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 1nu4_1_B DATA FIRST_RESID 6 DATA SEQUENCE TRPNHTIYIN NLNEKIKKDE LKKSLHAIFS RFGQILDILV SRSLKMRGQA DATA SEQUENCE FVIFKEVSSA TNALRSMQGF PFYDKPMRIQ YAKTDSDIIA KMK 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.758 174.700 0.097 0.000 1.109 6 T CA 0.000 62.185 62.100 0.143 0.000 1.349 6 T CB 0.000 68.936 68.868 0.113 0.000 0.612 7 R N 2.113 122.612 120.500 -0.001 0.000 2.221 7 R HA 0.652 4.992 4.340 0.001 0.000 0.327 7 R C -2.812 173.224 176.300 -0.441 0.000 1.033 7 R CA -1.341 54.676 56.100 -0.137 0.000 0.887 7 R CB 0.135 30.382 30.300 -0.089 0.000 1.057 7 R HN 0.379 nan 8.270 nan 0.000 0.455 8 P HA 0.005 nan 4.420 nan 0.000 0.263 8 P C -0.742 176.120 177.300 -0.730 0.000 1.168 8 P CA 0.526 62.903 63.100 -1.206 0.000 0.759 8 P CB 0.325 31.700 31.700 -0.542 0.000 0.782 9 N N 1.251 119.541 118.700 -0.683 0.000 2.525 9 N HA 0.156 4.896 4.740 0.001 0.000 0.270 9 N C 0.385 175.912 175.510 0.028 0.000 1.321 9 N CA -0.470 52.493 53.050 -0.145 0.000 0.797 9 N CB 0.844 39.339 38.487 0.012 0.000 1.529 9 N HN 0.289 nan 8.380 nan 0.000 0.491 10 H N -0.555 118.558 119.070 0.072 0.000 2.502 10 H HA 0.170 4.726 4.556 0.001 0.000 0.283 10 H C -0.046 175.422 175.328 0.234 0.000 1.015 10 H CA 1.078 57.214 56.048 0.146 0.000 1.298 10 H CB 0.341 30.166 29.762 0.106 0.000 1.411 10 H HN 0.283 nan 8.280 nan 0.000 0.556 11 T N 2.165 116.914 114.554 0.325 0.000 2.823 11 T HA 0.469 4.819 4.350 0.001 0.000 0.279 11 T C 0.204 175.095 174.700 0.318 0.000 0.998 11 T CA -0.808 61.465 62.100 0.287 0.000 0.994 11 T CB 1.480 70.486 68.868 0.230 0.000 0.960 11 T HN 0.189 nan 8.240 nan 0.000 0.448 12 I N 0.412 121.122 120.570 0.233 0.000 2.460 12 I HA 0.671 4.842 4.170 0.001 0.000 0.298 12 I C -1.136 175.039 176.117 0.097 0.000 0.989 12 I CA -1.332 60.045 61.300 0.129 0.000 1.173 12 I CB 1.305 39.279 38.000 -0.044 0.000 1.338 12 I HN 0.523 nan 8.210 nan 0.000 0.456 13 Y N 6.785 127.029 120.300 -0.093 0.000 2.331 13 Y HA 0.699 5.251 4.550 0.002 0.000 0.338 13 Y C -1.081 174.630 175.900 -0.314 0.000 0.976 13 Y CA -1.298 56.594 58.100 -0.346 0.000 1.137 13 Y CB 1.027 39.351 38.460 -0.227 0.000 1.172 13 Y HN 0.522 nan 8.280 nan 0.000 0.478 14 I N 7.922 127.983 120.570 -0.848 0.000 2.378 14 I HA 0.380 4.551 4.170 0.001 0.000 0.291 14 I C -0.680 174.955 176.117 -0.803 0.000 0.992 14 I CA -0.731 60.167 61.300 -0.670 0.000 1.154 14 I CB 1.427 39.204 38.000 -0.371 0.000 1.315 14 I HN 0.710 nan 8.210 nan 0.000 0.448 15 N N 4.157 122.490 118.700 -0.612 0.000 3.038 15 N HA 0.355 5.096 4.740 0.001 0.000 0.307 15 N C -0.146 175.268 175.510 -0.160 0.000 1.441 15 N CA -0.950 51.860 53.050 -0.400 0.000 0.772 15 N CB 0.698 38.937 38.487 -0.414 0.000 1.651 15 N HN 0.566 nan 8.380 nan 0.000 0.593 16 N N -1.804 116.851 118.700 -0.074 0.000 2.776 16 N HA -0.141 4.599 4.740 0.001 0.000 0.249 16 N C -1.459 174.075 175.510 0.040 0.000 1.111 16 N CA 0.491 53.535 53.050 -0.009 0.000 0.711 16 N CB -1.559 36.923 38.487 -0.007 0.000 1.065 16 N HN 0.566 nan 8.380 nan 0.000 0.556 17 L N 0.147 121.398 121.223 0.046 0.000 2.375 17 L HA 0.299 4.640 4.340 0.001 0.000 0.271 17 L C 1.147 178.071 176.870 0.090 0.000 