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 2dc4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEIEVKFRVN FEDIKRKIEG LGAKFFGIEE QEDVYFELPS PKLLRVRKIN DATA SEQUENCE NTGKSYITYK EILDKRNEEF YELEFEVQDP EGAIELFKRL GFKVQGVVKK DATA SEQUENCE RRWIYKLNNV TFELNRVEKA GDFLDIEVIT SNPEEGKKII WDVARRLGLK DATA SEQUENCE EEDVEPKLYI ELIN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.364 55.300 0.107 0.000 0.988 1 M CB 0.000 32.653 32.600 0.088 0.000 1.302 2 E N 4.605 124.870 120.200 0.109 0.000 2.259 2 E HA 0.438 4.783 4.350 -0.009 0.000 0.281 2 E C -0.755 175.938 176.600 0.155 0.000 1.037 2 E CA -0.149 56.318 56.400 0.112 0.000 0.854 2 E CB 1.075 30.852 29.700 0.128 0.000 1.051 2 E HN 0.445 nan 8.360 nan 0.000 0.409 3 I N 2.873 123.501 120.570 0.097 0.000 2.418 3 I HA 0.274 4.439 4.170 -0.009 0.000 0.287 3 I C 0.238 176.397 176.117 0.069 0.000 1.008 3 I CA -0.571 60.777 61.300 0.080 0.000 1.104 3 I CB 1.305 39.329 38.000 0.039 0.000 1.264 3 I HN 0.576 nan 8.210 nan 0.000 0.438 4 E N 5.573 125.831 120.200 0.096 0.000 2.388 4 E HA 0.683 5.028 4.350 -0.009 0.000 0.280 4 E C -2.072 174.545 176.600 0.028 0.000 1.019 4 E CA -0.803 55.629 56.400 0.054 0.000 0.806 4 E CB 2.370 32.108 29.700 0.063 0.000 1.246 4 E HN 0.135 nan 8.360 nan 0.000 0.443 5 V N 1.525 121.414 119.914 -0.040 0.000 2.656 5 V HA 0.467 4.582 4.120 -0.009 0.000 0.307 5 V C -0.408 175.570 176.094 -0.194 0.000 1.051 5 V CA -0.844 61.350 62.300 -0.176 0.000 0.893 5 V CB 1.762 33.383 31.823 -0.337 0.000 0.999 5 V HN 0.662 nan 8.190 nan 0.000 0.426 6 K N 3.163 123.389 120.400 -0.290 0.000 2.138 6 K HA 0.711 5.026 4.320 -0.009 0.000 0.263 6 K C -1.813 174.596 176.600 -0.318 0.000 0.965 6 K CA -0.390 55.817 56.287 -0.134 0.000 0.868 6 K CB 1.160 33.588 32.500 -0.121 0.000 1.083 6 K HN 0.483 nan 8.250 nan 0.000 0.443 7 F N 1.745 121.786 119.950 0.151 0.000 2.563 7 F HA 0.459 4.981 4.527 -0.009 0.000 0.316 7 F C 0.265 176.184 175.800 0.197 0.000 1.076 7 F CA -0.938 57.148 58.000 0.143 0.000 0.921 7 F CB 1.737 40.773 39.000 0.059 0.000 1.209 7 F HN 0.290 nan 8.300 nan 0.000 0.462 8 R N 1.904 122.575 120.500 0.284 0.000 2.265 8 R HA 0.673 5.008 4.340 -0.009 0.000 0.314 8 R C -0.816 175.495 176.300 0.018 0.000 1.053 8 R CA -0.498 55.604 56.100 0.003 0.000 0.931 8 R CB 1.265 31.549 30.300 -0.028 0.000 1.024 8 R HN 0.590 nan 8.270 nan 0.000 0.457 9 V N -0.439 119.432 119.914 -0.072 0.000 3.182 9 V HA 0.458 4.572 4.120 -0.009 0.000 0.308 9 V C -0.847 175.214 176.094 -0.055 0.000 1.240 9 V CA -1.237 61.045 62.300 -0.030 0.000 1.063 9 V CB 2.263 34.087 31.823 0.002 0.000 1.076 9 V HN 0.726 nan 8.190 nan 0.000 0.446 10 N N 0.766 119.439 118.700 -0.046 0.000 2.439 10 N HA 0.212 4.946 4.740 -0.009 0.000 0.249 10 N C 0.398 175.889 175.510 -0.032 0.000 1.003 10 N CA -0.378 52.654 53.050 -0.030 0.000 0.942 10 N CB 1.164 39.626 38.487 -0.042 0.000 1.115 10 N HN 0.876 nan 8.380 nan 0.000 0.505 11 F N 4.569 124.442 119.950 -0.130 0.000 2.043 11 F HA -0.275 4.246 4.527 -0.009 0.000 0.297 11 F C 1.629 177.309 175.800 -0.199 0.000 1.118 11 F CA 2.006 59.904 58.000 -0.172 0.000 1.202 11 F CB 0.170 39.050 39.000 -0.200 0.000 0.965 11 F HN 0.569 nan 8.300 nan 0.000 0.482 12 E N 0.512 120.640 120.200 -0.121 0.000 2.051 12 E HA -0.198 4.147 4.350 -0.009 0.000 0.192 12 E C 1.966 178.403 176.600 -0.272 0.000 0.991 12 E CA 1.670 57.940 56.400 -0.217 0.000 0.799 12 E CB -0.562 29.111 29.700 -0.045 0.000 0.748 12 E HN 0.492 nan 8.360 nan 0.000 0.449 13 D N 0.066 120.350 120.400 -0.194 0.000 2.084 13 D HA -0.140 4.494 4.640 -0.009 0.000 0.194 13 D C 2.004 178.162 176.300 -0.238 0.000 0.990 13 D CA 0.788 54.680 54.000 -0.179 0.000 0.826 13 D CB -0.290 40.436 40.800 -0.122 0.000 0.971 13 D HN 0.117 nan 8.370 nan 0.000 0.453 14 I N 1.072 121.481 120.570 -0.268 0.000 2.394 14 I HA -0.182 3.982 4.170 -0.009 0.000 0.251 14 I C 2.150 178.019 176.117 -0.415 0.000 1.136 14 I CA 1.097 62.220 61.300 -0.296 0.000 1.425 14 I CB -0.103 37.757 38.000 -0.234 0.000 1.079 14 I HN -0.136 nan 8.210 nan 0.000 0.425 15 K N 0.283 120.352 120.400 -0.552 0.000 2.057 15 K HA -0.238 4.077 4.320 -0.009 0.000 0.207 15 K C 2.465 178.776 176.600 -0.482 0.000 1.049 15 K CA 1.401 57.308 56.287 -0.634 0.000 0.931 15 K CB -0.217 31.759 32.500 -0.874 0.000 0.714 15 K HN 0.213 nan 8.250 nan 0.000 0.440 16 R N 0.563 120.839 120.500 -0.374 0.000 2.083 16 R HA -0.129 4.205 4.340 -0.009 0.000 0.237 16 R C 2.090 178.229 176.300 -0.269 0.000 1.137 16 R CA 1.514 57.451 56.100 -0.271 0.000 0.951 16 R CB 0.008 30.183 30.300 -0.207 0.000 0.851 16 R HN 0.024 nan 8.270 nan 0.000 0.434 17 K N 0.640 120.872 120.400 -0.280 0.000 2.057 17 K HA -0.118 4.197 4.320 -0.009 0.000 0.207 17 K C 2.111 178.507 176.600 -0.342 0.000 1.049 17 K CA 1.361 57.491 56.287 -0.261 0.000 0.931 17 K CB -0.337 32.022 32.500 -0.235 0.000 0.714 17 K HN 0.308 nan 8.250 nan 0.000 0.440 18 I N 1.067 121.345 120.570 -0.487 0.000 2.179 18 I HA -0.277 3.888 4.170 -0.009 0.000 0.242 18 I C 2.057 177.820 176.117 -0.590 0.000 1.088 18 I CA 1.395 62.270 61.300 -0.708 0.000 1.357 18 I CB -0.213 37.184 38.000 -1.004 0.000 1.051 18 I HN 0.235 nan 8.210 nan 0.000 0.409 19 E N 0.551 120.452 120.200 -0.499 0.000 2.204 19 E HA -0.134 4.211 4.350 -0.009 0.000 0.194 19 E C 2.280 178.768 176.600 -0.187 0.000 0.989 19 E CA 0.963 57.191 56.400 -0.287 0.000 0.824 19 E CB -0.269 29.309 29.700 -0.202 0.000 0.756 19 E HN 0.596 nan 8.360 nan 0.000 0.477 20 G N 1.174 109.852 108.800 -0.203 0.000 2.432 20 G HA2 -0.222 3.732 3.960 -0.009 0.000 0.219 20 G HA3 -0.222 3.732 3.960 -0.009 0.000 0.219 20 G C 1.448 176.277 174.900 -0.118 0.000 1.135 20 G CA 0.214 45.230 45.100 -0.140 0.000 0.767 20 G HN 0.131 nan 8.290 nan 