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 2b64_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 0.000 177.285 177.300 -0.024 0.000 1.155 2 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 2 P CB 0.000 31.680 31.700 -0.034 0.000 0.726 3 I N -0.832 119.722 120.570 -0.026 0.000 2.452 3 I HA 0.428 4.598 4.170 0.000 0.000 0.287 3 I C 0.390 176.497 176.117 -0.018 0.000 1.079 3 I CA 0.044 61.332 61.300 -0.021 0.000 1.387 3 I CB -0.152 37.833 38.000 -0.024 0.000 1.404 3 I HN 0.179 nan 8.210 nan 0.000 0.522 4 T N 4.420 118.966 114.554 -0.012 0.000 2.904 4 T HA 0.240 4.590 4.350 0.000 0.000 0.290 4 T C 1.068 175.762 174.700 -0.009 0.000 1.018 4 T CA -0.734 61.360 62.100 -0.010 0.000 1.075 4 T CB 1.276 70.140 68.868 -0.006 0.000 0.986 4 T HN 0.568 nan 8.240 nan 0.000 0.523 5 K N 1.046 121.441 120.400 -0.008 0.000 2.097 5 K HA -0.116 4.204 4.320 0.000 0.000 0.205 5 K C 2.368 178.965 176.600 -0.004 0.000 1.050 5 K CA 1.156 57.439 56.287 -0.008 0.000 0.938 5 K CB 0.058 32.554 32.500 -0.007 0.000 0.718 5 K HN 0.719 nan 8.250 nan 0.000 0.442 6 E N 1.340 121.539 120.200 -0.002 0.000 2.285 6 E HA -0.175 4.175 4.350 0.000 0.000 0.194 6 E C 1.305 177.907 176.600 0.003 0.000 0.997 6 E CA 1.017 57.417 56.400 0.001 0.000 0.845 6 E CB -0.035 29.666 29.700 0.001 0.000 0.782 6 E HN 0.379 nan 8.360 nan 0.000 0.491 7 E N 1.260 121.461 120.200 0.002 0.000 2.072 7 E HA -0.125 4.225 4.350 0.000 0.000 0.191 7 E C 2.079 178.682 176.600 0.005 0.000 0.985 7 E CA 0.905 57.308 56.400 0.005 0.000 0.801 7 E CB -0.013 29.688 29.700 0.002 0.000 0.750 7 E HN 0.188 nan 8.360 nan 0.000 0.452 8 K N 0.615 121.013 120.400 -0.003 0.000 2.057 8 K HA -0.185 4.135 4.320 0.000 0.000 0.207 8 K C 2.252 178.850 176.600 -0.003 0.000 1.049 8 K CA 1.154 57.435 56.287 -0.010 0.000 0.931 8 K CB 0.186 32.676 32.500 -0.016 0.000 0.714 8 K HN 0.010 nan 8.250 nan 0.000 0.440 9 Q N 0.599 120.401 119.800 0.002 0.000 2.123 9 Q HA -0.161 4.179 4.340 0.000 0.000 0.199 9 Q C 1.918 177.929 176.000 0.018 0.000 0.966 9 Q CA 1.575 57.382 55.803 0.007 0.000 0.845 9 Q CB -0.002 28.739 28.738 0.005 0.000 0.907 9 Q HN 0.339 nan 8.270 nan 0.000 0.439 10 K N -0.119 120.294 120.400 0.021 0.000 2.283 10 K HA -0.050 4.270 4.320 0.000 0.000 0.202 10 K C 1.736 178.373 176.600 0.061 0.000 1.048 10 K CA 1.109 57.414 56.287 0.031 0.000 0.948 10 K CB -0.350 32.165 32.500 0.024 0.000 0.742 10 K HN -0.080 nan 8.250 nan 0.000 0.458 11 V N 0.992 120.948 119.914 0.070 0.000 2.407 11 V HA -0.076 4.044 4.120 0.000 0.000 0.245 11 V C 2.250 178.437 176.094 0.156 0.000 1.041 11 V CA 1.390 63.769 62.300 0.130 0.000 1.040 11 V CB -0.328 31.523 31.823 0.047 0.000 0.671 11 V HN 0.290 nan 8.190 nan 0.000 0.455 12 I N -0.307 120.298 120.570 0.058 0.000 2.286 12 I HA -0.230 3.940 4.170 0.000 0.000 0.248 12 I C 2.683 178.829 176.117 0.049 0.000 1.115 12 I CA 1.211 62.532 61.300 0.035 0.000 1.392 12 I CB -0.358 37.641 38.000 -0.003 0.000 1.065 12 I HN 0.305 nan 8.210 nan 0.000 0.418 13 Q N 0.280 120.105 119.800 