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 1n36_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.281 177.300 -0.032 0.000 1.155 2 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 2 P CB 0.000 31.667 31.700 -0.055 0.000 0.726 3 I N 1.897 122.449 120.570 -0.029 0.000 2.331 3 I HA 0.448 4.618 4.170 0.000 0.000 0.292 3 I C 0.666 176.771 176.117 -0.020 0.000 0.998 3 I CA -0.109 61.177 61.300 -0.023 0.000 1.267 3 I CB 1.395 39.381 38.000 -0.024 0.000 1.386 3 I HN 0.389 nan 8.210 nan 0.000 0.476 4 T N 3.059 117.603 114.554 -0.016 0.000 2.837 4 T HA 0.371 4.721 4.350 0.000 0.000 0.285 4 T C 1.062 175.756 174.700 -0.011 0.000 0.984 4 T CA -0.680 61.412 62.100 -0.013 0.000 1.049 4 T CB 1.006 69.868 68.868 -0.010 0.000 0.947 4 T HN 0.600 nan 8.240 nan 0.000 0.472 5 K N 1.585 121.979 120.400 -0.011 0.000 2.032 5 K HA -0.225 4.095 4.320 0.000 0.000 0.218 5 K C 2.401 178.997 176.600 -0.006 0.000 1.054 5 K CA 2.295 58.577 56.287 -0.009 0.000 0.941 5 K CB -0.171 32.324 32.500 -0.008 0.000 0.720 5 K HN 0.867 nan 8.250 nan 0.000 0.449 6 E N 1.336 121.534 120.200 -0.004 0.000 2.065 6 E HA -0.306 4.044 4.350 0.000 0.000 0.201 6 E C 1.988 178.588 176.600 0.001 0.000 1.016 6 E CA 1.759 58.158 56.400 -0.001 0.000 0.818 6 E CB -0.640 29.059 29.700 -0.000 0.000 0.749 6 E HN 0.554 nan 8.360 nan 0.000 0.453 7 E N 1.884 122.083 120.200 -0.001 0.000 2.070 7 E HA -0.269 4.081 4.350 0.000 0.000 0.197 7 E C 2.266 178.867 176.600 0.001 0.000 1.004 7 E CA 1.695 58.096 56.400 0.001 0.000 0.805 7 E CB -0.109 29.589 29.700 -0.003 0.000 0.744 7 E HN 0.283 nan 8.360 nan 0.000 0.451 8 K N 0.258 120.655 120.400 -0.006 0.000 1.971 8 K HA -0.320 4.000 4.320 0.000 0.000 0.221 8 K C 2.361 178.958 176.600 -0.004 0.000 1.050 8 K CA 2.098 58.378 56.287 -0.012 0.000 0.967 8 K CB -0.319 32.171 32.500 -0.018 0.000 0.733 8 K HN -0.011 nan 8.250 nan 0.000 0.445 9 Q N 1.250 121.048 119.800 -0.002 0.000 2.191 9 Q HA -0.358 3.982 4.340 0.000 0.000 0.219 9 Q C 1.740 177.751 176.000 0.019 0.000 1.044 9 Q CA 2.962 58.767 55.803 0.004 0.000 0.933 9 Q CB -0.618 28.123 28.738 0.005 0.000 1.049 9 Q HN 0.414 nan 8.270 nan 0.000 0.424 10 K N -0.587 119.828 120.400 0.025 0.000 2.044 10 K HA -0.237 4.083 4.320 0.000 0.000 0.224 10 K C 1.728 178.379 176.600 0.085 0.000 1.056 10 K CA 2.901 59.215 56.287 0.045 0.000 0.962 10 K CB -1.247 31.277 32.500 0.041 0.000 0.730 10 K HN 0.193 nan 8.250 nan 0.000 0.453 11 V N 0.567 120.533 119.914 0.087 0.000 2.287 11 V HA -0.248 3.872 4.120 0.000 0.000 0.248 11 V C 2.451 178.649 176.094 0.174 0.000 1.053 11 V CA 2.207 64.596 62.300 0.148 0.000 1.027 11 V CB -0.652 31.148 31.823 -0.037 0.000 0.646 11 V HN 0.339 nan 8.190 nan 0.000 0.447 12 I N -0.064 120.535 120.570 0.048 0.000 2.208 12 I HA -0.229 3.941 4.170 0.000 0.000 0.245 12 I C 2.313 178.466 176.117 0.061 0.000 1.097 12 I CA 1.599 62.917 61.300 0.030 0.000 1.363 12 I CB -0.687 37.306 38.000 -0.013 0.000 1.051 12 I HN 0.312 nan 8.210 nan 0.000 0.413 13 Q N 0.632 120.465 