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 1v8v_1_A DATA FIRST_RESID 11 DATA SEQUENCE RTYLYRGRIL NLALEGRYEI VEHKPAVAVI ALREGRMLFV RQMRPAVGLA DATA SEQUENCE PLEIPAGLIE PGEDPLEAAR RELAEQTGLS GDLTYLFSYF VSPGFTDEKT DATA SEQUENCE HVFLAENLKE VEAXXXXXEA IEVVWMRPEE ALERHQRGEV EFSATGLVGV DATA SEQUENCE LYYHAFLRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.241 176.300 -0.098 0.000 0.893 11 R CA 0.000 56.051 56.100 -0.082 0.000 0.921 11 R CB 0.000 30.222 30.300 -0.129 0.000 0.687 12 T N 1.005 115.486 114.554 -0.123 0.000 2.829 12 T HA 0.494 4.845 4.350 0.000 0.000 0.282 12 T C -0.575 174.035 174.700 -0.150 0.000 0.990 12 T CA -0.468 61.614 62.100 -0.030 0.000 1.028 12 T CB 0.876 69.754 68.868 0.016 0.000 0.951 12 T HN 0.319 nan 8.240 nan 0.000 0.460 13 Y N 2.289 122.614 120.300 0.041 0.000 2.326 13 Y HA 0.447 4.997 4.550 0.000 0.000 0.337 13 Y C 0.993 176.933 175.900 0.066 0.000 1.023 13 Y CA -1.293 56.837 58.100 0.050 0.000 1.143 13 Y CB 1.329 39.806 38.460 0.028 0.000 1.183 13 Y HN 0.549 nan 8.280 nan 0.000 0.485 14 L N 3.132 124.472 121.223 0.194 0.000 2.554 14 L HA 0.167 4.508 4.340 0.000 0.000 0.225 14 L C -0.802 176.236 176.870 0.280 0.000 1.104 14 L CA 0.131 55.080 54.840 0.181 0.000 0.866 14 L CB 0.354 42.490 42.059 0.128 0.000 1.047 14 L HN 0.583 nan 8.230 nan 0.000 0.468 15 Y N 0.124 120.506 120.300 0.137 0.000 2.465 15 Y HA 0.383 4.933 4.550 0.000 0.000 0.323 15 Y C -1.278 174.701 175.900 0.133 0.000 1.191 15 Y CA -1.414 56.752 58.100 0.111 0.000 1.082 15 Y CB 1.110 39.621 38.460 0.085 0.000 1.334 15 Y HN -0.118 nan 8.280 nan 0.000 0.449 16 R N 4.334 124.455 120.500 -0.632 0.000 2.358 16 R HA 0.619 4.959 4.340 0.000 0.000 0.309 16 R C 0.027 175.789 176.300 -0.896 0.000 1.026 16 R CA -0.481 55.287 56.100 -0.552 0.000 0.909 16 R CB 1.499 31.628 30.300 -0.286 0.000 1.153 16 R HN 0.849 nan 8.270 nan 0.000 0.515 17 G N 0.633 108.901 108.800 -0.887 0.000 2.828 17 G HA2 0.190 4.150 3.960 0.000 0.000 0.244 17 G HA3 0.190 4.150 3.960 0.000 0.000 0.244 17 G C 0.360 175.163 174.900 -0.162 0.000 1.365 17 G CA -0.472 44.331 45.100 -0.495 0.000 1.041 17 G HN 0.412 nan 8.290 nan 0.000 0.560 18 R N -0.940 119.540 120.500 -0.032 0.000 2.064 18 R HA 0.000 4.340 4.340 0.000 0.000 0.228 18 R C 2.255 178.519 176.300 -0.059 0.000 1.144 18 R CA 1.862 57.944 56.100 -0.030 0.000 0.932 18 R CB -0.392 29.913 30.300 0.009 0.000 0.833 18 R HN 0.585 nan 8.270 nan 0.000 0.429 19 I N -1.236 119.301 120.570 -0.055 0.000 4.018 19 I HA 0.273 4.443 4.170 0.000 0.000 0.337 19 I C -0.741 175.255 176.117 -0.202 0.000 1.327 19 I CA -0.459 60.742 61.300 -0.165 0.000 1.100 19 I CB 0.538 38.424 38.000 -0.190 0.000 1.025 19 I HN -0.066 nan 8.210 nan 0.000 0.396 20 L N -1.692 119.506 121.223 -0.041 0.000 2.582 20 L HA 0.679 5.019 4.340 0.000 0.000 0.257 20 L C -1.933 174.979 176.870 0.070 0.000 0.974 20 L CA -0.742 54.128 54.840 0.049 0.000 0.851 20 L CB 1.469 43.632 42.059 0.172 0.000 1.424 20 L HN -0.107 nan 8.230 nan 0.000 0.412 21 N N 1.656 120.428 118.700 0.119 0.000 2.284 21 N HA 0.645 5.385 4.740 0.000 0.000 0.300 21 N C -1.647 174.007 175.510 0.240 0.000 1.047 21 N CA -0.339 52.800 53.050 0.148 0.000 0.821 21 N CB 2.817 41.431 38.487 0.211 0.000 1.337 21 N HN 0.795 nan 8.380 nan 0.000 0.482 22 L N 1.874 123.271 121.223 0.290 0.000 2.265 22 L HA 0.742 5.082 4.340 0.000 0.000 0.289 22 L C -0.403 176.538 176.870 0.117 0.000 1.033 22 L CA -0.416 54.560 54.840 0.226 0.000 0.814 22 L CB 0.503 42.716 42.059 0.256 0.000 1.203 22 L HN 0.669 nan 8.230 nan 0.000 0.423 23 A N 4.677 127.485 122.820 -0.019 0.000 2.344 23 A HA 0.897 5.217 4.320 0.000 0.000 0.307 23 A C -1.645 175.867 177.584 -0.120 0.000 1.151 23 A CA -0.617 51.270 52.037 -0.250 0.000 0.842 23 A CB 1.303 19.937 19.000 -0.611 0.000 1.350 23 A HN 0.565 nan 8.150 nan 0.000 0.459 24 L N 0.475 121.606 121.223 -0.152 0.000 2.406 24 L HA 0.486 4.826 4.340 0.000 0.000 0.272 24 L C -0.324 176.516 176.870 -0.050 0.000 0.980 24 L CA 0.160 54.968 54.840 -0.052 0.000 0.831 24 L CB 1.787 43.830 42.059 -0.026 0.000 1.253 24 L HN 0.847 nan 8.230 nan 0.000 0.406 25 E N 3.002 123.213 120.200 0.019 0.000 2.489 25 E HA 0.530 4.880 4.350 0.000 0.000 0.232 25 E C 0.635 177.306 176.600 0.118 0.000 0.990 25 E CA 0.383 56.812 56.400 0.049 0.000 0.768 25 E CB 0.390 30.120 29.700 0.049 0.000 1.270 25 E HN 0.776 nan 8.360 nan 0.000 0.423 26 G N 4.578 113.411 108.800 0.054 0.000 2.559 26 G HA2 -0.415 3.545 3.960 0.000 0.000 0.282 26 G HA3 -0.415 3.545 3.960 0.000 0.000 0.282 26 G C 0.720 175.601 174.900 -0.031 0.000 1.177 26 G CA 0.333 45.450 45.100 0.028 0.000 0.960 26 G HN 0.592 nan 8.290 nan 0.000 0.540 27 R N 0.047 120.464 120.500 -0.139 0.000 2.334 27 R HA 0.349 4.689 4.340 0.000 0.000 0.212 27 R C 0.105 176.269 176.300 -0.227 0.000 0.897 27 R CA -0.028 55.946 56.100 -0.211 0.000 1.056 27 R CB 0.145 30.264 30.300 -0.302 0.000 1.046 27 R HN 0.422 nan 8.270 nan 0.000 0.513 28 Y N 2.813 123.110 120.300 -0.004 0.000 2.393 28 Y HA 0.182 4.732 4.550 0.000 0.000 0.338 28 Y C -0.050 175.854 175.900 0.007 0.000 1.029 28 Y CA -0.512 57.590 58.100 0.004 0.000 1.239 28 Y CB 0.886 39.346 38.460 -0.000 0.000 1.170 28 Y HN 0.027 nan 8.280 nan 0.000 0.515 29 E N 4.594 124.901 120.200 0.178 0.000 