0.041 0.000 2.119 13 Q HA -0.241 4.099 4.340 0.000 0.000 0.201 13 Q C 2.064 178.077 176.000 0.022 0.000 0.972 13 Q CA 1.431 57.245 55.803 0.020 0.000 0.847 13 Q CB -0.203 28.543 28.738 0.013 0.000 0.903 13 Q HN 0.489 nan 8.270 nan 0.000 0.433 14 E N -0.243 119.996 120.200 0.066 0.000 2.077 14 E HA -0.123 4.227 4.350 0.000 0.000 0.193 14 E C 1.332 177.885 176.600 -0.078 0.000 0.989 14 E CA 1.057 57.460 56.400 0.004 0.000 0.800 14 E CB -0.039 29.694 29.700 0.055 0.000 0.746 14 E HN 0.235 nan 8.360 nan 0.000 0.452 15 F N 0.153 120.066 119.950 -0.063 0.000 2.619 15 F HA 0.351 4.878 4.527 -0.000 0.000 0.293 15 F C 0.888 176.616 175.800 -0.120 0.000 1.119 15 F CA 0.280 58.237 58.000 -0.072 0.000 1.445 15 F CB -0.118 38.847 39.000 -0.058 0.000 1.119 15 F HN -0.079 nan 8.300 nan 0.000 0.573 16 A N 0.805 123.622 122.820 -0.005 0.000 2.520 16 A HA 0.130 4.450 4.320 0.000 0.000 0.245 16 A C 1.332 178.788 177.584 -0.214 0.000 1.072 16 A CA -0.236 51.674 52.037 -0.212 0.000 0.761 16 A CB 0.234 19.098 19.000 -0.226 0.000 1.004 16 A HN 0.435 nan 8.150 nan 0.000 0.499 17 R N 1.117 121.423 120.500 -0.323 0.000 2.161 17 R HA 0.092 4.432 4.340 0.000 0.000 0.213 17 R C -0.570 175.739 176.300 0.015 0.000 1.055 17 R CA 0.837 56.882 56.100 -0.091 0.000 0.996 17 R CB -0.034 30.314 30.300 0.080 0.000 0.901 17 R HN 0.787 nan 8.270 nan 0.000 0.456 18 F N -0.111 119.858 119.950 0.032 0.000 2.529 18 F HA 0.532 5.059 4.527 0.000 0.000 0.320 18 F C -2.741 173.074 175.800 0.026 0.000 1.118 18 F CA -4.056 53.959 58.000 0.025 0.000 0.915 18 F CB 0.732 39.747 39.000 0.025 0.000 1.161 18 F HN -0.345 nan 8.300 nan 0.000 0.445 19 P HA 0.260 nan 4.420 nan 0.000 0.258 19 P C 0.723 178.104 177.300 0.136 0.000 1.214 19 P CA 0.765 63.920 63.100 0.091 0.000 0.872 19 P CB 0.355 32.101 31.700 0.077 0.000 0.890 20 G N 2.564 111.424 108.800 0.101 0.000 2.321 20 G HA2 -0.163 3.797 3.960 0.000 0.000 0.174 20 G HA3 -0.163 3.797 3.960 0.000 0.000 0.174 20 G C -0.037 174.952 174.900 0.149 0.000 1.008 20 G CA -0.555 44.623 45.100 0.131 0.000 0.739 20 G HN 0.492 nan 8.290 nan 0.000 0.502 21 D N 2.385 122.785 120.400 0.000 0.000 2.545 21 D HA 0.306 4.946 4.640 0.000 0.000 0.227 21 D C 2.001 178.270 176.300 -0.051 0.000 1.150 21 D CA 0.754 54.671 54.000 -0.137 0.000 1.046 21 D CB 0.266 40.618 40.800 -0.747 0.000 1.098 21 D HN 0.353 nan 8.370 nan 0.000 0.502 22 T N -0.477 114.094 114.554 0.029 0.000 3.043 22 T HA 0.176 4.526 4.350 0.000 0.000 0.263 22 T C 0.997 175.703 174.700 0.010 0.000 1.094 22 T CA 0.094 62.203 62.100 0.015 0.000 1.127 22 T CB 0.403 69.288 68.868 0.027 0.000 0.905 22 T HN 0.246 nan 8.240 nan 0.000 0.490 23 G N -0.002 108.818 108.800 0.034 0.000 2.704 23 G HA2 0.531 4.491 3.960 0.000 0.000 0.280 23 G HA3 0.531 4.491 3.960 0.000 0.000 0.280 23 G C -1.237 173.699 174.900 0.061 0.000 1.499 23 G CA -0.304 44.814 45.100 0.029 0.000 1.146 23 G HN 0.402 nan 8.290 nan 0.000 0.558 24 S N 0.742 116.467 115.700 0.042 0.000 2.611 24 S HA 0.551 5.021 4.470 0.000 0.000 0.268 24 S