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 3guo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD cEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRXAAI DATA SEQUENCE NEVFQMGVTG VAGFTNVLRM LQQKRWDEAA VNLAKSRWYN QcPDRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.787 176.300 -0.854 0.000 1.140 1 M CA 0.000 54.819 55.300 -0.802 0.000 0.988 1 M CB 0.000 31.842 32.600 -1.263 0.000 1.302 2 N N 2.900 121.227 118.700 -0.622 0.000 2.972 2 N HA 0.526 -2.522 4.740 -12.980 0.000 0.262 2 N C -0.050 175.361 175.510 -0.166 0.000 1.478 2 N CA -0.891 52.019 53.050 -0.233 0.000 0.841 2 N CB 0.324 38.800 38.487 -0.019 0.000 1.512 2 N HN 0.474 nan 8.380 nan 0.000 0.548 3 I N -0.428 120.092 120.570 -0.084 0.000 2.264 3 I HA -0.010 -3.628 4.170 -12.980 0.000 0.248 3 I C 1.000 176.946 176.117 -0.284 0.000 1.111 3 I CA 1.389 62.554 61.300 -0.224 0.000 1.382 3 I CB -0.564 37.205 38.000 -0.384 0.000 1.060 3 I HN 0.602 nan 8.210 nan 0.000 0.418 4 F N 0.695 120.616 119.950 -0.048 0.000 2.128 4 F HA -0.087 -3.342 4.527 -12.970 0.000 0.295 4 F C 2.488 178.367 175.800 0.131 0.000 1.100 4 F CA 1.453 59.494 58.000 0.067 0.000 1.260 4 F CB -0.836 38.174 39.000 0.017 0.000 1.009 4 F HN 0.062 nan 8.300 nan 0.000 0.476 5 E N 0.046 120.338 120.200 0.154 0.000 2.110 5 E HA -0.254 -3.692 4.350 -12.980 0.000 0.193 5 E C 2.196 178.762 176.600 -0.056 0.000 0.988 5 E CA 1.322 57.734 56.400 0.020 0.000 0.804 5 E CB -0.282 29.366 29.700 -0.087 0.000 0.745 5 E HN 0.408 nan 8.360 nan 0.000 0.458 6 M N 0.628 120.120 119.600 -0.180 0.000 2.086 6 M HA -0.199 -3.507 4.480 -12.980 0.000 0.261 6 M C 2.033 178.293 176.300 -0.067 0.000 1.067 6 M CA 1.552 56.668 55.300 -0.307 0.000 1.116 6 M CB 0.023 32.384 32.600 -0.398 0.000 1.348 6 M HN 0.133 nan 8.290 nan 0.000 0.407 7 L N -0.468 120.734 121.223 -0.035 0.000 2.072 7 L HA -0.172 -3.620 4.340 -12.980 0.000 0.205 7 L C 2.642 179.468 176.870 -0.074 0.000 1.079 7 L CA 1.093 55.899 54.840 -0.058 0.000 0.752 7 L CB -0.557 41.406 42.059 -0.160 0.000 0.906 7 L HN 0.317 nan 8.230 nan 0.000 0.436 8 R N 0.133 120.590 120.500 -0.071 0.000 2.119 8 R HA -0.218 -3.666 4.340 -12.980 0.000 0.246 8 R C 2.222 178.500 176.300 -0.036 0.000 1.146 8 R CA 1.792 57.811 56.100 -0.135 0.000 0.962 8 R CB -0.351 29.914 30.300 -0.059 0.000 0.863 8 R HN 0.321 nan 8.270 nan 0.000 0.442 9 I N 0.113 120.709 120.570 0.043 0.000 2.353 9 I HA -0.235 -3.853 4.170 -12.980 0.000 0.248 9 I C 1.515 177.697 176.117 0.109 0.000 1.119 9 I CA 1.081 62.439 61.300 0.096 0.000 1.417 9 I CB -0.160 37.964 38.000 0.206 0.000 1.078 9 I HN 0.140 nan 8.210 nan 0.000 0.421 10 D N 0.350 120.839 120.400 0.148 0.000 2.183 10 D HA -0.091 -3.239 4.640 -12.980 0.000 0.205 10 D C 2.008 178.378 176.300 0.117 0.000 0.962 10 D CA 1.042 55.137 54.000 0.158 0.000 0.849 10 D CB 0.043 40.981 40.800 0.230 0.000 0.978 10 D HN 0.297 nan 8.370 nan 0.000 0.488 11 E N 0.133 120.382 120.200 0.081 0.000 2.460 11 E HA 0.194 -3.244 4.350 -12.980 0.000 0.200 11 E C 1.415 178.048 176.600 0.054 0.000 1.011 11 E CA 0.369 56.834 56.400 0.108 0.000 0.912 11 E CB 1.019 30.804 29.700 0.141 0.000 0.953 11 E HN 0.168 nan 8.360 nan 0.000 0.494 12 G N 2.095 110.893 108.800 -0.004 0.000 2.582 12 G HA2 -0.287 -4.115 3.960 -12.980 0.000 0.288 12 G HA3 -0.287 -4.115 3.960 -12.980 0.000 0.288 12 G C -0.486 174.381 174.900 -0.055 0.000 1.247 12 G CA 0.314 45.394 45.100 -0.034 0.000 0.972 12 G HN 0.237 nan 8.290 nan 0.000 0.557 13 L N -0.178 121.017 121.223 -0.047 0.000 2.614 13 L HA 0.779 -2.669 4.340 -12.980 0.000 0.264 13 L C -1.019 175.828 176.870 -0.038 0.000 0.940 13 L CA -0.755 54.064 54.840 -0.036 0.000 0.903 13 L CB 1.924 43.955 42.059 -0.047 0.000 1.306 13 L HN 0.786 nan 8.230 nan 0.000 0.410 14 R N 5.548 126.048 120.500 0.000 0.000 2.575 14 R HA 0.549 -2.899 4.340 -12.980 0.000 0.293 14 R C -0.259 176.081 176.300 0.068 0.000 0.983 14 R CA -0.545 55.550 56.100 -0.009 0.000 0.887 14 R CB 1.797 32.043 30.300 -0.089 0.000 1.184 14 R HN 0.750 nan 8.270 nan 0.000 0.445 15 L N 1.456 122.708 121.223 0.049 0.000 2.700 15 L HA 0.283 -3.165 4.340 -12.980 0.000 0.234 15 L C 0.416 177.331 176.870 0.075 0.000 1.156 15 L CA 0.085 54.962 54.840 0.061 0.000 0.946 15 L CB 0.065 42.145 42.059 0.035 0.000 1.216 15 L HN 0.393 nan 8.230 nan 0.000 0.493 16 K N 0.504 120.965 120.400 0.101 0.000 2.468 16 K HA 0.432 -3.036 4.320 -12.980 0.000 0.252 16 K C -0.339 176.379 176.600 0.197 0.000 0.932 16 K CA -0.732 55.624 56.287 0.115 0.000 0.794 16 K CB 2.043 34.591 32.500 0.080 0.000 1.241 16 K HN -0.108 nan 8.250 nan 0.000 0.428 17 I N 4.557 125.230 120.570 0.172 0.000 3.076 17 I HA -0.154 -3.772 4.170 -12.980 0.000 0.321 17 I C -0.239 176.065 176.117 0.312 0.000 1.216 17 I CA 0.683 62.104 61.300 0.203 0.000 1.460 17 I CB -0.483 37.581 38.000 0.106 0.000 1.313 17 I HN 0.682 nan 8.210 nan 0.000 0.546 18 Y N 4.650 125.040 120.300 0.151 0.000 2.669 18 Y HA 0.643 -2.598 4.550 -12.985 0.000 0.335 18 Y C -1.128 174.866 175.900 0.158 0.000 1.116 18 Y CA -1.881 56.306 58.100 0.144 0.000 1.081 18 Y CB 0.879 39.392 38.460 0.089 0.000 1.297 18 Y HN 0.255 nan 8.280 nan 0.000 0.484 19 K N 2.415 122.861 120.400 0.076 0.000 2.253 19 K HA 0.239 -3.229 4.320 -12.980 0.000 0.277 19 K C -0.973 175.605 176.600 -0.038 0.000 1.053 19 K CA -0.709 55.508 56.287 -0.117 0.000 0.892 19 K CB 0.696 33.125 32.500 -0.118 0.000 1.102 19 K HN 0.781 nan 8.250 nan 0.000 0.469 20 D N 1.056 121.337 120.400 -0.198 0.000 2.414 20 D HA -0.051 -3.199 4.640 -12.980 0.000 0.259 20 D C 1.222 177.527 176.300 0.007 0.000 1.269 20 D CA -0.700 53.306 