42.059 0.002 0.000 1.170 159 L HN 0.536 nan 8.230 nan 0.000 0.442 160 P HA -0.126 nan 4.420 nan 0.000 0.218 160 P C -0.335 176.980 177.300 0.025 0.000 1.148 160 P CA 1.227 64.325 63.100 -0.005 0.000 0.822 160 P CB 0.256 31.959 31.700 0.005 0.000 0.784 161 E N -2.431 117.805 120.200 0.061 0.000 2.412 161 E HA 0.369 4.720 4.350 0.001 0.000 0.279 161 E C -1.605 175.101 176.600 0.178 0.000 0.984 161 E CA -0.939 55.519 56.400 0.097 0.000 0.788 161 E CB 1.534 31.271 29.700 0.061 0.000 1.277 161 E HN 0.009 nan 8.360 nan 0.000 0.455 162 Y N 0.557 120.897 120.300 0.068 0.000 2.519 162 Y HA 0.384 4.934 4.550 0.000 0.000 0.336 162 Y C -2.668 173.308 175.900 0.126 0.000 1.089 162 Y CA -1.702 56.461 58.100 0.105 0.000 1.025 162 Y CB 2.282 40.815 38.460 0.121 0.000 1.318 162 Y HN 0.364 nan 8.280 nan 0.000 0.452 163 P HA 0.217 nan 4.420 nan 0.000 0.268 163 P C 0.508 177.855 177.300 0.078 0.000 1.204 163 P CA 1.461 64.481 63.100 -0.134 0.000 0.768 163 P CB 0.836 32.399 31.700 -0.228 0.000 0.842 164 G N 1.417 110.275 108.800 0.096 0.000 2.155 164 G HA2 -0.188 3.773 3.960 0.001 0.000 0.257 164 G HA3 -0.188 3.773 3.960 0.001 0.000 0.257 164 G C -0.128 174.887 174.900 0.191 0.000 0.983 164 G CA 0.011 45.183 45.100 0.121 0.000 0.676 164 G HN 0.552 nan 8.290 nan 0.000 0.528 165 V N 1.698 121.757 119.914 0.242 0.000 2.378 165 V HA 0.532 4.653 4.120 0.001 0.000 0.288 165 V C 0.874 177.090 176.094 0.203 0.000 1.016 165 V CA -0.913 61.550 62.300 0.273 0.000 0.840 165 V CB 1.573 33.624 31.823 0.380 0.000 0.994 165 V HN 0.334 nan 8.190 nan 0.000 0.431 166 L N 3.296 124.638 121.223 0.199 0.000 2.453 166 L HA 0.168 4.508 4.340 0.001 0.000 0.272 166 L C 1.518 178.506 176.870 0.196 0.000 1.182 166 L CA 0.423 55.381 54.840 0.196 0.000 0.858 166 L CB 0.681 42.885 42.059 0.242 0.000 1.120 166 L HN 0.673 nan 8.230 nan 0.000 0.474 167 S N -0.091 115.675 115.700 0.110 0.000 2.439 167 S HA -0.037 4.433 4.470 0.001 0.000 0.224 167 S C 0.468 175.077 174.600 0.016 0.000 1.029 167 S CA 0.072 58.310 58.200 0.063 0.000 0.946 167 S CB -0.052 63.173 63.200 0.042 0.000 0.797 167 S HN 0.837 nan 8.310 nan 0.000 0.504 168 D N 1.119 121.520 120.400 0.002 0.000 2.329 168 D HA 0.180 4.820 4.640 0.001 0.000 0.246 168 D C -0.121 176.105 176.300 -0.124 0.000 1.111 168 D CA -0.374 53.596 54.000 -0.050 0.000 0.941 168 D CB 0.871 41.645 40.800 -0.043 0.000 1.169 168 D HN -0.102 nan 8.370 nan 0.000 0.441 169 V N 1.462 121.286 119.914 -0.150 0.000 2.572 169 V HA 0.002 4.123 