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 3d5r_1_C DATA FIRST_RESID 11 DATA SEQUENCE TDATIKKEQK LIQAQNLVRE FEKTHTVSAH RKAQKAVALV SFEYKVKKMV DATA SEQUENCE LQERIDNVLK QGLVR 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.710 174.700 0.017 0.000 1.109 11 T CA 0.000 62.108 62.100 0.014 0.000 1.349 11 T CB 0.000 68.876 68.868 0.014 0.000 0.612 12 D N 1.635 122.045 120.400 0.016 0.000 2.221 12 D HA 0.013 4.639 4.640 -0.024 0.000 0.204 12 D C 2.155 178.469 176.300 0.023 0.000 0.982 12 D CA 1.264 55.274 54.000 0.017 0.000 0.857 12 D CB -0.286 40.522 40.800 0.014 0.000 0.934 12 D HN 0.641 nan 8.370 nan 0.000 0.475 13 A N 0.639 123.472 122.820 0.022 0.000 1.940 13 A HA -0.193 4.113 4.320 -0.024 0.000 0.219 13 A C 2.384 179.992 177.584 0.039 0.000 1.176 13 A CA 2.037 54.090 52.037 0.028 0.000 0.631 13 A CB -0.933 18.081 19.000 0.022 0.000 0.814 13 A HN 0.216 nan 8.150 nan 0.000 0.446 14 T N 0.267 114.844 114.554 0.037 0.000 2.746 14 T HA -0.098 4.238 4.350 -0.024 0.000 0.267 14 T C 1.777 176.517 174.700 0.067 0.000 1.039 14 T CA 1.383 63.514 62.100 0.052 0.000 1.142 14 T CB -0.240 68.653 68.868 0.041 0.000 0.866 14 T HN 0.306 nan 8.240 nan 0.000 0.444 15 I N 1.323 121.921 120.570 0.046 0.000 2.202 15 I HA -0.078 4.078 4.170 -0.024 0.000 0.242 15 I C 2.286 178.427 176.117 0.040 0.000 1.091 15 I CA 1.399 62.722 61.300 0.039 0.000 1.368 15 I CB -0.887 37.128 38.000 0.025 0.000 1.058 15 I HN 0.303 nan 8.210 nan 0.000 0.410 16 K N 1.040 121.463 120.400 0.038 0.000 2.001 16 K HA -0.223 4.082 4.320 -0.024 0.000 0.214 16 K C 2.052 178.683 176.600 0.052 0.000 1.050 16 K CA 1.629 57.937 56.287 0.035 0.000 0.934 16 K CB -0.276 32.243 32.500 0.031 0.000 0.718 16 K HN 0.301 nan 8.250 nan 0.000 0.443 17 K N 1.102 121.553 120.400 0.086 0.000 2.103 17 K HA -0.184 4.121 4.320 -0.024 0.000 0.207 17 K C 2.106 178.812 176.600 0.175 0.000 1.048 17 K CA 1.618 58.001 56.287 0.159 0.000 0.930 17 K CB -0.075 32.544 32.500 0.199 0.000 0.716 17 K HN 0.277 nan 8.250 nan 0.000 0.444 18 E N 0.470 120.746 120.200 0.126 0.000 2.106 18 E HA -0.167 4.169 4.350 -0.024 0.000 0.192 18 E C 2.228 178.803 176.600 -0.041 0.000 0.984 18 E CA 0.691 57.104 56.400 0.023 0.000 0.806 18 E CB 0.083 29.808 29.700 0.042 0.000 0.750 18 E HN 0.233 nan 8.360 nan 0.000 0.458 19 Q N 0.939 120.735 119.800 -0.007 0.000 2.050 19 Q HA -0.145 4.181 4.340 -0.024 0.000 0.202 19 Q C 2.075 178.055 176.000 -0.033 0.000 0.980 19 Q CA 1.091 56.883 55.803 -0.020 0.000 0.840 19 Q CB -0.144 28.592 28.738 -0.005 0.000 0.898 19 Q HN 0.144 nan 8.270 nan 0.000 0.424 20 K N 0.785 121.173 120.400 -0.019 0.000 2.074 20 K HA -0.124 4.182 4.320 -0.024 0.000 0.209 20 K C 2.034 178.595 176.600 -0.064 0.000 1.048 20 K CA 0.570 56.841 56.287 -0.028 0.000 0.926 20 K CB -0.714 31.785 32.500 -0.002 0.000 0.713 20 