54.000 0.009 0.000 1.028 20 D CB 0.284 41.065 40.800 -0.032 0.000 1.093 20 D HN 0.598 nan 8.370 nan 0.000 0.545 21 c N -2.050 116.583 118.600 0.055 0.000 2.409 21 c HA -0.025 -3.243 4.570 -12.980 0.000 0.288 21 c C 1.811 175.865 174.090 -0.061 0.000 1.395 21 c CA 0.259 56.594 56.329 0.010 0.000 1.792 21 c CB -1.358 41.176 42.510 0.040 0.000 1.847 21 c HN 0.637 nan 8.230 nan 0.000 0.534 22 E N 0.487 120.615 120.200 -0.120 0.000 2.474 22 E HA 0.253 -3.185 4.350 -12.980 0.000 0.194 22 E C 1.785 178.052 176.600 -0.556 0.000 1.041 22 E CA 0.475 56.692 56.400 -0.306 0.000 0.874 22 E CB 0.002 29.500 29.700 -0.337 0.000 0.914 22 E HN 0.817 nan 8.360 nan 0.000 0.498 23 G N 0.720 109.287 108.800 -0.388 0.000 2.141 23 G HA2 -0.252 -4.080 3.960 -12.980 0.000 0.242 23 G HA3 -0.252 -4.080 3.960 -12.980 0.000 0.242 23 G C -0.315 174.343 174.900 -0.403 0.000 0.982 23 G CA 0.099 44.978 45.100 -0.369 0.000 0.662 23 G HN 0.129 nan 8.290 nan 0.000 0.527 24 Y N -0.646 119.518 120.300 -0.225 0.000 2.432 24 Y HA 0.695 -2.550 4.550 -12.992 0.000 0.322 24 Y C 0.654 176.361 175.900 -0.322 0.000 1.246 24 Y CA -2.023 55.905 58.100 -0.286 0.000 1.268 24 Y CB 0.473 38.837 38.460 -0.160 0.000 1.276 24 Y HN 0.126 nan 8.280 nan 0.000 0.499 25 Y N 0.447 120.770 120.300 0.039 0.000 2.335 25 Y HA 0.460 -2.777 4.550 -12.977 0.000 0.331 25 Y C 0.335 176.145 175.900 -0.151 0.000 1.094 25 Y CA -0.181 57.873 58.100 -0.076 0.000 1.253 25 Y CB 0.754 39.197 38.460 -0.029 0.000 1.203 25 Y HN 0.463 nan 8.280 nan 0.000 0.508 26 T N 4.467 118.971 114.554 -0.083 0.000 2.885 26 T HA 0.626 -2.812 4.350 -12.980 0.000 0.322 26 T C -1.304 173.386 174.700 -0.016 0.000 1.387 26 T CA -0.655 61.331 62.100 -0.190 0.000 1.041 26 T CB 1.801 70.352 68.868 -0.529 0.000 1.287 26 T HN 0.565 nan 8.240 nan 0.000 0.491 27 I N -0.071 120.602 120.570 0.173 0.000 3.263 27 I HA 0.611 -3.007 4.170 -12.980 0.000 0.314 27 I C 0.705 176.993 176.117 0.285 0.000 1.269 27 I CA 0.286 61.754 61.300 0.280 0.000 0.942 27 I CB 1.683 39.809 38.000 0.209 0.000 1.305 27 I HN 0.934 nan 8.210 nan 0.000 0.474 28 G N 3.255 112.183 108.800 0.214 0.000 2.574 28 G HA2 -0.295 -4.123 3.960 -12.980 0.000 0.286 28 G HA3 -0.295 -4.123 3.960 -12.980 0.000 0.286 28 G C -0.356 174.630 174.900 0.143 0.000 1.212 28 G CA 0.407 45.600 45.100 0.155 0.000 0.979 28 G HN 0.620 nan 8.290 nan 0.000 0.557 29 I N 2.680 123.308 120.570 0.097 0.000 2.257 29 I HA 0.497 -3.121 4.170 -12.980 0.000 0.290 29 I C 1.416 177.723 176.117 0.317 0.000 1.137 29 I CA 1.065 62.371 61.300 0.010 0.000 1.255 29 I CB 0.335 37.989 38.000 -0.575 0.000 1.485 29 I HN 1.856 nan 8.210 nan 0.000 0.534 30 G N 3.370 112.380 108.800 0.349 0.000 2.283 30 G HA2 -0.362 -4.190 3.960 -12.980 0.000 0.280 30 G HA3 -0.362 -4.190 3.960 -12.980 0.000 0.280 30 G C 0.303 175.374 174.900 0.285 0.000 1.029 30 G CA 0.159 45.503 45.100 0.407 0.000 0.840 30 G HN 0.761 nan 8.290 nan 0.000 0.505 31 H N -0.424 118.748 119.070 0.170 0.000 2.934 31 H HA 0.481 -2.750 4.556 -12.978 0.000 0.273 31 H C 0.637 175.971 175.328 0.011 0.000 1.121 31 H CA -0.861 55.223 56.048 0.060 0.000 1.451 31 H CB 0.352 30.170 29.762 0.094 0.000 1.469 31 H HN 0.293 nan 8.280 nan 0.000 0.476 32 L N 6.062 127.017 121.223 -0.446 0.000 2.477 32 L HA 0.045 -3.403 4.340 -12.980 0.000 0.272 32 L C 0.061 176.655 176.870 -0.460 0.000 1.157 32 L CA 0.474 55.104 54.840 -0.349 0.000 0.889 32 L CB 0.155 42.056 42.059 -0.263 0.000 1.158 32 L HN 0.855 nan 8.230 nan 0.000 0.473 33 L N 3.068 124.171 121.223 -0.199 0.000 2.102 33 L HA 0.177 -3.271 4.340 -12.980 0.000 0.202 33 L C 0.897 177.721 176.870 -0.077 0.000 1.076 33 L CA 0.819 55.601 54.840 -0.097 0.000 0.761 33 L CB -0.226 41.842 42.059 0.014 0.000 0.921 33 L HN 0.768 nan 8.230 nan 0.000 0.444 34 T N -1.997 112.532 114.554 -0.042 0.000 2.830 34 T HA 0.215 -3.223 4.350 -12.980 0.000 0.322 34 T C -0.331 174.307 174.700 -0.105 0.000 1.501 34 T CA -0.656 61.412 62.100 -0.054 0.000 1.036 34 T CB 1.612 70.489 68.868 0.015 0.000 1.379 34 T HN -0.024 nan 8.240 nan 0.000 0.493 35 K N 0.956 121.213 120.400 -0.238 0.000 2.393 35 K HA 0.225 -3.243 4.320 -12.980 0.000 0.193 35 K C 0.889 177.440 176.600 -0.082 0.000 1.026 35 K CA -0.105 55.930 56.287 -0.419 0.000 1.064 35 K CB 0.340 32.417 32.500 -0.706 0.000 0.833 35 K HN 0.430 nan 8.250 nan 0.000 0.521 36 S N 2.219 117.926 115.700 0.012 0.000 2.558 36 S HA 0.029 -3.288 4.470 -12.980 0.000 0.288 36 S C -1.426 173.295 174.600 0.203 0.000 1.318 36 S CA -1.249 57.005 58.200 0.089 0.000 1.056 36 S CB 0.633 63.879 63.200 0.077 0.000 0.853 36 S HN 0.087 nan 8.310 nan 0.000 0.505 37 P HA 0.035 nan 4.420 nan 0.000 0.237 37 P C -0.208 177.310 177.300 0.364 0.000 1.178 37 P CA 0.373 63.594 63.100 0.202 0.000 0.766 37 P CB -0.106 31.660 31.700 0.110 0.000 0.876 38 D N 0.385 120.955 120.400 0.285 0.000 2.347 38 D HA 0.060 -3.087 4.640 -12.980 0.000 0.235 38 D C 1.175 177.427 176.300 -0.079 0.000 1.149 38 D CA -0.524 53.554 54.000 0.129 0.000 0.850 38 D CB 0.649 41.479 40.800 0.050 0.000 1.061 38 D HN -0.239 nan 8.370 nan 0.000 0.487 39 L N 5.093 126.150 121.223 -0.276 0.000 2.043 39 L HA -0.181 -3.629 4.340 -12.980 0.000 0.212 39 L C 1.293 177.927 176.870 -0.394 0.000 1.075 39 L CA 1.833 56.245 54.840 -0.713 0.000 0.752 39 L CB -0.678 41.156 42.059 -0.375 0.000 0.891 39 L HN 0.396 nan 8.230 nan 0.000 0.432 40 N N 0.219 118.805 118.700 -0.190 0.000 2.223 40 N HA -0.111 -3.159 4.740 -12.980 0.000 0.185 40 N C 1.817 177.267 175.510 -0.099 0.000 1.016 40 N CA 1.449 54.430 53.050 -0.116 0.000 0.863 40 N CB -0.405 38.044 38.487 -0.062 0.000 0.983 