119.800 0.055 0.000 2.282 13 Q HA -0.098 4.242 4.340 0.000 0.000 0.205 13 Q C 1.225 177.257 176.000 0.055 0.000 0.915 13 Q CA 0.426 56.251 55.803 0.036 0.000 0.949 13 Q CB 0.278 29.030 28.738 0.022 0.000 1.035 13 Q HN 0.553 nan 8.270 nan 0.000 0.484 14 E N -1.519 118.761 120.200 0.133 0.000 2.508 14 E HA 0.099 4.449 4.350 0.000 0.000 0.217 14 E C 0.183 176.783 176.600 -0.000 0.000 0.896 14 E CA 0.335 56.797 56.400 0.103 0.000 1.118 14 E CB 0.284 30.120 29.700 0.227 0.000 1.133 14 E HN 0.242 nan 8.360 nan 0.000 0.526 15 F N 0.658 120.580 119.950 -0.046 0.000 2.549 15 F HA 0.505 5.032 4.527 0.000 0.000 0.275 15 F C 0.909 176.662 175.800 -0.078 0.000 0.990 15 F CA 0.171 58.142 58.000 -0.049 0.000 1.274 15 F CB -0.605 38.370 39.000 -0.042 0.000 1.064 15 F HN -0.038 nan 8.300 nan 0.000 0.715 16 A N 2.122 124.979 122.820 0.061 0.000 2.538 16 A HA -0.193 4.127 4.320 0.000 0.000 0.282 16 A C 1.452 178.945 177.584 -0.152 0.000 0.945 16 A CA 0.174 52.120 52.037 -0.153 0.000 1.041 16 A CB -0.393 18.447 19.000 -0.267 0.000 0.791 16 A HN 0.478 nan 8.150 nan 0.000 0.445 17 R N 0.931 121.367 120.500 -0.105 0.000 2.388 17 R HA -0.105 4.236 4.340 0.000 0.000 0.233 17 R C 0.017 176.430 176.300 0.187 0.000 1.156 17 R CA 1.552 57.689 56.100 0.062 0.000 1.036 17 R CB -0.753 29.651 30.300 0.173 0.000 0.847 17 R HN 0.901 nan 8.270 nan 0.000 0.483 18 F N -3.502 116.468 119.950 0.034 0.000 2.773 18 F HA 0.483 5.010 4.527 -0.000 0.000 0.314 18 F C -3.184 172.632 175.800 0.026 0.000 1.160 18 F CA -3.633 54.381 58.000 0.024 0.000 0.920 18 F CB 0.687 39.700 39.000 0.023 0.000 1.323 18 F HN -0.350 nan 8.300 nan 0.000 0.457 19 P HA 0.385 nan 4.420 nan 0.000 0.271 19 P C 0.566 177.979 177.300 0.189 0.000 1.226 19 P CA 1.334 64.517 63.100 0.139 0.000 0.765 19 P CB 1.002 32.786 31.700 0.141 0.000 0.835 20 G N 2.512 111.316 108.800 0.006 0.000 2.213 20 G HA2 -0.214 3.746 3.960 0.000 0.000 0.236 20 G HA3 -0.214 3.746 3.960 0.000 0.000 0.236 20 G C 0.143 174.960 174.900 -0.139 0.000 0.991 20 G CA -0.143 44.976 45.100 0.031 0.000 0.629 20 G HN 0.642 nan 8.290 nan 0.000 0.517 21 D N 1.102 121.096 120.400 -0.678 0.000 2.382 21 D HA 0.459 5.099 4.640 0.000 0.000 0.259 21 D C 1.434 177.523 176.300 -0.352 0.000 1.224 21 D CA 1.224 54.669 54.000 -0.925 0.000 0.894 21 D CB 0.944 40.785 40.800 -1.599 0.000 1.127 21 D HN 0.352 nan 8.370 nan 0.000 0.487 22 T N 0.224 114.675 114.554 -0.172 0.000 2.989 22 T HA 0.187 4.537 4.350 0.000 0.000 0.250 22 T C 1.474 176.137 174.700 -0.061 0.000 0.981 22 T CA 0.499 62.544 62.100 -0.091 0.000 0.980 22 T CB -0.115 68.725 68.868 -0.047 0.000 1.133 22 T HN 0.272 nan 8.240 nan 0.000 0.489 23 G N 2.111 110.889 108.800 -0.037 0.000 3.371 23 G HA2 0.340 4.300 3.960 0.000 0.000 0.248 23 G HA3 0.340 4.300 3.960 0.000 0.000 0.248 23 G C 0.553 175.453 174.900 -0.001 0.000 1.161 23 G CA 0.292 45.383 45.100 -0.014 0.000 0.796 23 G HN 0.709 nan 8.290 nan 0.000 0.539 24 S N -0.898 114.795 115.700 -0.012 0.000 2.614 24 S HA 0.248 4.718 4.470 