K HN 0.214 nan 8.250 nan 0.000 0.444 21 L N 1.478 122.632 121.223 -0.115 0.000 2.046 21 L HA -0.161 4.165 4.340 -0.024 0.000 0.208 21 L C 2.065 178.841 176.870 -0.157 0.000 1.077 21 L CA 1.522 56.231 54.840 -0.218 0.000 0.747 21 L CB -0.512 41.233 42.059 -0.523 0.000 0.896 21 L HN 0.034 nan 8.230 nan 0.000 0.432 22 I N -0.249 120.248 120.570 -0.121 0.000 2.202 22 I HA -0.248 3.908 4.170 -0.024 0.000 0.242 22 I C 2.671 178.754 176.117 -0.056 0.000 1.091 22 I CA 0.963 62.214 61.300 -0.081 0.000 1.368 22 I CB -1.466 36.499 38.000 -0.058 0.000 1.058 22 I HN 0.346 nan 8.210 nan 0.000 0.410 23 Q N 0.807 120.577 119.800 -0.049 0.000 2.045 23 Q HA -0.184 4.142 4.340 -0.024 0.000 0.206 23 Q C 2.417 178.395 176.000 -0.036 0.000 0.991 23 Q CA 2.207 57.989 55.803 -0.036 0.000 0.851 23 Q CB -0.401 28.316 28.738 -0.034 0.000 0.911 23 Q HN 0.554 nan 8.270 nan 0.000 0.418 24 A N 0.922 123.714 122.820 -0.047 0.000 1.908 24 A HA -0.252 4.054 4.320 -0.024 0.000 0.218 24 A C 2.078 179.646 177.584 -0.027 0.000 1.181 24 A CA 1.768 53.779 52.037 -0.042 0.000 0.627 24 A CB -0.583 18.384 19.000 -0.054 0.000 0.818 24 A HN 0.453 nan 8.150 nan 0.000 0.445 25 Q N -0.432 119.344 119.800 -0.040 0.000 2.050 25 Q HA -0.211 4.115 4.340 -0.024 0.000 0.202 25 Q C 2.005 178.003 176.000 -0.003 0.000 0.980 25 Q CA 1.784 57.572 55.803 -0.025 0.000 0.840 25 Q CB -0.324 28.386 28.738 -0.046 0.000 0.898 25 Q HN 0.810 nan 8.270 nan 0.000 0.424 26 N N 0.408 119.104 118.700 -0.008 0.000 2.058 26 N HA -0.138 4.588 4.740 -0.024 0.000 0.191 26 N C 1.771 177.296 175.510 0.025 0.000 1.037 26 N CA 1.000 54.053 53.050 0.006 0.000 0.848 26 N CB -0.095 38.391 38.487 -0.002 0.000 1.021 26 N HN 0.091 nan 8.380 nan 0.000 0.422 27 L N 0.253 121.487 121.223 0.019 0.000 2.083 27 L HA -0.143 4.183 4.340 -0.024 0.000 0.209 27 L C 2.097 179.018 176.870 0.086 0.000 1.083 27 L CA 0.683 55.543 54.840 0.034 0.000 0.752 27 L CB -0.381 41.675 42.059 -0.004 0.000 0.899 27 L HN 0.106 nan 8.230 nan 0.000 0.433 28 V N -0.213 119.749 119.914 0.080 0.000 2.358 28 V HA -0.271 3.835 4.120 -0.024 0.000 0.246 28 V C 2.678 178.863 176.094 0.152 0.000 1.047 28 V CA 1.805 64.191 62.300 0.143 0.000 1.035 28 V CB -0.545 31.333 31.823 0.092 0.000 0.658 28 V HN 0.435 nan 8.190 nan 0.000 0.452 29 R N -0.080 120.473 120.500 0.089 0.000 2.081 29 R HA -0.184 4.142 4.340 -0.024 0.000 0.235 29 R C 2.418 178.773 176.300 0.091 0.000 1.131 29 R CA 1.614 57.755 56.100 0.069 0.000 0.960 29 R CB -0.275 30.049 30.300 0.039 0.000 0.856 29 R HN 0.391 nan 8.270 nan 0.000 0.436 30 E N 0.160 120.423 120.200 0.105 0.000 2.085 30 E HA -0.216 4.120 4.350 -0.024 0.000 0.194 30 E C 1.628 178.350 176.600 0.202 0.000 0.994 30 E CA 1.135 57.606 56.400 0.118 0.000 0.801 30 E CB -0.355 29.404 29.700 0.098 0.000 0.743 30 E HN 0.292 nan 8.360 nan 0.000 