40 N HN 0.599 nan 8.380 nan 0.000 0.429 41 A N 0.990 123.754 122.820 -0.093 0.000 1.898 41 A HA 0.101 -3.367 4.320 -12.980 0.000 0.216 41 A C 2.370 179.910 177.584 -0.073 0.000 1.181 41 A CA 1.640 53.642 52.037 -0.058 0.000 0.620 41 A CB -0.716 18.271 19.000 -0.022 0.000 0.819 41 A HN 0.285 nan 8.150 nan 0.000 0.442 42 A N -0.167 122.570 122.820 -0.139 0.000 1.933 42 A HA -0.168 -3.636 4.320 -12.980 0.000 0.218 42 A C 2.093 179.612 177.584 -0.108 0.000 1.175 42 A CA 1.876 53.831 52.037 -0.138 0.000 0.628 42 A CB -0.415 18.407 19.000 -0.297 0.000 0.814 42 A HN 0.533 nan 8.150 nan 0.000 0.444 43 K N 0.277 120.596 120.400 -0.133 0.000 2.147 43 K HA -0.113 -3.581 4.320 -12.980 0.000 0.205 43 K C 2.340 178.916 176.600 -0.041 0.000 1.049 43 K CA 1.545 57.784 56.287 -0.080 0.000 0.936 43 K CB -0.123 32.327 32.500 -0.084 0.000 0.722 43 K HN 0.684 nan 8.250 nan 0.000 0.446 44 S N 0.934 116.610 115.700 -0.040 0.000 2.387 44 S HA -0.068 -3.385 4.470 -12.980 0.000 0.226 44 S C 1.704 176.300 174.600 -0.008 0.000 1.026 44 S CA 0.590 58.777 58.200 -0.021 0.000 0.972 44 S CB -0.098 63.089 63.200 -0.021 0.000 0.814 44 S HN 0.161 nan 8.310 nan 0.000 0.477 45 E N 1.387 121.583 120.200 -0.007 0.000 2.110 45 E HA -0.053 -3.491 4.350 -12.980 0.000 0.193 45 E C 2.015 178.638 176.600 0.040 0.000 0.988 45 E CA 0.762 57.170 56.400 0.014 0.000 0.804 45 E CB -0.571 29.135 29.700 0.010 0.000 0.745 45 E HN 0.485 nan 8.360 nan 0.000 0.458 46 L N 1.801 123.046 121.223 0.036 0.000 1.994 46 L HA -0.176 -3.624 4.340 -12.980 0.000 0.208 46 L C 1.513 178.399 176.870 0.026 0.000 1.071 46 L CA 2.015 56.883 54.840 0.047 0.000 0.745 46 L CB -0.573 41.510 42.059 0.040 0.000 0.892 46 L HN -0.097 nan 8.230 nan 0.000 0.431 47 D N -0.330 120.078 120.400 0.013 0.000 2.149 47 D HA -0.228 -3.376 4.640 -12.980 0.000 0.198 47 D C 2.139 178.443 176.300 0.007 0.000 0.990 47 D CA 1.454 55.458 54.000 0.007 0.000 0.839 47 D CB -0.104 40.696 40.800 0.001 0.000 0.948 47 D HN 0.414 nan 8.370 nan 0.000 0.460 48 K N 0.496 120.902 120.400 0.010 0.000 2.025 48 K HA -0.052 -3.520 4.320 -12.980 0.000 0.207 48 K C 2.015 178.623 176.600 0.014 0.000 1.049 48 K CA 1.253 57.546 56.287 0.011 0.000 0.933 48 K CB -0.069 32.438 32.500 0.011 0.000 0.714 48 K HN 0.034 nan 8.250 nan 0.000 0.438 49 A N 0.990 123.825 122.820 0.024 0.000 1.933 49 A HA -0.124 -3.592 4.320 -12.980 0.000 0.218 49 A C 1.943 179.521 177.584 -0.010 0.000 1.175 49 A CA 1.337 53.383 52.037 0.014 0.000 0.628 49 A CB -0.398 18.619 19.000 0.028 0.000 0.814 49 A HN 0.294 nan 8.150 nan 0.000 0.444 50 I N -2.057 118.510 120.570 -0.005 0.000 2.494 50 I HA 0.144 -3.473 4.170 -12.980 0.000 0.250 50 I C 1.911 178.026 176.117 -0.003 0.000 1.112 50 I CA 1.544 62.839 61.300 -0.008 0.000 1.438 50 I CB -1.586 36.413 38.000 -0.002 0.000 1.111 50 I HN 0.543 nan 8.210 nan 0.000 0.431 51 G N 2.066 110.866 108.800 -0.000 0.000 2.154 51 G HA2 -0.188 -4.016 3.960 -12.980 0.000 0.186 51 G HA3 -0.188 -4.016 3.960 -12.980 0.000 0.186 51 G C 0.331 175.232 174.900 0.001 0.000 1.000 51 G CA 0.144 45.244 45.100 0.000 0.000 0.664 51 G HN 0.592 nan 8.290 nan 0.000 0.513 52 R N -1.198 119.303 120.500 0.002 0.000 2.752 52 R HA 0.512 -2.936 4.340 -12.980 0.000 0.271 52 R C -0.909 175.392 176.300 0.002 0.000 1.026 52 R CA -1.035 55.066 56.100 0.002 0.000 0.901 52 R CB 0.401 30.702 30.300 0.002 0.000 1.243 52 R HN 0.059 nan 8.270 nan 0.000 0.463 53 N N 0.387 119.088 118.700 0.002 0.000 2.405 53 N HA 0.081 -2.967 4.740 -12.980 0.000 0.260 53 N C 0.145 175.657 175.510 0.003 0.000 1.152 53 N CA -0.417 52.634 53.050 0.001 0.000 0.948 53 N CB 0.953 39.440 38.487 -0.000 0.000 1.111 53 N HN 0.422 nan 8.380 nan 0.000 0.485 54 C N 2.037 121.340 119.300 0.005 0.000 2.508 54 C HA -0.057 -3.385 4.460 -12.980 0.000 0.280 54 C C 1.281 176.278 174.990 0.011 0.000 1.262 54 C CA 0.578 59.602 59.018 0.009 0.000 1.706 54 C CB -0.915 26.833 27.740 0.014 0.000 2.078 54 C HN 0.765 nan 8.230 nan 0.000 0.480 55 N N -1.044 117.662 118.700 0.010 0.000 2.564 55 N HA 0.421 -2.627 4.740 -12.980 0.000 0.248 55 N C 0.518 176.034 175.510 0.011 0.000 0.986 55 N CA 0.606 53.660 53.050 0.007 0.000 0.921 55 N CB 0.427 38.916 38.487 0.004 0.000 1.136 55 N HN 0.536 nan 8.380 nan 0.000 0.509 56 G N 1.374 110.182 108.800 0.013 0.000 2.189 56 G HA2 -0.246 -4.074 3.960 -12.980 0.000 0.267 56 G HA3 -0.246 -4.074 3.960 -12.980 0.000 0.267 56 G C -0.214 174.710 174.900 0.040 0.000 0.975 56 G CA 0.515 45.629 45.100 0.023 0.000 0.644 56 G HN 0.505 nan 8.290 nan 0.000 0.537 57 V N 1.516 121.450 119.914 0.034 0.000 2.709 57 V HA 0.799 -2.869 4.120 -12.980 0.000 0.308 57 V C 0.287 176.400 176.094 0.032 0.000 1.062 57 V CA -0.320 62.002 62.300 0.036 0.000 0.901 57 V CB 1.996 33.836 31.823 0.027 0.000 1.003 57 V HN 0.806 nan 8.190 nan 0.000 0.425 58 I N 0.905 121.497 120.570 0.036 0.000 3.074 58 I HA 0.848 -2.770 4.170 -12.980 0.000 0.310 58 I C 0.195 176.327 176.117 0.026 0.000 1.153 58 I CA -0.584 60.734 61.300 0.030 0.000 0.993 58 I CB 2.517 40.537 38.000 0.034 0.000 1.237 58 I HN 0.665 nan 8.210 nan 0.000 0.443 59 T N -0.545 114.021 114.554 0.020 0.000 2.770 59 T HA 0.297 -3.141 4.350 -12.980 0.000 0.281 59 T C 0.742 175.455 174.700 0.021 0.000 0.981 59 T CA -0.300 61.810 62.100 0.017 0.000 0.955 59 T CB 1.455 70.330 68.868 0.012 0.000 1.060 59 T HN 0.884 nan 8.240 nan 0.000 0.531 60 K N -0.043 120.367 120.400 0.017 0.000 2.062 60 K HA -0.096 -3.564 4.320 -12.980 0.000 0.205 60 K C 1.699 178.315 176.600 0.026 0.000 1.051 60 K CA 1.606 57.905 56.287 0.019 0.000 0.941 60 K CB -0.403 32.104 32.500 0.011 0.000 