2.152 29 E HA 0.396 4.746 4.350 0.000 0.000 0.285 29 E C -0.857 175.848 176.600 0.175 0.000 1.043 29 E CA -0.134 56.344 56.400 0.131 0.000 0.839 29 E CB 0.780 30.540 29.700 0.100 0.000 1.069 29 E HN 0.498 nan 8.360 nan 0.000 0.399 30 I N 3.210 123.852 120.570 0.121 0.000 2.436 30 I HA 0.240 4.411 4.170 0.000 0.000 0.289 30 I C -0.697 175.489 176.117 0.116 0.000 1.010 30 I CA -1.068 60.294 61.300 0.105 0.000 1.098 30 I CB 1.839 39.852 38.000 0.021 0.000 1.266 30 I HN 0.205 nan 8.210 nan 0.000 0.434 31 V N 6.070 126.076 119.914 0.154 0.000 2.318 31 V HA 0.226 4.346 4.120 0.000 0.000 0.271 31 V C 0.162 176.321 176.094 0.109 0.000 1.030 31 V CA -0.608 61.796 62.300 0.174 0.000 0.844 31 V CB 0.977 32.973 31.823 0.289 0.000 1.015 31 V HN 0.693 nan 8.190 nan 0.000 0.460 32 E N 4.101 124.382 120.200 0.136 0.000 2.338 32 E HA 0.345 4.695 4.350 0.000 0.000 0.272 32 E C -0.531 176.171 176.600 0.171 0.000 1.029 32 E CA -0.152 56.329 56.400 0.135 0.000 0.872 32 E CB 0.850 30.644 29.700 0.156 0.000 1.015 32 E HN 0.630 nan 8.360 nan 0.000 0.417 33 H N 2.403 121.496 119.070 0.039 0.000 2.974 33 H HA 0.236 4.793 4.556 0.000 0.000 0.366 33 H C -0.930 174.415 175.328 0.029 0.000 1.155 33 H CA -0.751 55.318 56.048 0.035 0.000 1.186 33 H CB 1.149 30.922 29.762 0.019 0.000 1.799 33 H HN 0.381 nan 8.280 nan 0.000 0.541 34 K N 4.133 124.550 120.400 0.028 0.000 2.380 34 K HA 0.132 4.452 4.320 0.000 0.000 0.267 34 K C -2.163 174.582 176.600 0.242 0.000 0.990 34 K CA -1.261 55.081 56.287 0.091 0.000 0.946 34 K CB 0.266 32.754 32.500 -0.021 0.000 0.937 34 K HN 0.413 nan 8.250 nan 0.000 0.491 35 P HA 0.089 nan 4.420 nan 0.000 0.274 35 P C -1.273 176.102 177.300 0.124 0.000 1.237 35 P CA -0.247 62.926 63.100 0.121 0.000 0.793 35 P CB 1.141 32.921 31.700 0.134 0.000 0.977 36 A N 1.058 123.933 122.820 0.092 0.000 2.437 36 A HA 0.784 5.105 4.320 0.000 0.000 0.292 36 A C -0.476 177.187 177.584 0.131 0.000 1.173 36 A CA -0.577 51.514 52.037 0.091 0.000 0.785 36 A CB 1.521 20.551 19.000 0.051 0.000 1.351 36 A HN 0.425 nan 8.150 nan 0.000 0.431 37 V N -3.504 116.485 119.914 0.125 0.000 3.040 37 V HA 1.009 5.129 4.120 0.000 0.000 0.312 37 V C -0.281 175.900 176.094 0.145 0.000 1.115 37 V CA -0.347 62.070 62.300 0.194 0.000 0.998 37 V CB 1.215 33.142 31.823 0.173 0.000 1.042 37 V HN 2.245 nan 8.190 nan 0.000 0.433 38 A N 1.810 124.745 122.820 0.192 0.000 2.520 38 A HA 0.888 5.208 4.320 0.000 0.000 0.298 38 A C -1.242 176.423 177.584 0.135 0.000 1.051 38 A CA -0.627 51.490 52.037 0.133 0.000 0.690 38 A CB 2.143 21.229 19.000 0.142 0.000 1.281 38 A HN 1.545 nan 8.150 nan 0.000 0.402 39 V N 2.935 122.882 119.914 0.055 0.000 2.444 39 V HA 0.399 4.519 4.120 0.000 0.000 0.294 39 V C -0.395 175.674 176.094 -0.042 0.000 1.022 39 V CA -0.200 62.113 62.300 0.022 0.000 0.850 39 V CB 1.360 33.173 31.823 -0.018 0.000 0.992 39 V HN 0.730 nan 8.190 nan 0.000 0.426 40 I N 4.355 124.888 120.570 -0.060 0.000 2.315 40 I HA 0.709 4.880 4.170 0.000 0.000 0.291 40 I C 0.374 176.463 176.117 -0.047 0.000 1.006 40 I CA -0.110 61.141 61.300 -0.081 0.000 1.265 40 I CB 1.424 39.361 38.000 -0.105 0.000 1.387 40 I HN 0.718 nan 8.210 nan 0.000 0.475 41 A N 7.250 130.032 122.820 -0.064 0.000 2.381 41 A HA 0.771 5.091 4.320 0.000 0.000 0.299 41 A C -1.458 176.175 177.584 0.081 0.000 1.049 41 A CA -0.440 51.606 52.037 0.014 0.000 0.715 41 A CB 1.544 20.541 19.000 -0.005 0.000 1.222 41 A HN 0.586 nan 8.150 nan 0.000 0.428 42 L N 1.875 123.194 121.223 0.161 0.000 2.346 42 L HA 0.869 5.209 4.340 0.000 0.000 0.276 42 L C -0.163 176.828 176.870 0.201 0.000 1.006 42 L CA -0.282 54.678 54.840 0.201 0.000 0.817 42 L CB 1.631 43.807 42.059 0.195 0.000 1.272 42 L HN 0.790 nan 8.230 nan 0.000 0.421 43 R N 3.531 124.130 120.500 0.165 0.000 2.508 43 R HA 0.321 4.661 4.340 0.000 0.000 0.283 43 R C -0.858 175.377 176.300 -0.108 0.000 1.120 43 R CA -0.279 55.809 56.100 -0.020 0.000 0.958 43 R CB 1.046 31.236 30.300 -0.183 0.000 1.215 43 R HN 0.814 nan 8.270 nan 0.000 0.427 44 E N 2.621 122.781 120.200 -0.067 0.000 2.440 44 E HA -0.270 4.080 4.350 0.000 0.000 0.246 44 E C 0.502 177.086 176.600 -0.027 0.000 1.165 44 E CA 0.869 57.231 56.400 -0.064 0.000 0.726 44 E CB -1.144 28.480 29.700 -0.127 0.000 1.271 44 E HN 1.166 nan 8.360 nan 0.000 0.397 45 G N -0.044 108.771 108.800 0.025 0.000 2.184 45 G HA2 -0.383 3.577 3.960 0.000 0.000 0.264 45 G HA3 -0.383 3.577 3.960 0.000 0.000 0.264 45 G C 0.248 175.149 174.900 0.002 0.000 0.975 45 G CA 0.713 45.840 45.100 0.044 0.000 0.642 45 G HN 0.310 nan 8.290 nan 0.000 0.536 46 R N -0.456 120.067 120.500 0.038 0.000 2.474 46 R HA 0.706 5.046 4.340 0.000 0.000 0.295 46 R C 0.181 176.633 176.300 0.253 0.000 0.980 46 R CA -0.713 55.472 56.100 0.142 0.000 0.934 46 R CB 1.476 31.894 30.300 0.196 0.000 1.101 46 R HN 0.330 nan 8.270 nan 0.000 0.469 47 M N 2.733 122.418 119.600 0.143 0.000 2.367 47 M HA 0.294 4.774 4.480 0.000 0.000 0.339 47 M C -0.853 175.269 176.300 -0.297 0.000 1.177 47 M CA -0.585 54.633 55.300 -0.137 0.000 1.068 47 M CB 1.128 33.422 32.600 -0.509 0.000 1.602 47 M HN 0.480 nan 8.290 nan 0.000 0.457 48 L N 5.349 126.209 121.223 -0.604 0.000 2.334 48 L HA 0.354 4.694 4.340 0.000 0.000 0.286 48 L C -1.592 174.863 176.870 -0.691 