0.453 31 F N 2.132 122.114 119.950 0.053 0.000 2.102 31 F HA -0.143 4.370 4.527 -0.023 0.000 0.298 31 F C 1.985 177.861 175.800 0.125 0.000 1.105 31 F CA 1.714 59.758 58.000 0.074 0.000 1.239 31 F CB -0.470 38.561 39.000 0.051 0.000 0.991 31 F HN 0.055 nan 8.300 nan 0.000 0.474 32 E N -0.010 120.192 120.200 0.003 0.000 2.209 32 E HA -0.223 4.113 4.350 -0.024 0.000 0.196 32 E C 2.067 178.728 176.600 0.102 0.000 0.993 32 E CA 1.307 57.678 56.400 -0.048 0.000 0.819 32 E CB -0.102 29.595 29.700 -0.006 0.000 0.745 32 E HN 0.503 nan 8.360 nan 0.000 0.477 33 K N -0.002 120.448 120.400 0.083 0.000 1.995 33 K HA -0.060 4.246 4.320 -0.024 0.000 0.207 33 K C 2.533 179.140 176.600 0.011 0.000 1.041 33 K CA 1.737 58.042 56.287 0.031 0.000 0.942 33 K CB -0.236 32.286 32.500 0.038 0.000 0.731 33 K HN 0.166 nan 8.250 nan 0.000 0.439 34 T N -2.474 112.142 114.554 0.104 0.000 2.978 34 T HA -0.059 4.277 4.350 -0.024 0.000 0.262 34 T C 0.404 175.216 174.700 0.187 0.000 1.063 34 T CA 0.418 62.580 62.100 0.104 0.000 1.140 34 T CB -0.388 68.559 68.868 0.132 0.000 0.886 34 T HN 0.361 nan 8.240 nan 0.000 0.470 35 H N 2.387 121.462 119.070 0.009 0.000 2.826 35 H HA -0.136 4.406 4.556 -0.023 0.000 0.306 35 H C -0.210 175.222 175.328 0.173 0.000 1.235 35 H CA 0.363 56.397 56.048 -0.025 0.000 1.150 35 H CB -2.154 27.545 29.762 -0.106 0.000 1.409 35 H HN 0.750 nan 8.280 nan 0.000 0.420 36 T N -3.903 110.886 114.554 0.392 0.000 2.952 36 T HA 0.467 4.802 4.350 -0.024 0.000 0.286 36 T C 1.417 176.271 174.700 0.257 0.000 1.024 36 T CA -0.445 61.809 62.100 0.256 0.000 1.029 36 T CB 2.297 71.266 68.868 0.168 0.000 1.094 36 T HN -0.031 nan 8.240 nan 0.000 0.515 37 V N 1.305 121.313 119.914 0.157 0.000 2.343 37 V HA -0.153 3.953 4.120 -0.024 0.000 0.247 37 V C 2.983 179.114 176.094 0.063 0.000 1.051 37 V CA 2.341 64.717 62.300 0.126 0.000 1.036 37 V CB -0.963 30.912 31.823 0.086 0.000 0.654 37 V HN 1.084 nan 8.190 nan 0.000 0.451 38 S N -0.132 115.596 115.700 0.046 0.000 2.359 38 S HA -0.215 4.241 4.470 -0.024 0.000 0.224 38 S C 2.127 176.706 174.600 -0.035 0.000 1.035 38 S CA 1.774 59.976 58.200 0.003 0.000 1.018 38 S CB -0.351 62.861 63.200 0.020 0.000 0.876 38 S HN 0.625 nan 8.310 nan 0.000 0.448 39 A N 0.449 123.279 122.820 0.017 0.000 1.930 39 A HA -0.078 4.228 4.320 -0.024 0.000 0.217 39 A C 1.909 179.286 177.584 -0.345 0.000 1.175 39 A CA 2.038 54.072 52.037 -0.005 0.000 0.627 39 A CB -1.223 17.922 19.000 0.242 0.000 0.815 39 A HN 0.813 nan 8.150 nan 0.000 0.443 40 H N 0.211 118.867 119.070 -0.690 0.000 2.293 40 H HA -0.079 4.463 4.556 -0.023 0.000 0.300 40 H C 2.154 177.111 175.328 -0.617 0.000 1.082 40 H CA 2.202 57.477 56.048 -1.288 0.000 1.308 40 H CB -0.281 29.056 29.762 -0.708 0.000 1.375 40 H HN 0.433 nan 8.280 nan 0.000 0.495 41 R N 0.353 120.528 120.500 -0.542 0.000 2.096 41 R HA -0.129 4.197 4.340 -0.024 0.000 0.240 41 R C 2.502 178.603 176.300 -0.331 0.000 1.139 41 R CA 1.951 57.777 56.100 -0.457 0.000 0.952 41 R CB -0.140 30.019 30.300 -0.235 0.000 0.854 41 R HN 0.399 nan 8.270 nan 0.000 0.436 42 K N 0.274 120.528 120.400 -0.243 0.000 2.057 42 K HA -0.079 4.227 4.320 -0.024 0.000 0.207 42 K C 2.254 178.751 176.600 -0.173 0.000 1.049 42 K CA 1.332 57.521 56.287 -0.163 0.000 0.931 42 K CB -0.185 32.254 32.500 -0.102 0.000 0.714 42 K HN 0.156 nan 8.250 nan 0.000 0.440 43 A N 1.402 124.086 122.820 -0.227 0.000 1.877 43 A HA -0.259 4.047 4.320 -0.024 0.000 0.216 43 A C 2.217 179.697 177.584 -0.173 0.000 1.186 43 A CA 1.735 53.671 52.037 -0.169 0.000 0.620 43 A CB -0.576 18.313 19.000 -0.186 0.000 0.822 43 A HN 0.226 nan 8.150 nan 0.000 0.443 44 Q N 0.078 119.705 119.800 -0.288 0.000 2.084 44 Q HA -0.180 4.146 4.340 -0.024 0.000 0.202 44 Q C 2.044 177.944 176.000 -0.166 0.000 0.978 44 Q CA 2.446 58.108 55.803 -0.234 0.000 0.844 44 Q CB -0.314 28.190 28.738 -0.390 0.000 0.898 44 Q HN 0.691 nan 8.270 nan 0.000 0.426 45 K N -0.966 119.329 120.400 -0.175 0.000 2.057 45 K HA -0.066 4.239 4.320 -0.024 0.000 0.206 45 K C 1.909 178.452 176.600 -0.095 0.000 1.050 45 K CA 1.060 57.273 56.287 -0.122 0.000 0.935 45 K CB -0.312 32.120 32.500 -0.114 0.000 0.715 45 K HN 0.226 nan 8.250 nan 0.000 0.439 46 A N 0.874 123.638 122.820 -0.093 0.000 1.873 46 A HA -0.165 4.141 4.320 -0.024 0.000 0.218 46 A C 2.254 179.797 177.584 -0.068 0.000 1.193 46 A CA 2.012 54.006 52.037 -0.071 0.000 0.629 46 A CB -0.976 17.987 19.000 -0.063 0.000 0.826 46 A HN 0.175 nan 8.150 nan 0.000 0.447 47 V N -0.067 119.805 119.914 -0.069 0.000 2.324 47 V HA -0.303 3.803 4.120 -0.024 0.000 0.250 47 V C 3.032 179.077 176.094 -0.081 0.000 1.060 47 V CA 2.067 64.330 62.300 -0.062 0.000 1.042 47 V CB -1.309 30.488 31.823 -0.045 0.000 0.650 47 V HN 0.653 nan 8.190 nan 0.000 0.450 48 A N -0.525 122.244 122.820 -0.085 0.000 2.024 48 A HA -0.140 4.166 4.320 -0.024 0.000 0.220 48 A C 2.108 179.624 177.584 -0.115 0.000 1.164 48 A CA 1.630 53.609 52.037 -0.096 0.000 0.643 48 A CB -0.486 18.468 19.000 -0.077 0.000 0.806 48 A HN 0.559 nan 8.150 nan 0.000 0.451 49 L N -0.119 121.050 121.223 -0.090 0.000 2.554 49 L HA 0.045 4.371 4.340 -0.024 0.000 0.226 49 L C 0.090 176.912 176.870 -0.079 0.000 1.137 49 L CA -0.328 54.465 54.840 -0.077 0.000 0.863 49 L CB -0.095 41.933 42.059 -0.051 0.000 0.985 49 L HN 0.068 nan 8.230 nan 0.000 0.451 50 V N 0.419 120.280 119.914 -0.089 0.000 2.521 50 V HA -0.026 4.080 4.120 -0.024 0.000 0.286 50 V C 0.986 177.021 176.094 -0.097 0.000 1.034 50 V CA 0.049 62.324 62.300 -0.041 0.000 1.045 50 V CB 1.155 32.962 31.823 -0.026 0.000 0.974 50 V HN 0.229 nan 8.190 nan 0.000 0.480 51 S N 3.424 119.138 115.700 0.023 0.000 2.566 