0.000 0.000 0.265 24 S C 1.616 176.239 174.600 0.039 0.000 1.303 24 S CA 0.570 58.787 58.200 0.029 0.000 1.000 24 S CB 1.247 64.457 63.200 0.017 0.000 0.935 24 S HN 0.034 nan 8.310 nan 0.000 0.551 25 T N 2.479 117.087 114.554 0.089 0.000 2.569 25 T HA -0.130 4.220 4.350 0.000 0.000 0.263 25 T C 1.566 176.309 174.700 0.071 0.000 1.074 25 T CA 2.180 64.342 62.100 0.104 0.000 1.176 25 T CB -0.917 68.065 68.868 0.190 0.000 0.863 25 T HN 0.803 nan 8.240 nan 0.000 0.410 26 E N 0.643 120.903 120.200 0.101 0.000 2.055 26 E HA -0.157 4.193 4.350 0.000 0.000 0.209 26 E C 2.317 178.914 176.600 -0.005 0.000 1.036 26 E CA 1.403 57.874 56.400 0.117 0.000 0.849 26 E CB -0.992 28.847 29.700 0.232 0.000 0.767 26 E HN 0.230 nan 8.360 nan 0.000 0.461 27 V N 0.760 120.680 119.914 0.010 0.000 2.370 27 V HA -0.353 3.767 4.120 0.000 0.000 0.252 27 V C 2.342 178.347 176.094 -0.148 0.000 1.068 27 V CA 2.194 64.444 62.300 -0.084 0.000 1.061 27 V CB -0.556 31.238 31.823 -0.048 0.000 0.656 27 V HN 0.305 nan 8.190 nan 0.000 0.455 28 Q N -0.884 118.867 119.800 -0.082 0.000 2.062 28 Q HA -0.103 4.237 4.340 0.000 0.000 0.196 28 Q C 2.399 178.346 176.000 -0.087 0.000 0.967 28 Q CA 1.563 57.322 55.803 -0.073 0.000 0.832 28 Q CB -0.102 28.617 28.738 -0.032 0.000 0.899 28 Q HN 0.574 nan 8.270 nan 0.000 0.442 29 V N 1.219 121.093 119.914 -0.067 0.000 2.220 29 V HA -0.327 3.793 4.120 0.000 0.000 0.246 29 V C 2.332 178.339 176.094 -0.145 0.000 1.049 29 V CA 1.963 64.226 62.300 -0.062 0.000 1.003 29 V CB -1.231 30.583 31.823 -0.014 0.000 0.634 29 V HN 0.424 nan 8.190 nan 0.000 0.444 30 A N 0.062 122.713 122.820 -0.281 0.000 1.859 30 A HA -0.331 3.989 4.320 0.000 0.000 0.218 30 A C 2.289 179.670 177.584 -0.338 0.000 1.242 30 A CA 2.707 54.451 52.037 -0.489 0.000 0.661 30 A CB -1.084 17.143 19.000 -1.289 0.000 0.842 30 A HN 0.530 nan 8.150 nan 0.000 0.455 31 L N -0.862 120.164 121.223 -0.329 0.000 2.058 31 L HA -0.289 4.051 4.340 0.000 0.000 0.226 31 L C 2.582 179.376 176.870 -0.128 0.000 1.089 31 L CA 2.437 57.161 54.840 -0.194 0.000 0.799 31 L CB -0.340 41.632 42.059 -0.145 0.000 0.900 31 L HN 0.614 nan 8.230 nan 0.000 0.442 32 L N -0.668 120.490 121.223 -0.109 0.000 1.970 32 L HA -0.288 4.052 4.340 0.000 0.000 0.212 32 L C 2.520 179.354 176.870 -0.060 0.000 1.071 32 L CA 2.427 57.226 54.840 -0.067 0.000 0.751 32 L CB -0.587 41.441 42.059 -0.051 0.000 0.889 32 L HN 0.417 nan 8.230 nan 0.000 0.432 33 T N 0.443 114.954 114.554 -0.072 0.000 2.751 33 T HA -0.294 4.056 4.350 0.000 0.000 0.268 33 T C 1.543 176.219 174.700 -0.041 0.000 1.045 33 T CA 1.737 63.807 62.100 -0.050 0.000 1.142 33 T CB -0.526 68.305 68.868 -0.061 0.000 0.851 33 T HN 0.232 nan 8.240 nan 0.000 0.474 34 L N 1.340 122.528 121.223 -0.059 0.000 1.910 34 L HA -0.108 4.232 4.340 0.000 0.000 0.221 34 L C 2.500 179.358 176.870 -0.020 0.000 1.084 34 L CA 1.766 56.582 54.840 -0.040 0.000 0.779 34 L CB -0.668 41.360 42.059 -0.052 0.000 0.888 34 L HN 0.078 nan 8.230 nan 0.000 0.432 35 R N -0.382 