0.000 1.108 48 L CA -0.075 54.190 54.840 -0.958 0.000 0.875 48 L CB -0.292 41.157 42.059 -1.016 0.000 1.246 48 L HN 0.716 nan 8.230 nan 0.000 0.439 49 F N 3.390 123.182 119.950 -0.263 0.000 2.450 49 F HA 0.629 5.157 4.527 0.000 0.000 0.328 49 F C 0.305 176.020 175.800 -0.141 0.000 1.068 49 F CA -0.580 57.348 58.000 -0.120 0.000 1.007 49 F CB 1.862 40.850 39.000 -0.020 0.000 1.251 49 F HN 0.146 nan 8.300 nan 0.000 0.492 50 V N -0.539 119.464 119.914 0.147 0.000 3.049 50 V HA 0.775 4.895 4.120 0.000 0.000 0.309 50 V C -1.064 175.078 176.094 0.079 0.000 1.148 50 V CA -1.094 61.240 62.300 0.056 0.000 0.990 50 V CB 2.227 34.056 31.823 0.010 0.000 1.039 50 V HN 0.824 nan 8.190 nan 0.000 0.430 51 R N 2.398 122.926 120.500 0.048 0.000 2.673 51 R HA 0.792 5.132 4.340 0.000 0.000 0.281 51 R C -1.395 174.925 176.300 0.032 0.000 0.991 51 R CA -0.703 55.422 56.100 0.041 0.000 0.896 51 R CB 2.515 32.830 30.300 0.025 0.000 1.201 51 R HN 1.026 nan 8.270 nan 0.000 0.457 52 Q N 1.403 121.223 119.800 0.034 0.000 2.472 52 Q HA 0.358 4.698 4.340 0.000 0.000 0.281 52 Q C -1.244 174.775 176.000 0.031 0.000 0.997 52 Q CA -1.162 54.659 55.803 0.030 0.000 0.828 52 Q CB 1.666 30.424 28.738 0.033 0.000 1.443 52 Q HN 0.374 nan 8.270 nan 0.000 0.390 53 M N 2.277 121.893 119.600 0.027 0.000 2.269 53 M HA 0.205 4.686 4.480 0.000 0.000 0.350 53 M C -1.081 175.239 176.300 0.034 0.000 1.429 53 M CA 0.436 55.752 55.300 0.026 0.000 1.063 53 M CB 0.206 32.819 32.600 0.022 0.000 1.841 53 M HN 0.558 nan 8.290 nan 0.000 0.455 54 R N 6.681 127.203 120.500 0.037 0.000 2.272 54 R HA 0.316 4.656 4.340 0.000 0.000 0.323 54 R C -2.139 174.186 176.300 0.042 0.000 1.002 54 R CA -1.805 54.323 56.100 0.046 0.000 0.900 54 R CB 0.478 30.811 30.300 0.055 0.000 1.151 54 R HN 0.487 nan 8.270 nan 0.000 0.507 55 P HA -0.183 nan 4.420 nan 0.000 0.216 55 P C 1.087 178.411 177.300 0.039 0.000 1.150 55 P CA 1.419 64.540 63.100 0.036 0.000 0.843 55 P CB 0.372 32.094 31.700 0.036 0.000 0.787 56 A N -0.640 122.210 122.820 0.050 0.000 1.978 56 A HA -0.144 4.176 4.320 0.000 0.000 0.220 56 A C 2.021 179.632 177.584 0.046 0.000 1.170 56 A CA 2.289 54.358 52.037 0.054 0.000 0.636 56 A CB -1.402 17.643 19.000 0.076 0.000 0.810 56 A HN 0.254 nan 8.150 nan 0.000 0.448 57 V N -5.206 114.735 119.914 0.045 0.000 3.605 57 V HA 0.565 4.685 4.120 0.000 0.000 0.284 57 V C 1.342 177.453 176.094 0.028 0.000 1.386 57 V CA 0.710 63.033 62.300 0.039 0.000 1.053 57 V CB -0.611 31.241 31.823 0.047 0.000 0.857 57 V HN 1.482 nan 8.190 nan 0.000 0.436 58 G N 1.400 110.216 108.800 0.026 0.000 2.153 58 G HA2 -0.188 3.773 3.960 0.000 0.000 0.252 58 G HA3 -0.188 3.773 3.960 0.000 0.000 0.252 58 G C -0.265 174.644 174.900 0.016 0.000 0.994 58 G CA 1.037 46.148 45.100 0.019 0.000 0.698 58 G HN 1.559 nan 8.290 nan 0.000 0.521 59 L N -4.896 116.339 121.223 0.019 0.000 2.765 59 L HA 0.976 5.316 4.340 0.000 0.000 0.263 59 L C -0.200 176.681 176.870 0.018 0.000 1.068 59 L CA -1.173 53.675 54.840 0.014 0.000 0.903 59 L CB 1.046 43.109 42.059 0.008 0.000 1.512 59 L HN 1.071 nan 8.230 nan 0.000 0.404 60 A N 1.302 124.128 122.820 0.011 0.000 2.412 60 A HA 0.814 5.134 4.320 0.000 0.000 0.334 60 A C -2.435 175.154 177.584 0.007 0.000 1.419 60 A CA -1.334 50.712 52.037 0.015 0.000 0.930 60 A CB -0.628 18.378 19.000 0.010 0.000 1.149 60 A HN 0.615 nan 8.150 nan 0.000 0.515 61 P HA 0.233 nan 4.420 nan 0.000 0.276 61 P C -0.520 176.798 177.300 0.029 0.000 1.252 61 P CA -0.473 62.639 63.100 0.021 0.000 0.802 61 P CB 1.025 32.763 31.700 0.062 0.000 1.035 62 L N 1.681 122.906 121.223 0.003 0.000 2.315 62 L HA 0.234 4.574 4.340 0.000 0.000 0.283 62 L C 0.394 177.395 176.870 0.218 0.000 1.089 62 L CA 0.562 55.417 54.840 0.026 0.000 0.833 62 L CB -0.460 41.483 42.059 -0.194 0.000 1.170 62 L HN 0.370 nan 8.230 nan 0.000 0.442 63 E N 4.700 125.045 120.200 0.242 0.000 2.404 63 E HA 0.618 4.969 4.350 0.000 0.000 0.264 63 E C -0.983 175.801 176.600 0.308 0.000 0.946 63 E CA -0.984 55.572 56.400 0.260 0.000 0.806 63 E CB 2.114 31.909 29.700 0.159 0.000 1.334 63 E HN 0.586 nan 8.360 nan 0.000 0.429 64 I N -2.833 117.844 120.570 0.177 0.000 2.910 64 I HA 0.529 4.700 4.170 0.000 0.000 0.310 64 I C -2.634 173.495 176.117 0.021 0.000 1.043 64 I CA -3.138 58.189 61.300 0.044 0.000 1.053 64 I CB 1.526 39.507 38.000 -0.031 0.000 1.242 64 I HN 0.100 nan 8.210 nan 0.000 0.452 65 P HA 0.122 nan 4.420 nan 0.000 0.256 65 P C -0.887 176.418 177.300 0.009 0.000 1.173 65 P CA 0.537 63.620 63.100 -0.028 0.000 0.768 65 P CB 0.271 31.930 31.700 -0.070 0.000 0.758 66 A N 3.203 126.040 122.820 0.029 0.000 2.587 66 A HA 0.910 5.230 4.320 0.000 0.000 0.293 66 A C -0.416 177.196 177.584 0.046 0.000 1.087 66 A CA -0.123 51.944 52.037 0.050 0.000 0.692 66 A CB 1.970 21.016 19.000 0.077 0.000 1.291 66 A HN 0.589 nan 8.150 nan 0.000 0.407 67 G N -0.652 108.179 108.800 0.052 0.000 2.495 67 G HA2 0.549 4.509 3.960 0.000 0.000 0.294 67 G HA3 0.549 4.509 3.960 0.000 0.000 0.294 67 G C -1.486 173.451 174.900 0.062 0.000 1.397 67 G CA -0.795 44.335 45.100 0.051 0.000 0.790 67 G HN 0.820 nan 8.290 nan 0.000 0.486 68 L N 0.483 121.742 121.223 0.058 0.000 2.375 68 L HA 0.482 4.823 4.340 0.000 0.000 0.271 68 L C 0.300 177.187 176.870 0.028 0.000 