C 1.558 176.193 174.600 0.058 0.000 1.156 24 S CA 0.322 58.571 58.200 0.081 0.000 0.817 24 S CB 0.771 64.052 63.200 0.134 0.000 1.122 24 S HN 0.548 nan 8.310 nan 0.000 0.466 25 T N 2.461 117.075 114.554 0.101 0.000 2.680 25 T HA -0.174 4.176 4.350 0.000 0.000 0.268 25 T C 1.393 176.140 174.700 0.078 0.000 1.033 25 T CA 2.176 64.342 62.100 0.111 0.000 1.152 25 T CB -0.502 68.479 68.868 0.189 0.000 0.859 25 T HN 0.664 nan 8.240 nan 0.000 0.452 26 E N 0.755 121.005 120.200 0.084 0.000 2.110 26 E HA -0.051 4.299 4.350 0.000 0.000 0.193 26 E C 2.465 179.045 176.600 -0.032 0.000 0.988 26 E CA 0.718 57.179 56.400 0.103 0.000 0.804 26 E CB -0.699 29.078 29.700 0.127 0.000 0.745 26 E HN 0.435 nan 8.360 nan 0.000 0.458 27 V N 2.142 122.020 119.914 -0.061 0.000 2.379 27 V HA -0.182 3.938 4.120 0.000 0.000 0.243 27 V C 2.435 178.437 176.094 -0.153 0.000 1.035 27 V CA 1.140 63.361 62.300 -0.131 0.000 1.035 27 V CB -0.494 31.287 31.823 -0.070 0.000 0.673 27 V HN 0.142 nan 8.190 nan 0.000 0.457 28 Q N 0.559 120.309 119.800 -0.083 0.000 1.985 28 Q HA -0.187 4.153 4.340 0.000 0.000 0.207 28 Q C 2.414 178.356 176.000 -0.096 0.000 0.996 28 Q CA 2.044 57.806 55.803 -0.068 0.000 0.851 28 Q CB -1.273 27.449 28.738 -0.026 0.000 0.921 28 Q HN 0.526 nan 8.270 nan 0.000 0.418 29 V N 1.973 121.836 119.914 -0.085 0.000 2.287 29 V HA -0.276 3.844 4.120 0.000 0.000 0.248 29 V C 2.582 178.557 176.094 -0.199 0.000 1.053 29 V CA 1.953 64.201 62.300 -0.087 0.000 1.027 29 V CB -1.385 30.428 31.823 -0.017 0.000 0.646 29 V HN 0.428 nan 8.190 nan 0.000 0.447 30 A N -0.333 122.239 122.820 -0.413 0.000 1.908 30 A HA -0.197 4.123 4.320 0.000 0.000 0.218 30 A C 2.160 179.522 177.584 -0.370 0.000 1.181 30 A CA 2.039 53.655 52.037 -0.703 0.000 0.627 30 A CB -0.563 17.534 19.000 -1.506 0.000 0.818 30 A HN 0.422 nan 8.150 nan 0.000 0.445 31 L N -0.442 120.628 121.223 -0.257 0.000 2.005 31 L HA -0.121 4.219 4.340 0.000 0.000 0.207 31 L C 2.561 179.368 176.870 -0.105 0.000 1.072 31 L CA 1.642 56.392 54.840 -0.149 0.000 0.744 31 L CB -0.659 41.334 42.059 -0.110 0.000 0.895 31 L HN 0.405 nan 8.230 nan 0.000 0.433 32 L N -1.823 119.344 121.223 -0.093 0.000 2.046 32 L HA -0.190 4.150 4.340 0.000 0.000 0.208 32 L C 2.338 179.179 176.870 -0.049 0.000 1.077 32 L CA 1.492 56.297 54.840 -0.058 0.000 0.747 32 L CB -1.199 40.835 42.059 -0.043 0.000 0.896 32 L HN 0.259 nan 8.230 nan 0.000 0.432 33 T N 0.624 115.140 114.554 -0.063 0.000 2.777 33 T HA -0.178 4.172 4.350 0.000 0.000 0.266 33 T C 1.925 176.605 174.700 -0.035 0.000 1.040 33 T CA 1.471 63.547 62.100 -0.041 0.000 1.141 33 T CB -0.286 68.558 68.868 -0.041 0.000 0.868 33 T HN 0.286 nan 8.240 nan 0.000 0.444 34 L N 0.897 122.086 121.223 -0.057 0.000 2.017 34 L HA -0.075 4.265 4.340 0.000 0.000 0.208 34 L C 2.537 179.391 176.870 -0.027 0.000 1.073 34 L CA 1.629 56.446 54.840 -0.038 0.000 0.745 34 L CB -0.227 41.800 42.059 -0.054 0.000 0.894 34 L HN 0.044 nan 8.230 nan 0.000 0.432 35 R N -0.386 120.093 120.500 -0.035 0.000 2.237 35 