1.107 17 L CA -0.782 54.138 54.840 0.133 0.000 0.806 17 L CB 0.601 42.743 42.059 0.139 0.000 1.146 17 L HN 0.224 nan 8.230 nan 0.000 0.447 18 N N 2.061 120.821 118.700 0.100 0.000 2.429 18 N HA -0.068 4.673 4.740 0.001 0.000 0.271 18 N C 0.503 175.995 175.510 -0.029 0.000 1.272 18 N CA 0.355 53.415 53.050 0.016 0.000 0.921 18 N CB 0.647 39.119 38.487 -0.025 0.000 1.128 18 N HN 0.583 nan 8.380 nan 0.000 0.481 19 E N 2.542 122.732 120.200 -0.016 0.000 2.516 19 E HA -0.077 4.273 4.350 0.001 0.000 0.199 19 E C 0.517 177.091 176.600 -0.043 0.000 1.069 19 E CA 0.556 56.944 56.400 -0.020 0.000 0.876 19 E CB 0.317 30.015 29.700 -0.003 0.000 0.843 19 E HN 0.580 nan 8.360 nan 0.000 0.530 20 K N 0.330 120.687 120.400 -0.071 0.000 2.367 20 K HA 0.110 4.431 4.320 0.001 0.000 0.194 20 K C 0.315 176.835 176.600 -0.133 0.000 1.027 20 K CA -0.014 56.224 56.287 -0.083 0.000 1.075 20 K CB 0.726 33.184 32.500 -0.070 0.000 0.845 20 K HN 0.010 nan 8.250 nan 0.000 0.529 21 I N 2.512 122.960 120.570 -0.204 0.000 2.474 21 I HA 0.071 4.242 4.170 0.001 0.000 0.287 21 I C 0.368 176.386 176.117 -0.164 0.000 1.048 21 I CA -0.502 60.621 61.300 -0.294 0.000 1.383 21 I CB 0.740 38.382 38.000 -0.596 0.000 1.412 21 I HN -0.044 nan 8.210 nan 0.000 0.531 22 K N 5.053 125.376 120.400 -0.128 0.000 2.451 22 K HA -0.047 4.274 4.320 0.001 0.000 0.280 22 K C 1.197 177.775 176.600 -0.037 0.000 1.020 22 K CA -0.053 56.196 56.287 -0.062 0.000 1.008 22 K CB 0.982 33.457 32.500 -0.042 0.000 0.917 22 K HN 0.466 nan 8.250 nan 0.000 0.478 23 K N 2.909 123.303 120.400 -0.009 0.000 2.089 23 K HA -0.281 4.039 4.320 0.001 0.000 0.210 23 K C 0.741 177.363 176.600 0.036 0.000 1.048 23 K CA 2.045 58.344 56.287 0.019 0.000 0.926 23 K CB 0.134 32.649 32.500 0.025 0.000 0.714 23 K HN 0.542 nan 8.250 nan 0.000 0.448 24 D N 0.094 120.510 120.400 0.027 0.000 2.149 24 D HA -0.154 4.486 4.640 0.001 0.000 0.201 24 D C 1.809 178.141 176.300 0.053 0.000 0.972 24 D CA 0.981 55.004 54.000 0.037 0.000 0.835 24 D CB -0.022 40.792 40.800 0.024 0.000 0.966 24 D HN 0.475 nan 8.370 nan 0.000 0.476 25 E N 0.257 120.480 120.200 0.038 0.000 2.106 25 E HA -0.144 4.207 4.350 0.001 0.000 0.192 25 E C 2.125 178.796 176.600 0.119 0.000 0.984 25 E CA 0.252 56.688 56.400 0.060 0.000 0.806 25 E CB 0.062 29.768 29.700 0.010 0.000 0.750 25 E HN 0.037 nan 8.360 nan 0.000 0.458 26 L N 1.562 122.837 121.223 0.087 0.000 2.027 26 L HA -0.149 4.191 4.340 0.001 0.000 0.206 26 L C 1.974 179.003 176.870 0.265 0.000 1.074 26 L CA 1.873 56.828 54.840 0.190 0.000 0.745 26 L CB -0.307 41.824 42.059 0.120 0.000 0.898 26 L HN -0.047 nan 8.230 nan 0.000 0.433 27 K N -0.206 120.301 120.400 0.177 0.000 2.063 27 K HA -0.209 4.112 4.320 0.001 0.000 0.208 27 K C 2.273 178.999 176.600 0.209 0.000 1.048 27 K CA 2.059 58.451 56.287 0.174 0.000 0.928 27 K CB -0.387 32.182 32.500 0.115 0.000 0.713 27 K HN 0.448 nan 8.250 nan 0.000 0.442 28 K N 1.007 121.516 120.400 0.181 0.000 2.057 28 K HA -0.075 4.245 4.320 0.001 0.000 0.206 28 K C 2.124 178.874 176.600 0.250 0.000 1.050 28 K CA 1.929 58.321 56.287 0.176 0.000 0.935 28 K CB -0.923 31.648 32.500 0.118 0.000 0.715 28 K HN 0.092 nan 8.250 nan 0.000 0.439 29 S N 0.693 