1.107 68 L CA -0.704 54.172 54.840 0.061 0.000 0.806 68 L CB 1.271 43.357 42.059 0.046 0.000 1.146 68 L HN 0.313 nan 8.230 nan 0.000 0.447 69 I N 1.785 122.373 120.570 0.030 0.000 2.416 69 I HA 0.090 4.260 4.170 0.000 0.000 0.288 69 I C 0.331 176.441 176.117 -0.010 0.000 1.051 69 I CA -0.176 61.124 61.300 0.001 0.000 1.375 69 I CB 0.976 38.974 38.000 -0.003 0.000 1.407 69 I HN 0.580 nan 8.210 nan 0.000 0.516 70 E N 8.070 128.257 120.200 -0.022 0.000 2.280 70 E HA 0.377 4.727 4.350 0.000 0.000 0.264 70 E C -2.340 174.243 176.600 -0.029 0.000 1.064 70 E CA -1.955 54.430 56.400 -0.025 0.000 0.900 70 E CB 0.538 30.222 29.700 -0.026 0.000 1.123 70 E HN 0.228 nan 8.360 nan 0.000 0.418 71 P HA 0.080 nan 4.420 nan 0.000 0.264 71 P C 0.265 177.547 177.300 -0.031 0.000 1.183 71 P CA 1.276 64.359 63.100 -0.028 0.000 0.763 71 P CB 0.515 32.198 31.700 -0.028 0.000 0.807 72 G N 1.519 110.300 108.800 -0.032 0.000 2.205 72 G HA2 -0.255 3.705 3.960 0.000 0.000 0.261 72 G HA3 -0.255 3.705 3.960 0.000 0.000 0.261 72 G C 0.120 174.995 174.900 -0.042 0.000 0.980 72 G CA -0.184 44.895 45.100 -0.034 0.000 0.632 72 G HN 0.563 nan 8.290 nan 0.000 0.533 73 E N 1.301 121.474 120.200 -0.046 0.000 2.231 73 E HA 0.479 4.830 4.350 0.000 0.000 0.277 73 E C -0.331 176.227 176.600 -0.071 0.000 0.999 73 E CA -0.252 56.113 56.400 -0.058 0.000 0.827 73 E CB 0.884 30.549 29.700 -0.057 0.000 1.101 73 E HN 0.479 nan 8.360 nan 0.000 0.393 74 D N 1.888 122.236 120.400 -0.086 0.000 2.385 74 D HA 0.210 4.850 4.640 0.000 0.000 0.254 74 D C -2.161 174.062 176.300 -0.130 0.000 1.053 74 D CA -2.048 51.887 54.000 -0.109 0.000 0.992 74 D CB 0.622 41.360 40.800 -0.103 0.000 1.145 74 D HN -0.008 nan 8.370 nan 0.000 0.523 75 P HA -0.177 nan 4.420 nan 0.000 0.216 75 P C 1.550 178.750 177.300 -0.168 0.000 1.157 75 P CA 0.872 63.908 63.100 -0.106 0.000 0.880 75 P CB 0.066 31.656 31.700 -0.184 0.000 0.791 76 L N 0.038 121.153 121.223 -0.179 0.000 2.046 76 L HA -0.180 4.160 4.340 0.000 0.000 0.208 76 L C 2.001 178.642 176.870 -0.383 0.000 1.077 76 L CA 1.940 56.500 54.840 -0.466 0.000 0.747 76 L CB -1.185 40.775 42.059 -0.165 0.000 0.896 76 L HN -0.042 nan 8.230 nan 0.000 0.432 77 E N -0.507 119.561 120.200 -0.219 0.000 2.106 77 E HA -0.156 4.194 4.350 0.000 0.000 0.192 77 E C 2.189 178.690 176.600 -0.165 0.000 0.984 77 E CA 1.013 57.314 56.400 -0.165 0.000 0.806 77 E CB -0.338 29.296 29.700 -0.111 0.000 0.750 77 E HN 0.645 nan 8.360 nan 0.000 0.458 78 A N 1.596 124.319 122.820 -0.162 0.000 1.902 78 A HA -0.090 4.230 4.320 0.000 0.000 0.217 78 A C 2.412 179.903 177.584 -0.154 0.000 1.181 78 A CA 1.576 53.540 52.037 -0.121 0.000 0.623 78 A CB -0.654 18.299 19.000 -0.078 0.000 0.818 78 A HN 0.286 nan 8.150 nan 0.000 0.443 79 A N -0.046 122.607 122.820 -0.279 0.000 1.908 79 A HA -0.189 4.131 4.320 0.000 0.000 0.218 79 A C 2.253 179.695 177.584 -0.238 0.000 1.181 79 A CA 1.624 53.468 52.037 -0.323 0.000 0.627 79 A CB -0.478 18.050 19.000 -0.787 0.000 0.818 79 A HN 0.565 nan 8.150 nan 0.000 0.445 80 R N -1.044 119.308 120.500 -0.247 0.000 2.073 80 R HA -0.129 4.212 4.340 0.000 0.000 0.234 80 R C 2.575 178.811 176.300 -0.107 0.000 1.134 80 R CA 1.614 57.617 56.100 -0.161 0.000 0.952 80 R CB -0.359 29.852 30.300 -0.147 0.000 0.850 80 R HN 0.610 nan 8.270 nan 0.000 0.433 81 R N 1.027 121.467 120.500 -0.100 0.000 2.073 81 R HA -0.152 4.189 4.340 0.000 0.000 0.234 81 R C 1.883 178.150 176.300 -0.056 0.000 1.134 81 R CA 1.540 57.599 56.100 -0.068 0.000 0.952 81 R CB -0.004 30.259 30.300 -0.061 0.000 0.850 81 R HN 0.136 nan 8.270 nan 0.000 0.433 82 E N 0.819 120.983 120.200 -0.060 0.000 2.085 82 E HA -0.217 4.133 4.350 0.000 0.000 0.194 82 E C 1.993 178.566 176.600 -0.044 0.000 0.994 82 E CA 0.984 57.359 56.400 -0.042 0.000 0.801 82 E CB -0.379 29.301 29.700 -0.034 0.000 0.743 82 E HN 0.272 nan 8.360 nan 0.000 0.453 83 L N 0.895 122.082 121.223 -0.060 0.000 2.017 83 L HA -0.117 4.223 4.340 0.000 0.000 0.208 83 L C 2.205 179.049 176.870 -0.043 0.000 1.073 83 L CA 2.172 56.977 54.840 -0.058 0.000 0.745 83 L CB -0.780 41.240 42.059 -0.065 0.000 0.894 83 L HN 0.052 nan 8.230 nan 0.000 0.432 84 A N -0.860 121.936 122.820 -0.039 0.000 1.873 84 A HA -0.193 4.127 4.320 0.000 0.000 0.215 84 A C 2.144 179.717 177.584 -0.019 0.000 1.186 84 A CA 1.680 53.702 52.037 -0.025 0.000 0.616 84 A CB -0.628 18.356 19.000 -0.027 0.000 0.823 84 A HN 0.602 nan 8.150 nan 0.000 0.442 85 E N -0.446 119.741 120.200 -0.022 0.000 2.106 85 E HA -0.210 4.140 4.350 0.000 0.000 0.192 85 E C 2.202 178.795 176.600 -0.012 0.000 0.984 85 E CA 1.368 57.759 56.400 -0.015 0.000 0.806 85 E CB -0.166 29.525 29.700 -0.015 0.000 0.750 85 E HN 0.737 nan 8.360 nan 0.000 0.458 86 Q N -0.519 119.270 119.800 -0.019 0.000 2.250 86 Q HA -0.029 4.311 4.340 0.000 0.000 0.200 86 Q C 1.843 177.827 176.000 -0.027 0.000 0.941 86 Q CA 1.538 57.329 55.803 -0.020 0.000 0.872 86 Q CB 0.545 29.268 28.738 -0.025 0.000 0.965 86 Q HN 0.288 nan 8.270 nan 0.000 0.480 87 T N -5.380 109.154 114.554 -0.033 0.000 3.004 87 T HA 0.319 4.670 4.350 0.000 0.000 0.266 87 T C 1.223 175.926 174.700 0.005 0.000 0.986 87 T CA 0.411 62.492 62.100 -0.031 0.000 0.902 87 T CB 1.000 69.820 68.868 -0.081 0.000 1.118 87 T HN 0.308 nan 8.240 