0.000 0.550 21 L N 0.695 121.824 121.223 -0.158 0.000 2.478 21 L HA 0.289 4.624 4.340 -0.009 0.000 0.223 21 L C 2.009 178.841 176.870 -0.062 0.000 1.140 21 L CA 1.223 55.994 54.840 -0.114 0.000 0.842 21 L CB -0.335 41.619 42.059 -0.175 0.000 0.953 21 L HN 0.440 nan 8.230 nan 0.000 0.452 22 G N -1.510 107.252 108.800 -0.064 0.000 2.132 22 G HA2 -0.200 3.755 3.960 -0.009 0.000 0.234 22 G HA3 -0.200 3.755 3.960 -0.009 0.000 0.234 22 G C 0.542 175.464 174.900 0.036 0.000 0.989 22 G CA 0.211 45.309 45.100 -0.003 0.000 0.676 22 G HN 0.802 nan 8.290 nan 0.000 0.522 23 A N -0.125 122.692 122.820 -0.005 0.000 2.445 23 A HA 0.561 4.876 4.320 -0.009 0.000 0.242 23 A C 0.718 178.454 177.584 0.254 0.000 1.075 23 A CA 0.759 52.860 52.037 0.108 0.000 0.777 23 A CB 0.397 19.354 19.000 -0.072 0.000 1.013 23 A HN 0.598 nan 8.150 nan 0.000 0.493 24 K N 2.063 122.643 120.400 0.301 0.000 2.276 24 K HA 0.279 4.593 4.320 -0.009 0.000 0.285 24 K C -0.931 175.895 176.600 0.376 0.000 1.062 24 K CA -0.359 56.108 56.287 0.300 0.000 0.918 24 K CB 0.287 32.910 32.500 0.205 0.000 1.055 24 K HN 0.542 nan 8.250 nan 0.000 0.477 25 F N 5.808 125.871 119.950 0.190 0.000 2.506 25 F HA 0.061 4.584 4.527 -0.007 0.000 0.371 25 F C 0.252 176.039 175.800 -0.022 0.000 1.078 25 F CA -0.360 57.583 58.000 -0.095 0.000 1.195 25 F CB 0.324 39.266 39.000 -0.097 0.000 1.099 25 F HN 0.660 nan 8.300 nan 0.000 0.548 26 F N 4.375 123.822 119.950 -0.839 0.000 2.343 26 F HA 0.545 5.066 4.527 -0.010 0.000 0.286 26 F C 0.902 176.126 175.800 -0.960 0.000 1.057 26 F CA 1.148 58.759 58.000 -0.650 0.000 1.365 26 F CB 0.073 38.862 39.000 -0.352 0.000 1.114 26 F HN 0.612 nan 8.300 nan 0.000 0.545 27 G N 0.399 108.368 108.800 -1.384 0.000 2.320 27 G HA2 0.303 4.258 3.960 -0.009 0.000 0.297 27 G HA3 0.303 4.258 3.960 -0.009 0.000 0.297 27 G C -1.969 172.633 174.900 -0.496 0.000 1.344 27 G CA -0.801 43.661 45.100 -1.063 0.000 0.851 27 G HN 0.111 nan 8.290 nan 0.000 0.567 28 I N 0.561 120.961 120.570 -0.283 0.000 2.441 28 I HA 0.449 4.614 4.170 -0.009 0.000 0.295 28 I C -0.345 175.637 176.117 -0.225 0.000 0.994 28 I CA -0.588 60.509 61.300 -0.338 0.000 1.144 28 I CB 2.088 39.760 38.000 -0.547 0.000 1.314 28 I HN 0.408 nan 8.210 nan 0.000 0.445 29 E N 5.515 125.612 120.200 -0.172 0.000 2.191 29 E HA 0.312 4.657 4.350 -0.009 0.000 0.263 29 E C -1.214 175.330 176.600 -0.093 0.000 0.881 29 E CA -0.651 55.694 56.400 -0.091 0.000 0.757 29 E CB 2.021 31.706 29.700 -0.025 0.000 1.147 29 E HN 0.491 nan 8.360 nan 0.000 0.414 30 E N 3.172 123.325 120.200 -0.079 0.000 2.044 30 E HA 0.108 4.453 4.350 -0.009 0.000 0.282 30 E C -0.694 175.889 176.600 -0.029 0.000 1.031 30 E CA -0.183 56.181 56.400 -0.060 0.000 0.824 30 E CB 0.891 30.555 29.700 -0.059 0.000 1.076 30 E HN 0.309 nan 8.360 nan 0.000 0.395 31 Q N 2.217 122.003 119.800 -0.022 0.000 2.266 31 Q HA 0.394 4.728 4.340 -0.009 0.000 0.261 31 Q C -0.566 175.429 176.000 -0.008 0.000 0.985 31 Q CA -0.605 55.191 55.803 -0.010 0.000 0.873 31 Q CB 2.362 31.091 28.738 -0.014 0.000 1.306 31 Q HN 0.387 nan 8.270 nan 0.000 0.447 32 E N 1.962 122.162 120.200 0.000 0.000 2.255 32 E HA 0.188 4.533 4.350 -0.009 0.000 0.256 32 E C -1.499 175.103 176.600 0.004 0.000 0.887 32 E CA -0.522 55.880 56.400 0.004 0.000 0.782 32 E CB 1.006 30.708 29.700 0.004 0.000 1.214 32 E HN 0.445 nan 8.360 nan 0.000 0.417 33 D N 3.263 123.673 120.400 0.018 0.000 2.308 33 D HA 0.256 4.891 4.640 -0.009 0.000 0.242 33 D C -0.707 175.599 176.300 0.010 0.000 1.059 33 D CA -0.414 53.577 54.000 -0.015 0.000 0.830 33 D CB 2.107 42.915 40.800 0.013 0.000 1.161 33 D HN 0.107 nan 8.370 nan 0.000 0.494 34 V N 3.574 123.440 119.914 -0.080 0.000 2.328 34 V HA 0.203 4.317 4.120 -0.009 0.000 0.278 34 V C -0.557 175.382 176.094 -0.258 0.000 1.021 34 V CA -0.649 61.582 62.300 -0.116 0.000 0.838 34 V CB 0.051 31.803 31.823 -0.119 0.000 0.999 34 V HN 0.373 nan 8.190 nan 0.000 0.447 35 Y N 4.330 124.457 120.300 -0.287 0.000 2.320 35 Y HA 0.597 5.142 4.550 -0.007 0.000 0.324 35 Y C -0.140 175.478 175.900 -0.469 0.000 1.190 35 Y CA -0.484 57.461 58.100 -0.258 0.000 1.215 35 Y CB 1.235 39.606 38.460 -0.148 0.000 1.221 35 Y HN 0.488 nan 8.280 nan 0.000 0.486 36 F N 0.822 120.781 119.950 0.015 0.000 2.507 36 F HA 0.257 4.779 4.527 -0.008 0.000 0.325 36 F C 0.171 175.984 175.800 0.021 0.000 1.116 36 F CA -1.270 56.724 58.000 -0.010 0.000 0.930 36 F CB 1.433 40.314 39.000 -0.198 0.000 1.146 36 F HN 0.414 nan 8.300 nan 0.000 0.447 37 E N 4.514 124.861 120.200 0.246 0.000 2.351 37 E HA 0.287 4.631 4.350 -0.009 0.000 0.266 37 E C -1.171 175.565 176.600 0.226 0.000 1.031 37 E CA 0.106 56.619 56.400 0.189 0.000 0.911 37 E CB 0.514 30.309 29.700 0.158 0.000 0.986 37 E HN 0.572 nan 8.360 nan 0.000 0.446 38 L N 5.460 126.773 121.223 0.150 0.000 2.309 38 L HA 0.563 4.898 4.340 -0.009 0.000 0.261 38 L C -2.023 174.917 176.870 0.115 0.000 1.021 38 L CA -2.289 52.646 54.840 0.158 0.000 0.823 38 L CB 1.906 44.022 42.059 0.095 0.000 1.366 38 L HN 0.581 nan 8.230 nan 0.000 0.423 39 P HA 0.055 nan 4.420 nan 0.000 0.275 39 P C -0.458 176.878 177.300 0.060 0.000 1.228 39 P CA -0.216 62.934 63.100 0.083 0.000 0.786 39 P CB 1.313 33.065 31.700 0.088 0.000 0.927 40 S N 2.315 118.040 115.700 0.041 0.000 2.558 40 S HA 0.134 4.599 4.470 -0.009 0.000 0.288 40 S C -1.555 173.062 174.600 0.028 0.000 1.318 40 S CA -0.787 57.428 58.200 0.026 0.000 1.056 40 S CB -0.621 62.589 63.200 0.016 0.000 0.853 40 S HN 0.389 nan 8.310 nan 0.000 0.505 41 P HA 0.370 nan 4.420 nan 0.000 0.239 41 P C -1.110 176.186 177.300 -0.007 0.000 1.880 41 P CA -0.430 62.673 63.100 0.007 0.000 1.088 41 P CB 0.000 31.699 31.700 -0.003 0.000 1.721 42 K N 0.725 121.113 120.400 -0.019 0.000 2.098 42 K HA 0.670 4.984 4.320 -0.009 0.000 0.258 42 K C -0.140 176.389 176.600 -0.118 0.000 0.973 42 K CA -0.758 55.458 56.287 -0.118 0.000 0.898 42 K CB 1.683 34.141 32.500 -0.070 0.000 1.057 42 K HN 0.111 nan 8.250 nan 0.000 0.447 43 L N 2.363 123.442 121.223 -0.241 0.000 2.388 43 L HA 0.600 4.935 4.340 -0.009 0.000 0.264 43 L C -1.457 175.289 176.870 -0.207 0.000 0.998 43 L CA -1.242 53.529 54.840 -0.115 0.000 0.817 43 L CB 1.730 43.778 42.059 -0.018 0.000 1.338 43 L HN 0.398 nan 8.230 nan 0.000 0.414 44 L N 3.276 124.425 121.223 -0.123 0.000 2.464 44 L HA 0.719 5.054 4.340 -0.009 0.000 0.266 44 L C -0.987 175.720 176.870 -0.272 0.000 0.965 44 L CA -0.094 54.610 54.840 -0.226 0.000 0.833 44 L CB 1.780 43.630 42.059 -0.348 0.000 1.296 44 L HN 0.760 nan 8.230 nan 0.000 0.405 45 R N 3.255 123.540 120.500 -0.358 0.000 2.710 45 R HA 0.869 5.204 4.340 -0.009 0.000 0.270 45 R C -2.034 174.144 176.300 -0.203 0.000 1.021 45 R CA -1.026 54.816 56.100 -0.429 0.000 0.889 45 R CB 1.854 31.533 30.300 -1.035 0.000 1.243 45 R HN 0.279 nan 8.270 nan 0.000 0.464 46 V N 1.808 121.675 119.914 -0.078 0.000 2.409 46 V HA 0.498 4.613 4.120 -0.009 0.000 0.291 46 V C -0.306 175.769 176.094 -0.031 0.000 1.020 46 V CA -0.706 61.609 62.300 0.025 0.000 0.848 46 V CB 1.405 33.339 31.823 0.185 0.000 0.990 46 V HN 0.715 nan 8.190 nan 0.000 0.430 47 R N 4.566 125.058 120.500 -0.013 0.000 2.460 47 R HA 0.615 4.950 4.340 -0.009 0.000 0.303 47 R C -0.818 175.515 176.300 0.054 0.000 0.968 47 R CA -0.692 55.415 56.100 0.011 0.000 0.889 47 R CB 1.300 31.611 30.300 0.019 0.000 1.123 47 R HN 0.623 nan 8.270 nan 0.000 0.455 48 K N 5.167 125.588 120.400 0.035 0.000 2.345 48 K HA 0.388 4.703 4.320 -0.009 0.000 0.255 48 K C -0.695 175.925 176.600 0.034 0.000 0.934 48 K CA -0.625 55.679 56.287 0.027 0.000 0.801 48 K CB 2.055 34.561 32.500 0.010 0.000 1.137 48 K HN 0.541 nan 8.250 nan 0.000 0.424 49 I N 3.352 123.949 120.570 0.044 0.000 2.347 49 I HA 0.101 4.266 4.170 -0.009 0.000 0.283 49 I C 0.701 176.824 176.117 0.008 0.000 1.058 49 I CA -0.383 60.938 61.300 0.036 0.000 1.202 49 I CB 0.578 38.623 38.000 0.075 0.000 1.386 49 I HN 0.654 nan 8.210 nan 0.000 0.475 50 N N 3.715 122.413 118.700 -0.004 0.000 2.205 50 N HA -0.213 4.521 4.740 -0.009 0.000 0.186 50 N C 1.536 177.034 175.510 -0.020 0.000 1.015 50 N CA 1.218 54.261 53.050 -0.012 0.000 0.862 50 N CB -0.041 38.438 38.487 -0.014 0.000 0.986 50 N HN 0.659 nan 8.380 nan 0.000 0.429 51 N N 0.029 118.713 118.700 -0.027 0.000 2.353 51 N HA -0.043 4.692 4.740 -0.009 0.000 0.185 51 N C 1.029 176.519 175.510 -0.033 0.000 1.098 51 N CA 1.102 54.131 53.050 -0.036 0.000 0.872 51 N CB -0.031 38.422 38.487 -0.056 0.000 0.970 51 N HN 0.254 nan 8.380 nan 0.000 0.467 52 T N -5.352 109.190 114.554 -0.020 0.000 2.975 52 T HA 0.365 4.710 4.350 -0.009 0.000 0.257 52 T C 1.293 175.986 174.700 -0.011 0.000 1.003 52 T CA 0.519 62.611 62.100 -0.014 0.000 0.932 52 T CB -0.051 68.820 68.868 0.006 0.000 1.087 52 T HN 0.249 nan 8.240 nan 0.000 0.512 53 G N 1.869 110.661 108.800 -0.013 0.000 2.143 53 G HA2 -0.203 3.751 3.960 -0.009 0.000 0.248 53 G HA3 -0.203 3.751 3.960 -0.009 0.000 0.248 53 G C -0.085 174.790 174.900 -0.040 0.000 0.991 53 G CA 0.079 45.165 45.100 -0.024 0.000 0.689 53 G HN 0.601 nan 8.290 nan 0.000 0.522 54 K N 0.589 120.972 120.400 -0.028 0.000 2.123 54 K HA 0.729 5.044 4.320 -0.009 0.000 0.259 54 K C 0.245 176.761 176.600 -0.140 0.000 0.960 54 K CA 0.154 56.383 56.287 -0.096 0.000 0.872 54 K CB 1.807 34.322 32.500 0.024 0.000 1.079 54 K HN 0.686 nan 8.250 nan 0.000 0.440 55 S N 1.038 116.511 115.700 -0.378 0.000 2.546 55 S HA 0.738 5.203 4.470 -0.009 0.000 0.274 55 S C -1.273 172.961 174.600 -0.610 0.000 1.121 55 S CA -0.868 57.162 58.200 -0.283 0.000 0.887 55 S CB 0.885 63.998 63.200 -0.146 0.000 1.094 55 S HN 0.458 nan 8.310 nan 0.000 0.474 56 Y N 0.030 120.282 120.300 -0.080 0.000 2.615 56 Y HA 0.644 5.189 4.550 -0.008 0.000 0.341 56 Y C -0.420 175.349 175.900 -0.218 0.000 1.089 56 Y CA -1.202 56.807 58.100 -0.151 0.000 1.049 56 Y CB 1.515 39.885 38.460 -0.149 0.000 1.296 56 Y HN 0.674 nan 8.280 nan 0.000 0.470 57 I N 1.567 121.983 120.570 -0.257 0.000 2.404 57 I HA 0.494 4.659 4.170 -0.009 0.000 0.293 57 I C -0.861 175.040 176.117 -0.359 0.000 0.992 57 I CA -0.346 60.758 61.300 -0.326 0.000 1.149 57 I CB 1.882 39.571 38.000 -0.519 0.000 1.315 57 I HN 0.599 nan 8.210 nan 0.000 0.446 58 T N 5.175 119.596 114.554 -0.222 0.000 2.881 58 T HA 0.382 4.727 4.350 -0.009 0.000 0.290 58 T C -1.332 173.304 174.700 -0.106 0.000 1.000 58 T CA -0.538 61.457 62.100 -0.174 0.000 0.978 58 T CB 1.390 70.140 68.868 -0.196 0.000 0.997 58 T HN 0.361 nan 8.240 nan 0.000 0.443 59 Y N 2.413 122.617 120.300 -0.161 0.000 2.409 59 Y HA 0.686 5.231 4.550 -0.008 0.000 0.343 59 Y C -0.729 175.128 175.900 -0.071 0.000 0.973 59 Y CA -0.821 57.215 58.100 -0.106 0.000 1.064 59 Y CB 1.155 39.592 38.460 -0.037 0.000 1.207 59 Y HN 0.474 nan 8.280 nan 0.000 0.452 60 K N 4.254 124.300 120.400 -0.590 0.000 2.477 60 K HA 0.340 4.655 4.320 -0.009 0.000 0.255 60 K C -1.714 174.620 176.600 -0.445 0.000 0.952 60 K CA -1.102 54.975 56.287 -0.351 0.000 0.826 60 K CB 2.694 35.087 32.500 -0.178 0.000 1.331 60 K HN 0.714 nan 8.250 nan 0.000 0.437 61 E N 3.093 123.265 120.200 -0.048 0.000 2.244 61 E HA 0.212 4.557 4.350 -0.009 0.000 0.260 61 E C -0.688 175.987 176.600 0.126 0.000 0.884 61 E CA -0.722 55.696 56.400 0.030 0.000 0.777 61 E CB 0.818 30.628 29.700 0.183 0.000 1.197 61 E HN 0.342 nan 8.360 nan 0.000 0.416 62 I N 6.144 126.757 120.570 0.072 0.000 2.533 62 I HA -0.002 4.163 4.170 -0.009 0.000 0.284 62 I C 0.966 177.026 176.117 -0.094 0.000 1.109 62 I CA 