116.582 115.700 0.314 0.000 2.368 29 S HA 0.022 4.492 4.470 0.001 0.000 0.224 29 S C 2.055 176.903 174.600 0.415 0.000 1.029 29 S CA 1.179 59.619 58.200 0.400 0.000 0.988 29 S CB -0.245 63.294 63.200 0.565 0.000 0.838 29 S HN 0.441 nan 8.310 nan 0.000 0.462 30 L N 0.720 122.197 121.223 0.424 0.000 2.083 30 L HA -0.141 4.199 4.340 0.001 0.000 0.209 30 L C 2.616 179.677 176.870 0.318 0.000 1.083 30 L CA 1.313 56.352 54.840 0.332 0.000 0.752 30 L CB -0.599 41.637 42.059 0.294 0.000 0.899 30 L HN 0.447 nan 8.230 nan 0.000 0.433 31 H N 0.350 119.537 119.070 0.195 0.000 2.357 31 H HA -0.113 4.444 4.556 0.001 0.000 0.301 31 H C 2.121 177.525 175.328 0.126 0.000 1.082 31 H CA 1.581 57.718 56.048 0.149 0.000 1.342 31 H CB 0.338 30.161 29.762 0.102 0.000 1.389 31 H HN 0.309 nan 8.280 nan 0.000 0.511 32 A N 1.495 124.465 122.820 0.250 0.000 1.902 32 A HA -0.120 4.201 4.320 0.001 0.000 0.217 32 A C 2.549 180.135 177.584 0.003 0.000 1.181 32 A CA 1.367 53.490 52.037 0.143 0.000 0.623 32 A CB -0.465 18.615 19.000 0.133 0.000 0.818 32 A HN 0.353 nan 8.150 nan 0.000 0.443 33 I N -1.578 118.960 120.570 -0.053 0.000 2.162 33 I HA -0.131 4.040 4.170 0.001 0.000 0.238 33 I C 2.159 178.112 176.117 -0.273 0.000 1.076 33 I CA 1.413 62.538 61.300 -0.291 0.000 1.353 33 I CB -1.556 36.084 38.000 -0.600 0.000 1.063 33 I HN 0.310 nan 8.210 nan 0.000 0.408 34 F N 1.530 121.526 119.950 0.076 0.000 2.558 34 F HA -0.074 4.451 4.527 -0.002 0.000 0.298 34 F C 2.750 178.701 175.800 0.253 0.000 1.119 34 F CA 0.896 59.074 58.000 0.298 0.000 1.451 34 F CB -0.836 38.295 39.000 0.218 0.000 1.091 34 F HN 0.111 nan 8.300 nan 0.000 0.563 35 S N 1.148 116.898 115.700 0.084 0.000 2.469 35 S HA -0.209 4.261 4.470 0.001 0.000 0.238 35 S C 1.941 176.545 174.600 0.006 0.000 0.998 35 S CA 0.734 58.923 58.200 -0.018 0.000 0.957 35 S CB -0.749 62.314 63.200 -0.228 0.000 0.764 35 S HN 0.620 nan 8.310 nan 0.000 0.514 36 R N -0.432 119.991 120.500 -0.129 0.000 2.307 36 R HA 0.168 4.509 4.340 0.001 0.000 0.199 36 R C 0.719 176.736 176.300 -0.472 0.000 1.000 36 R CA 0.584 56.483 56.100 -0.336 0.000 1.023 36 R CB -0.538 29.452 30.300 -0.518 0.000 0.908 36 R HN 0.487 nan 8.270 nan 0.000 0.473 37 F N 0.663 120.639 119.950 0.045 0.000 2.746 37 F HA 0.428 4.956 4.527 0.002 0.000 0.297 37 F C 1.272 177.022 175.800 -0.083 0.000 1.113 37 F CA 0.600 58.573 58.000 -0.045 0.000 1.367 37 F CB 1.074 40.017 39.000 -0.096 0.000 1.111 37 F HN 0.291 nan 8.300 nan 0.000 0.590 38 G N -0.409 108.520 108.800 0.216 0.000 2.327 38 G HA2 0.264 4.225 3.960 0.001 0.000 0.291 38 G HA3 0.264 4.225 3.960 0.001 0.000 0.291 38 G C -1.832 173.260 174.900 0.320 0.000 1.290 38 G CA -1.008 44.219 45.100 0.212 0.000 0.857 38 G HN -0.170 nan 8.290 nan 0.000 0.520 39 Q N 0.495 120.463 119.800 0.281 0.000 2.337 39 Q HA 0.579 4.919 4.340 0.001 0.000 0.255 39 Q C 0.024 176.155 176.000 0.218 0.000 0.997 39 Q CA -0.215 55.713 55.803 0.209 0.000 0.925 39 Q CB 0.320 29.147 28.738 0.148 0.000 1.212 39 Q HN 0.422 nan 8.270 nan 0.000 0.436 40 I N 6.120 126.743 120.570 0.089 0.000 2.416 40 I HA -0.011 4.160 4.170 0.001 0.000 0.288 40 I C 0.756 176.869 176.117 -0.006 0.000 1.051 40 I CA -0.057 61.185 