120.105 120.500 -0.022 0.000 2.259 35 R HA -0.311 4.029 4.340 0.000 0.000 0.247 35 R C 2.112 178.416 176.300 0.007 0.000 1.114 35 R CA 2.568 58.663 56.100 -0.008 0.000 0.926 35 R CB -1.354 28.939 30.300 -0.011 0.000 0.937 35 R HN 0.481 nan 8.270 nan 0.000 0.434 36 I N 0.788 121.362 120.570 0.006 0.000 2.109 36 I HA -0.445 3.725 4.170 0.000 0.000 0.233 36 I C 2.141 178.275 176.117 0.029 0.000 1.005 36 I CA 2.108 63.421 61.300 0.020 0.000 1.294 36 I CB -0.673 37.336 38.000 0.014 0.000 1.005 36 I HN 0.368 nan 8.210 nan 0.000 0.392 37 N N -0.140 118.572 118.700 0.020 0.000 2.049 37 N HA -0.261 4.479 4.740 0.000 0.000 0.198 37 N C 1.946 177.475 175.510 0.032 0.000 1.030 37 N CA 1.352 54.417 53.050 0.025 0.000 0.870 37 N CB -0.100 38.396 38.487 0.016 0.000 1.045 37 N HN 0.258 nan 8.380 nan 0.000 0.434 38 R N 1.267 121.782 120.500 0.024 0.000 2.148 38 R HA -0.155 4.185 4.340 0.000 0.000 0.230 38 R C 2.347 178.681 176.300 0.056 0.000 1.120 38 R CA 0.990 57.106 56.100 0.028 0.000 0.902 38 R CB -1.484 28.822 30.300 0.010 0.000 0.839 38 R HN 0.350 nan 8.270 nan 0.000 0.431 39 L N 1.276 122.538 121.223 0.064 0.000 2.113 39 L HA -0.336 4.004 4.340 0.000 0.000 0.221 39 L C 2.311 179.249 176.870 0.113 0.000 1.084 39 L CA 1.944 56.848 54.840 0.107 0.000 0.787 39 L CB -0.325 41.788 42.059 0.090 0.000 0.893 39 L HN 0.241 nan 8.230 nan 0.000 0.440 40 S N -0.367 115.383 115.700 0.082 0.000 2.359 40 S HA -0.225 4.245 4.470 0.000 0.000 0.223 40 S C 1.630 176.277 174.600 0.077 0.000 1.039 40 S CA 1.624 59.867 58.200 0.072 0.000 1.042 40 S CB -0.428 62.805 63.200 0.056 0.000 0.915 40 S HN 0.490 nan 8.310 nan 0.000 0.439 41 E N 0.803 121.052 120.200 0.081 0.000 2.171 41 E HA -0.205 4.145 4.350 0.000 0.000 0.197 41 E C 1.766 178.458 176.600 0.154 0.000 0.997 41 E CA 1.161 57.616 56.400 0.092 0.000 0.810 41 E CB -0.656 29.086 29.700 0.069 0.000 0.738 41 E HN 0.796 nan 8.360 nan 0.000 0.467 42 H N -0.250 118.836 119.070 0.026 0.000 2.462 42 H HA 0.079 4.635 4.556 0.000 0.000 0.292 42 H C 1.731 177.094 175.328 0.059 0.000 1.049 42 H CA 0.487 56.537 56.048 0.003 0.000 1.334 42 H CB 0.237 29.967 29.762 -0.053 0.000 1.404 42 H HN 0.087 nan 8.280 nan 0.000 0.544 43 L N 0.109 121.360 121.223 0.047 0.000 2.529 43 L HA 0.001 4.341 4.340 0.000 0.000 0.223 43 L C 2.111 178.988 176.870 0.013 0.000 1.113 43 L CA -0.051 54.768 54.840 -0.036 0.000 0.861 43 L CB 0.038 42.070 42.059 -0.045 0.000 1.012 43 L HN 0.056 nan 8.230 nan 0.000 0.461 44 K N 0.438 120.872 120.400 0.057 0.000 2.057 44 K HA -0.051 4.269 4.320 0.000 0.000 0.206 44 K C 1.935 178.559 176.600 0.040 0.000 1.050 44 K CA 1.085 57.397 56.287 0.042 0.000 0.935 44 K CB -0.303 32.228 32.500 0.052 0.000 0.715 44 K HN 0.154 nan 8.250 nan 0.000 0.439 45 V N 0.590 120.565 119.914 0.103 0.000 2.355 45 V HA -0.126 3.994 4.120 0.000 0.000 0.224 45 V C 0.436 176.504 176.094 -0.044 0.000 1.073 45 V CA 0.799 63.121 62.300 0.037 0.000 1.059 45 V CB -0.931 30.977 31.823 0.141 0.000 0.678 45 V HN 0.240 nan 8.190 nan 