nan 0.000 0.522 88 G N 1.573 110.375 108.800 0.003 0.000 2.153 88 G HA2 -0.194 3.766 3.960 0.000 0.000 0.252 88 G HA3 -0.194 3.766 3.960 0.000 0.000 0.252 88 G C -0.158 174.757 174.900 0.024 0.000 0.994 88 G CA 0.557 45.666 45.100 0.015 0.000 0.698 88 G HN 0.676 nan 8.290 nan 0.000 0.521 89 L N 0.105 121.340 121.223 0.019 0.000 2.303 89 L HA 0.869 5.210 4.340 0.000 0.000 0.266 89 L C 0.551 177.426 176.870 0.009 0.000 1.011 89 L CA -0.448 54.411 54.840 0.031 0.000 0.818 89 L CB 2.263 44.359 42.059 0.062 0.000 1.326 89 L HN 0.446 nan 8.230 nan 0.000 0.435 90 S N -0.543 115.165 115.700 0.014 0.000 2.588 90 S HA 0.972 5.442 4.470 0.000 0.000 0.275 90 S C -0.666 173.939 174.600 0.007 0.000 1.130 90 S CA -0.273 57.924 58.200 -0.004 0.000 0.855 90 S CB 2.385 65.579 63.200 -0.010 0.000 1.116 90 S HN 0.998 nan 8.310 nan 0.000 0.472 91 G N 0.240 109.038 108.800 -0.004 0.000 2.554 91 G HA2 0.526 4.486 3.960 0.000 0.000 0.306 91 G HA3 0.526 4.486 3.960 0.000 0.000 0.306 91 G C -2.254 172.646 174.900 -0.001 0.000 1.320 91 G CA -0.784 44.321 45.100 0.008 0.000 0.800 91 G HN 0.655 nan 8.290 nan 0.000 0.481 92 D N 1.298 121.704 120.400 0.010 0.000 2.316 92 D HA 0.372 5.012 4.640 0.000 0.000 0.245 92 D C 0.112 176.423 176.300 0.020 0.000 1.171 92 D CA 0.250 54.256 54.000 0.011 0.000 0.856 92 D CB 1.698 42.508 40.800 0.017 0.000 1.090 92 D HN 0.171 nan 8.370 nan 0.000 0.476 93 L N 1.777 123.010 121.223 0.017 0.000 2.325 93 L HA 0.418 4.758 4.340 0.000 0.000 0.279 93 L C 0.521 177.470 176.870 0.131 0.000 1.054 93 L CA -0.369 54.505 54.840 0.057 0.000 0.804 93 L CB 1.414 43.458 42.059 -0.025 0.000 1.200 93 L HN 0.136 nan 8.230 nan 0.000 0.436 94 T N 0.841 115.500 114.554 0.174 0.000 2.879 94 T HA 0.248 4.598 4.350 0.000 0.000 0.290 94 T C -0.845 173.920 174.700 0.108 0.000 0.993 94 T CA -0.451 61.730 62.100 0.135 0.000 0.975 94 T CB 1.055 69.936 68.868 0.021 0.000 0.981 94 T HN 0.273 nan 8.240 nan 0.000 0.439 95 Y N 3.643 123.898 120.300 -0.077 0.000 2.526 95 Y HA 0.285 4.835 4.550 0.000 0.000 0.330 95 Y C 0.295 175.895 175.900 -0.500 0.000 1.156 95 Y CA -0.336 57.435 58.100 -0.547 0.000 1.419 95 Y CB 0.249 38.460 38.460 -0.415 0.000 1.250 95 Y HN 0.658 nan 8.280 nan 0.000 0.540 96 L N 5.536 125.861 121.223 -1.497 0.000 2.488 96 L HA 0.308 4.648 4.340 0.000 0.000 0.186 96 L C -0.538 175.458 176.870 -1.457 0.000 1.124 96 L CA 0.167 54.149 54.840 -1.431 0.000 0.838 96 L CB 0.097 41.051 42.059 -1.841 0.000 1.107 96 L HN 0.689 nan 8.230 nan 0.000 0.494 97 F N -2.769 116.509 119.950 -1.120 0.000 2.978 97 F HA 0.534 5.062 4.527 0.000 0.000 0.324 97 F C -0.824 174.773 175.800 -0.338 0.000 1.157 97 F CA -1.114 56.511 58.000 -0.626 0.000 0.879 97 F CB 1.060 39.895 39.000 -0.275 0.000 1.364 97 F HN -0.148 nan 8.300 nan 0.000 0.465 98 S N -0.081 115.748 115.700 0.216 0.000 2.627 98 S HA 0.907 5.377 4.470 0.000 0.000 0.283 98 S C -1.689 172.917 174.600 0.010 0.000 1.127 98 S CA -0.680 57.517 58.200 -0.005 0.000 0.863 98 S CB 2.488 65.525 63.200 -0.272 0.000 1.121 98 S HN 1.673 nan 8.310 nan 0.000 0.479 99 Y N -1.801 118.338 120.300 -0.268 0.000 2.592 99 Y HA 0.762 5.312 4.550 0.000 0.000 0.334 99 Y C -2.009 173.696 175.900 -0.325 0.000 1.136 99 Y CA -1.896 56.069 58.100 -0.226 0.000 1.042 99 Y CB 0.439 38.831 38.460 -0.113 0.000 1.325 99 Y HN 0.572 nan 8.280 nan 0.000 0.457 100 F N 2.803 122.765 119.950 0.020 0.000 2.424 100 F HA 0.352 4.880 4.527 0.000 0.000 0.356 100 F C 1.547 177.395 175.800 0.080 0.000 1.110 100 F CA -0.329 57.633 58.000 -0.062 0.000 1.161 100 F CB 1.762 40.730 39.000 -0.053 0.000 1.115 100 F HN 0.656 nan 8.300 nan 0.000 0.507 101 V N 0.181 120.173 119.914 0.131 0.000 2.392 101 V HA -0.150 3.970 4.120 0.000 0.000 0.249 101 V C 0.768 176.957 176.094 0.158 0.000 1.059 101 V CA 1.919 64.344 62.300 0.208 0.000 1.051 101 V CB -0.358 31.501 31.823 0.060 0.000 0.658 101 V HN 0.708 nan 8.190 nan 0.000 0.455 102 S N 0.673 116.415 115.700 0.071 0.000 2.769 102 S HA 0.369 4.839 4.470 0.000 0.000 0.150 102 S C -1.659 172.917 174.600 -0.040 0.000 1.034 102 S CA -0.134 58.106 58.200 0.066 0.000 1.096 102 S CB 1.125 64.421 63.200 0.160 0.000 1.567 102 S HN 0.446 nan 8.310 nan 0.000 0.435 103 P HA -0.021 nan 4.420 nan 0.000 0.222 103 P C 1.453 178.703 177.300 -0.084 0.000 1.142 103 P CA 1.053 64.086 63.100 -0.111 0.000 0.788 103 P CB -0.277 31.340 31.700 -0.138 0.000 0.767 104 G N -0.923 107.897 108.800 0.032 0.000 2.598 104 G HA2 -0.102 3.858 3.960 0.000 0.000 0.215 104 G HA3 -0.102 3.858 3.960 0.000 0.000 0.215 104 G C 0.950 175.976 174.900 0.210 0.000 1.131 104 G CA 0.581 45.744 45.100 0.105 0.000 0.785 104 G HN 0.473 nan 8.290 nan 0.000 0.539 105 F N -2.126 117.830 119.950 0.010 0.000 2.959 105 F HA 0.411 4.938 4.527 0.000 0.000 0.393 105 F C -0.209 175.610 175.800 0.032 0.000 0.957 105 F CA 0.167 58.184 58.000 0.029 0.000 1.049 105 F CB 0.669 39.698 39.000 0.047 0.000 1.189 105 F HN -0.043 nan 8.300 nan 0.000 0.563 106 T N 1.076 115.140 114.554 -0.815 0.000 2.907 106 T HA 0.359 4.709 4.350 0.000 0.000 0.292 106 T C -0.350 174.188 174.700 -0.271 0.000 1.043 106 T CA 0.078 61.815 62.100 -0.606 0.000 1.003 106 T CB 1.566 69.885 68.868 -0.914 0.000 1.084 106 T HN 0.307 nan 8.240 nan 0.000 0.483 107 D N 1.491 121.829 