0.719 60 K HN 0.684 nan 8.250 nan 0.000 0.440 61 D N 0.511 120.923 120.400 0.020 0.000 2.117 61 D HA -0.140 -3.288 4.640 -12.980 0.000 0.197 61 D C 1.611 177.927 176.300 0.027 0.000 0.987 61 D CA 1.296 55.308 54.000 0.020 0.000 0.829 61 D CB 0.164 40.970 40.800 0.010 0.000 0.961 61 D HN 0.305 nan 8.370 nan 0.000 0.460 62 E N 0.220 120.434 120.200 0.023 0.000 2.072 62 E HA -0.105 -3.543 4.350 -12.980 0.000 0.191 62 E C 2.128 178.746 176.600 0.030 0.000 0.985 62 E CA 0.836 57.247 56.400 0.019 0.000 0.801 62 E CB -0.068 29.639 29.700 0.012 0.000 0.750 62 E HN 0.245 nan 8.360 nan 0.000 0.452 63 A N 1.436 124.283 122.820 0.045 0.000 1.972 63 A HA -0.199 -3.667 4.320 -12.980 0.000 0.219 63 A C 1.911 179.577 177.584 0.137 0.000 1.169 63 A CA 1.187 53.267 52.037 0.072 0.000 0.635 63 A CB -0.213 18.822 19.000 0.059 0.000 0.810 63 A HN 0.114 nan 8.150 nan 0.000 0.446 64 E N -0.421 119.857 120.200 0.131 0.000 2.158 64 E HA -0.118 -3.556 4.350 -12.980 0.000 0.191 64 E C 1.947 178.655 176.600 0.180 0.000 0.982 64 E CA 0.759 57.283 56.400 0.208 0.000 0.823 64 E CB -0.148 29.628 29.700 0.127 0.000 0.766 64 E HN 0.656 nan 8.360 nan 0.000 0.468 65 K N 1.391 121.849 120.400 0.095 0.000 2.001 65 K HA -0.096 -3.564 4.320 -12.980 0.000 0.208 65 K C 2.314 178.957 176.600 0.071 0.000 1.048 65 K CA 0.665 56.986 56.287 0.057 0.000 0.932 65 K CB -0.111 32.402 32.500 0.022 0.000 0.715 65 K HN 0.063 nan 8.250 nan 0.000 0.437 66 L N 0.544 121.798 121.223 0.052 0.000 2.043 66 L HA -0.223 -3.671 4.340 -12.980 0.000 0.212 66 L C 2.578 179.559 176.870 0.184 0.000 1.075 66 L CA 1.278 56.114 54.840 -0.006 0.000 0.752 66 L CB -0.523 41.437 42.059 -0.166 0.000 0.891 66 L HN 0.226 nan 8.230 nan 0.000 0.432 67 F N 1.194 121.218 119.950 0.123 0.000 2.102 67 F HA -0.245 -3.512 4.527 -12.989 0.000 0.298 67 F C 2.271 178.255 175.800 0.306 0.000 1.105 67 F CA 1.988 60.146 58.000 0.262 0.000 1.239 67 F CB -0.699 38.440 39.000 0.232 0.000 0.991 67 F HN 0.092 nan 8.300 nan 0.000 0.474 68 N N -0.317 118.462 118.700 0.132 0.000 2.166 68 N HA -0.202 -3.250 4.740 -12.980 0.000 0.186 68 N C 1.859 177.418 175.510 0.082 0.000 1.019 68 N CA 1.427 54.512 53.050 0.058 0.000 0.856 68 N CB -0.113 38.385 38.487 0.018 0.000 0.993 68 N HN 0.459 nan 8.380 nan 0.000 0.426 69 Q N -0.309 119.543 119.800 0.086 0.000 2.084 69 Q HA -0.139 -3.587 4.340 -12.980 0.000 0.202 69 Q C 1.018 177.068 176.000 0.083 0.000 0.978 69 Q CA 1.312 57.155 55.803 0.066 0.000 0.844 69 Q CB 0.049 28.812 28.738 0.042 0.000 0.898 69 Q HN 0.462 nan 8.270 nan 0.000 0.426 70 D N -0.233 120.254 120.400 0.145 0.000 2.149 70 D HA -0.095 -3.243 4.640 -12.980 0.000 0.201 70 D C 2.007 178.418 176.300 0.185 0.000 0.972 70 D CA 0.714 54.790 54.000 0.126 0.000 0.835 70 D CB -0.108 40.786 40.800 0.157 0.000 0.966 70 D HN 0.023 nan 8.370 nan 0.000 0.476 71 V N 1.210 121.272 119.914 0.247 0.000 2.255 71 V HA -0.283 -3.951 4.120 -12.980 0.000 0.247 71 V C 2.178 178.285 176.094 0.021 0.000 1.051 71 V CA 2.091 64.439 62.300 0.080 0.000 1.018 71 V CB -0.584 31.057 31.823 -0.303 0.000 0.641 71 V HN 0.127 nan 8.190 nan 0.000 0.445 72 D N 0.238 120.656 120.400 0.031 0.000 2.116 72 D HA -0.207 -3.354 4.640 -12.980 0.000 0.193 72 D C 2.098 178.399 176.300 0.002 0.000 0.998 72 D CA 1.801 55.813 54.000 0.019 0.000 0.836 72 D CB -0.237 40.584 40.800 0.034 0.000 0.951 72 D HN 0.384 nan 8.370 nan 0.000 0.449 73 A N 0.349 123.173 122.820 0.008 0.000 1.908 73 A HA -0.013 -3.481 4.320 -12.980 0.000 0.218 73 A C 2.386 179.952 177.584 -0.031 0.000 1.181 73 A CA 2.409 54.438 52.037 -0.015 0.000 0.627 73 A CB -1.153 17.835 19.000 -0.019 0.000 0.818 73 A HN 0.361 nan 8.150 nan 0.000 0.445 74 A N -0.566 122.247 122.820 -0.012 0.000 1.877 74 A HA -0.007 -3.475 4.320 -12.980 0.000 0.216 74 A C 2.250 179.796 177.584 -0.062 0.000 1.186 74 A CA 1.859 53.888 52.037 -0.013 0.000 0.620 74 A CB -1.000 18.054 19.000 0.091 0.000 0.822 74 A HN 0.412 nan 8.150 nan 0.000 0.443 75 V N 0.415 120.284 119.914 -0.074 0.000 2.295 75 V HA -0.284 -3.952 4.120 -12.980 0.000 0.246 75 V C 2.638 178.645 176.094 -0.146 0.000 1.049 75 V CA 2.255 64.467 62.300 -0.146 0.000 1.024 75 V CB -0.909 30.849 31.823 -0.109 0.000 0.648 75 V HN 0.534 nan 8.190 nan 0.000 0.447 76 R N 0.383 120.831 120.500 -0.086 0.000 2.096 76 R HA -0.091 -3.538 4.340 -12.980 0.000 0.235 76 R C 2.483 178.738 176.300 -0.076 0.000 1.127 76 R CA 1.384 57.441 56.100 -0.071 0.000 0.968 76 R CB -0.891 29.384 30.300 -0.041 0.000 0.861 76 R HN 0.590 nan 8.270 nan 0.000 0.440 77 G N 1.587 110.342 108.800 -0.074 0.000 2.442 77 G HA2 -0.231 -4.059 3.960 -12.980 0.000 0.219 77 G HA3 -0.231 -4.059 3.960 -12.980 0.000 0.219 77 G C 1.475 176.324 174.900 -0.084 0.000 1.141 77 G CA 0.567 45.626 45.100 -0.069 0.000 0.763 77 G HN 0.165 nan 8.290 nan 0.000 0.554 78 I N 0.279 120.770 120.570 -0.131 0.000 2.202 78 I HA -0.096 -3.713 4.170 -12.980 0.000 0.242 78 I C 2.608 178.638 176.117 -0.145 0.000 1.091 78 I CA 0.741 61.941 61.300 -0.168 0.000 1.368 78 I CB -0.126 37.670 38.000 -0.341 0.000 1.058 78 I HN 0.108 nan 8.210 nan 0.000 0.410 79 L N 0.022 121.150 121.223 -0.159 0.000 2.201 79 L HA -0.112 -3.560 4.340 -12.980 0.000 0.212 79 L C 2.297 179.136 176.870 -0.051 0.000 1.105 79 L CA 1.051 55.830 54.840 -0.102 0.000 0.775 79 L CB -0.457 41.544 42.059 -0.096 0.000 0.913 79 L HN 0.195 nan 8.230 nan 0.000 0.440 80 R N -0.670 119.800 120.500 -0.049 0.000 2.300 80 R HA 0.064 -3.384 4.340 -12.980 0.000 0.199 80 R C 0.631 176.917 176.300 -0.023 0.000 0.920 80 R CA -0.115 55.967 56.100 -0.030 0.000 1.046 80 R CB -0.069 30.213 