0.000 0.479 46 H N 1.340 120.379 119.070 -0.052 0.000 3.432 46 H HA 0.144 4.700 4.556 -0.000 0.000 0.252 46 H C 1.056 176.279 175.328 -0.174 0.000 1.397 46 H CA -0.005 55.971 56.048 -0.120 0.000 1.549 46 H CB -0.691 28.974 29.762 -0.161 0.000 1.699 46 H HN 0.333 nan 8.280 nan 0.000 0.523 47 K N 1.493 121.854 120.400 -0.066 0.000 2.147 47 K HA -0.148 4.172 4.320 0.000 0.000 0.205 47 K C 1.050 177.545 176.600 -0.175 0.000 1.049 47 K CA 1.212 57.446 56.287 -0.089 0.000 0.936 47 K CB 0.218 32.684 32.500 -0.057 0.000 0.722 47 K HN 0.254 nan 8.250 nan 0.000 0.446 48 K N 0.689 120.927 120.400 -0.270 0.000 3.073 48 K HA -0.075 4.245 4.320 0.000 0.000 0.232 48 K C 0.555 176.844 176.600 -0.517 0.000 1.135 48 K CA 0.776 56.659 56.287 -0.673 0.000 1.428 48 K CB -0.495 31.755 32.500 -0.416 0.000 1.921 48 K HN 0.045 nan 8.250 nan 0.000 0.546 49 D N -0.623 119.587 120.400 -0.317 0.000 2.860 49 D HA -0.237 4.403 4.640 0.000 0.000 0.229 49 D C 0.588 176.881 176.300 -0.013 0.000 1.169 49 D CA 0.853 54.775 54.000 -0.129 0.000 0.737 49 D CB -0.972 39.691 40.800 -0.228 0.000 1.080 49 D HN 0.527 nan 8.370 nan 0.000 0.424 50 H N -0.685 118.454 119.070 0.116 0.000 2.368 50 H HA -0.221 4.335 4.556 0.000 0.000 0.292 50 H C 1.624 177.011 175.328 0.099 0.000 1.117 50 H CA 2.070 58.175 56.048 0.094 0.000 1.231 50 H CB -0.822 28.966 29.762 0.042 0.000 1.359 50 H HN 0.592 nan 8.280 nan 0.000 0.490 51 H N -0.051 119.111 119.070 0.152 0.000 2.501 51 H HA -0.090 4.466 4.556 0.000 0.000 0.296 51 H C 2.135 177.510 175.328 0.079 0.000 1.115 51 H CA 1.528 57.633 56.048 0.095 0.000 1.242 51 H CB -0.022 29.776 29.762 0.060 0.000 1.363 51 H HN 0.204 nan 8.280 nan 0.000 0.537 52 S N -1.598 114.211 115.700 0.182 0.000 2.503 52 S HA -0.047 4.423 4.470 0.000 0.000 0.217 52 S C 1.757 176.445 174.600 0.148 0.000 0.999 52 S CA 0.020 58.299 58.200 0.131 0.000 0.914 52 S CB 0.124 63.382 63.200 0.097 0.000 0.782 52 S HN 0.650 nan 8.310 nan 0.000 0.520 53 H N 2.166 121.263 119.070 0.046 0.000 2.276 53 H HA -0.039 4.517 4.556 0.000 0.000 0.301 53 H C 2.525 177.866 175.328 0.022 0.000 1.073 53 H CA 1.595 57.666 56.048 0.039 0.000 1.311 53 H CB -0.032 29.772 29.762 0.069 0.000 1.379 53 H HN 0.249 nan 8.280 nan 0.000 0.494 54 R N 0.492 120.973 120.500 -0.031 0.000 2.115 54 R HA -0.160 4.180 4.340 0.000 0.000 0.239 54 R C 2.630 178.889 176.300 -0.069 0.000 1.133 54 R CA 2.078 58.104 56.100 -0.124 0.000 0.935 54 R CB -1.084 29.171 30.300 -0.075 0.000 0.853 54 R HN 0.443 nan 8.270 nan 0.000 0.433 55 G N 1.349 110.148 108.800 -0.002 0.000 2.545 55 G HA2 -0.343 3.617 3.960 0.000 0.000 0.222 55 G HA3 -0.343 3.617 3.960 0.000 0.000 0.222 55 G C 1.306 176.207 174.900 0.001 0.000 1.126 55 G CA 1.200 46.306 45.100 0.011 0.000 0.754 55 G HN 0.400 nan 8.290 nan 0.000 0.583 56 L N -0.061 121.166 121.223 0.006 0.000 2.007 56 L HA 0.206 4.546 4.340 0.000 0.000 0.205 56 L C 2.560 179.406 176.870 -0.039 0.000 1.073 56 L CA 1.546 56.392 54.840 0.011 0.000 0.744 56 L CB -0.949 41.153 42.059 