R HA -0.063 4.277 4.340 0.000 0.000 0.219 35 R C 2.221 178.515 176.300 -0.010 0.000 1.080 35 R CA 1.444 57.528 56.100 -0.026 0.000 0.995 35 R CB -0.292 29.989 30.300 -0.032 0.000 0.875 35 R HN 0.485 nan 8.270 nan 0.000 0.462 36 I N 0.394 120.960 120.570 -0.007 0.000 2.716 36 I HA -0.167 4.003 4.170 0.000 0.000 0.259 36 I C 1.093 177.222 176.117 0.021 0.000 1.172 36 I CA 1.157 62.462 61.300 0.009 0.000 1.478 36 I CB 0.123 38.127 38.000 0.006 0.000 1.104 36 I HN 0.210 nan 8.210 nan 0.000 0.439 37 N N 0.289 118.998 118.700 0.015 0.000 2.424 37 N HA -0.012 4.728 4.740 0.000 0.000 0.178 37 N C 0.953 176.478 175.510 0.025 0.000 1.060 37 N CA 0.143 53.206 53.050 0.021 0.000 0.901 37 N CB 0.304 38.801 38.487 0.016 0.000 0.979 37 N HN 0.253 nan 8.380 nan 0.000 0.451 38 R N 0.335 120.847 120.500 0.021 0.000 2.546 38 R HA 0.207 4.547 4.340 0.000 0.000 0.320 38 R C 0.871 177.194 176.300 0.038 0.000 1.021 38 R CA 0.007 56.122 56.100 0.024 0.000 1.088 38 R CB -0.192 30.111 30.300 0.005 0.000 1.278 38 R HN 0.222 nan 8.270 nan 0.000 0.557 39 L N -0.059 121.197 121.223 0.055 0.000 2.445 39 L HA 0.199 4.539 4.340 0.000 0.000 0.207 39 L C 1.571 178.545 176.870 0.173 0.000 1.053 39 L CA 0.466 55.364 54.840 0.097 0.000 0.841 39 L CB 0.318 42.411 42.059 0.056 0.000 1.074 39 L HN 0.055 nan 8.230 nan 0.000 0.479 40 S N 0.029 115.795 115.700 0.111 0.000 2.383 40 S HA -0.202 4.268 4.470 0.000 0.000 0.227 40 S C 1.594 176.234 174.600 0.067 0.000 1.026 40 S CA 1.485 59.743 58.200 0.097 0.000 0.981 40 S CB -0.089 63.155 63.200 0.073 0.000 0.818 40 S HN 0.420 nan 8.310 nan 0.000 0.472 41 E N 1.700 121.937 120.200 0.062 0.000 2.118 41 E HA -0.246 4.104 4.350 0.000 0.000 0.195 41 E C 1.701 178.327 176.600 0.044 0.000 0.992 41 E CA 1.870 58.296 56.400 0.043 0.000 0.804 41 E CB -0.442 29.281 29.700 0.039 0.000 0.741 41 E HN 0.785 nan 8.360 nan 0.000 0.458 42 H N -0.740 118.320 119.070 -0.017 0.000 2.462 42 H HA 0.095 4.651 4.556 0.000 0.000 0.292 42 H C 1.641 176.962 175.328 -0.012 0.000 1.049 42 H CA 1.434 57.455 56.048 -0.046 0.000 1.334 42 H CB -0.050 29.671 29.762 -0.068 0.000 1.404 42 H HN 0.255 nan 8.280 nan 0.000 0.544 43 L N -0.367 120.710 121.223 -0.242 0.000 2.446 43 L HA 0.075 4.415 4.340 0.000 0.000 0.219 43 L C 2.350 179.126 176.870 -0.156 0.000 1.116 43 L CA 0.427 55.114 54.840 -0.254 0.000 0.844 43 L CB -0.058 41.978 42.059 -0.039 0.000 0.970 43 L HN 0.163 nan 8.230 nan 0.000 0.457 44 K N -0.350 119.993 120.400 -0.094 0.000 2.025 44 K HA -0.041 4.279 4.320 0.000 0.000 0.207 44 K C 0.579 177.144 176.600 -0.058 0.000 1.049 44 K CA 0.690 56.941 56.287 -0.060 0.000 0.933 44 K CB 0.124 32.606 32.500 -0.029 0.000 0.714 44 K HN -0.022 nan 8.250 nan 0.000 0.438 45 V N 0.942 120.821 119.914 -0.058 0.000 2.686 45 V HA 0.053 4.173 4.120 0.000 0.000 0.295 45 V C -0.196 175.888 176.094 -0.016 0.000 1.057 45 V CA -0.239 62.045 62.300 -0.027 0.000 1.012 45 V CB 1.083 32.901 31.823 -0.008 0.000 1.006 45 V HN 0.574 nan 8.190 nan 0.000 0.477 46 H N 1.040 120.015 