4.120 0.001 0.000 0.291 169 V C 0.640 176.538 176.094 -0.326 0.000 1.039 169 V CA -0.190 61.968 62.300 -0.237 0.000 1.055 169 V CB 0.646 32.362 31.823 -0.178 0.000 0.969 169 V HN 0.440 nan 8.190 nan 0.000 0.482 170 Q N 3.419 122.877 119.800 -0.570 0.000 2.204 170 Q HA 0.646 4.987 4.340 0.001 0.000 0.254 170 Q C -0.505 175.076 176.000 -0.698 0.000 0.981 170 Q CA -0.521 54.849 55.803 -0.722 0.000 0.897 170 Q CB 2.191 30.182 28.738 -1.245 0.000 1.273 170 Q HN 0.727 nan 8.270 nan 0.000 0.464 171 E N 0.809 120.717 120.200 -0.485 0.000 2.304 171 E HA 0.366 4.716 4.350 0.001 0.000 0.277 171 E C -1.377 175.170 176.600 -0.089 0.000 0.898 171 E CA -0.197 56.055 56.400 -0.246 0.000 0.764 171 E CB 1.860 31.477 29.700 -0.140 0.000 1.216 171 E HN 0.479 nan 8.360 nan 0.000 0.419 172 E N 2.411 122.640 120.200 0.048 0.000 2.321 172 E HA 0.234 4.584 4.350 0.001 0.000 0.281 172 E C -0.927 175.728 176.600 0.091 0.000 0.910 172 E CA -0.721 55.738 56.400 0.098 0.000 0.770 172 E CB 1.919 31.722 29.700 0.173 0.000 1.225 172 E HN 0.382 nan 8.360 nan 0.000 0.417 173 K N 0.913 121.354 120.400 0.068 0.000 3.088 173 K HA -0.273 4.048 4.320 0.001 0.000 0.273 173 K C 0.601 177.240 176.600 0.066 0.000 1.111 173 K CA 0.775 57.102 56.287 0.068 0.000 0.803 173 K CB -1.492 31.057 32.500 0.082 0.000 1.226 173 K HN 1.143 nan 8.250 nan 0.000 0.485 174 G N 0.186 109.014 108.800 0.046 0.000 2.155 174 G HA2 -0.304 3.656 3.960 0.001 0.000 0.257 174 G HA3 -0.304 3.656 3.960 0.001 0.000 0.257 174 G C 0.146 175.071 174.900 0.042 0.000 0.983 174 G CA 0.565 45.685 45.100 0.033 0.000 0.676 174 G HN 0.419 nan 8.290 nan 0.000 0.528 175 I N 0.519 121.129 120.570 0.067 0.000 2.354 175 I HA 0.363 4.534 4.170 0.001 0.000 0.292 175 I C 0.472 176.630 176.117 0.069 0.000 0.989 175 I CA -0.685 60.667 61.300 0.087 0.000 1.188 175 I CB 1.485 39.563 38.000 0.131 0.000 1.342 175 I HN -0.075 nan 8.210 nan 0.000 0.457 176 K N 6.229 126.636 120.400 0.012 0.000 2.110 176 K HA 0.581 4.902 4.320 0.001 0.000 0.263 176 K C -1.319 175.268 176.600 -0.021 0.000 0.975 176 K CA -0.534 55.708 56.287 -0.075 0.000 0.895 176 K CB 1.617 34.059 32.500 -0.096 0.000 1.060 176 K HN 0.496 nan 8.250 nan 0.000 0.448 177 Y N -1.152 118.991 120.300 -0.263 0.000 2.638 177 Y HA 0.521 5.071 4.550 -0.000 0.000 0.335 177 Y C -1.410 174.219 175.900 -0.451 0.000 1.155 177 Y CA -1.491 56.391 58.100 -0.362 0.000 1.046 177 Y CB 1.149 39.337 38.460 -0.454 0.000 1.303 177 Y HN 0.513 nan 8.280 nan 0.000 0.460 