30.300 -0.030 0.000 0.984 80 R HN 0.217 nan 8.270 nan 0.000 0.493 81 N N 0.973 119.657 118.700 -0.026 0.000 2.414 81 N HA 0.103 -2.945 4.740 -12.980 0.000 0.256 81 N C 0.404 175.914 175.510 0.000 0.000 1.029 81 N CA 0.032 53.074 53.050 -0.013 0.000 0.948 81 N CB 1.664 40.142 38.487 -0.015 0.000 1.102 81 N HN 0.054 nan 8.380 nan 0.000 0.496 82 A N 4.764 127.587 122.820 0.005 0.000 2.070 82 A HA -0.101 -3.569 4.320 -12.980 0.000 0.220 82 A C 1.942 179.538 177.584 0.019 0.000 1.159 82 A CA 1.134 53.178 52.037 0.012 0.000 0.656 82 A CB -0.009 18.996 19.000 0.009 0.000 0.800 82 A HN 0.706 nan 8.150 nan 0.000 0.453 83 K N -0.436 119.976 120.400 0.020 0.000 2.076 83 K HA 0.094 -3.374 4.320 -12.980 0.000 0.204 83 K C 1.808 178.433 176.600 0.042 0.000 1.051 83 K CA 1.020 57.325 56.287 0.029 0.000 0.949 83 K CB -0.306 32.211 32.500 0.028 0.000 0.726 83 K HN 0.494 nan 8.250 nan 0.000 0.443 84 L N 1.071 122.318 121.223 0.040 0.000 2.095 84 L HA -0.060 -3.507 4.340 -12.980 0.000 0.204 84 L C 2.687 179.614 176.870 0.094 0.000 1.080 84 L CA 0.900 55.777 54.840 0.062 0.000 0.759 84 L CB -0.438 41.639 42.059 0.030 0.000 0.914 84 L HN 0.145 nan 8.230 nan 0.000 0.439 85 K N 0.800 121.236 120.400 0.061 0.000 2.009 85 K HA -0.169 -3.637 4.320 -12.980 0.000 0.210 85 K C -0.511 176.168 176.600 0.132 0.000 1.049 85 K CA 1.794 58.131 56.287 0.084 0.000 0.929 85 K CB -0.845 31.678 32.500 0.040 0.000 0.714 85 K HN 0.180 nan 8.250 nan 0.000 0.440 86 P HA -0.093 nan 4.420 nan 0.000 0.222 86 P C 1.396 178.754 177.300 0.096 0.000 1.147 86 P CA 0.968 64.118 63.100 0.083 0.000 0.790 86 P CB 0.079 31.810 31.700 0.053 0.000 0.780 87 V N -1.077 118.905 119.914 0.113 0.000 2.346 87 V HA -0.209 -3.877 4.120 -12.980 0.000 0.244 87 V C 2.549 178.738 176.094 0.158 0.000 1.037 87 V CA 1.303 63.672 62.300 0.115 0.000 1.029 87 V CB -1.519 30.365 31.823 0.101 0.000 0.663 87 V HN -0.055 nan 8.190 nan 0.000 0.454 88 Y N 1.736 122.078 120.300 0.070 0.000 2.114 88 Y HA -0.305 -3.548 4.550 -12.989 0.000 0.282 88 Y C 2.317 178.256 175.900 0.065 0.000 1.165 88 Y CA 2.254 60.398 58.100 0.073 0.000 1.148 88 Y CB -0.251 38.240 38.460 0.052 0.000 0.972 88 Y HN 0.315 nan 8.280 nan 0.000 0.504 89 D N -1.123 119.378 120.400 0.169 0.000 2.312 89 D HA -0.114 -3.262 4.640 -12.980 0.000 0.211 89 D C 2.312 178.618 176.300 0.011 0.000 0.964 89 D CA 1.286 55.334 54.000 0.080 0.000 0.877 89 D CB -0.321 40.553 40.800 0.123 0.000 0.924 89 D HN 0.501 nan 8.370 nan 0.000 0.515 90 S N -0.404 115.314 115.700 0.030 0.000 2.461 90 S HA 0.005 -3.313 4.470 -12.980 0.000 0.228 90 S C 1.107 175.736 174.600 0.049 0.000 1.005 90 S CA -0.106 58.119 58.200 0.042 0.000 0.942 90 S CB -0.200 63.037 63.200 0.062 0.000 0.776 90 S HN 0.111 nan 8.310 nan 0.000 0.514 91 L N 3.616 124.835 121.223 -0.006 0.000 2.439 91 L HA 0.233 -3.215 4.340 -12.980 0.000 0.269 91 L C 0.593 177.400 176.870 -0.104 0.000 1.179 91 L CA -0.622 54.208 54.840 -0.017 0.000 0.828 91 L CB 0.310 42.300 42.059 -0.115 0.000 1.106 91 L HN 0.442 nan 8.230 nan 0.000 0.467 92 D N 2.037 122.379 120.400 -0.097 0.000 2.371 92 D HA 0.043 -3.105 4.640 -12.980 0.000 0.242 92 D C 0.923 177.105 176.300 -0.197 0.000 1.218 92 D CA -0.002 53.919 54.000 -0.133 0.000 0.945 92 D CB 1.113 41.825 40.800 -0.146 0.000 1.137 92 D HN 0.583 nan 8.370 nan 0.000 0.464 93 A N 0.967 123.692 122.820 -0.158 0.000 1.915 93 A HA -0.198 -3.665 4.320 -12.980 0.000 0.220 93 A C 2.318 179.770 177.584 -0.219 0.000 1.198 93 A CA 2.235 54.186 52.037 -0.143 0.000 0.647 93 A CB -0.958 18.000 19.000 -0.070 0.000 0.825 93 A HN 0.456 nan 8.150 nan 0.000 0.456 94 V N -0.738 118.976 119.914 -0.333 0.000 2.407 94 V HA -0.159 -3.827 4.120 -12.980 0.000 0.245 94 V C 2.536 178.278 176.094 -0.586 0.000 1.041 94 V CA 1.865 63.811 62.300 -0.591 0.000 1.040 94 V CB -0.746 30.605 31.823 -0.786 0.000 0.671 94 V HN 0.509 nan 8.190 nan 0.000 0.455 95 R N -0.242 119.973 120.500 -0.475 0.000 2.127 95 R HA -0.079 -3.527 4.340 -12.980 0.000 0.238 95 R C 1.430 177.545 176.300 -0.308 0.000 1.134 95 R CA 0.772 56.620 56.100 -0.420 0.000 0.975 95 R CB -0.180 29.929 30.300 -0.319 0.000 0.865 95 R HN 0.494 nan 8.270 nan 0.000 0.447 99 A N 0.682 123.430 122.820 -0.121 0.000 1.898 99 A HA 0.062 -3.406 4.320 -12.980 0.000 0.216 99 A C 1.937 179.631 177.584 0.183 0.000 1.181 99 A CA 1.743 53.953 52.037 0.289 0.000 0.620 99 A CB -0.717 18.548 19.000 0.442 0.000 0.819 99 A HN 0.603 nan 8.150 nan 0.000 0.442 100 I N -0.015 120.639 120.570 0.139 0.000 2.226 100 I HA -0.256 -3.874 4.170 -12.980 0.000 0.245 100 I C 2.521 178.681 176.117 0.072 0.000 1.100 100 I CA 1.401 62.745 61.300 0.073 0.000 1.374 100 I CB -0.442 37.573 38.000 0.026 0.000 1.057 100 I HN 0.404 nan 8.210 nan 0.000 0.413 101 N N 1.165 119.887 118.700 0.037 0.000 2.069 101 N HA -0.266 -3.314 4.740 -12.980 0.000 0.191 101 N C 1.823 177.411 175.510 0.130 0.000 1.031 101 N CA 1.724 54.816 53.050 0.069 0.000 0.852 101 N CB -0.144 38.373 38.487 0.050 0.000 1.018 101 N HN 0.387 nan 8.380 nan 0.000 0.423 102 E N -0.071 120.176 120.200 0.079 0.000 2.097 102 E HA -0.140 -3.578 4.350 -12.980 0.000 0.196 102 E C 1.905 178.378 176.600 -0.211 0.000 1.000 102 E CA 1.215 57.531 56.400 -0.140 0.000 0.804 102 E CB 0.153 29.830 29.700 -0.039 0.000 0.740 102 E HN 0.165 nan 8.360 nan 0.000 0.454 103 V N 0.607 120.489 119.914 -0.053 0.000 2.379 103 V HA -0.203 -3.871 4.120 -12.980 0.000 0.245 103 V C 2.037 178.141 176.094 0.016 0.000 1.044 103 V CA 1.679 63.949 62.300 -0.050 0.000 1.036 103 V CB -0.629 31.182 31.823 -0.021 0.000 0.664 103 V HN 0.331 nan 8.190 nan 0.000 