0.072 0.000 0.898 56 L HN 0.140 nan 8.230 nan 0.000 0.435 57 L N -0.610 120.539 121.223 -0.123 0.000 2.103 57 L HA -0.308 4.032 4.340 0.000 0.000 0.215 57 L C 2.479 179.303 176.870 -0.076 0.000 1.080 57 L CA 2.253 57.007 54.840 -0.143 0.000 0.764 57 L CB -0.413 41.506 42.059 -0.234 0.000 0.890 57 L HN 0.390 nan 8.230 nan 0.000 0.435 58 M N -2.602 116.962 119.600 -0.059 0.000 2.123 58 M HA -0.211 4.269 4.480 0.000 0.000 0.263 58 M C 2.209 178.495 176.300 -0.023 0.000 1.069 58 M CA 1.294 56.572 55.300 -0.036 0.000 1.133 58 M CB -0.433 32.150 32.600 -0.028 0.000 1.356 58 M HN 0.215 nan 8.290 nan 0.000 0.415 59 M N 0.393 119.983 119.600 -0.017 0.000 3.023 59 M HA -0.253 4.227 4.480 0.000 0.000 0.274 59 M C 2.323 178.619 176.300 -0.006 0.000 1.053 59 M CA 1.835 57.130 55.300 -0.008 0.000 1.063 59 M CB -1.562 31.039 32.600 0.001 0.000 1.223 59 M HN 0.151 nan 8.290 nan 0.000 0.530 60 V N 0.520 120.431 119.914 -0.005 0.000 2.243 60 V HA -0.353 3.767 4.120 0.000 0.000 0.258 60 V C 2.544 178.639 176.094 0.002 0.000 1.073 60 V CA 2.558 64.858 62.300 0.001 0.000 1.069 60 V CB -2.011 29.810 31.823 -0.002 0.000 0.681 60 V HN 0.748 nan 8.190 nan 0.000 0.457 61 G N -1.497 107.299 108.800 -0.006 0.000 2.877 61 G HA2 -0.443 3.517 3.960 0.000 0.000 0.211 61 G HA3 -0.443 3.517 3.960 0.000 0.000 0.211 61 G C 1.283 176.185 174.900 0.004 0.000 1.367 61 G CA 1.355 46.453 45.100 -0.003 0.000 0.807 61 G HN 0.506 nan 8.290 nan 0.000 0.666 62 Q N 0.031 119.829 119.800 -0.003 0.000 2.274 62 Q HA -0.250 4.090 4.340 0.000 0.000 0.217 62 Q C 2.403 178.408 176.000 0.008 0.000 1.008 62 Q CA 2.554 58.356 55.803 -0.002 0.000 0.925 62 Q CB -0.338 28.394 28.738 -0.010 0.000 0.957 62 Q HN 0.648 nan 8.270 nan 0.000 0.416 63 R N -0.618 119.888 120.500 0.011 0.000 2.052 63 R HA -0.066 4.274 4.340 0.000 0.000 0.224 63 R C 2.341 178.666 176.300 0.042 0.000 1.165 63 R CA 1.331 57.443 56.100 0.020 0.000 0.939 63 R CB -0.270 30.037 30.300 0.013 0.000 0.834 63 R HN 0.429 nan 8.270 nan 0.000 0.435 64 R N 0.052 120.576 120.500 0.039 0.000 2.249 64 R HA -0.146 4.194 4.340 0.000 0.000 0.230 64 R C 2.076 178.408 176.300 0.053 0.000 1.121 64 R CA 1.474 57.606 56.100 0.053 0.000 0.997 64 R CB -0.361 29.964 30.300 0.041 0.000 0.867 64 R HN 0.104 nan 8.270 nan 0.000 0.465 65 R N 1.438 121.964 120.500 0.043 0.000 2.064 65 R HA 0.013 4.353 4.340 0.000 0.000 0.228 65 R C 2.226 178.573 176.300 0.079 0.000 1.144 65 R CA 1.553 57.680 56.100 0.044 0.000 0.932 65 R CB -0.502 29.812 30.300 0.024 0.000 0.833 65 R HN 0.246 nan 8.270 nan 0.000 0.429 66 L N 0.521 121.792 121.223 0.080 0.000 1.990 66 L HA -0.268 4.072 4.340 0.000 0.000 0.213 66 L C 2.454 179.436 176.870 0.188 0.000 1.072 66 L CA 1.644 56.565 54.840 0.135 0.000 0.755 66 L CB -0.811 41.305 42.059 0.095 0.000 0.889 66 L HN 0.286 nan 8.230 nan 0.000 0.432 67 L N -0.484 120.827 121.223 0.146 0.000 1.997 67 L HA -0.309 4.031 4.340 0.000 0.000 0.216 67 L C 2.852 179.765 176.870 0.071 0.000 1.074 67 L CA 1.710 56.655 54.840 