120.400 -0.103 0.000 2.342 107 D HA 0.073 4.713 4.640 0.000 0.000 0.221 107 D C 0.486 176.875 176.300 0.148 0.000 1.101 107 D CA -0.235 53.789 54.000 0.039 0.000 0.837 107 D CB -0.123 40.709 40.800 0.054 0.000 0.938 107 D HN 0.677 nan 8.370 nan 0.000 0.508 108 E N 1.325 121.528 120.200 0.005 0.000 2.493 108 E HA -0.031 4.319 4.350 0.000 0.000 0.255 108 E C -0.451 176.093 176.600 -0.092 0.000 0.999 108 E CA 0.038 56.398 56.400 -0.066 0.000 0.934 108 E CB 0.464 29.952 29.700 -0.353 0.000 0.940 108 E HN 0.064 nan 8.360 nan 0.000 0.473 109 K N 3.194 123.477 120.400 -0.195 0.000 2.270 109 K HA 0.303 4.623 4.320 0.000 0.000 0.255 109 K C -1.377 174.910 176.600 -0.522 0.000 0.936 109 K CA -0.589 55.362 56.287 -0.560 0.000 0.809 109 K CB 1.707 33.773 32.500 -0.723 0.000 1.131 109 K HN 0.382 nan 8.250 nan 0.000 0.427 110 T N 3.261 117.337 114.554 -0.796 0.000 2.779 110 T HA 0.279 4.629 4.350 0.000 0.000 0.280 110 T C -1.183 173.188 174.700 -0.548 0.000 0.987 110 T CA -0.623 61.103 62.100 -0.623 0.000 0.966 110 T CB 0.513 68.872 68.868 -0.847 0.000 0.933 110 T HN 0.503 nan 8.240 nan 0.000 0.442 111 H N 0.969 119.988 119.070 -0.085 0.000 2.519 111 H HA 0.517 5.074 4.556 0.000 0.000 0.316 111 H C -0.210 175.150 175.328 0.053 0.000 1.065 111 H CA -0.474 55.603 56.048 0.049 0.000 1.264 111 H CB 0.655 30.520 29.762 0.171 0.000 1.413 111 H HN 0.290 nan 8.280 nan 0.000 0.465 112 V N 4.962 124.839 119.914 -0.062 0.000 2.427 112 V HA 0.306 4.426 4.120 0.000 0.000 0.286 112 V C -0.343 175.396 176.094 -0.592 0.000 1.034 112 V CA -0.526 61.669 62.300 -0.175 0.000 0.893 112 V CB 0.323 32.066 31.823 -0.132 0.000 0.982 112 V HN 0.523 nan 8.190 nan 0.000 0.452 113 F N 3.713 123.525 119.950 -0.230 0.000 2.579 113 F HA 0.719 5.246 4.527 0.001 0.000 0.324 113 F C -0.271 175.363 175.800 -0.277 0.000 1.058 113 F CA -0.958 56.900 58.000 -0.237 0.000 0.944 113 F CB 1.862 40.810 39.000 -0.086 0.000 1.245 113 F HN 0.310 nan 8.300 nan 0.000 0.477 114 L N 2.003 123.188 121.223 -0.065 0.000 2.317 114 L HA 0.879 5.219 4.340 0.000 0.000 0.281 114 L C -0.820 176.061 176.870 0.019 0.000 1.024 114 L CA -0.476 54.313 54.840 -0.085 0.000 0.810 114 L CB 1.251 43.236 42.059 -0.124 0.000 1.240 114 L HN 0.669 nan 8.230 nan 0.000 0.427 115 A N 4.473 127.306 122.820 0.021 0.000 2.331 115 A HA 0.826 5.146 4.320 0.000 0.000 0.320 115 A C -0.814 176.799 177.584 0.048 0.000 1.138 115 A CA -0.513 51.542 52.037 0.030 0.000 0.790 115 A CB 0.799 19.807 19.000 0.014 0.000 1.206 115 A HN 0.797 nan 8.150 nan 0.000 0.470 116 E N 0.596 120.824 120.200 0.046 0.000 2.410 116 E HA 0.437 4.787 4.350 0.000 0.000 0.269 116 E C -0.834 175.793 176.600 0.045 0.000 0.937 116 E CA -1.237 55.195 56.400 0.053 0.000 0.793 116 E CB 1.321 31.050 29.700 0.048 0.000 1.314 116 E HN 0.733 nan 8.360 nan 0.000 0.447 117 N N 0.542 119.269 118.700 0.045 0.000 2.725 117 N HA -0.209 4.531 4.740 0.000 0.000 0.251 117 N C -0.815 174.719 175.510 0.039 0.000 1.031 117 N CA -0.125 52.946 53.050 0.034 0.000 0.720 117 N CB -1.351 37.151 38.487 0.024 0.000 0.930 117 N HN 0.332 nan 8.380 nan 0.000 0.543 118 L N 0.476 121.735 121.223 0.060 0.000 2.485 118 L HA 0.071 4.411 4.340 0.000 0.000 0.275 118 L C 0.929 177.833 176.870 0.057 0.000 1.207 118 L CA 0.642 55.526 54.840 0.074 0.000 0.855 118 L CB 0.323 42.466 42.059 0.140 0.000 1.114 118 L HN 0.262 nan 8.230 nan 0.000 0.485 119 K N 2.047 122.477 120.400 0.051 0.000 2.501 119 K HA 0.418 4.738 4.320 0.000 0.000 0.252 119 K C -1.151 175.475 176.600 0.043 0.000 0.934 119 K CA -0.885 55.425 56.287 0.039 0.000 0.797 119 K CB 2.126 34.640 32.500 0.023 0.000 1.270 119 K HN 0.395 nan 8.250 nan 0.000 0.431 120 E N 2.438 122.664 120.200 0.043 0.000 2.180 120 E HA 0.052 4.402 4.350 0.000 0.000 0.283 120 E C 0.561 177.177 176.600 0.027 0.000 1.061 120 E CA -0.471 55.955 56.400 0.044 0.000 0.861 120 E CB 0.954 30.684 29.700 0.049 0.000 1.056 120 E HN 0.577 nan 8.360 nan 0.000 0.407 121 V N 0.775 120.702 119.914 0.022 0.000 3.621 121 V HA 0.304 4.424 4.120 0.000 0.000 0.263 121 V C 0.312 176.413 176.094 0.011 0.000 1.272 121 V CA 0.145 62.452 62.300 0.012 0.000 1.080 121 V CB -0.052 31.774 31.823 0.005 0.000 0.816 121 V HN 0.455 nan 8.190 nan 0.000 0.451 122 E N 0.106 120.315 120.200 0.015 0.000 2.433 122 E HA 0.856 5.207 4.350 0.000 0.000 0.273 122 E C -0.665 175.947 176.600 0.020 0.000 0.950 122 E CA -0.430 55.978 56.400 0.013 0.000 0.796 122 E CB 2.403 32.108 29.700 0.008 0.000 1.330 122 E HN 0.392 nan 8.360 nan 0.000 0.455 130 A N 1.544 124.372 122.820 0.015 0.000 2.132 130 A HA 0.372 4.692 4.320 0.000 0.000 0.213 130 A C 1.204 178.799 177.584 0.018 0.000 1.154 130 A CA 0.313 52.359 52.037 0.016 0.000 0.753 130 A CB -0.089 18.921 19.000 0.017 0.000 0.826 130 A HN 0.193 nan 8.150 nan 0.000 0.469 131 I N 0.519 121.098 120.570 0.015 0.000 2.362 131 I HA 0.208 4.379 4.170 0.000 0.000 0.289 131 I C -0.149 175.975 176.117 0.013 0.000 0.994 131 I CA -0.369 60.940 61.300 0.015 0.000 1.158 131 I CB 1.692 39.698 38.000 0.011 0.000 1.315 131 I HN 0.222 nan 8.210 nan 0.000 0.451 132 E N 6.091 126.300 120.200 0.016 0.000 2.194 132 E HA 0.287 4.637 4.350 0.000 0.000 0.284 132 E C -1.122 175.483 176.600 0.008 0.000 1.035 132 E CA -0.586 55.825 56.400 0.018 