0.380 61.647 61.300 -0.054 0.000 1.412 62 I CB 0.328 38.289 38.000 -0.066 0.000 1.396 62 I HN 0.829 nan 8.210 nan 0.000 0.543 63 L N 4.091 125.207 121.223 -0.177 0.000 2.590 63 L HA 0.135 4.470 4.340 -0.009 0.000 0.227 63 L C 0.562 177.357 176.870 -0.125 0.000 1.099 63 L CA 0.128 54.906 54.840 -0.105 0.000 0.872 63 L CB -0.144 41.879 42.059 -0.061 0.000 1.088 63 L HN 0.675 nan 8.230 nan 0.000 0.479 64 D N -1.812 118.473 120.400 -0.192 0.000 2.714 64 D HA 0.194 4.829 4.640 -0.009 0.000 0.278 64 D C 0.178 176.395 176.300 -0.138 0.000 1.102 64 D CA -0.543 53.368 54.000 -0.148 0.000 1.108 64 D CB 1.345 42.050 40.800 -0.158 0.000 1.444 64 D HN -0.339 nan 8.370 nan 0.000 0.568 65 K N -0.505 119.835 120.400 -0.100 0.000 2.374 65 K HA 0.197 4.512 4.320 -0.009 0.000 0.196 65 K C 1.111 177.663 176.600 -0.081 0.000 1.023 65 K CA 0.078 56.317 56.287 -0.080 0.000 1.103 65 K CB 0.537 33.005 32.500 -0.054 0.000 0.848 65 K HN 0.381 nan 8.250 nan 0.000 0.528 66 R N 0.827 121.268 120.500 -0.098 0.000 2.432 66 R HA 0.146 4.481 4.340 -0.009 0.000 0.260 66 R C -0.343 175.890 176.300 -0.112 0.000 0.935 66 R CA -0.217 55.835 56.100 -0.081 0.000 1.080 66 R CB 0.121 30.390 30.300 -0.052 0.000 1.155 66 R HN 0.018 nan 8.270 nan 0.000 0.531 67 N N 1.861 120.450 118.700 -0.185 0.000 2.727 67 N HA -0.191 4.544 4.740 -0.009 0.000 0.249 67 N C -0.325 175.019 175.510 -0.276 0.000 1.048 67 N CA 1.162 54.061 53.050 -0.252 0.000 0.714 67 N CB -0.919 37.552 38.487 -0.026 0.000 0.959 67 N HN 0.570 nan 8.380 nan 0.000 0.544 68 E N -0.450 119.529 120.200 -0.368 0.000 2.539 68 E HA 0.123 4.468 4.350 -0.009 0.000 0.215 68 E C -0.419 176.025 176.600 -0.261 0.000 0.965 68 E CA 0.083 56.378 56.400 -0.175 0.000 1.019 68 E CB 0.629 30.292 29.700 -0.062 0.000 1.059 68 E HN 0.395 nan 8.360 nan 0.000 0.496 69 E N 0.585 120.428 120.200 -0.595 0.000 2.199 69 E HA 0.462 4.807 4.350 -0.009 0.000 0.265 69 E C -1.248 174.959 176.600 -0.655 0.000 0.882 69 E CA -0.424 55.744 56.400 -0.386 0.000 0.759 69 E CB 1.539 31.115 29.700 -0.207 0.000 1.148 69 E HN -0.099 nan 8.360 nan 0.000 0.412 70 F N 1.263 121.216 119.950 0.006 0.000 2.601 70 F HA 0.307 4.829 4.527 -0.009 0.000 0.309 70 F C -0.876 174.960 175.800 0.060 0.000 1.089 70 F CA -1.180 56.828 58.000 0.012 0.000 0.940 70 F CB 1.280 40.257 39.000 -0.039 0.000 1.273 70 F HN 0.397 nan 8.300 nan 0.000 0.450 71 Y N 2.314 122.728 120.300 0.190 0.000 2.328 71 Y HA 0.496 5.040 4.550 -0.010 0.000 0.337 71 Y C -0.651 175.339 175.900 0.151 0.000 1.008 71 Y CA -0.844 57.342 58.100 0.143 0.000 1.129 71 Y CB 1.030 39.572 38.460 0.136 0.000 1.185 71 Y HN 0.689 nan 8.280 nan 0.000 0.476 72 E N 6.289 126.101 120.200 -0.647 0.000 2.222 72 E HA 0.490 4.835 4.350 -0.009 0.000 0.267 72 E C -2.292 173.973 176.600 -0.557 0.000 0.884 72 E CA -1.115 55.011 56.400 -0.458 0.000 0.764 72 E CB 1.532 31.085 29.700 -0.245 0.000 1.169 72 E HN 0.687 nan 8.360 nan 0.000 0.413 73 L N 4.148 125.233 121.223 -0.229 0.000 2.372 73 L HA 0.490 4.825 4.340 -0.009 0.000 0.273 73 L C -1.379 175.510 176.870 0.033 0.000 0.989 73 L CA -0.143 54.673 54.840 -0.040 0.000 0.841 73 L CB 1.474 43.620 42.059 0.146 0.000 1.225 73 L HN 0.672 nan 8.230 nan 0.000 0.414 74 E N 4.821 125.046 120.200 0.041 0.000 2.292 74 E HA 0.652 4.997 4.350 -0.009 0.000 0.272 74 E C -1.942 174.764 176.600 0.177 0.000 0.881 74 E CA -0.666 55.732 56.400 -0.003 0.000 0.754 74 E CB 1.685 31.321 29.700 -0.106 0.000 1.201 74 E HN 0.456 nan 8.360 nan 0.000 0.425 75 F N 0.519 120.558 119.950 0.149 0.000 2.631 75 F HA 0.479 5.003 4.527 -0.004 0.000 0.308 75 F C -0.693 175.235 175.800 0.214 0.000 1.097 75 F CA -1.176 56.925 58.000 0.168 0.000 0.952 75 F CB 1.041 40.090 39.000 0.081 0.000 1.307 75 F HN 0.344 nan 8.300 nan 0.000 0.450 76 E N 1.900 122.291 120.200 0.319 0.000 2.354 76 E HA 0.526 4.870 4.350 -0.009 0.000 0.269 76 E C -1.045 175.573 176.600 0.029 0.000 1.036 76 E CA -0.660 55.674 56.400 -0.109 0.000 0.876 76 E CB 1.469 31.064 29.700 -0.175 0.000 1.009 76 E HN 0.751 nan 8.360 nan 0.000 0.416 77 V N 1.448 121.289 119.914 -0.122 0.000 2.962 77 V HA 0.302 4.417 4.120 -0.009 0.000 0.313 77 V C 0.187 176.232 176.094 -0.082 0.000 1.099 77 V CA -0.841 61.449 62.300 -0.015 0.000 0.971 77 V CB 1.982 33.811 31.823 0.011 0.000 1.028 77 V HN 0.668 nan 8.190 nan 0.000 0.430 78 Q N 0.876 120.651 119.800 -0.042 0.000 2.392 78 Q HA 0.222 4.557 4.340 -0.009 0.000 0.203 78 Q C -0.215 175.759 176.000 -0.044 0.000 0.917 78 Q CA 0.689 56.461 55.803 -0.052 0.000 0.939 78 Q CB 0.307 29.025 28.738 -0.034 0.000 1.063 78 Q HN 0.979 nan 8.270 nan 0.000 0.516 79 D N 0.349 120.728 120.400 -0.035 0.000 2.346 79 D HA 0.150 4.784 4.640 -0.009 0.000 0.255 79 D C -1.942 174.347 176.300 -0.020 0.000 1.276 79 D CA -1.828 52.156 54.000 -0.026 0.000 0.941 79 D CB 1.538 42.325 40.800 -0.022 0.000 1.199 79 D HN -0.171 nan 8.370 nan 0.000 0.537 80 P HA -0.098 nan 4.420 nan 0.000 0.219 80 P C 0.817 178.136 177.300 0.032 0.000 1.150 80 P CA 0.832 63.936 63.100 0.007 0.000 0.814 80 P CB 0.814 32.515 31.700 0.001 0.000 0.787 81 E N 0.396 120.608 120.200 0.021 0.000 2.077 81 E HA -0.080 4.265 4.350 -0.009 0.000 0.193 81 E C 2.409 179.026 176.600 0.028 0.000 0.989 81 E CA 1.678 58.097 56.400 0.033 0.000 0.800 81 E CB -1.462 28.250 29.700 0.020 0.000 0.746 81 E HN 0.288 nan 8.360 nan 0.000 0.452 82 G N 0.527 109.328 108.800 0.001 0.000 2.422 82 G HA2 -0.221 3.734 3.960 -0.009 0.000 0.218 82 G HA3 -0.221 3.734 3.960 -0.009 0.000 0.218 82 G C 1.671 176.536 174.900 -0.060 0.000 1.146 82 G CA 0.920 46.006 45.100 -0.024 0.000 0.769 82 G HN 0.391 nan 8.290 nan 0.000 0.547 83 A N 0.713 123.502 122.820 -0.050 0.000 1.902 83 A HA 0.061 4.376 4.320 -0.009 0.000 0.217 