0.176 0.000 0.763 67 L CB -0.752 41.433 42.059 0.210 0.000 0.890 67 L HN 0.332 nan 8.230 nan 0.000 0.434 68 R N -0.579 119.945 120.500 0.039 0.000 2.152 68 R HA -0.230 4.110 4.340 0.000 0.000 0.232 68 R C 2.445 178.726 176.300 -0.032 0.000 1.117 68 R CA 1.639 57.714 56.100 -0.041 0.000 0.981 68 R CB -0.303 29.993 30.300 -0.006 0.000 0.870 68 R HN 0.441 nan 8.270 nan 0.000 0.451 69 Y N 0.323 120.603 120.300 -0.033 0.000 2.337 69 Y HA -0.128 4.422 4.550 0.000 0.000 0.293 69 Y C 1.847 177.733 175.900 -0.024 0.000 1.123 69 Y CA 0.832 58.917 58.100 -0.025 0.000 1.201 69 Y CB -0.152 38.305 38.460 -0.005 0.000 1.011 69 Y HN 0.012 nan 8.280 nan 0.000 0.545 70 L N 0.889 121.965 121.223 -0.245 0.000 1.961 70 L HA -0.193 4.147 4.340 0.000 0.000 0.209 70 L C 2.389 179.093 176.870 -0.277 0.000 1.075 70 L CA 2.290 56.974 54.840 -0.260 0.000 0.749 70 L CB -1.301 40.808 42.059 0.083 0.000 0.890 70 L HN 0.388 nan 8.230 nan 0.000 0.433 71 Q N 0.579 120.190 119.800 -0.314 0.000 2.181 71 Q HA -0.286 4.054 4.340 0.000 0.000 0.205 71 Q C 2.216 178.012 176.000 -0.341 0.000 0.980 71 Q CA 1.843 57.342 55.803 -0.505 0.000 0.862 71 Q CB -0.328 27.600 28.738 -1.351 0.000 0.905 71 Q HN 0.500 nan 8.270 nan 0.000 0.429 72 R N 0.127 120.435 120.500 -0.319 0.000 2.193 72 R HA -0.112 4.228 4.340 0.000 0.000 0.229 72 R C 0.598 176.766 176.300 -0.220 0.000 1.110 72 R CA 1.551 57.509 56.100 -0.237 0.000 0.988 72 R CB 0.188 30.373 30.300 -0.191 0.000 0.871 72 R HN 0.221 nan 8.270 nan 0.000 0.458 73 E N -1.162 118.867 120.200 -0.286 0.000 2.810 73 E HA 0.049 4.399 4.350 0.000 0.000 0.214 73 E C -1.042 175.473 176.600 -0.142 0.000 0.980 73 E CA -0.063 56.209 56.400 -0.213 0.000 1.159 73 E CB 1.082 30.618 29.700 -0.274 0.000 1.047 73 E HN 0.115 nan 8.360 nan 0.000 0.484 74 D N -0.019 120.311 120.400 -0.117 0.000 4.407 74 D HA -0.027 4.613 4.640 0.000 0.000 0.224 74 D C -2.126 174.177 176.300 0.005 0.000 1.474 74 D CA -0.559 53.415 54.000 -0.043 0.000 0.954 74 D CB 0.268 41.051 40.800 -0.027 0.000 1.323 74 D HN -0.064 nan 8.370 nan 0.000 0.911 75 P HA -0.262 nan 4.420 nan 0.000 0.219 75 P C 1.118 178.515 177.300 0.162 0.000 1.147 75 P CA 1.238 64.380 63.100 0.071 0.000 0.821 75 P CB 0.648 32.358 31.700 0.017 0.000 0.771 76 E N 1.054 121.308 120.200 0.090 0.000 1.999 76 E HA -0.143 4.207 4.350 0.000 0.000 0.194 76 E C 2.318 178.969 176.600 0.085 0.000 0.995 76 E CA 1.247 57.692 56.400 0.074 0.000 0.825 76 E CB -0.895 28.831 29.700 0.042 0.000 0.777 76 E HN 0.007 nan 8.360 nan 0.000 0.459 77 R N -0.723 119.823 120.500 0.078 0.000 2.178 77 R HA -0.259 4.081 4.340 0.000 0.000 0.257 77 R C 2.386 178.751 176.300 0.109 0.000 1.163 77 R CA 1.808 57.957 56.100 0.081 0.000 0.981 77 R CB -0.936 29.414 30.300 0.084 0.000 0.878 77 R HN 0.331 nan 8.270 nan 0.000 0.454 78 Y N 1.537 121.840 120.300 0.005 0.000 2.009 78 Y HA -0.325 4.225 4.550 -0.000 0.000 0.260 78 Y C 2.353 178.263 175.900 0.018 0.000 1.118 78 Y CA 1.685 59.790 58.100 0.008 0.000 1.087 78 Y CB -0.655 37.799 