119.070 -0.158 0.000 2.973 46 H HA -0.138 4.418 4.556 -0.000 0.000 0.285 46 H C 1.436 176.627 175.328 -0.228 0.000 1.277 46 H CA 0.645 56.574 56.048 -0.199 0.000 1.137 46 H CB -1.228 28.328 29.762 -0.343 0.000 1.326 46 H HN 0.803 nan 8.280 nan 0.000 0.398 47 K N 0.326 120.650 120.400 -0.126 0.000 2.144 47 K HA -0.179 4.141 4.320 0.000 0.000 0.209 47 K C 0.573 177.015 176.600 -0.263 0.000 1.047 47 K CA 1.673 57.869 56.287 -0.151 0.000 0.927 47 K CB -0.035 32.408 32.500 -0.095 0.000 0.716 47 K HN 0.385 nan 8.250 nan 0.000 0.454 48 K N 1.427 121.641 120.400 -0.310 0.000 3.016 48 K HA 0.056 4.376 4.320 0.000 0.000 0.226 48 K C -0.582 175.714 176.600 -0.506 0.000 1.245 48 K CA -0.088 55.870 56.287 -0.548 0.000 1.174 48 K CB 0.539 32.936 32.500 -0.172 0.000 1.572 48 K HN -0.014 nan 8.250 nan 0.000 0.462 49 D N 1.083 121.243 120.400 -0.399 0.000 2.970 49 D HA 0.038 4.678 4.640 0.000 0.000 0.282 49 D C 0.675 176.982 176.300 0.012 0.000 1.291 49 D CA -0.203 53.751 54.000 -0.076 0.000 0.967 49 D CB 0.202 41.113 40.800 0.185 0.000 1.017 49 D HN 0.362 nan 8.370 nan 0.000 0.512 50 H N -0.253 118.925 119.070 0.180 0.000 2.521 50 H HA -0.069 4.487 4.556 -0.000 0.000 0.286 50 H C 0.934 176.329 175.328 0.112 0.000 1.034 50 H CA 0.902 57.035 56.048 0.140 0.000 1.278 50 H CB 0.311 30.101 29.762 0.046 0.000 1.386 50 H HN 0.498 nan 8.280 nan 0.000 0.567 51 H N -0.298 118.883 119.070 0.185 0.000 2.448 51 H HA 0.047 4.603 4.556 -0.000 0.000 0.292 51 H C 2.047 177.443 175.328 0.113 0.000 1.035 51 H CA 1.216 57.342 56.048 0.129 0.000 1.349 51 H CB 0.496 30.315 29.762 0.095 0.000 1.425 51 H HN 0.113 nan 8.280 nan 0.000 0.539 52 S N -0.844 115.014 115.700 0.263 0.000 2.503 52 S HA -0.075 4.395 4.470 0.000 0.000 0.217 52 S C 1.780 176.495 174.600 0.192 0.000 0.999 52 S CA 0.065 58.379 58.200 0.191 0.000 0.914 52 S CB 0.089 63.405 63.200 0.194 0.000 0.782 52 S HN 0.592 nan 8.310 nan 0.000 0.520 53 H N 2.128 121.270 119.070 0.120 0.000 2.363 53 H HA 0.103 4.659 4.556 0.000 0.000 0.301 53 H C 2.460 177.830 175.328 0.070 0.000 1.074 53 H CA 1.033 57.136 56.048 0.092 0.000 1.354 53 H CB -0.039 29.776 29.762 0.089 0.000 1.397 53 H HN 0.160 nan 8.280 nan 0.000 0.516 54 R N 1.023 121.518 120.500 -0.009 0.000 2.096 54 R HA -0.073 4.267 4.340 0.000 0.000 0.235 54 R C 2.339 178.603 176.300 -0.062 0.000 1.127 54 R CA 1.345 57.397 56.100 -0.081 0.000 0.968 54 R CB -0.861 29.431 30.300 -0.014 0.000 0.861 54 R HN 0.432 nan 8.270 nan 0.000 0.440 55 G N 1.220 110.018 108.800 -0.004 0.000 2.484 55 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 55 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 55 G C 1.466 176.355 174.900 -0.017 0.000 1.130 55 G CA 0.522 45.622 45.100 0.000 0.000 0.784 55 G HN 0.367 nan 8.290 nan 0.000 0.543 56 L N -0.151 121.055 121.223 -0.028 0.000 2.044 56 L HA 0.148 4.488 4.340 0.000 0.000 0.205 56 L C 2.464 179.292 176.870 -0.071 0.000 1.075 56 L CA 1.285 56.105 54.840 -0.035 0.000 0.747 56 L CB -0.363 41.691 42.059 -0.007 0.000 0.903 56 L HN 