83 A C 2.390 179.939 177.584 -0.059 0.000 1.181 83 A CA 1.232 53.199 52.037 -0.117 0.000 0.623 83 A CB -0.333 18.665 19.000 -0.004 0.000 0.818 83 A HN 0.375 nan 8.150 nan 0.000 0.443 84 I N -0.757 119.896 120.570 0.139 0.000 2.252 84 I HA -0.236 3.929 4.170 -0.009 0.000 0.245 84 I C 2.583 178.840 176.117 0.234 0.000 1.102 84 I CA 1.676 63.185 61.300 0.349 0.000 1.385 84 I CB -0.278 37.908 38.000 0.310 0.000 1.064 84 I HN 0.516 nan 8.210 nan 0.000 0.414 85 E N 1.069 121.327 120.200 0.096 0.000 2.077 85 E HA -0.277 4.068 4.350 -0.009 0.000 0.193 85 E C 2.258 178.850 176.600 -0.013 0.000 0.989 85 E CA 1.287 57.723 56.400 0.059 0.000 0.800 85 E CB -0.030 29.684 29.700 0.023 0.000 0.746 85 E HN 0.309 nan 8.360 nan 0.000 0.452 86 L N 0.381 121.519 121.223 -0.141 0.000 1.990 86 L HA -0.193 4.142 4.340 -0.009 0.000 0.213 86 L C 2.089 178.802 176.870 -0.261 0.000 1.072 86 L CA 1.867 56.548 54.840 -0.265 0.000 0.755 86 L CB -0.727 41.046 42.059 -0.478 0.000 0.889 86 L HN 0.186 nan 8.230 nan 0.000 0.432 87 F N -0.272 119.569 119.950 -0.181 0.000 2.171 87 F HA -0.185 4.337 4.527 -0.008 0.000 0.300 87 F C 2.394 178.146 175.800 -0.081 0.000 1.090 87 F CA 1.253 59.069 58.000 -0.306 0.000 1.293 87 F CB -0.330 37.933 39.000 -1.229 0.000 1.013 87 F HN 0.047 nan 8.300 nan 0.000 0.486 88 K N 0.223 120.718 120.400 0.158 0.000 2.057 88 K HA -0.127 4.188 4.320 -0.009 0.000 0.207 88 K C 2.027 178.707 176.600 0.134 0.000 1.049 88 K CA 1.167 57.601 56.287 0.246 0.000 0.931 88 K CB -0.210 32.445 32.500 0.258 0.000 0.714 88 K HN 0.213 nan 8.250 nan 0.000 0.440 89 R N 0.604 121.149 120.500 0.074 0.000 2.189 89 R HA 0.004 4.339 4.340 -0.009 0.000 0.223 89 R C 1.926 178.238 176.300 0.019 0.000 1.092 89 R CA 0.655 56.775 56.100 0.034 0.000 0.989 89 R CB -0.091 30.213 30.300 0.006 0.000 0.876 89 R HN 0.180 nan 8.270 nan 0.000 0.457 90 L N -0.610 120.641 121.223 0.048 0.000 2.599 90 L HA 0.111 4.445 4.340 -0.009 0.000 0.230 90 L C 1.155 177.931 176.870 -0.157 0.000 1.141 90 L CA 0.581 55.430 54.840 0.015 0.000 0.877 90 L CB 0.206 42.381 42.059 0.194 0.000 1.009 90 L HN 0.473 nan 8.230 nan 0.000 0.447 91 G N -0.816 107.924 108.800 -0.099 0.000 2.179 91 G HA2 -0.253 3.702 3.960 -0.009 0.000 0.220 91 G HA3 -0.253 3.702 3.960 -0.009 0.000 0.220 91 G C 0.071 174.859 174.900 -0.187 0.000 0.990 91 G CA -0.627 44.370 45.100 -0.172 0.000 0.646 91 G HN 0.114 nan 8.290 nan 0.000 0.517 92 F N 1.916 121.933 119.950 0.112 0.000 2.399 92 F HA 0.587 5.108 4.527 -0.009 0.000 0.342 92 F C 0.977 176.965 175.800 0.313 0.000 1.106 92 F CA -0.340 57.765 58.000 0.175 0.000 1.196 92 F CB 0.931 39.983 39.000 0.086 0.000 1.163 92 F HN -0.214 nan 8.300 nan 0.000 0.547 93 K N 2.123 122.808 120.400 0.476 0.000 2.138 93 K HA 0.427 4.742 4.320 -0.009 0.000 0.263 93 K C -0.787 175.991 176.600 0.297 0.000 0.965 93 K CA -0.797 55.691 56.287 0.336 0.000 0.868 93 K CB 2.046 34.658 32.500 0.188 0.000 1.083 93 K HN 0.300 nan 8.250 nan 0.000 0.443 94 V N 3.234 123.212 119.914 0.106 0.000 2.529 94 V HA -0.054 4.060 4.120 -0.009 0.000 0.292 94 V C 1.877 177.923 176.094 -0.081 0.000 1.028 94 V CA 0.380 62.561 62.300 -0.198 0.000 1.074 94 V CB 0.819 32.520 31.823 -0.204 0.000 0.958 94 V HN 0.794 nan 8.190 nan 0.000 0.481 95 Q N 3.436 123.178 119.800 -0.095 0.000 2.250 95 Q HA 0.297 4.631 4.340 -0.009 0.000 0.200 95 Q C 0.805 176.773 176.000 -0.053 0.000 0.941 95 Q CA 0.993 56.778 55.803 -0.030 0.000 0.872 95 Q CB 0.567 29.311 28.738 0.010 0.000 0.965 95 Q HN 1.004 nan 8.270 nan 0.000 0.480 96 G N -1.122 107.640 108.800 -0.063 0.000 2.313 96 G HA2 0.320 4.275 3.960 -0.009 0.000 0.296 96 G HA3 0.320 4.275 3.960 -0.009 0.000 0.296 96 G C -1.977 172.918 174.900 -0.009 0.000 1.356 96 G CA -0.536 44.533 45.100 -0.051 0.000 0.833 96 G HN -0.017 nan 8.290 nan 0.000 0.552 97 V N 0.128 120.041 119.914 -0.002 0.000 2.483 97 V HA 0.602 4.717 4.120 -0.009 0.000 0.297 97 V C -0.181 175.934 176.094 0.035 0.000 1.027 97 V CA -0.725 61.596 62.300 0.034 0.000 0.855 97 V CB 1.492 33.317 31.823 0.003 0.000 0.995 97 V HN 0.743 nan 8.190 nan 0.000 0.424 98 V N 5.457 125.425 119.914 0.089 0.000 2.370 98 V HA 0.490 4.605 4.120 -0.009 0.000 0.283 98 V C -0.018 176.089 176.094 0.022 0.000 1.023 98 V CA -0.722 61.605 62.300 0.045 0.000 0.857 98 V CB 1.567 33.441 31.823 0.085 0.000 0.985 98 V HN 0.817 nan 8.190 nan 0.000 0.443 99 K N 5.598 125.992 120.400 -0.010 0.000 2.292 99 K HA 0.739 5.054 4.320 -0.009 0.000 0.257 99 K C -0.766 175.814 176.600 -0.034 0.000 0.940 99 K CA -0.866 55.412 56.287 -0.015 0.000 0.811 99 K CB 2.291 34.787 32.500 -0.005 0.000 1.120 99 K HN 0.822 nan 8.250 nan 0.000 0.428 100 K N 1.189 121.567 120.400 -0.036 0.000 2.579 100 K HA 0.427 4.742 4.320 -0.009 0.000 0.284 100 K C -1.364 175.236 176.600 0.001 0.000 0.990 100 K CA -1.155 55.114 56.287 -0.031 0.000 0.880 100 K CB 2.052 34.487 32.500 -0.109 0.000 1.488 100 K HN 0.376 nan 8.250 nan 0.000 0.425 101 R N 1.551 122.087 120.500 0.060 0.000 2.310 101 R HA 0.285 4.620 4.340 -0.009 0.000 0.324 101 R C -1.062 175.356 176.300 0.197 0.000 0.955 101 R CA -0.730 55.405 56.100 0.058 0.000 0.830 101 R CB 1.471 31.823 30.300 0.088 0.000 1.154 101 R HN 0.713 nan 8.270 nan 0.000 0.458 102 R N 4.944 125.500 120.500 0.093 0.000 2.387 102 R HA 0.240 4.575 4.340 -0.009 0.000 0.314 102 R C -1.172 175.264 176.300 0.227 0.000 0.958 102 R CA -0.451 55.796 56.100 0.245 0.000 0.846 102 R CB 1.006 31.388 30.300 0.136 0.000 1.147 102 R HN 0.567 nan 8.270 nan 0.000 0.447 103 W N 6.954 128.419 121.300 0.275 0.000 2.316 103 W HA 0.353 5.008 4.660 -0.007 0.000 0.308 103 W C -0.428 176.246 176.519 0.260 0.000 1.106 103 W CA -0.633 56.908 57.345 0.328 0.000 1.262 103 W CB 1.003 30.765 29.460 