38.460 -0.010 0.000 0.970 78 Y HN -0.079 nan 8.280 nan 0.000 0.481 79 R N 0.116 120.555 120.500 -0.102 0.000 2.293 79 R HA -0.393 3.947 4.340 0.000 0.000 0.228 79 R C 2.331 178.530 176.300 -0.168 0.000 1.105 79 R CA 2.148 58.145 56.100 -0.173 0.000 0.860 79 R CB -1.461 28.827 30.300 -0.021 0.000 0.923 79 R HN 0.574 nan 8.270 nan 0.000 0.414 80 A N 1.203 123.979 122.820 -0.072 0.000 1.870 80 A HA -0.285 4.035 4.320 0.000 0.000 0.219 80 A C 2.181 179.729 177.584 -0.060 0.000 1.286 80 A CA 2.107 54.111 52.037 -0.054 0.000 0.682 80 A CB -1.185 17.799 19.000 -0.026 0.000 0.844 80 A HN 0.438 nan 8.150 nan 0.000 0.460 81 L N -0.638 120.570 121.223 -0.026 0.000 1.957 81 L HA -0.251 4.089 4.340 0.000 0.000 0.228 81 L C 2.555 179.395 176.870 -0.049 0.000 1.086 81 L CA 2.418 57.277 54.840 0.031 0.000 0.796 81 L CB -0.430 41.675 42.059 0.076 0.000 0.900 81 L HN 0.657 nan 8.230 nan 0.000 0.439 82 I N -0.172 120.275 120.570 -0.205 0.000 2.381 82 I HA -0.339 3.831 4.170 0.000 0.000 0.255 82 I C 2.394 178.402 176.117 -0.181 0.000 1.140 82 I CA 1.927 63.060 61.300 -0.278 0.000 1.404 82 I CB -0.338 37.230 38.000 -0.719 0.000 1.075 82 I HN 0.574 nan 8.210 nan 0.000 0.433 83 E N 1.414 121.516 120.200 -0.162 0.000 2.371 83 E HA -0.184 4.166 4.350 0.000 0.000 0.194 83 E C 1.761 178.334 176.600 -0.045 0.000 1.012 83 E CA 0.741 57.084 56.400 -0.095 0.000 0.860 83 E CB 0.148 29.796 29.700 -0.087 0.000 0.811 83 E HN 0.588 nan 8.360 nan 0.000 0.502 84 K N -0.008 120.380 120.400 -0.020 0.000 2.067 84 K HA 0.096 4.416 4.320 0.000 0.000 0.203 84 K C 2.383 179.009 176.600 0.042 0.000 1.048 84 K CA 0.695 56.992 56.287 0.017 0.000 0.954 84 K CB 0.130 32.660 32.500 0.050 0.000 0.737 84 K HN 0.063 nan 8.250 nan 0.000 0.444 85 L N -0.085 121.170 121.223 0.053 0.000 2.022 85 L HA 0.078 4.418 4.340 0.000 0.000 0.204 85 L C 0.675 177.553 176.870 0.015 0.000 1.076 85 L CA 0.739 55.606 54.840 0.045 0.000 0.749 85 L CB -0.334 41.748 42.059 0.039 0.000 0.903 85 L HN 0.435 nan 8.230 nan 0.000 0.439 86 G N 0.163 108.959 108.800 -0.005 0.000 3.435 86 G HA2 0.087 4.047 3.960 0.000 0.000 0.683 86 G HA3 0.087 4.047 3.960 0.000 0.000 0.683 86 G C -1.132 173.767 174.900 -0.003 0.000 1.189 86 G CA -0.689 44.405 45.100 -0.010 0.000 1.069 86 G HN 0.057 nan 8.290 nan 0.000 0.508 87 I N 0.668 121.235 120.570 -0.006 0.000 3.747 87 I HA 0.727 4.897 4.170 0.000 0.000 0.292 87 I C 0.581 176.711 176.117 0.021 0.000 1.173 87 I CA -1.031 60.278 61.300 0.014 0.000 1.233 87 I CB 0.373 38.391 38.000 0.029 0.000 1.254 87 I HN 0.786 nan 8.210 nan 0.000 0.419 88 R N 1.577 122.102 120.500 0.042 0.000 2.331 88 R HA 0.088 4.428 4.340 0.000 0.000 0.335 88 R C 0.057 176.377 176.300 0.033 0.000 1.089 88 R CA 0.704 56.834 56.100 0.049 0.000 0.921 88 R CB -2.105 28.229 30.300 0.057 0.000 2.657 88 R HN 1.541 nan 8.270 nan 0.000 0.496 89 G N 0.000 108.818 108.800 0.031 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.114 45.100 0.024 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925