61.300 -0.096 0.000 1.375 40 I CB 0.766 38.644 38.000 -0.203 0.000 1.407 40 I HN 0.707 nan 8.210 nan 0.000 0.516 41 L N 4.188 125.393 121.223 -0.031 0.000 2.298 41 L HA 0.228 4.569 4.340 0.001 0.000 0.209 41 L C 0.150 177.018 176.870 -0.005 0.000 1.084 41 L CA 0.660 55.503 54.840 0.006 0.000 0.816 41 L CB -0.038 42.028 42.059 0.011 0.000 0.967 41 L HN 0.632 nan 8.230 nan 0.000 0.460 42 D N -1.254 119.123 120.400 -0.039 0.000 2.706 42 D HA 0.425 5.065 4.640 0.001 0.000 0.227 42 D C -1.431 174.849 176.300 -0.034 0.000 1.233 42 D CA -0.349 53.641 54.000 -0.017 0.000 0.768 42 D CB 1.947 42.738 40.800 -0.014 0.000 1.490 42 D HN -0.147 nan 8.370 nan 0.000 0.458 43 I N 2.639 123.217 120.570 0.013 0.000 2.447 43 I HA 0.364 4.535 4.170 0.001 0.000 0.287 43 I C -0.676 175.480 176.117 0.066 0.000 1.023 43 I CA -0.723 60.594 61.300 0.027 0.000 1.083 43 I CB 1.554 39.591 38.000 0.061 0.000 1.245 43 I HN 0.216 nan 8.210 nan 0.000 0.434 44 L N 7.290 128.579 121.223 0.111 0.000 2.298 44 L HA 0.648 4.988 4.340 0.001 0.000 0.284 44 L C -0.738 176.242 176.870 0.183 0.000 1.013 44 L CA -0.769 54.158 54.840 0.145 0.000 0.824 44 L CB 1.646 43.803 42.059 0.163 0.000 1.221 44 L HN 0.257 nan 8.230 nan 0.000 0.418 45 V N 1.765 121.757 119.914 0.130 0.000 2.735 45 V HA 0.451 4.572 4.120 0.001 0.000 0.310 45 V C -0.306 175.848 176.094 0.100 0.000 1.061 45 V CA -0.479 61.892 62.300 0.118 0.000 0.913 45 V CB 2.298 34.177 31.823 0.094 0.000 1.005 45 V HN 0.757 nan 8.190 nan 0.000 0.428 46 S N 2.687 118.447 115.700 0.100 0.000 2.473 46 S HA 0.462 4.933 4.470 0.001 0.000 0.307 46 S C 0.547 175.181 174.600 0.057 0.000 1.094 46 S CA -0.657 57.590 58.200 0.079 0.000 1.070 46 S CB 1.347 64.603 63.200 0.093 0.000 1.019 46 S HN 0.767 nan 8.310 nan 0.000 0.480 47 R N 2.536 123.062 120.500 0.042 0.000 2.310 47 R HA 0.116 4.456 4.340 0.001 0.000 0.202 47 R C 0.468 176.784 176.300 0.028 0.000 0.933 47 R CA 0.198 56.316 56.100 0.030 0.000 1.054 47 R CB -0.135 30.178 30.300 0.022 0.000 0.985 47 R HN 0.697 nan 8.270 nan 0.000 0.489 48 S N -0.055 115.666 115.700 0.035 0.000 2.580 48 S HA -0.000 4.470 4.470 0.001 0.000 0.274 48 S C 1.283 175.903 174.600 0.033 0.000 1.329 48 S CA -0.806 57.413 58.200 0.032 0.000 1.036 48 S CB 1.330 64.551 63.200 0.035 0.000 0.919 48 S HN 0.252 nan 8.310 nan 0.000 0.515 49 L N 2.784 124.023 121.223 0.026 0.000 1.957 49 L HA -0.103 4.238 4.340 0.001 0.000 0.228 49 L C 2.579 179.469 176.870 0.033 0.000 1.086 49 L CA 3.056 57.911 54.840 0.025 0.000 0.796 49 L CB -1.502 40.569 42.059 0.020 0.000 0.900 49 L HN 0.921 nan 8.230 nan 0.000 0.439 50 K N -0.994 119.427 120.400 0.035 0.000 2.665 50 K HA 0.034 4.354 4.320 0.001 0.000 0.196 50 K C 1.146 177.783 176.600 0.061 0.000 1.021 50 K CA 1.517 57.829 56.287 0.043 0.000 1.066 50 K CB -0.862 31.661 32.500 0.038 0.000 0.849 50 K HN 0.535 nan 8.250 nan 0.000 0.500 51 M N -0.406 119.233 119.600 0.065 0.000 2.327 51 M HA 0.291 4.772 4.480 0.001 0.000 0.365 51 M C 0.064 176.413 176.300 0.081 0.000 0.992 51 M CA -0.202 55.153 55.300 0.091 0.000 0.985 51 M CB 0.373 33.035 32.600 0.102 0.000 1.673 51 M HN 0.230 nan 8.290 nan 0.000 0.586 52 R N 0.008 120.542 120.500 0.057 0.000 2.707 