0.503 0.000 1.233 103 W HN 0.413 nan 8.180 nan 0.000 0.447 104 I N 4.526 125.221 120.570 0.208 0.000 2.377 104 I HA 0.319 4.484 4.170 -0.009 0.000 0.293 104 I C -0.808 175.313 176.117 0.006 0.000 0.987 104 I CA -0.767 60.628 61.300 0.158 0.000 1.185 104 I CB 1.020 39.069 38.000 0.082 0.000 1.341 104 I HN 0.221 nan 8.210 nan 0.000 0.455 105 Y N 5.016 125.509 120.300 0.321 0.000 2.545 105 Y HA 0.551 5.096 4.550 -0.008 0.000 0.348 105 Y C -0.246 175.863 175.900 0.348 0.000 1.002 105 Y CA -0.998 57.303 58.100 0.335 0.000 1.039 105 Y CB 2.037 40.672 38.460 0.290 0.000 1.271 105 Y HN 0.309 nan 8.280 nan 0.000 0.467 106 K N 2.510 123.170 120.400 0.435 0.000 2.422 106 K HA 0.650 4.965 4.320 -0.009 0.000 0.251 106 K C -1.956 174.828 176.600 0.307 0.000 0.933 106 K CA -1.038 55.424 56.287 0.293 0.000 0.798 106 K CB 3.057 35.638 32.500 0.134 0.000 1.238 106 K HN 0.518 nan 8.250 nan 0.000 0.428 107 L N 3.939 125.315 121.223 0.255 0.000 2.568 107 L HA 0.273 4.608 4.340 -0.009 0.000 0.262 107 L C -0.195 176.741 176.870 0.109 0.000 0.980 107 L CA 0.169 55.141 54.840 0.221 0.000 0.882 107 L CB 0.445 42.724 42.059 0.367 0.000 1.198 107 L HN 0.734 nan 8.230 nan 0.000 0.425 108 N N 2.277 121.024 118.700 0.078 0.000 1.222 108 N HA -0.319 4.416 4.740 -0.009 0.000 0.134 108 N C 0.413 175.932 175.510 0.015 0.000 0.787 108 N CA 1.799 54.875 53.050 0.042 0.000 0.929 108 N CB -0.689 37.821 38.487 0.039 0.000 1.170 108 N HN 0.878 nan 8.380 nan 0.000 0.541 109 N N 1.816 120.514 118.700 -0.005 0.000 2.314 109 N HA 0.145 4.880 4.740 -0.009 0.000 0.200 109 N C -0.309 175.161 175.510 -0.067 0.000 1.135 109 N CA 0.220 53.253 53.050 -0.028 0.000 0.835 109 N CB 0.194 38.669 38.487 -0.019 0.000 0.989 109 N HN 0.273 nan 8.380 nan 0.000 0.478 110 V N 0.608 120.465 119.914 -0.094 0.000 2.513 110 V HA 0.418 4.532 4.120 -0.009 0.000 0.299 110 V C -0.094 175.840 176.094 -0.266 0.000 1.035 110 V CA -0.468 61.697 62.300 -0.225 0.000 0.889 110 V CB 1.788 33.412 31.823 -0.332 0.000 0.988 110 V HN 0.118 nan 8.190 nan 0.000 0.440 111 T N 4.900 119.267 114.554 -0.313 0.000 2.824 111 T HA 0.647 4.992 4.350 -0.009 0.000 0.282 111 T C -0.847 173.691 174.700 -0.270 0.000 0.993 111 T CA -0.133 61.855 62.100 -0.187 0.000 0.967 111 T CB 0.835 69.640 68.868 -0.106 0.000 0.960 111 T HN 0.281 nan 8.240 nan 0.000 0.441 112 F N 1.954 121.975 119.950 0.119 0.000 2.427 112 F HA 0.415 4.937 4.527 -0.009 0.000 0.346 112 F C 0.898 176.831 175.800 0.221 0.000 1.120 112 F CA -0.869 57.224 58.000 0.156 0.000 1.033 112 F CB 1.279 40.379 39.000 0.167 0.000 1.126 112 F HN 0.447 nan 8.300 nan 0.000 0.462 113 E N 4.011 124.424 120.200 0.354 0.000 2.207 113 E HA 0.284 4.629 4.350 -0.009 0.000 0.250 113 E C -1.343 175.489 176.600 0.387 0.000 0.890 113 E CA -0.883 55.716 56.400 0.331 0.000 0.749 113 E CB 2.010 31.840 29.700 0.217 0.000 1.193 113 E HN 0.339 nan 8.360 nan 0.000 0.423 114 L N 4.268 125.775 121.223 0.473 0.000 2.261 114 L HA 0.292 4.627 4.340 -0.009 0.000 0.289 114 L C -0.919 176.272 176.870 0.535 0.000 1.059 114 L CA -0.334 54.780 54.840 0.457 0.000 0.816 114 L CB 0.193 42.492 42.059 0.400 0.000 1.191 114 L HN 0.339 nan 8.230 nan 0.000 0.431 115 N N 5.628 124.590 118.700 0.437 0.000 2.400 115 N HA 0.414 5.149 4.740 -0.009 0.000 0.288 115 N C -0.780 174.914 175.510 0.306 0.000 1.024 115 N CA -0.486 52.772 53.050 0.347 0.000 0.894 115 N CB 1.840 40.427 38.487 0.166 0.000 1.173 115 N HN 0.465 nan 8.380 nan 0.000 0.487 116 R N 1.392 122.030 120.500 0.230 0.000 2.278 116 R HA 0.347 4.682 4.340 -0.009 0.000 0.322 116 R C -0.662 175.686 176.300 0.081 0.000 1.058 116 R CA -0.589 55.568 56.100 0.097 0.000 0.991 116 R CB 0.880 31.152 30.300 -0.045 0.000 1.140 116 R HN 0.238 nan 8.270 nan 0.000 0.518 117 V N 3.265 123.242 119.914 0.105 0.000 2.364 117 V HA 0.093 4.208 4.120 -0.009 0.000 0.272 117 V C 0.691 176.820 176.094 0.059 0.000 1.036 117 V CA -0.620 61.702 62.300 0.035 0.000 0.880 117 V CB 1.147 32.974 31.823 0.006 0.000 0.991 117 V HN 0.625 nan 8.190 nan 0.000 0.460 118 E N 4.245 124.457 120.200 0.020 0.000 2.465 118 E HA 0.055 4.399 4.350 -0.009 0.000 0.260 118 E C 0.347 176.968 176.600 0.035 0.000 0.980 118 E CA 0.119 56.532 56.400 0.023 0.000 0.927 118 E CB 0.152 29.857 29.700 0.008 0.000 0.934 118 E HN 0.578 nan 8.360 nan 0.000 0.459 119 K N 0.341 120.765 120.400 0.041 0.000 3.209 119 K HA -0.315 4.000 4.320 -0.009 0.000 0.289 119 K C 0.179 176.826 176.600 0.079 0.000 1.191 119 K CA 0.668 56.982 56.287 0.045 0.000 0.851 119 K CB -1.280 31.236 32.500 0.027 0.000 1.242 119 K HN 0.589 nan 8.250 nan 0.000 0.480 120 A N -0.769 122.129 122.820 0.130 0.000 1.704 120 A HA 0.611 4.926 4.320 -0.009 0.000 0.211 120 A C 0.801 178.584 177.584 0.332 0.000 1.792 120 A CA 1.236 53.417 52.037 0.241 0.000 1.264 120 A CB 0.982 20.142 19.000 0.267 0.000 1.235 120 A HN 0.906 nan 8.150 nan 0.000 0.440 121 G N -0.507 108.463 108.800 0.282 0.000 2.298 121 G HA2 0.264 4.219 3.960 -0.009 0.000 0.309 121 G HA3 0.264 4.219 3.960 -0.009 0.000 0.309 121 G C -2.293 172.643 174.900 0.059 0.000 1.279 121 G CA -0.167 44.987 45.100 0.089 0.000 1.042 121 G HN 0.212 nan 8.290 nan 0.000 0.480 122 D N 0.341 120.604 120.400 -0.228 0.000 2.217 122 D HA 0.712 5.347 4.640 -0.009 0.000 0.243 122 D C -0.776 175.314 176.300 -0.351 0.000 1.054 122 D CA 0.357 54.303 54.000 -0.090 0.000 0.838 122 D CB 1.388 42.196 40.800 0.013 0.000 1.162 122 D HN 0.228 nan 8.370 nan 0.000 0.472 123 F N 0.657 120.741 119.950 0.223 0.000 2.599 123 F HA 0.433 4.955 4.527 -0.008 0.000 0.311 123 F C -0.487 175.482 175.800 0.282 0.000 1.076 123 F CA -1.219 56.941 58.000 0.267 0.000 0.937 123 F CB 1.634 40.856 39.000 0.370 0.000 1.282 123 F HN 0.059 nan 8.300 nan 