0.074 nan 8.230 nan 0.000 0.435 57 L N -0.475 120.663 121.223 -0.141 0.000 2.131 57 L HA -0.182 4.158 4.340 0.000 0.000 0.210 57 L C 2.463 179.291 176.870 -0.070 0.000 1.092 57 L CA 1.825 56.586 54.840 -0.131 0.000 0.759 57 L CB -0.790 41.147 42.059 -0.204 0.000 0.903 57 L HN 0.345 nan 8.230 nan 0.000 0.435 58 M N -2.021 117.545 119.600 -0.057 0.000 2.086 58 M HA -0.275 4.205 4.480 0.000 0.000 0.261 58 M C 2.272 178.557 176.300 -0.026 0.000 1.067 58 M CA 1.746 57.025 55.300 -0.034 0.000 1.116 58 M CB -0.578 32.006 32.600 -0.026 0.000 1.348 58 M HN 0.316 nan 8.290 nan 0.000 0.407 59 M N 0.622 120.206 119.600 -0.026 0.000 2.229 59 M HA -0.122 4.358 4.480 0.000 0.000 0.264 59 M C 1.842 178.133 176.300 -0.016 0.000 1.063 59 M CA 1.400 56.688 55.300 -0.020 0.000 1.114 59 M CB -0.330 32.259 32.600 -0.019 0.000 1.387 59 M HN 0.099 nan 8.290 nan 0.000 0.420 60 V N 0.525 120.428 119.914 -0.020 0.000 2.343 60 V HA -0.201 3.919 4.120 0.000 0.000 0.247 60 V C 2.654 178.747 176.094 -0.003 0.000 1.051 60 V CA 2.042 64.336 62.300 -0.010 0.000 1.036 60 V CB -1.789 30.024 31.823 -0.017 0.000 0.654 60 V HN 0.677 nan 8.190 nan 0.000 0.451 61 G N -1.259 107.536 108.800 -0.009 0.000 2.484 61 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 61 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 61 G C 1.498 176.399 174.900 0.001 0.000 1.130 61 G CA 0.721 45.820 45.100 -0.002 0.000 0.784 61 G HN 0.482 nan 8.290 nan 0.000 0.543 62 Q N 0.565 120.363 119.800 -0.004 0.000 2.079 62 Q HA 0.066 4.406 4.340 0.000 0.000 0.200 62 Q C 2.622 178.626 176.000 0.006 0.000 0.974 62 Q CA 1.075 56.876 55.803 -0.004 0.000 0.840 62 Q CB -0.231 28.500 28.738 -0.011 0.000 0.898 62 Q HN 0.406 nan 8.270 nan 0.000 0.430 63 R N 0.021 120.526 120.500 0.009 0.000 2.082 63 R HA -0.188 4.152 4.340 0.000 0.000 0.234 63 R C 2.437 178.765 176.300 0.047 0.000 1.136 63 R CA 2.029 58.142 56.100 0.023 0.000 0.935 63 R CB -0.545 29.767 30.300 0.019 0.000 0.842 63 R HN 0.423 nan 8.270 nan 0.000 0.430 64 R N 0.702 121.229 120.500 0.045 0.000 2.117 64 R HA -0.162 4.178 4.340 0.000 0.000 0.243 64 R C 2.088 178.421 176.300 0.055 0.000 1.143 64 R CA 1.781 57.917 56.100 0.060 0.000 0.968 64 R CB -0.418 29.909 30.300 0.045 0.000 0.863 64 R HN 0.120 nan 8.270 nan 0.000 0.444 65 R N 0.091 120.614 120.500 0.039 0.000 2.115 65 R HA 0.077 4.417 4.340 0.000 0.000 0.226 65 R C 2.198 178.532 176.300 0.057 0.000 1.100 65 R CA 0.707 56.828 56.100 0.035 0.000 0.980 65 R CB -0.074 30.237 30.300 0.017 0.000 0.875 65 R HN 0.171 nan 8.270 nan 0.000 0.445 66 L N 0.508 121.767 121.223 0.060 0.000 2.056 66 L HA -0.116 4.224 4.340 0.000 0.000 0.207 66 L C 2.119 179.074 176.870 0.142 0.000 1.078 66 L CA 1.620 56.516 54.840 0.093 0.000 0.749 66 L CB -0.920 41.177 42.059 0.063 0.000 0.901 66 L HN 0.256 nan 8.230 nan 0.000 0.433 67 L N -0.733 120.569 121.223 0.132 0.000 2.042 67 L HA -0.242 4.098 4.340 0.000 0.000 0.210 67 L C 2.764 179.604 176.870 -0.050 0.000 1.076 67 L CA 1.189 56.144 54.840 0.190 0.000 0.749 