52 R HA 0.412 4.752 4.340 0.001 0.000 0.270 52 R C 1.185 177.508 176.300 0.038 0.000 1.083 52 R CA 1.073 57.199 56.100 0.042 0.000 1.182 52 R CB 0.302 30.618 30.300 0.027 0.000 1.084 52 R HN 0.473 nan 8.270 nan 0.000 0.528 53 G N 0.491 109.308 108.800 0.027 0.000 2.168 53 G HA2 -0.302 3.658 3.960 0.001 0.000 0.263 53 G HA3 -0.302 3.658 3.960 0.001 0.000 0.263 53 G C -0.204 174.687 174.900 -0.015 0.000 0.977 53 G CA 0.924 46.035 45.100 0.017 0.000 0.659 53 G HN 0.647 nan 8.290 nan 0.000 0.533 54 Q N -1.505 118.287 119.800 -0.013 0.000 2.495 54 Q HA 0.879 5.219 4.340 0.001 0.000 0.287 54 Q C -0.607 175.342 176.000 -0.085 0.000 1.078 54 Q CA -0.649 55.090 55.803 -0.106 0.000 0.793 54 Q CB 2.217 30.953 28.738 -0.004 0.000 1.459 54 Q HN 1.625 nan 8.270 nan 0.000 0.422 55 A N 0.603 123.272 122.820 -0.252 0.000 2.586 55 A HA 0.737 5.057 4.320 0.001 0.000 0.291 55 A C -2.071 175.301 177.584 -0.352 0.000 1.062 55 A CA -0.718 51.236 52.037 -0.139 0.000 0.666 55 A CB 1.228 20.202 19.000 -0.042 0.000 1.281 55 A HN 0.550 nan 8.150 nan 0.000 0.421 56 F N 0.079 120.040 119.950 0.019 0.000 2.551 56 F HA 0.651 5.181 4.527 0.006 0.000 0.316 56 F C -0.075 175.661 175.800 -0.107 0.000 1.089 56 F CA -0.710 57.289 58.000 -0.002 0.000 0.915 56 F CB 2.598 41.627 39.000 0.048 0.000 1.186 56 F HN 0.326 nan 8.300 nan 0.000 0.456 57 V N 4.595 124.488 119.914 -0.035 0.000 2.444 57 V HA 0.440 4.560 4.120 0.001 0.000 0.294 57 V C -0.280 175.663 176.094 -0.252 0.000 1.022 57 V CA -0.704 61.435 62.300 -0.268 0.000 0.850 57 V CB 1.791 33.252 31.823 -0.603 0.000 0.992 57 V HN 0.543 nan 8.190 nan 0.000 0.426 58 I N 5.300 125.728 120.570 -0.237 0.000 2.321 58 I HA 0.464 4.635 4.170 0.001 0.000 0.291 58 I C -0.671 175.326 176.117 -0.200 0.000 0.998 58 I CA -0.143 61.094 61.300 -0.106 0.000 1.227 58 I CB 1.074 39.058 38.000 -0.026 0.000 1.368 58 I HN 0.390 nan 8.210 nan 0.000 0.466 59 F N 4.686 124.699 119.950 0.104 0.000 2.440 59 F HA 0.320 4.847 4.527 -0.001 0.000 0.328 59 F C 1.350 177.257 175.800 0.178 0.000 1.070 59 F CA -0.587 57.481 58.000 0.113 0.000 1.011 59 F CB 1.109 40.166 39.000 0.095 0.000 1.226 59 F HN 0.353 nan 8.300 nan 0.000 0.491 60 K N 0.346 120.963 120.400 0.361 0.000 2.097 60 K HA -0.027 4.294 4.320 0.001 0.000 0.205 60 K C -0.116 176.693 176.600 0.347 0.000 1.050 60 K CA 1.551 58.006 56.287 0.280 0.000 0.938 60 K CB 0.095 32.707 32.500 0.186 0.000 0.718 60 K HN 0.417 nan 8.250 nan 0.000 0.442 61 E N -0.470 119.878 120.200 0.248 0.000 2.238 61 E HA 0.121 4.472 4.350 0.001 0.000 0.267 61 E C 0.772 177.316 176.600 -0.092 0.000 0.887 61 E CA -0.386 56.052 56.400 0.063 0.000 0.769 61 E CB 1.985 31.705 29.700 0.033 0.000 1.187 61 E HN -0.187 nan 8.360 nan 0.000 0.416 62 V N 1.568 121.296 119.914 -0.311 0.000 2.490 62 V HA -0.253 3.867 4.120 0.001 0.000 0.250 62 V C 2.241 178.252 176.094 -0.138 0.000 1.061 62 V CA 2.392 64.519 62.300 -0.289 0.000 1.064 62 V CB -0.720 30.897 31.823 -0.343 0.000 0.670 62 V HN 0.715 nan 8.190 nan 0.000 0.461 63 S N -0.037 115.594 115.700 -0.115 0.000 2.399 63 S HA -0.200 4.270 4.470 0.001 0.000 0.231 63 S C 2.023 176.544 174.600 -0.131 0.000 1.022 63 S CA 1.687 59.836 58.200 -0.085 0.000 0.983 