0.000 0.460 124 L N 2.538 124.040 121.223 0.466 0.000 2.349 124 L HA 0.596 4.931 4.340 -0.009 0.000 0.278 124 L C -1.244 175.871 176.870 0.409 0.000 0.996 124 L CA -0.219 54.851 54.840 0.383 0.000 0.825 124 L CB 1.172 43.388 42.059 0.261 0.000 1.243 124 L HN 0.443 nan 8.230 nan 0.000 0.412 125 D N 6.191 126.793 120.400 0.336 0.000 2.233 125 D HA 0.432 5.067 4.640 -0.009 0.000 0.240 125 D C -0.461 175.943 176.300 0.174 0.000 1.074 125 D CA 0.144 54.286 54.000 0.237 0.000 0.838 125 D CB 2.182 43.090 40.800 0.181 0.000 1.124 125 D HN 0.469 nan 8.370 nan 0.000 0.475 126 I N 2.379 123.022 120.570 0.121 0.000 2.354 126 I HA 0.188 4.353 4.170 -0.009 0.000 0.286 126 I C 0.284 176.349 176.117 -0.086 0.000 1.007 126 I CA -0.504 60.767 61.300 -0.049 0.000 1.167 126 I CB 1.196 39.159 38.000 -0.061 0.000 1.320 126 I HN 0.058 nan 8.210 nan 0.000 0.458 127 E N 5.212 125.328 120.200 -0.139 0.000 2.207 127 E HA 0.669 5.014 4.350 -0.009 0.000 0.270 127 E C -1.246 175.275 176.600 -0.131 0.000 0.927 127 E CA -0.783 55.559 56.400 -0.098 0.000 0.799 127 E CB 3.568 33.224 29.700 -0.072 0.000 1.172 127 E HN 0.273 nan 8.360 nan 0.000 0.404 128 V N 3.144 123.011 119.914 -0.080 0.000 3.007 128 V HA 0.472 4.587 4.120 -0.009 0.000 0.311 128 V C -1.395 174.675 176.094 -0.039 0.000 1.120 128 V CA -0.700 61.557 62.300 -0.073 0.000 0.980 128 V CB 1.820 33.608 31.823 -0.058 0.000 1.033 128 V HN 0.581 nan 8.190 nan 0.000 0.429 129 I N 4.917 125.465 120.570 -0.036 0.000 2.312 129 I HA 0.583 4.748 4.170 -0.009 0.000 0.290 129 I C -0.058 176.056 176.117 -0.006 0.000 1.008 129 I CA 0.038 61.327 61.300 -0.020 0.000 1.226 129 I CB 1.594 39.578 38.000 -0.025 0.000 1.371 129 I HN 0.722 nan 8.210 nan 0.000 0.468 130 T N 2.434 116.992 114.554 0.005 0.000 2.889 130 T HA 0.249 4.594 4.350 -0.009 0.000 0.315 130 T C 0.345 175.057 174.700 0.020 0.000 1.291 130 T CA -0.372 61.735 62.100 0.012 0.000 1.028 130 T CB 1.839 70.715 68.868 0.015 0.000 1.235 130 T HN 0.459 nan 8.240 nan 0.000 0.491 131 S N 2.024 117.736 115.700 0.020 0.000 2.503 131 S HA 0.169 4.633 4.470 -0.009 0.000 0.217 131 S C 0.560 175.174 174.600 0.023 0.000 0.999 131 S CA -0.075 58.139 58.200 0.023 0.000 0.914 131 S CB -0.116 63.096 63.200 0.020 0.000 0.782 131 S HN 0.653 nan 8.310 nan 0.000 0.520 132 N N 1.436 120.149 118.700 0.022 0.000 2.564 132 N HA 0.347 5.082 4.740 -0.009 0.000 0.248 132 N C -2.430 173.095 175.510 0.025 0.000 0.986 132 N CA -2.293 50.770 53.050 0.022 0.000 0.921 132 N CB 1.478 39.978 38.487 0.020 0.000 1.136 132 N HN -0.205 nan 8.380 nan 0.000 0.509 133 P HA -0.187 nan 4.420 nan 0.000 0.218 133 P C 0.841 178.162 177.300 0.035 0.000 1.154 133 P CA 1.260 64.376 63.100 0.027 0.000 0.872 133 P CB 0.444 32.155 31.700 0.018 0.000 0.790 134 E N -0.670 119.549 120.200 0.032 0.000 2.072 134 E HA -0.167 4.178 4.350 -0.009 0.000 0.191 134 E C 1.960 178.591 176.600 0.052 0.000 0.985 134 E CA 1.017 57.441 56.400 0.040 0.000 0.801 134 E CB -0.615 29.102 29.700 0.028 0.000 0.750 134 E HN 0.311 nan 8.360 nan 0.000 0.452 135 E N 0.016 120.241 120.200 0.041 0.000 2.150 135 E HA -0.079 4.266 4.350 -0.009 0.000 0.193 135 E C 2.050 178.680 176.600 0.050 0.000 0.985 135 E CA 0.880 57.306 56.400 0.044 0.000 0.814 135 E CB -0.402 29.317 29.700 0.032 0.000 0.752 135 E HN 0.327 nan 8.360 nan 0.000 0.466 136 G N 1.599 110.425 108.800 0.044 0.000 2.421 136 G HA2 -0.270 3.684 3.960 -0.009 0.000 0.216 136 G HA3 -0.270 3.684 3.960 -0.009 0.000 0.216 136 G C 1.609 176.545 174.900 0.060 0.000 1.171 136 G CA 0.699 45.822 45.100 0.038 0.000 0.775 136 G HN 0.228 nan 8.290 nan 0.000 0.543 137 K N 0.471 120.928 120.400 0.094 0.000 2.147 137 K HA -0.060 4.255 4.320 -0.009 0.000 0.205 137 K C 2.545 179.301 176.600 0.260 0.000 1.049 137 K CA 1.121 57.514 56.287 0.178 0.000 0.936 137 K CB -0.114 32.513 32.500 0.210 0.000 0.722 137 K HN 0.247 nan 8.250 nan 0.000 0.446 138 K N 0.680 121.189 120.400 0.181 0.000 2.097 138 K HA -0.085 4.230 4.320 -0.009 0.000 0.206 138 K C 2.091 178.786 176.600 0.159 0.000 1.049 138 K CA 1.156 57.551 56.287 0.180 0.000 0.933 138 K CB -0.114 32.450 32.500 0.106 0.000 0.717 138 K HN 0.119 nan 8.250 nan 0.000 0.442 139 I N 0.976 121.603 120.570 0.096 0.000 2.252 139 I HA -0.263 3.902 4.170 -0.009 0.000 0.245 139 I C 2.265 178.401 176.117 0.031 0.000 1.102 139 I CA 1.178 62.511 61.300 0.055 0.000 1.385 139 I CB -0.243 37.769 38.000 0.020 0.000 1.064 139 I HN 0.105 nan 8.210 nan 0.000 0.414 140 I N -0.394 120.176 120.570 0.001 0.000 2.163 140 I HA -0.301 3.864 4.170 -0.009 0.000 0.243 140 I C 2.265 178.291 176.117 -0.152 0.000 1.085 140 I CA 1.891 63.125 61.300 -0.110 0.000 1.347 140 I CB -0.342 37.559 38.000 -0.166 0.000 1.044 140 I HN 0.307 nan 8.210 nan 0.000 0.408 141 W N 1.090 122.442 121.300 0.087 0.000 2.402 141 W HA -0.159 4.496 4.660 -0.008 0.000 0.286 141 W C 2.317 178.869 176.519 0.056 0.000 1.221 141 W CA 0.711 58.113 57.345 0.096 0.000 1.257 141 W CB -0.227 29.285 29.460 0.086 0.000 1.120 141 W HN 0.119 nan 8.180 nan 0.000 0.551 142 D N -0.265 120.264 120.400 0.214 0.000 2.144 142 D HA -0.146 4.489 4.640 -0.009 0.000 0.200 142 D C 2.209 178.560 176.300 0.085 0.000 0.978 142 D CA 1.410 55.493 54.000 0.138 0.000 0.833 142 D CB -0.371 40.489 40.800 0.101 0.000 0.961 142 D HN 0.030 nan 8.370 nan 0.000 0.470 143 V N 1.655 121.598 119.914 0.049 0.000 2.358 143 V HA -0.200 3.915 4.120 -0.009 0.000 0.246 143 V C 2.601 178.691 176.094 -0.008 0.000 1.047 143 V CA 1.640 63.966 62.300 0.043 0.000 1.035 143 V CB -0.704 31.142 31.823 0.038 0.000 0.658 143 V HN 0.140 nan 8.190 nan 0.000 0.452 144 A N 0.268 123.027 122.820 -0.102 0.000 1.883 144 A HA -0.267 4.047 4.320 -0.009 0.000 0.217 144 A C 2.353 179.871 177.584 -0.110 0.000 1.186 144 A CA 2.113 53.988 52.037 -0.271 0.000 0.624 144 A CB -0.535 18.159 19.000 -0.510 0.000 0.822 144 A HN 0.515 nan 8.150 nan 0.000 0.444 145 R N -1.225 119.308 120.500 0.055 0.000 2.152 145 R HA -0.065 4.270 4.340 -0.009 0.000 0.232 145 R C 2.403 178.716 176.300 0.021 0.000 1.117 145 R CA 1.369 57.518 56.100 0.081 0.000 0.981 145 R CB -0.240 30.145 30.300 0.143 0.000 0.870 145 R HN 0.572 nan 8.270 nan 0.000 0.451 146 R N 0.754 121.260 120.500 0.010 0.000 2.189 146 R HA -0.019 4.316 4.340 -0.009 0.000 0.223 146 R C 1.376 177.648 176.300 -0.047 0.000 1.092 146 R CA 0.906 57.001 56.100 -0.007 0.000 0.989 146 R CB 0.073 30.377 30.300 0.007 0.000 0.876 146 R HN 0.196 nan 8.270 nan 0.000 0.457 147 L N -0.638 120.539 121.223 -0.077 0.000 2.592 147 L HA 0.263 4.598 4.340 -0.009 0.000 0.227 147 L C 0.986 177.787 176.870 -0.116 0.000 1.127 147 L CA 0.432 55.196 54.840 -0.126 0.000 0.884 147 L CB 0.529 42.482 42.059 -0.176 0.000 1.065 147 L HN 0.516 nan 8.230 nan 0.000 0.457 148 G N 0.606 109.362 108.800 -0.074 0.000 2.136 148 G HA2 -0.265 3.690 3.960 -0.009 0.000 0.242 148 G HA3 -0.265 3.690 3.960 -0.009 0.000 0.242 148 G C 0.113 174.989 174.900 -0.040 0.000 0.989 148 G CA -0.135 44.937 45.100 -0.046 0.000 0.682 148 G HN 0.225 nan 8.290 nan 0.000 0.522 149 L N -0.440 120.734 121.223 -0.082 0.000 2.399 149 L HA 0.679 5.014 4.340 -0.009 0.000 0.266 149 L C 0.791 177.749 176.870 0.146 0.000 1.114 149 L CA -0.507 54.290 54.840 -0.072 0.000 0.804 149 L CB 1.212 42.989 42.059 -0.470 0.000 1.146 149 L HN 0.083 nan 8.230 nan 0.000 0.451 150 K N 0.399 120.967 120.400 0.281 0.000 2.409 150 K HA 0.231 4.546 4.320 -0.009 0.000 0.252 150 K C 0.352 177.275 176.600 0.540 0.000 1.036 150 K CA -0.823 55.684 56.287 0.368 0.000 0.871 150 K CB 1.996 34.610 32.500 0.189 0.000 1.374 150 K HN 0.478 nan 8.250 nan 0.000 0.459 151 E N 1.524 121.936 120.200 0.353 0.000 2.153 151 E HA -0.232 4.113 4.350 -0.009 0.000 0.194 151 E C 1.286 178.028 176.600 0.236 0.000 0.988 151 E CA 1.679 58.255 56.400 0.292 0.000 0.811 151 E CB 0.236 29.917 29.700 -0.031 0.000 0.746 151 E HN 0.602 nan 8.360 nan 0.000 0.466 152 E N -0.062 120.243 120.200 0.175 0.000 2.418 152 E HA -0.169 4.176 4.350 -0.009 0.000 0.197 152 E C 0.979 177.675 176.600 0.159 0.000 1.026 152 E CA 1.016 57.494 56.400 0.129 0.000 0.862 152 E CB 0.094 29.847 29.700 0.089 0.000 0.799 152 E HN 0.209 nan 8.360 nan 0.000 0.518 153 D N 0.924 121.475 120.400 0.252 0.000 2.348 153 D HA 0.022 4.657 4.640 -0.009 0.000 0.211 153 D C 0.286 176.743 176.300 0.260 0.000 0.998 153 D CA 0.183 54.356 54.000 0.288 0.000 0.873 153 D CB 0.440 41.483 40.800 0.405 0.000 0.925 153 D HN 0.052 nan 8.370 nan 0.000 0.524 154 V N 1.560 121.562 119.914 0.146 0.000 2.655 154 V HA -0.015 4.099 4.120 -0.009 0.000 0.300 154 V C 0.486 176.564 176.094 -0.027 0.000 1.044 154 V CA 0.139 62.362 62.300 -0.129 0.000 1.095 154 V CB 1.185 32.948 31.823 -0.099 0.000 0.952 154 V HN -0.013 nan 8.190 nan 0.000 0.485 155 E N 7.817 127.984 120.200 -0.054 0.000 2.186 155 E HA 0.381 4.726 4.350 -0.009 0.000 0.255 155 E C -1.842 174.718 176.600 -0.067 0.000 0.881 155 E CA -2.195 54.220 56.400 0.024 0.000 0.752 155 E CB 1.797 31.611 29.700 0.191 0.000 1.176 155 E HN 0.335 nan 8.360 nan 0.000 0.421 156 P HA -0.042 nan 4.420 nan 0.000 0.227 156 P C -0.376 176.868 177.300 -0.094 0.000 1.161 156 P CA 0.346 63.402 63.100 -0.074 0.000 0.788 156 P CB 0.419 32.090 31.700 -0.048 0.000 0.822 157 K N 0.497 120.837 120.400 -0.101 0.000 2.355 157 K HA 0.199 4.514 4.320 -0.009 0.000 0.270 157 K C 0.624 177.079 176.600 -0.241 0.000 1.003 157 K CA -0.277 55.932 56.287 -0.131 0.000 0.957 157 K CB 0.419 32.859 32.500 -0.100 0.000 0.939 157 K HN 0.074 nan 8.250 nan 0.000 0.482 158 L N 2.371 123.464 121.223 -0.218 0.000 2.453 158 L HA 0.086 4.421 4.340 -0.009 0.000 0.261 158 L C 1.348 178.006 176.870 -0.354 0.000 1.179 158 L CA -0.284 54.373 54.840 -0.305 0.000 0.813 158 L CB 0.109 42.058 42.059 -0.183 0.000 1.110 158 L HN 0.671 nan 8.230 nan 0.000 0.466 159 Y N 0.479 120.620 120.300 -0.266 0.000 2.207 159 Y HA -0.265 4.279 4.550 -0.009 0.000 0.287 159 Y C 2.189 177.900 175.900 -0.316 0.000 1.156 159 Y CA 0.775 58.695 58.100 -0.300 0.000 1.182 159 Y CB 0.007 38.330 38.460 -0.229 0.000 0.979 159 Y HN 0.513 nan 8.280 nan 0.000 0.521 160 I N 0.538 120.917 120.570 -0.319 0.000 2.614 160 I HA -0.212 3.953 4.170 -0.009 0.000 0.258 160 I C 1.651 177.615 176.117 -0.254 0.000 1.189 160 I CA 1.541 62.559 61.300 -0.471 0.000 1.462 160 I CB -0.300 37.122 38.000 -0.963 0.000 1.092 160 I HN 0.188 nan 8.210 nan 0.000 0.442 161 E N -0.478 119.606 120.200 -0.194 0.000 2.250 161 E HA -0.006 4.339 4.350 -0.009 0.000 0.192 161 E C 2.141 178.692 176.600 -0.082 0.000 0.986 161 E CA 0.554 56.880 56.400 -0.123 0.000 0.849 161 E CB 0.002 29.636 29.700 -0.110 0.000 0.797 161 E HN 0.447 nan 8.360 nan 0.000 0.482 162 L N 1.579 122.752 121.223 -0.084 0.000 2.179 162 L HA 0.069 4.404 4.340 -0.009 0.000 0.208 162 L C 1.394 178.275 176.870 0.019 0.000 1.096 162 L CA 0.067 54.892 54.840 -0.024 0.000 0.779 162 L CB -0.339 41.685 42.059 -0.059 0.000 0.922 162 L HN 0.169 nan 8.230 nan 0.000 0.443 163 I N -1.494 119.072 120.570 -0.007 0.000 2.710 163 I HA 0.056 4.221 4.170 -0.009 0.000 0.286 163 I C 0.457 176.576 176.117 0.004 0.000 1.181 163 I CA -0.223 61.081 61.300 0.006 0.000 1.430 163 I CB 0.155 38.143 38.000 -0.020 0.000 1.367 163 I HN 0.039 nan 8.210 nan 0.000 0.577 164 N N 0.000 118.711 118.700 0.019 0.000 1.763 164 N HA 0.000 4.735 4.740 -0.009 0.000 0.220 164 N CA 0.000 53.059 53.050 0.014 0.000 0.885 164 N CB 0.000 38.501 38.487 0.024 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667