178 K N 0.868 121.090 120.400 -0.296 0.000 2.508 178 K HA 0.711 5.032 4.320 0.001 0.000 0.260 178 K C -2.107 174.260 176.600 -0.389 0.000 0.949 178 K CA -0.786 55.255 56.287 -0.411 0.000 0.834 178 K CB 2.347 34.719 32.500 -0.214 0.000 1.365 178 K HN 0.577 nan 8.250 nan 0.000 0.437 179 F N 1.007 120.916 119.950 -0.068 0.000 2.404 179 F HA 0.408 4.934 4.527 -0.000 0.000 0.339 179 F C 0.106 175.893 175.800 -0.022 0.000 1.105 179 F CA -0.492 57.461 58.000 -0.079 0.000 1.087 179 F CB 1.699 40.577 39.000 -0.204 0.000 1.143 179 F HN 0.431 nan 8.300 nan 0.000 0.491 180 E N 1.561 121.882 120.200 0.203 0.000 2.340 180 E HA 0.635 4.985 4.350 0.001 0.000 0.273 180 E C -1.560 175.020 176.600 -0.033 0.000 0.891 180 E CA -1.022 55.397 56.400 0.032 0.000 0.757 180 E CB 3.256 32.964 29.700 0.013 0.000 1.231 180 E HN 0.263 nan 8.360 nan 0.000 0.439 181 V N 2.517 122.279 119.914 -0.254 0.000 2.531 181 V HA 0.420 4.540 4.120 0.001 0.000 0.301 181 V C -1.308 174.534 176.094 -0.420 0.000 1.034 181 V CA -0.802 61.249 62.300 -0.415 0.000 0.865 181 V CB 0.635 32.131 31.823 -0.546 0.000 0.995 181 V HN 0.570 nan 8.190 nan 0.000 0.424 182 Y N 2.026 122.185 120.300 -0.235 0.000 2.562 182 Y HA 0.747 5.297 4.550 0.001 0.000 0.343 182 Y C 0.190 176.067 175.900 -0.038 0.000 1.025 182 Y CA -0.879 57.185 58.100 -0.060 0.000 1.082 182 Y CB 1.979 40.444 38.460 0.009 0.000 1.264 182 Y HN 0.725 nan 8.280 nan 0.000 0.478 183 E N 1.758 122.108 120.200 0.249 0.000 2.408 183 E HA 0.620 4.971 4.350 0.001 0.000 0.275 183 E C -1.867 174.798 176.600 0.109 0.000 0.935 183 E CA -1.001 55.478 56.400 0.131 0.000 0.775 183 E CB 2.595 32.348 29.700 0.088 0.000 1.277 183 E HN 0.675 nan 8.360 nan 0.000 0.455 184 K N 1.740 122.110 120.400 -0.049 0.000 2.499 184 K HA 0.579 4.900 4.320 0.001 0.000 0.277 184 K C -1.470 175.122 176.600 -0.014 0.000 1.025 184 K CA -0.936 55.248 56.287 -0.173 0.000 0.900 184 K CB 1.789 33.925 32.500 -0.607 0.000 1.494 184 K HN 0.339 nan 8.250 nan 0.000 0.442 185 N N 1.085 119.786 118.700 0.002 0.000 3.193 185 N HA 0.174 4.915 4.740 0.001 0.000 0.234 185 N C -2.336 173.181 175.510 0.012 0.000 1.267 185 N CA -0.300 52.804 53.050 0.090 0.000 0.875 185 N CB 1.158 39.772 38.487 0.212 0.000 1.592 185 N HN 0.864 nan 8.380 nan 0.000 0.648 186 D N 0.000 120.397 120.400 -0.005 0.000 6.856 186 D HA 0.000 4.641 4.640 0.001 0.000 0.175 186 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 186 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683