63 S CB -0.538 62.628 63.200 -0.056 0.000 0.803 63 S HN 0.538 nan 8.310 nan 0.000 0.480 64 S N 2.429 118.007 115.700 -0.203 0.000 2.368 64 S HA 0.162 4.632 4.470 0.001 0.000 0.224 64 S C 2.352 176.498 174.600 -0.758 0.000 1.029 64 S CA 0.917 58.865 58.200 -0.420 0.000 0.988 64 S CB -0.795 62.130 63.200 -0.457 0.000 0.838 64 S HN 0.783 nan 8.310 nan 0.000 0.462 65 A N 1.467 123.943 122.820 -0.573 0.000 1.902 65 A HA -0.097 4.224 4.320 0.001 0.000 0.217 65 A C 2.314 179.797 177.584 -0.168 0.000 1.181 65 A CA 1.965 53.814 52.037 -0.314 0.000 0.623 65 A CB -1.267 17.823 19.000 0.150 0.000 0.818 65 A HN 0.468 nan 8.150 nan 0.000 0.443 66 T N 0.276 114.796 114.554 -0.056 0.000 2.777 66 T HA -0.136 4.215 4.350 0.001 0.000 0.266 66 T C 1.987 176.599 174.700 -0.146 0.000 1.040 66 T CA 1.522 63.611 62.100 -0.018 0.000 1.141 66 T CB -0.391 68.522 68.868 0.075 0.000 0.868 66 T HN 0.567 nan 8.240 nan 0.000 0.444 67 N N 1.388 119.989 118.700 -0.166 0.000 2.188 67 N HA 0.003 4.743 4.740 0.001 0.000 0.184 67 N C 1.922 177.179 175.510 -0.422 0.000 1.018 67 N CA 1.397 54.358 53.050 -0.149 0.000 0.858 67 N CB -0.471 38.027 38.487 0.018 0.000 0.989 67 N HN 0.369 nan 8.380 nan 0.000 0.426 68 A N 0.879 123.300 122.820 -0.665 0.000 1.877 68 A HA -0.092 4.229 4.320 0.001 0.000 0.216 68 A C 2.375 179.661 177.584 -0.497 0.000 1.186 68 A CA 1.234 52.661 52.037 -1.016 0.000 0.620 68 A CB -0.927 17.789 19.000 -0.473 0.000 0.822 68 A HN 0.430 nan 8.150 nan 0.000 0.443 69 L N -0.762 120.258 121.223 -0.337 0.000 2.017 69 L HA -0.172 4.168 4.340 0.001 0.000 0.208 69 L C 2.653 179.389 176.870 -0.224 0.000 1.073 69 L CA 1.611 56.286 54.840 -0.274 0.000 0.745 69 L CB -0.231 41.591 42.059 -0.394 0.000 0.894 69 L HN 0.340 nan 8.230 nan 0.000 0.432 70 R N -1.168 119.205 120.500 -0.211 0.000 2.189 70 R HA -0.018 4.323 4.340 0.001 0.000 0.218 70 R C 2.119 178.356 176.300 -0.106 0.000 1.074 70 R CA 1.166 57.186 56.100 -0.134 0.000 0.991 70 R CB -0.052 30.191 30.300 -0.094 0.000 0.883 70 R HN 0.353 nan 8.270 nan 0.000 0.457 71 S N -0.072 115.528 115.700 -0.167 0.000 2.468 71 S HA 0.125 4.596 4.470 0.001 0.000 0.226 71 S C 1.474 176.026 174.600 -0.080 0.000 1.051 71 S CA 0.517 58.663 58.200 -0.090 0.000 0.943 71 S CB 0.355 63.546 63.200 -0.015 0.000 0.810 71 S HN 0.120 nan 8.310 nan 0.000 0.509 72 M N 1.141 120.638 119.600 -0.171 0.000 2.428 72 M HA 0.305 4.786 4.480 0.001 0.000 0.239 72 M C 0.363 176.674 176.300 0.018 0.000 1.121 72 M CA 0.074 55.312 55.300 -0.104 0.000 1.019 72 M CB -1.126 31.329 32.600 -0.240 0.000 1.485 72 M HN 0.163 nan 8.290 nan 0.000 0.484 73 Q N 1.386 121.177 119.800 -0.015 0.000 2.263 73 Q HA 0.315 4.656 4.340 0.001 0.000 0.289 73 Q C 1.176 177.203 176.000 0.044 0.000 1.061 73 Q CA 1.715 57.516 55.803 -0.003 0.000 0.927 73 Q CB 0.049 28.765 28.738 -0.037 0.000 1.154 73 Q HN 0.684 nan 8.270 nan 0.000 0.378 74 G N 3.643 112.473 108.800 0.051 0.000 2.162 74 G HA2 -0.341 3.619 3.960 0.001 0.000 0.260 74 G HA3 -0.341 3.619 3.960 0.001 0.000 0.260 74 G C -0.080 174.871 174.900 0.084 0.000 0.976 74 G CA 0.089 45.219 45.100 0.051 0.000 0.655 74 G HN 0.689 nan 8.290 nan 0.000 0.533 75 F N 2.462 122.405 119.950 -0.013 0.000 