0.000 0.836 132 E CB 1.504 31.218 29.700 0.023 0.000 1.070 132 E HN 0.334 nan 8.360 nan 0.000 0.401 133 V N 5.414 125.328 119.914 0.000 0.000 2.455 133 V HA 0.100 4.220 4.120 0.000 0.000 0.273 133 V C -0.124 175.963 176.094 -0.012 0.000 1.045 133 V CA -0.313 61.957 62.300 -0.049 0.000 0.976 133 V CB 1.298 33.088 31.823 -0.055 0.000 0.993 133 V HN 0.470 nan 8.190 nan 0.000 0.475 134 V N 5.473 125.372 119.914 -0.025 0.000 2.289 134 V HA 0.301 4.421 4.120 0.000 0.000 0.272 134 V C -0.559 175.620 176.094 0.141 0.000 1.026 134 V CA -0.829 61.523 62.300 0.086 0.000 0.807 134 V CB 0.760 32.654 31.823 0.118 0.000 1.044 134 V HN 0.886 nan 8.190 nan 0.000 0.443 135 W N 5.497 126.874 121.300 0.129 0.000 2.356 135 W HA 0.633 5.293 4.660 -0.000 0.000 0.311 135 W C 0.168 176.780 176.519 0.155 0.000 1.328 135 W CA -0.044 57.371 57.345 0.116 0.000 1.251 135 W CB 0.872 30.366 29.460 0.056 0.000 1.280 135 W HN 0.395 nan 8.180 nan 0.000 0.524 136 M N 3.640 123.534 119.600 0.490 0.000 2.413 136 M HA 0.387 4.867 4.480 0.000 0.000 0.287 136 M C -0.606 175.891 176.300 0.329 0.000 1.186 136 M CA -0.817 54.701 55.300 0.363 0.000 0.927 136 M CB 1.587 34.365 32.600 0.298 0.000 1.715 136 M HN 0.388 nan 8.290 nan 0.000 0.478 137 R N 4.083 124.688 120.500 0.175 0.000 2.522 137 R HA 0.117 4.457 4.340 0.000 0.000 0.284 137 R C -1.993 174.356 176.300 0.082 0.000 1.032 137 R CA -1.088 55.049 56.100 0.062 0.000 1.049 137 R CB 0.051 30.374 30.300 0.038 0.000 0.956 137 R HN 0.396 nan 8.270 nan 0.000 0.422 138 P HA -0.192 nan 4.420 nan 0.000 0.217 138 P C 0.341 177.756 177.300 0.192 0.000 1.148 138 P CA 1.261 64.383 63.100 0.036 0.000 0.828 138 P CB 0.307 31.720 31.700 -0.479 0.000 0.783 139 E N -0.649 119.626 120.200 0.124 0.000 2.110 139 E HA -0.182 4.169 4.350 0.000 0.000 0.193 139 E C 1.970 178.678 176.600 0.180 0.000 0.988 139 E CA 0.994 57.544 56.400 0.249 0.000 0.804 139 E CB -0.567 29.252 29.700 0.198 0.000 0.745 139 E HN 0.270 nan 8.360 nan 0.000 0.458 140 E N 0.068 120.342 120.200 0.125 0.000 2.107 140 E HA -0.030 4.320 4.350 0.000 0.000 0.191 140 E C 2.019 178.660 176.600 0.067 0.000 0.982 140 E CA 0.970 57.422 56.400 0.086 0.000 0.809 140 E CB -0.255 29.485 29.700 0.067 0.000 0.756 140 E HN 0.266 nan 8.360 nan 0.000 0.459 141 A N 1.212 124.080 122.820 0.081 0.000 1.902 141 A HA -0.147 4.173 4.320 0.000 0.000 0.217 141 A C 2.238 179.907 177.584 0.142 0.000 1.181 141 A CA 1.173 53.212 52.037 0.002 0.000 0.623 141 A CB -0.568 18.381 19.000 -0.085 0.000 0.818 141 A HN 0.242 nan 8.150 nan 0.000 0.443 142 L N 0.654 122.046 121.223 0.282 0.000 2.017 142 L HA -0.183 4.157 4.340 0.000 0.000 0.208 142 L C 2.495 179.482 176.870 0.195 0.000 1.073 142 L CA 2.836 57.866 54.840 0.316 0.000 0.745 142 L CB -0.714 41.498 42.059 0.255 0.000 0.894 142 L HN 0.689 nan 8.230 nan 0.000 0.432 143 E N -0.825 119.451 120.200 0.126 0.000 2.077 143 E HA -0.253 4.097 4.350 0.000 0.000 0.193 143 E C 2.230 178.846 176.600 0.028 0.000 0.989 143 E CA 1.132 57.574 56.400 0.071 0.000 0.800 143 E CB -0.376 29.360 29.700 0.059 0.000 0.746 143 E HN 0.478 nan 8.360 nan 0.000 0.452 144 R N -0.213 120.291 120.500 0.007 0.000 2.081 144 R HA -0.148 4.192 4.340 0.000 0.000 0.235 144 R C 2.669 178.920 176.300 -0.082 0.000 1.131 144 R CA 1.606 57.677 56.100 -0.049 0.000 0.960 144 R CB -0.671 29.580 30.300 -0.082 0.000 0.856 144 R HN 0.470 nan 8.270 nan 0.000 0.436 145 H N 1.211 120.168 119.070 -0.188 0.000 2.326 145 H HA -0.092 4.464 4.556 0.000 0.000 0.301 145 H C 1.708 176.980 175.328 -0.093 0.000 1.081 145 H CA 1.603 57.506 56.048 -0.241 0.000 1.334 145 H CB 0.263 29.808 29.762 -0.362 0.000 1.385 145 H HN 0.261 nan 8.280 nan 0.000 0.504 146 Q N 0.213 119.980 119.800 -0.054 0.000 2.234 146 Q HA -0.109 4.232 4.340 0.000 0.000 0.206 146 Q C 2.198 178.128 176.000 -0.116 0.000 0.980 146 Q CA 1.043 56.800 55.803 -0.077 0.000 0.869 146 Q CB 0.056 28.807 28.738 0.023 0.000 0.912 146 Q HN 0.415 nan 8.270 nan 0.000 0.436 147 R N -0.826 119.613 120.500 -0.102 0.000 2.313 147 R HA 0.047 4.387 4.340 0.000 0.000 0.199 147 R C 0.935 177.165 176.300 -0.117 0.000 0.958 147 R CA 0.529 56.577 56.100 -0.087 0.000 1.047 147 R CB 0.335 30.600 30.300 -0.058 0.000 0.955 147 R HN 0.358 nan 8.270 nan 0.000 0.481 148 G N 1.339 110.026 108.800 -0.189 0.000 2.143 148 G HA2 -0.306 3.654 3.960 0.000 0.000 0.248 148 G HA3 -0.306 3.654 3.960 0.000 0.000 0.248 148 G C 0.505 175.320 174.900 -0.142 0.000 0.991 148 G CA 0.548 45.534 45.100 -0.189 0.000 0.689 148 G HN 0.464 nan 8.290 nan 0.000 0.522 149 E N -1.355 118.764 120.200 -0.134 0.000 2.250 149 E HA 0.347 4.697 4.350 0.000 0.000 0.192 149 E C 0.882 177.413 176.600 -0.116 0.000 0.986 149 E CA 0.872 57.210 56.400 -0.103 0.000 0.849 149 E CB 0.879 30.529 29.700 -0.085 0.000 0.797 149 E HN 0.485 nan 8.360 nan 0.000 0.482 150 V N 1.204 121.024 119.914 -0.156 0.000 2.925 150 V HA 0.208 4.329 4.120 0.000 0.000 0.311 150 V C -1.454 174.540 176.094 -0.166 0.000 1.104 150 V CA -0.780 61.411 62.300 -0.180 0.000 0.954 150 V CB 2.261 33.928 31.823 -0.260 0.000 1.022 150 V HN -0.075 nan 8.190 nan 0.000 0.427 151 E N 3.474 123.594 120.200 -0.133 0.000 2.227 151 E HA 0.498 4.848 4.350 0.000 0.000 0.268 151 E C -1.325 175.176 176.600 -0.165 0.000 0.990 