0.453 104 F N 1.035 120.957 119.950 -0.047 0.000 2.091 104 F HA -0.290 -3.568 4.527 -13.008 0.000 0.299 104 F C 2.508 178.313 175.800 0.009 0.000 1.103 104 F CA 2.195 60.199 58.000 0.006 0.000 1.228 104 F CB -0.158 38.877 39.000 0.058 0.000 0.984 104 F HN 0.191 nan 8.300 nan 0.000 0.477 105 Q N -1.238 118.717 119.800 0.258 0.000 2.062 105 Q HA -0.080 -3.528 4.340 -12.980 0.000 0.196 105 Q C 1.801 177.776 176.000 -0.043 0.000 0.967 105 Q CA 1.145 57.047 55.803 0.165 0.000 0.832 105 Q CB -0.038 28.843 28.738 0.239 0.000 0.899 105 Q HN 0.380 nan 8.270 nan 0.000 0.442 106 M N -0.253 119.210 119.600 -0.229 0.000 2.356 106 M HA 0.205 -3.103 4.480 -12.980 0.000 0.262 106 M C 0.163 176.368 176.300 -0.158 0.000 1.097 106 M CA 0.290 55.435 55.300 -0.258 0.000 0.991 106 M CB 0.886 33.154 32.600 -0.554 0.000 1.450 106 M HN 0.264 nan 8.290 nan 0.000 0.495 107 G N 0.528 109.249 108.800 -0.132 0.000 2.825 107 G HA2 -0.174 -4.002 3.960 -12.980 0.000 0.684 107 G HA3 -0.174 -4.002 3.960 -12.980 0.000 0.684 107 G C 0.434 175.279 174.900 -0.091 0.000 1.528 107 G CA -0.313 44.724 45.100 -0.105 0.000 0.963 107 G HN 0.091 nan 8.290 nan 0.000 0.577 108 V N 1.479 121.350 119.914 -0.071 0.000 2.287 108 V HA -0.224 -3.892 4.120 -12.980 0.000 0.248 108 V C 3.126 179.200 176.094 -0.032 0.000 1.053 108 V CA 3.218 65.486 62.300 -0.053 0.000 1.027 108 V CB -1.059 30.736 31.823 -0.046 0.000 0.646 108 V HN 0.995 nan 8.190 nan 0.000 0.447 109 T N 0.086 114.624 114.554 -0.026 0.000 2.708 109 T HA -0.111 -3.549 4.350 -12.980 0.000 0.266 109 T C 1.896 176.612 174.700 0.027 0.000 1.037 109 T CA 1.536 63.636 62.100 -0.001 0.000 1.146 109 T CB -0.717 68.147 68.868 -0.006 0.000 0.865 109 T HN 0.622 nan 8.240 nan 0.000 0.435 110 G N 1.389 110.197 108.800 0.015 0.000 2.480 110 G HA2 -0.199 -4.027 3.960 -12.980 0.000 0.216 110 G HA3 -0.199 -4.027 3.960 -12.980 0.000 0.216 110 G C 1.720 176.663 174.900 0.072 0.000 1.200 110 G CA 1.073 46.209 45.100 0.060 0.000 0.782 110 G HN 0.419 nan 8.290 nan 0.000 0.554 111 V N 1.887 121.759 119.914 -0.070 0.000 2.252 111 V HA -0.234 -3.902 4.120 -12.980 0.000 0.249 111 V C 3.367 179.493 176.094 0.053 0.000 1.056 111 V CA 2.282 64.515 62.300 -0.111 0.000 1.022 111 V CB -1.149 30.591 31.823 -0.137 0.000 0.641 111 V HN 0.497 nan 8.190 nan 0.000 0.445 112 A N 0.414 123.266 122.820 0.053 0.000 2.024 112 A HA -0.092 -3.560 4.320 -12.980 0.000 0.220 112 A C 2.330 179.979 177.584 0.109 0.000 1.164 112 A CA 1.813 53.891 52.037 0.069 0.000 0.643 112 A CB -1.045 17.977 19.000 0.037 0.000 0.806 112 A HN 0.589 nan 8.150 nan 0.000 0.451 113 G N -1.531 107.364 108.800 0.159 0.000 2.484 113 G HA2 0.021 -3.807 3.960 -12.980 0.000 0.218 113 G HA3 0.021 -3.807 3.960 -12.980 0.000 0.218 113 G C 0.400 175.382 174.900 0.136 0.000 1.130 113 G CA 0.042 45.224 45.100 0.137 0.000 0.784 113 G HN 0.366 nan 8.290 nan 0.000 0.543 114 F N 2.435 122.386 119.950 0.002 0.000 2.677 114 F HA 0.222 -2.950 4.527 -12.831 0.000 0.358 114 F C 1.948 177.744 175.800 -0.007 0.000 1.266 114 F CA -0.240 57.763 58.000 0.004 0.000 1.262 114 F CB -0.405 38.600 39.000 0.008 0.000 1.684 114 F HN -0.094 nan 8.300 nan 0.000 0.671 115 T N 0.160 114.755 114.554 0.069 0.000 2.684 115 T HA -0.228 -3.665 4.350 -12.980 0.000 0.267 115 T C 1.961 176.681 174.700 0.033 0.000 1.036 115 T CA 1.772 63.896 62.100 0.041 0.000 1.148 115 T CB -0.072 68.799 68.868 0.005 0.000 0.863 115 T HN 0.344 nan 8.240 nan 0.000 0.436 116 N N 0.387 119.096 118.700 0.016 0.000 2.171 116 N HA 0.002 -3.046 4.740 -12.980 0.000 0.184 116 N C 1.865 177.385 175.510 0.018 0.000 1.021 116 N CA 0.455 53.508 53.050 0.005 0.000 0.854 116 N CB -0.620 37.859 38.487 -0.013 0.000 0.994 116 N HN 0.102 nan 8.380 nan 0.000 0.426 117 V N 1.407 121.359 119.914 0.063 0.000 2.278 117 V HA -0.254 -3.921 4.120 -12.980 0.000 0.251 117 V C 2.204 178.302 176.094 0.007 0.000 1.062 117 V CA 1.443 63.778 62.300 0.059 0.000 1.038 117 V CB -0.612 31.311 31.823 0.166 0.000 0.646 117 V HN 0.326 nan 8.190 nan 0.000 0.447 118 L N -0.616 120.627 121.223 0.034 0.000 2.042 118 L HA -0.248 -3.696 4.340 -12.980 0.000 0.210 118 L C 2.717 179.585 176.870 -0.003 0.000 1.076 118 L CA 2.200 57.050 54.840 0.017 0.000 0.749 118 L CB -0.644 41.441 42.059 0.042 0.000 0.893 118 L HN 0.306 nan 8.230 nan 0.000 0.432 119 R N 0.151 120.646 120.500 -0.009 0.000 2.075 119 R HA -0.141 -3.589 4.340 -12.980 0.000 0.232 119 R C 2.377 178.636 176.300 -0.069 0.000 1.126 119 R CA 1.286 57.367 56.100 -0.032 0.000 0.963 119 R CB -0.129 30.155 30.300 -0.027 0.000 0.858 119 R HN 0.225 nan 8.270 nan 0.000 0.435 120 M N 0.427 119.984 119.600 -0.072 0.000 2.108 120 M HA -0.204 -3.511 4.480 -12.980 0.000 0.261 120 M C 2.179 178.367 176.300 -0.186 0.000 1.066 120 M CA 1.666 56.894 55.300 -0.119 0.000 1.107 120 M CB -0.197 32.355 32.600 -0.080 0.000 1.356 120 M HN 0.211 nan 8.290 nan 0.000 0.406 121 L N -0.641 120.518 121.223 -0.107 0.000 2.046 121 L HA -0.249 -3.697 4.340 -12.980 0.000 0.208 121 L C 2.630 179.443 176.870 -0.095 0.000 1.077 121 L CA 1.424 56.241 54.840 -0.039 0.000 0.747 121 L CB -0.618 41.469 42.059 0.046 0.000 0.896 121 L HN 0.427 nan 8.230 nan 0.000 0.432 122 Q N -0.232 119.526 119.800 -0.070 0.000 2.119 122 Q HA -0.211 -3.658 4.340 -12.980 0.000 0.201 122 Q C 1.916 177.838 176.000 -0.129 0.000 0.972 122 Q CA 1.224 56.997 55.803 -0.051 0.000 0.847 122 Q CB 0.169 28.895 28.738 -0.020 0.000 0.903 122 Q HN 0.556 nan 8.270 nan 0.000 0.433 123 Q N -0.148 119.536 119.800 -0.193 0.000 2.444 123 Q HA 0.019 -3.428 4.340 -12.980 0.000 0.206 123 Q C -0.479 175.281 176.000 -0.400 0.000 0.948 123 Q CA 0.182 55.851 55.803 -0.223 0.000 0.946 123 Q CB 0.424 29.059 28.738 -0.173 0.000 1.027 123 Q HN 0.172 nan 8.270 nan 0.000 0.513 124 K N 0.380 120.362 120.400 -0.697 0.000 3.167 124 K HA -0.179 -3.647 4.320 -12.980 0.000 0.272 124 K C -0.736 174.971 176.600 -1.490 0.000 1.137 124 K CA 0.389 55.755 56.287 -1.536 0.000 0.800 124 K CB -1.242 30.767 32.500 -0.819 0.000 1.253 124 K HN 0.244 nan 8.250 nan 0.000 0.497 125 R N 0.323 120.284 120.500 -0.899 0.000 3.657 125 R HA 0.087 -3.361 4.340 -12.980 0.000 0.220 125 R C 0.624 176.754 176.300 -0.285 0.000 1.548 125 R CA -0.231 55.580 56.100 -0.482 0.000 1.465 125 R CB -0.175 29.968 30.300 -0.260 0.000 1.330 125 R HN 0.308 nan 8.270 nan 0.000 0.707 126 W N 0.509 121.806 121.300 -0.005 0.000 2.381 126 W HA -0.117 -3.250 4.660 -12.989 0.000 0.301 126 W C 1.281 177.802 176.519 0.003 0.000 1.205 126 W CA 0.166 57.516 57.345 0.007 0.000 1.285 126 W CB 0.079 29.552 29.460 0.023 0.000 1.133 126 W HN 0.359 nan 8.180 nan 0.000 0.521 127 D N 0.561 121.076 120.400 0.193 0.000 2.104 127 D HA -0.177 -3.325 4.640 -12.980 0.000 0.194 127 D C 1.743 178.079 176.300 0.061 0.000 0.994 127 D CA 1.657 55.723 54.000 0.109 0.000 0.830 127 D CB -0.552 40.288 40.800 0.067 0.000 0.959 127 D HN 0.293 nan 8.370 nan 0.000 0.452 128 E N 0.631 120.846 120.200 0.026 0.000 2.047 128 E HA -0.078 -3.516 4.350 -12.980 0.000 0.191 128 E C 2.168 178.779 176.600 0.018 0.000 0.987 128 E CA 0.963 57.367 56.400 0.006 0.000 0.799 128 E CB -0.135 29.551 29.700 -0.022 0.000 0.752 128 E HN 0.194 nan 8.360 nan 0.000 0.449 129 A N 1.769 124.601 122.820 0.020 0.000 1.884 129 A HA -0.267 -3.735 4.320 -12.980 0.000 0.219 129 A C 2.445 180.050 177.584 0.035 0.000 1.197 129 A CA 2.237 54.284 52.037 0.016 0.000 0.637 129 A CB -0.989 18.011 19.000 -0.001 0.000 0.827 129 A HN 0.317 nan 8.150 nan 0.000 0.450 130 A N -0.887 121.975 122.820 0.069 0.000 1.933 130 A HA 0.027 -3.440 4.320 -12.980 0.000 0.218 130 A C 2.228 179.815 177.584 0.004 0.000 1.175 130 A CA 1.797 53.872 52.037 0.063 0.000 0.628 130 A CB -0.903 18.151 19.000 0.091 0.000 0.814 130 A HN 0.463 nan 8.150 nan 0.000 0.444 131 V N 0.996 120.914 119.914 0.007 0.000 2.343 131 V HA -0.244 -3.912 4.120 -12.980 0.000 0.247 131 V C 2.158 178.257 176.094 0.008 0.000 1.051 131 V CA 2.058 64.351 62.300 -0.011 0.000 1.036 131 V CB -0.844 30.979 31.823 -0.001 0.000 0.654 131 V HN 0.582 nan 8.190 nan 0.000 0.451 132 N N -0.187 118.537 118.700 0.041 0.000 2.354 132 N HA 0.040 -3.008 4.740 -12.980 0.000 0.179 132 N C 1.800 177.411 175.510 0.168 0.000 1.021 132 N CA 0.898 53.998 53.050 0.084 0.000 0.887 132 N CB 0.064 38.597 38.487 0.076 0.000 0.974 132 N HN 0.401 nan 8.380 nan 0.000 0.437 133 L N 0.809 122.121 121.223 0.148 0.000 2.109 133 L HA 0.010 -3.438 4.340 -12.980 0.000 0.207 133 L C 2.213 179.154 176.870 0.118 0.000 1.086 133 L CA 0.517 55.482 54.840 0.208 0.000 0.760 133 L CB -0.323 41.842 42.059 0.177 0.000 0.910 133 L HN 0.054 nan 8.230 nan 0.000 0.437 134 A N -0.291 122.484 122.820 -0.075 0.000 2.248 134 A HA -0.150 -3.618 4.320 -12.980 0.000 0.210 134 A C 2.092 179.651 177.584 -0.042 0.000 1.174 134 A CA 1.209 53.036 52.037 -0.350 0.000 0.750 134 A CB -0.278 18.436 19.000 -0.477 0.000 0.780 134 A HN 0.357 nan 8.150 nan 0.000 0.478 135 K N 0.385 120.846 120.400 0.102 0.000 2.276 135 K HA 0.057 -3.411 4.320 -12.980 0.000 0.198 135 K C 1.054 177.790 176.600 0.227 0.000 1.052 135 K CA 0.518 56.895 56.287 0.150 0.000 0.984 135 K CB 0.126 32.686 32.500 0.100 0.000 0.836 135 K HN 0.510 nan 8.250 nan 0.000 0.490 136 S N 1.237 117.136 115.700 0.332 0.000 2.537 136 S HA -0.114 -3.432 4.470 -12.980 0.000 0.280 136 S C 1.137 175.957 174.600 0.367 0.000 1.335 136 S CA -0.132 58.347 58.200 0.465 0.000 1.025 136 S CB 0.956 64.588 63.200 0.720 0.000 0.836 136 S HN 0.285 nan 8.310 nan 0.000 0.523 137 R N 0.693 121.406 120.500 0.355 0.000 2.094 137 R HA -0.180 -3.628 4.340 -12.980 0.000 0.239 137 R C 2.117 178.588 176.300 0.286 0.000 1.137 137 R CA 2.090 58.346 56.100 0.259 0.000 0.943 137 R CB -0.692 29.745 30.300 0.228 0.000 0.850 137 R HN 0.892 nan 8.270 nan 0.000 0.433 138 W N 0.720 122.117 121.300 0.162 0.000 2.277 138 W HA -0.348 4.340 4.660 0.047 0.000 0.327 138 W C 2.002 178.594 176.519 0.122 0.000 1.284 138 W CA 2.197 59.611 57.345 0.116 0.000 1.277 138 W CB -1.198 28.312 29.460 0.082 0.000 1.141 138 W HN 0.263 nan 8.180 nan 0.000 0.482 139 Y N 1.726 121.983 120.300 -0.071 0.000 2.133 139 Y HA -0.248 -3.515 4.550 -13.027 0.000 0.287 139 Y C 2.384 178.205 175.900 -0.132 0.000 1.134 139 Y CA 2.683 60.622 58.100 -0.268 0.000 1.133 139 Y CB -1.062 37.291 38.460 -0.178 0.000 0.987 139 Y HN -0.084 nan 8.280 nan 0.000 0.502 140 N N 0.010 118.647 118.700 -0.105 0.000 2.166 140 N HA -0.168 -3.216 4.740 -12.980 0.000 0.186 140 N C 1.723 177.133 175.510 -0.166 0.000 1.019 140 N CA 1.497 54.453 53.050 -0.157 0.000 0.856 140 N CB -0.371 38.122 38.487 0.010 0.000 0.993 140 N HN 0.525 nan 8.380 nan 0.000 0.426 141 Q N -0.594 119.157 119.800 -0.082 0.000 2.137 141 Q HA 0.095 -3.353 4.340 -12.980 0.000 0.198 141 Q C 0.305 176.251 176.000 -0.090 0.000 0.960 141 Q CA 0.664 56.433 55.803 -0.056 0.000 0.847 141 Q CB 0.266 29.011 28.738 0.013 0.000 0.915 141 Q HN 0.308 nan 8.270 nan 0.000 0.448 142 c N 1.502 120.020 118.600 -0.137 0.000 3.163 142 c HA 0.276 -2.942 4.570 -12.980 0.000 0.228 142 c C -1.598 172.312 174.090 -0.300 0.000 1.593 142 c CA -1.060 55.190 56.329 -0.131 0.000 1.489 142 c CB 0.074 42.603 42.510 0.032 0.000 2.294 142 c HN 0.278 nan 8.230 nan 0.000 0.508 143 P