2.578 75 F HA 0.490 5.021 4.527 0.006 0.000 0.376 75 F C -1.668 174.162 175.800 0.050 0.000 1.085 75 F CA -1.749 56.250 58.000 -0.001 0.000 1.260 75 F CB 0.837 39.812 39.000 -0.041 0.000 1.095 75 F HN -0.045 nan 8.300 nan 0.000 0.573 76 P HA 0.003 nan 4.420 nan 0.000 0.268 76 P C -1.239 175.816 177.300 -0.409 0.000 1.282 76 P CA 0.446 63.260 63.100 -0.477 0.000 0.880 76 P CB -0.176 31.234 31.700 -0.482 0.000 0.971 77 F N 5.014 124.867 119.950 -0.161 0.000 2.427 77 F HA 0.332 4.856 4.527 -0.005 0.000 0.348 77 F C -0.142 175.701 175.800 0.071 0.000 1.125 77 F CA -1.007 57.000 58.000 0.011 0.000 0.989 77 F CB 0.392 39.528 39.000 0.226 0.000 1.165 77 F HN 0.256 nan 8.300 nan 0.000 0.442 78 Y N 5.370 125.491 120.300 -0.298 0.000 3.168 78 Y HA -0.302 4.245 4.550 -0.004 0.000 0.207 78 Y C 0.849 176.678 175.900 -0.118 0.000 1.280 78 Y CA 1.059 59.002 58.100 -0.260 0.000 1.235 78 Y CB -1.678 36.568 38.460 -0.356 0.000 1.370 78 Y HN 0.757 nan 8.280 nan 0.000 0.537 79 D N -2.172 118.224 120.400 -0.007 0.000 3.079 79 D HA -0.216 4.425 4.640 0.001 0.000 0.214 79 D C 0.022 176.329 176.300 0.011 0.000 1.145 79 D CA 1.527 55.521 54.000 -0.009 0.000 0.958 79 D CB -0.716 40.087 40.800 0.005 0.000 1.117 79 D HN 0.591 nan 8.370 nan 0.000 0.416 80 K N 0.415 120.845 120.400 0.049 0.000 2.482 80 K HA 0.376 4.697 4.320 0.001 0.000 0.251 80 K C -2.696 173.950 176.600 0.077 0.000 0.936 80 K CA -1.571 54.752 56.287 0.060 0.000 0.791 80 K CB 3.103 35.655 32.500 0.088 0.000 1.213 80 K HN -0.202 nan 8.250 nan 0.000 0.428 81 P HA 0.056 nan 4.420 nan 0.000 0.276 81 P C -0.508 176.833 177.300 0.069 0.000 1.243 81 P CA -0.001 63.121 63.100 0.036 0.000 0.768 81 P CB 0.566 32.270 31.700 0.007 0.000 0.856 82 M N 3.950 123.616 119.600 0.110 0.000 2.245 82 M HA 0.130 4.611 4.480 0.001 0.000 0.344 82 M C 0.971 177.280 176.300 0.014 0.000 1.170 82 M CA 0.681 56.027 55.300 0.078 0.000 1.135 82 M CB 0.155 32.810 32.600 0.091 0.000 1.574 82 M HN 0.110 nan 8.290 nan 0.000 0.452 83 R N 4.024 124.498 120.500 -0.044 0.000 2.393 83 R HA 0.672 5.013 4.340 0.001 0.000 0.315 83 R C -1.046 175.169 176.300 -0.143 0.000 0.952 83 R CA -0.377 55.678 56.100 -0.075 0.000 0.842 83 R CB 0.899 31.154 30.300 -0.076 0.000 1.163 83 R HN 0.711 nan 8.270 nan 0.000 0.450 84 I N 2.321 122.817 120.570 -0.122 0.000 2.608 84 I HA 0.416 4.587 4.170 0.001 0.000 0.295 84 I C -0.112 175.921 176.117 -0.141 0.000 1.049 84 I CA -0.808 60.394 61.300 -0.163 0.000 1.063 84 I CB 2.235 40.147 38.000 -0.148 0.000 1.248 84 I HN 0.298 nan 8.210 nan 0.000 0.424 85 Q N 3.089 122.823 119.800 -0.109 0.000 2.565 85 Q HA 0.489 4.829 4.340 0.001 0.000 0.294 85 Q C -1.711 174.283 176.000 -0.010 0.000 1.005 85 Q CA -1.017 54.749 55.803 -0.062 0.000 0.771 85 Q CB 2.453 31.249 28.738 0.095 0.000 1.486 85 Q HN 0.347 nan 8.270 nan 0.000 0.422 86 Y N 0.724 121.071 120.300 0.078 0.000 2.336 86 Y HA 0.384 4.936 4.550 0.004 0.000 0.331 86 Y C 0.562 176.545 175.900 0.139 0.000 1.211 86 Y CA -0.223 57.931 58.100 0.090 0.000 1.346 86 Y CB 0.635 39.130 38.460 0.057 0.000 1.271 86 Y HN 0.660 nan 8.280 nan 0.000 0.538 87 A N 2.379 125.415 122.820 0.360 0.000 2.386 87 A HA 0.475 4.796 4.320 0.001 0.000 0.248 87 