67 L CB -0.507 41.729 42.059 0.295 0.000 0.893 67 L HN 0.249 nan 8.230 nan 0.000 0.432 68 R N -0.645 119.839 120.500 -0.026 0.000 2.091 68 R HA -0.273 4.067 4.340 0.000 0.000 0.238 68 R C 2.488 178.729 176.300 -0.099 0.000 1.136 68 R CA 1.977 58.022 56.100 -0.093 0.000 0.959 68 R CB -0.523 29.772 30.300 -0.009 0.000 0.856 68 R HN 0.321 nan 8.270 nan 0.000 0.437 69 Y N 0.607 120.843 120.300 -0.107 0.000 2.145 69 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 69 Y C 1.841 177.680 175.900 -0.102 0.000 1.145 69 Y CA 1.684 59.736 58.100 -0.080 0.000 1.148 69 Y CB -0.407 38.032 38.460 -0.035 0.000 0.981 69 Y HN 0.164 nan 8.280 nan 0.000 0.507 70 L N 0.671 121.750 121.223 -0.239 0.000 2.141 70 L HA -0.152 4.188 4.340 0.000 0.000 0.209 70 L C 2.481 179.134 176.870 -0.361 0.000 1.094 70 L CA 1.933 56.600 54.840 -0.289 0.000 0.763 70 L CB -0.838 41.232 42.059 0.018 0.000 0.908 70 L HN 0.444 nan 8.230 nan 0.000 0.437 71 Q N -0.686 118.753 119.800 -0.602 0.000 2.172 71 Q HA -0.228 4.112 4.340 0.000 0.000 0.200 71 Q C 2.351 178.164 176.000 -0.313 0.000 0.964 71 Q CA 1.226 56.687 55.803 -0.571 0.000 0.855 71 Q CB -0.052 28.155 28.738 -0.885 0.000 0.918 71 Q HN 0.519 nan 8.270 nan 0.000 0.444 72 R N -0.099 120.221 120.500 -0.299 0.000 2.120 72 R HA -0.153 4.187 4.340 0.000 0.000 0.234 72 R C 1.410 177.576 176.300 -0.223 0.000 1.123 72 R CA 1.731 57.706 56.100 -0.209 0.000 0.975 72 R CB 0.125 30.338 30.300 -0.145 0.000 0.866 72 R HN 0.250 nan 8.270 nan 0.000 0.446 73 E N -0.153 119.841 120.200 -0.342 0.000 2.075 73 E HA -0.011 4.339 4.350 0.000 0.000 0.193 73 E C -0.166 176.329 176.600 -0.175 0.000 0.950 73 E CA 0.498 56.725 56.400 -0.287 0.000 0.859 73 E CB -0.014 29.411 29.700 -0.458 0.000 0.846 73 E HN 0.176 nan 8.360 nan 0.000 0.467 74 D N 1.123 121.422 120.400 -0.168 0.000 2.404 74 D HA 0.152 4.792 4.640 0.000 0.000 0.267 74 D C -2.039 174.248 176.300 -0.022 0.000 1.194 74 D CA -2.196 51.762 54.000 -0.071 0.000 0.910 74 D CB 1.366 42.143 40.800 -0.038 0.000 1.090 74 D HN -0.185 nan 8.370 nan 0.000 0.511 75 P HA -0.100 nan 4.420 nan 0.000 0.230 75 P C 1.018 178.393 177.300 0.125 0.000 1.158 75 P CA 0.487 63.634 63.100 0.079 0.000 0.769 75 P CB 0.702 32.428 31.700 0.042 0.000 0.807 76 E N 1.363 121.604 120.200 0.067 0.000 2.047 76 E HA -0.149 4.201 4.350 0.000 0.000 0.191 76 E C 2.138 178.777 176.600 0.064 0.000 0.987 76 E CA 1.372 57.804 56.400 0.055 0.000 0.799 76 E CB -0.615 29.103 29.700 0.031 0.000 0.752 76 E HN 0.025 nan 8.360 nan 0.000 0.449 77 R N -1.025 119.521 120.500 0.076 0.000 2.299 77 R HA -0.041 4.299 4.340 0.000 0.000 0.197 77 R C 1.690 178.065 176.300 0.125 0.000 0.971 77 R CA 0.541 56.689 56.100 0.081 0.000 1.030 77 R CB -0.177 30.170 30.300 0.078 0.000 0.932 77 R HN 0.311 nan 8.270 nan 0.000 0.477 78 Y N 1.447 121.751 120.300 0.007 0.000 2.220 78 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 78 Y C 1.945 177.855 175.900 0.017 0.000 1.129 78 Y CA 1.365 59.473 58.100 0.013 0.000 1.161 78 Y CB 0.085 38.544 