HA -0.067 nan 4.420 nan 0.000 0.219 143 P C 1.010 178.127 177.300 -0.306 0.000 1.150 143 P CA 1.563 64.300 63.100 -0.604 0.000 0.814 143 P CB 0.259 31.597 31.700 -0.604 0.000 0.787 144 D N -1.073 119.220 120.400 -0.179 0.000 2.271 144 D HA 0.011 -3.137 4.640 -12.980 0.000 0.206 144 D C 1.970 178.239 176.300 -0.053 0.000 0.967 144 D CA 0.493 54.437 54.000 -0.094 0.000 0.867 144 D CB -0.049 40.712 40.800 -0.066 0.000 0.960 144 D HN 0.129 nan 8.370 nan 0.000 0.509 145 R N 0.326 120.804 120.500 -0.037 0.000 2.236 145 R HA 0.076 -3.372 4.340 -12.980 0.000 0.208 145 R C 1.729 178.058 176.300 0.048 0.000 1.036 145 R CA 0.650 56.787 56.100 0.061 0.000 1.001 145 R CB 0.276 30.664 30.300 0.148 0.000 0.896 145 R HN 0.037 nan 8.270 nan 0.000 0.464 146 A N 0.959 123.669 122.820 -0.183 0.000 2.013 146 A HA -0.022 -3.489 4.320 -12.980 0.000 0.204 146 A C 1.700 179.165 177.584 -0.199 0.000 1.262 146 A CA 0.287 52.040 52.037 -0.473 0.000 0.800 146 A CB -0.019 18.233 19.000 -1.247 0.000 0.909 146 A HN 0.288 nan 8.150 nan 0.000 0.472 147 K N 0.378 120.756 120.400 -0.038 0.000 2.077 147 K HA -0.245 -3.713 4.320 -12.980 0.000 0.213 147 K C 1.862 178.442 176.600 -0.032 0.000 1.051 147 K CA 1.928 58.242 56.287 0.045 0.000 0.929 147 K CB -0.411 32.129 32.500 0.068 0.000 0.715 147 K HN 0.353 nan 8.250 nan 0.000 0.451 148 R N 0.779 121.232 120.500 -0.077 0.000 2.115 148 R HA 0.001 -3.447 4.340 -12.980 0.000 0.226 148 R C 2.428 178.742 176.300 0.025 0.000 1.100 148 R CA 1.049 57.044 56.100 -0.176 0.000 0.980 148 R CB -0.255 29.685 30.300 -0.600 0.000 0.875 148 R HN 0.073 nan 8.270 nan 0.000 0.445 149 V N 1.286 121.282 119.914 0.137 0.000 2.295 149 V HA -0.236 -3.904 4.120 -12.980 0.000 0.246 149 V C 2.209 178.394 176.094 0.152 0.000 1.049 149 V CA 1.726 64.141 62.300 0.191 0.000 1.024 149 V CB -0.386 31.670 31.823 0.388 0.000 0.648 149 V HN 0.229 nan 8.190 nan 0.000 0.447 150 I N 0.238 120.912 120.570 0.174 0.000 2.226 150 I HA -0.233 -3.851 4.170 -12.980 0.000 0.245 150 I C 2.568 178.765 176.117 0.133 0.000 1.100 150 I CA 1.898 63.324 61.300 0.211 0.000 1.374 150 I CB -0.686 37.321 38.000 0.012 0.000 1.057 150 I HN 0.302 nan 8.210 nan 0.000 0.413 151 T N -0.244 114.332 114.554 0.037 0.000 2.788 151 T HA -0.164 -3.602 4.350 -12.980 0.000 0.268 151 T C 1.893 176.595 174.700 0.003 0.000 1.044 151 T CA 1.935 64.041 62.100 0.009 0.000 1.139 151 T CB -0.365 68.488 68.868 -0.026 0.000 0.867 151 T HN 0.365 nan 8.240 nan 0.000 0.454 152 T N 1.532 116.077 114.554 -0.015 0.000 2.821 152 T HA -0.003 -3.441 4.350 -12.980 0.000 0.267 152 T C 1.499 176.080 174.700 -0.199 0.000 1.046 152 T CA 0.820 62.842 62.100 -0.129 0.000 1.139 152 T CB -0.409 68.363 68.868 -0.160 0.000 0.871 152 T HN 0.261 nan 8.240 nan 0.000 0.454 153 F N 1.371 121.266 119.950 -0.090 0.000 2.186 153 F HA 0.098 -3.203 4.527 -13.047 0.000 0.299 153 F C 2.504 178.223 175.800 -0.134 0.000 1.090 153 F CA 0.574 58.506 58.000 -0.113 0.000 1.307 153 F CB -0.348 38.674 39.000 0.037 0.000 1.019 153 F HN -0.010 nan 8.300 nan 0.000 0.489 154 R N -0.051 120.538 120.500 0.147 0.000 2.066 154 R HA -0.144 -3.592 4.340 -12.980 0.000 0.232 154 R C 2.082 178.355 176.300 -0.046 0.000 1.131 154 R CA 2.154 58.319 56.100 0.107 0.000 0.955 154 R CB -0.389 29.966 30.300 0.092 0.000 0.851 154 R HN 0.404 nan 8.270 nan 0.000 0.432 155 T N -4.507 109.976 114.554 -0.119 0.000 3.034 155 T HA 0.208 -3.230 4.350 -12.980 0.000 0.248 155 T C 1.356 175.896 174.700 -0.266 0.000 1.040 155 T CA 0.548 62.561 62.100 -0.145 0.000 1.107 155 T CB 0.512 69.327 68.868 -0.088 0.000 0.932 155 T HN 0.394 nan 8.240 nan 0.000 0.474 156 G N 1.911 110.498 108.800 -0.355 0.000 2.143 156 G HA2 -0.221 -4.049 3.960 -12.980 0.000 0.248 156 G HA3 -0.221 -4.049 3.960 -12.980 0.000 0.248 156 G C 0.251 174.928 174.900 -0.372 0.000 0.991 156 G CA 0.758 45.593 45.100 -0.441 0.000 0.689 156 G HN 1.194 nan 8.290 nan 0.000 0.522 157 T N -4.604 109.775 114.554 -0.292 0.000 2.905 157 T HA 0.590 -2.847 4.350 -12.980 0.000 0.283 157 T C 0.604 175.168 174.700 -0.227 0.000 1.031 157 T CA -0.370 61.597 62.100 -0.221 0.000 1.002 157 T CB 1.432 70.261 68.868 -0.065 0.000 1.200 157 T HN 0.250 nan 8.240 nan 0.000 0.560 158 W N -0.086 121.211 121.300 -0.006 0.000 3.278 158 W HA 0.219 -2.911 4.660 -12.984 0.000 0.308 158 W C 1.090 177.666 176.519 0.095 0.000 1.253 158 W CA -0.526 56.848 57.345 0.049 0.000 1.759 158 W CB 0.211 29.680 29.460 0.015 0.000 1.093 158 W HN 0.721 nan 8.180 nan 0.000 0.648 159 D N 0.690 121.231 120.400 0.235 0.000 2.190 159 D HA -0.205 -3.353 4.640 -12.980 0.000 0.200 159 D C 2.215 178.586 176.300 0.117 0.000 0.992 159 D CA 1.579 55.667 54.000 0.148 0.000 0.854 159 D CB -0.549 40.295 40.800 0.074 0.000 0.936 159 D HN 0.170 nan 8.370 nan 0.000 0.462 160 A N -0.346 122.538 122.820 0.107 0.000 2.076 160 A HA -0.182 -3.650 4.320 -12.980 0.000 0.220 160 A C 1.283 178.765 177.584 -0.170 0.000 1.160 160 A CA 1.011 53.016 52.037 -0.053 0.000 0.653 160 A CB -0.605 18.318 19.000 -0.129 0.000 0.801 160 A HN 0.305 nan 8.150 nan 0.000 0.455 161 Y N -0.922 119.450 120.300 0.118 0.000 2.467 161 Y HA 0.233 -3.015 4.550 -12.996 0.000 0.250 161 Y C 1.158 177.078 175.900 0.034 0.000 1.155 161 Y CA -0.162 57.990 58.100 0.086 0.000 1.249 161 Y CB 0.382 38.918 38.460 0.127 0.000 1.146 161 Y HN 0.114 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.484 120.400 0.139 0.000 2.780 162 K HA 0.000 -3.468 4.320 -12.980 0.000 0.191 162 K CA 0.000 56.335 56.287 0.080 0.000 0.838 162 K CB 0.000 32.549 32.500 0.082 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543