151 E CA -0.215 56.161 56.400 -0.039 0.000 0.856 151 E CB 2.045 31.755 29.700 0.017 0.000 1.159 151 E HN 0.579 nan 8.360 nan 0.000 0.401 152 F N 0.359 120.307 119.950 -0.003 0.000 2.492 152 F HA 0.243 4.770 4.527 0.000 0.000 0.327 152 F C 0.975 176.766 175.800 -0.015 0.000 1.079 152 F CA -0.752 57.198 58.000 -0.084 0.000 0.967 152 F CB 1.712 40.565 39.000 -0.245 0.000 1.169 152 F HN 0.318 nan 8.300 nan 0.000 0.472 153 S N 1.299 117.158 115.700 0.266 0.000 2.722 153 S HA 0.616 5.086 4.470 0.000 0.000 0.292 153 S C 0.722 175.396 174.600 0.123 0.000 1.135 153 S CA -0.300 58.000 58.200 0.168 0.000 1.003 153 S CB 1.587 64.881 63.200 0.156 0.000 1.067 153 S HN 0.791 nan 8.310 nan 0.000 0.546 154 A N 1.216 124.093 122.820 0.095 0.000 1.940 154 A HA -0.054 4.266 4.320 0.000 0.000 0.219 154 A C 2.360 179.951 177.584 0.012 0.000 1.176 154 A CA 2.257 54.305 52.037 0.018 0.000 0.631 154 A CB -2.012 17.020 19.000 0.053 0.000 0.814 154 A HN 1.165 nan 8.150 nan 0.000 0.446 155 T N -2.640 111.989 114.554 0.125 0.000 2.746 155 T HA 0.005 4.355 4.350 0.000 0.000 0.267 155 T C 1.920 176.681 174.700 0.103 0.000 1.039 155 T CA 1.647 63.833 62.100 0.143 0.000 1.142 155 T CB -0.982 67.987 68.868 0.169 0.000 0.866 155 T HN 0.414 nan 8.240 nan 0.000 0.444 156 G N 1.446 110.330 108.800 0.140 0.000 2.418 156 G HA2 -0.068 3.892 3.960 0.000 0.000 0.217 156 G HA3 -0.068 3.892 3.960 0.000 0.000 0.217 156 G C 1.473 176.293 174.900 -0.134 0.000 1.158 156 G CA 0.920 46.151 45.100 0.219 0.000 0.771 156 G HN 0.475 nan 8.290 nan 0.000 0.545 157 L N 0.774 121.734 121.223 -0.438 0.000 2.056 157 L HA 0.045 4.386 4.340 0.000 0.000 0.207 157 L C 2.891 179.582 176.870 -0.298 0.000 1.078 157 L CA 1.323 55.730 54.840 -0.720 0.000 0.749 157 L CB -0.539 41.182 42.059 -0.563 0.000 0.901 157 L HN 0.071 nan 8.230 nan 0.000 0.433 158 V N 0.169 119.988 119.914 -0.158 0.000 2.332 158 V HA -0.238 3.882 4.120 0.000 0.000 0.248 158 V C 2.594 178.753 176.094 0.108 0.000 1.055 158 V CA 1.845 64.118 62.300 -0.046 0.000 1.038 158 V CB -1.506 30.289 31.823 -0.047 0.000 0.651 158 V HN 0.649 nan 8.190 nan 0.000 0.450 159 G N -0.507 108.352 108.800 0.098 0.000 2.418 159 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 159 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 159 G C 1.676 176.713 174.900 0.228 0.000 1.158 159 G CA 1.204 46.397 45.100 0.154 0.000 0.771 159 G HN 0.382 nan 8.290 nan 0.000 0.545 160 V N 0.997 121.014 119.914 0.171 0.000 2.295 160 V HA -0.132 3.988 4.120 0.000 0.000 0.246 160 V C 2.932 179.240 176.094 0.357 0.000 1.049 160 V CA 1.577 64.032 62.300 0.259 0.000 1.024 160 V CB -0.464 31.409 31.823 0.083 0.000 0.648 160 V HN 0.344 nan 8.190 nan 0.000 0.447 161 L N -1.428 119.899 121.223 0.173 0.000 2.056 161 L HA -0.200 4.140 4.340 0.000 0.000 0.207 161 L C 2.503 179.469 176.870 0.160 0.000 1.078 161 L CA 1.953 56.871 54.840 0.130 0.000 0.749 161 L CB -0.763 41.296 42.059 -0.001 0.000 0.901 161 L HN 0.389 nan 8.230 nan 0.000 0.433 162 Y N 0.049 120.443 120.300 0.157 0.000 2.128 162 Y HA -0.383 4.167 4.550 0.000 0.000 0.284 162 Y C 2.728 178.753 175.900 0.208 0.000 1.154 162 Y CA 1.837 60.087 58.100 0.249 0.000 1.149 162 Y CB -0.587 38.074 38.460 0.335 0.000 0.976 162 Y HN 0.172 nan 8.280 nan 0.000 0.505 163 Y N 0.020 120.391 120.300 0.119 0.000 2.097 163 Y HA -0.333 4.217 4.550 0.000 0.000 0.282 163 Y C 2.644 178.452 175.900 -0.153 0.000 1.152 163 Y CA 2.445 60.534 58.100 -0.019 0.000 1.136 163 Y CB -1.009 37.445 38.460 -0.010 0.000 0.975 163 Y HN 0.226 nan 8.280 nan 0.000 0.498 164 H N -0.423 118.578 119.070 -0.115 0.000 2.457 164 H HA -0.097 4.459 4.556 0.000 0.000 0.297 164 H C 2.188 177.274 175.328 -0.403 0.000 1.092 164 H CA 1.265 57.165 56.048 -0.247 0.000 1.309 164 H CB -0.247 29.499 29.762 -0.026 0.000 1.382 164 H HN 0.569 nan 8.280 nan 0.000 0.535 165 A N -0.083 122.483 122.820 -0.423 0.000 1.911 165 A HA 0.040 4.361 4.320 0.000 0.000 0.212 165 A C 1.478 178.447 177.584 -1.025 0.000 1.189 165 A CA 0.683 52.225 52.037 -0.826 0.000 0.639 165 A CB -0.186 18.088 19.000 -1.211 0.000 0.839 165 A HN 0.265 nan 8.150 nan 0.000 0.449 166 F N -1.822 117.865 119.950 -0.440 0.000 2.817 166 F HA 0.364 4.891 4.527 0.000 0.000 0.333 166 F C 1.022 176.615 175.800 -0.346 0.000 1.085 166 F CA -0.077 57.681 58.000 -0.403 0.000 1.170 166 F CB 0.576 39.274 39.000 -0.502 0.000 1.066 166 F HN -0.035 nan 8.300 nan 0.000 0.564 167 L N -0.101 120.950 121.223 -0.287 0.000 2.728 167 L HA 0.307 4.648 4.340 0.000 0.000 0.238 167 L C 0.747 177.427 176.870 -0.316 0.000 1.143 167 L CA 0.038 54.756 54.840 -0.203 0.000 0.937 167 L CB 0.023 42.072 42.059 -0.018 0.000 1.225 167 L HN -0.056 nan 8.230 nan 0.000 0.507 168 R N 0.566 120.799 120.500 -0.445 0.000 2.560 168 R HA 0.553 4.894 4.340 0.000 0.000 0.270 168 R C 0.491 176.707 176.300 -0.140 0.000 1.074 168 R CA 0.451 56.346 56.100 -0.342 0.000 1.140 168 R CB 0.896 30.968 30.300 -0.380 0.000 1.073 168 R HN 0.147 nan 8.270 nan 0.000 0.527 169 G N 0.000 108.757 108.800 -0.072 0.000 5.446 169 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 169 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 169 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 169 G HN 0.000 nan 8.290 nan 0.000 0.925