A C 1.306 178.999 177.584 0.182 0.000 1.082 87 A CA -0.013 52.212 52.037 0.313 0.000 0.789 87 A CB 0.050 19.279 19.000 0.382 0.000 1.025 87 A HN 0.929 nan 8.150 nan 0.000 0.490 88 K N 1.037 121.499 120.400 0.104 0.000 2.432 88 K HA 0.110 4.430 4.320 0.001 0.000 0.196 88 K C 1.140 177.753 176.600 0.022 0.000 1.038 88 K CA 1.392 57.708 56.287 0.048 0.000 0.986 88 K CB -1.025 31.480 32.500 0.008 0.000 0.782 88 K HN 0.972 nan 8.250 nan 0.000 0.485 89 T N 0.236 114.801 114.554 0.017 0.000 2.788 89 T HA 0.328 4.678 4.350 0.001 0.000 0.333 89 T C 0.072 174.769 174.700 -0.005 0.000 1.090 89 T CA 0.962 63.051 62.100 -0.019 0.000 1.094 89 T CB -0.013 68.825 68.868 -0.051 0.000 0.999 89 T HN 0.680 nan 8.240 nan 0.000 0.549 90 D N 0.920 121.308 120.400 -0.020 0.000 2.668 90 D HA 0.516 5.156 4.640 0.001 0.000 0.247 90 D C 0.268 176.553 176.300 -0.025 0.000 1.268 90 D CA 0.130 54.121 54.000 -0.014 0.000 0.842 90 D CB 0.286 41.077 40.800 -0.014 0.000 1.399 90 D HN 0.499 nan 8.370 nan 0.000 0.530 91 S N -0.421 115.260 115.700 -0.032 0.000 4.403 91 S HA 0.432 4.902 4.470 0.001 0.000 0.183 91 S C 1.650 176.210 174.600 -0.066 0.000 1.070 91 S CA 2.269 60.440 58.200 -0.048 0.000 1.145 91 S CB 0.065 63.228 63.200 -0.061 0.000 1.585 91 S HN 1.812 nan 8.310 nan 0.000 0.634 92 D N 0.431 120.772 120.400 -0.099 0.000 3.099 92 D HA -0.136 4.504 4.640 0.001 0.000 0.213 92 D C 0.806 177.013 176.300 -0.156 0.000 1.121 92 D CA 0.990 54.876 54.000 -0.190 0.000 0.951 92 D CB -2.660 38.007 40.800 -0.221 0.000 1.102 92 D HN 0.531 nan 8.370 nan 0.000 0.423 93 I N -0.197 120.311 120.570 -0.103 0.000 2.179 93 I HA -0.150 4.021 4.170 0.001 0.000 0.242 93 I C 2.927 178.997 176.117 -0.080 0.000 1.088 93 I CA 1.941 63.194 61.300 -0.078 0.000 1.357 93 I CB -0.286 37.678 38.000 -0.061 0.000 1.051 93 I HN 0.536 nan 8.210 nan 0.000 0.409 94 I N 0.886 121.406 120.570 -0.084 0.000 2.286 94 I HA -0.279 3.892 4.170 0.001 0.000 0.248 94 I C 2.747 178.817 176.117 -0.078 0.000 1.115 94 I CA 1.366 62.624 61.300 -0.069 0.000 1.392 94 I CB -0.511 37.452 38.000 -0.062 0.000 1.065 94 I HN 0.189 nan 8.210 nan 0.000 0.418 95 A N 0.928 123.664 122.820 -0.141 0.000 2.014 95 A HA -0.155 4.165 4.320 0.001 0.000 0.218 95 A C 2.553 180.070 177.584 -0.112 0.000 1.163 95 A CA 1.987 53.920 52.037 -0.173 0.000 0.652 95 A CB -0.630 18.066 19.000 -0.508 0.000 0.808 95 A HN 0.405 nan 8.150 nan 0.000 0.449 96 K N -1.309 119.027 120.400 -0.106 0.000 2.186 96 K HA 0.214 4.535 4.320 0.001 0.000 0.202 96 K C 1.602 178.182 176.600 -0.033 0.000 1.052 96 K CA 1.475 57.726 56.287 -0.060 0.000 0.965 96 K CB -0.500 31.965 32.500 -0.058 0.000 0.746 96 K HN 0.406 nan 8.250 nan 0.000 0.457 97 M N 0.666 120.245 119.600 -0.035 0.000 2.495 97 M HA 0.265 4.745 4.480 0.001 0.000 0.237 97 M C -0.153 176.141 176.300 -0.011 0.000 1.131 97 M CA 0.548 55.836 55.300 -0.021 0.000 1.032 97 M CB -0.110 32.476 32.600 -0.024 0.000 1.513 97 M HN 0.255 nan 8.290 nan 0.000 0.488 98 K N 0.000 120.394 120.400 -0.010 0.000 2.780 98 K HA 0.000 4.321 4.320 0.001 0.000 0.191 98 K CA 0.000 56.290 56.287 0.005 0.000 0.838 98 K CB 0.000 32.502 32.500 0.004 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543