38.460 -0.001 0.000 0.997 78 Y HN -0.159 nan 8.280 nan 0.000 0.522 79 R N -0.287 120.203 120.500 -0.017 0.000 2.148 79 R HA -0.068 4.272 4.340 0.000 0.000 0.227 79 R C 2.358 178.609 176.300 -0.080 0.000 1.103 79 R CA 0.996 57.043 56.100 -0.089 0.000 0.983 79 R CB -0.449 29.844 30.300 -0.012 0.000 0.874 79 R HN 0.376 nan 8.270 nan 0.000 0.451 80 A N 0.899 123.698 122.820 -0.034 0.000 2.016 80 A HA -0.037 4.283 4.320 0.000 0.000 0.217 80 A C 2.040 179.604 177.584 -0.034 0.000 1.162 80 A CA 0.597 52.617 52.037 -0.029 0.000 0.662 80 A CB -0.179 18.818 19.000 -0.004 0.000 0.812 80 A HN 0.263 nan 8.150 nan 0.000 0.450 81 L N -0.728 120.477 121.223 -0.030 0.000 2.162 81 L HA 0.054 4.394 4.340 0.000 0.000 0.205 81 L C 2.248 179.092 176.870 -0.044 0.000 1.086 81 L CA 0.845 55.691 54.840 0.010 0.000 0.778 81 L CB -0.135 41.971 42.059 0.078 0.000 0.928 81 L HN 0.375 nan 8.230 nan 0.000 0.446 82 I N -0.390 120.067 120.570 -0.189 0.000 2.110 82 I HA -0.267 3.903 4.170 0.000 0.000 0.236 82 I C 2.588 178.648 176.117 -0.095 0.000 1.068 82 I CA 1.381 62.563 61.300 -0.196 0.000 1.333 82 I CB -0.453 37.336 38.000 -0.352 0.000 1.054 82 I HN 0.352 nan 8.210 nan 0.000 0.402 83 E N 1.631 121.775 120.200 -0.093 0.000 2.086 83 E HA -0.327 4.023 4.350 0.000 0.000 0.200 83 E C 2.115 178.692 176.600 -0.039 0.000 1.012 83 E CA 1.889 58.254 56.400 -0.058 0.000 0.812 83 E CB -0.107 29.561 29.700 -0.055 0.000 0.743 83 E HN 0.327 nan 8.360 nan 0.000 0.453 84 K N -0.030 120.346 120.400 -0.041 0.000 2.032 84 K HA -0.137 4.183 4.320 0.000 0.000 0.209 84 K C 2.524 179.128 176.600 0.006 0.000 1.048 84 K CA 1.447 57.706 56.287 -0.046 0.000 0.927 84 K CB -0.114 32.330 32.500 -0.093 0.000 0.712 84 K HN 0.118 nan 8.250 nan 0.000 0.441 85 L N -1.178 120.081 121.223 0.060 0.000 2.034 85 L HA 0.025 4.365 4.340 0.000 0.000 0.203 85 L C 0.808 177.702 176.870 0.040 0.000 1.074 85 L CA 0.975 55.875 54.840 0.100 0.000 0.748 85 L CB -0.071 42.062 42.059 0.122 0.000 0.905 85 L HN 0.601 nan 8.230 nan 0.000 0.439 86 G N 0.746 109.550 108.800 0.008 0.000 2.919 86 G HA2 -0.142 3.818 3.960 0.000 0.000 0.225 86 G HA3 -0.142 3.818 3.960 0.000 0.000 0.225 86 G C -0.864 174.033 174.900 -0.005 0.000 1.117 86 G CA -0.629 44.468 45.100 -0.006 0.000 1.033 86 G HN 0.085 nan 8.290 nan 0.000 0.532 87 I N 0.779 121.337 120.570 -0.020 0.000 2.533 87 I HA 0.884 5.054 4.170 0.000 0.000 0.290 87 I C 0.091 176.196 176.117 -0.021 0.000 1.056 87 I CA -0.800 60.494 61.300 -0.011 0.000 1.057 87 I CB 1.963 39.964 38.000 0.001 0.000 1.240 87 I HN 0.395 nan 8.210 nan 0.000 0.423 88 R N 3.703 124.202 120.500 -0.002 0.000 6.872 88 R HA 0.289 4.629 4.340 0.000 0.000 0.322 88 R C -0.923 175.379 176.300 0.004 0.000 0.829 88 R CA 0.272 56.376 56.100 0.005 0.000 1.704 88 R CB -0.786 29.513 30.300 -0.001 0.000 1.633 88 R HN 1.041 nan 8.270 nan 0.000 0.869 89 G N 0.000 108.807 108.800 0.012 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 45.106 45.100 0.010 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925