51 S HA 0.099 4.555 4.470 -0.024 0.000 0.280 51 S C 0.936 175.474 174.600 -0.103 0.000 1.343 51 S CA -0.180 57.992 58.200 -0.046 0.000 1.036 51 S CB 0.030 63.251 63.200 0.034 0.000 0.866 51 S HN 0.443 nan 8.310 nan 0.000 0.526 52 F N 1.630 121.577 119.950 -0.006 0.000 2.333 52 F HA -0.034 4.490 4.527 -0.006 0.000 0.300 52 F C 2.302 178.058 175.800 -0.073 0.000 1.083 52 F CA 1.137 59.126 58.000 -0.018 0.000 1.395 52 F CB -0.378 38.609 39.000 -0.022 0.000 1.056 52 F HN 0.699 nan 8.300 nan 0.000 0.529 53 E N -0.743 119.438 120.200 -0.031 0.000 2.171 53 E HA -0.229 4.107 4.350 -0.024 0.000 0.197 53 E C 0.507 176.893 176.600 -0.357 0.000 0.997 53 E CA 1.193 57.425 56.400 -0.279 0.000 0.810 53 E CB -0.177 29.185 29.700 -0.563 0.000 0.738 53 E HN 0.490 nan 8.360 nan 0.000 0.467 54 Y N 0.502 120.820 120.300 0.029 0.000 2.756 54 Y HA 0.115 4.653 4.550 -0.019 0.000 0.300 54 Y C 1.365 177.270 175.900 0.009 0.000 1.113 54 Y CA -0.375 57.731 58.100 0.011 0.000 1.291 54 Y CB -0.177 38.277 38.460 -0.010 0.000 1.175 54 Y HN -0.021 nan 8.280 nan 0.000 0.534 55 K N -1.177 119.294 120.400 0.119 0.000 2.107 55 K HA -0.213 4.093 4.320 -0.024 0.000 0.211 55 K C 1.406 178.059 176.600 0.088 0.000 1.049 55 K CA 2.223 58.572 56.287 0.104 0.000 0.927 55 K CB -0.967 31.603 32.500 0.117 0.000 0.714 55 K HN 0.234 nan 8.250 nan 0.000 0.452 56 V N 1.694 121.662 119.914 0.090 0.000 2.270 56 V HA -0.209 3.897 4.120 -0.024 0.000 0.245 56 V C 2.569 178.701 176.094 0.065 0.000 1.043 56 V CA 2.194 64.536 62.300 0.071 0.000 1.014 56 V CB -0.551 31.311 31.823 0.065 0.000 0.645 56 V HN 0.378 nan 8.190 nan 0.000 0.447 57 K N 0.832 121.280 120.400 0.081 0.000 2.217 57 K HA -0.129 4.177 4.320 -0.024 0.000 0.202 57 K C 2.044 178.663 176.600 0.033 0.000 1.051 57 K CA 1.410 57.724 56.287 0.046 0.000 0.952 57 K CB -0.378 32.137 32.500 0.026 0.000 0.736 57 K HN 0.408 nan 8.250 nan 0.000 0.453 58 K N -0.130 120.300 120.400 0.051 0.000 2.057 58 K HA -0.077 4.229 4.320 -0.024 0.000 0.207 58 K C 1.951 178.563 176.600 0.019 0.000 1.049 58 K CA 1.569 57.869 56.287 0.022 0.000 0.931 58 K CB -0.066 32.442 32.500 0.013 0.000 0.714 58 K HN 0.143 nan 8.250 nan 0.000 0.440 59 M N 0.225 119.844 119.600 0.032 0.000 2.132 59 M HA -0.155 4.311 4.480 -0.024 0.000 0.263 59 M C 2.105 178.421 176.300 0.028 0.000 1.065 59 M CA 1.231 56.550 55.300 0.031 0.000 1.122 59 M CB -0.105 32.517 32.600 0.037 0.000 1.365 59 M HN -0.011 nan 8.290 nan 0.000 0.411 60 V N 0.841 120.771 119.914 0.027 0.000 2.343 60 V HA -0.246 3.860 4.120 -0.024 0.000 0.247 60 V C 2.291 178.399 176.094 0.022 0.000 1.051 60 V CA 1.559 63.872 62.300 0.023 0.000 1.036 60 V CB -0.737 31.098 31.823 0.020 0.000 0.654 60 V HN 0.462 nan 8.190 nan 0.000 0.451 61 L N -0.453 120.782 121.223 0.019 0.000 2.093 61 L HA -0.192 4.134 4.340 -0.024 0.000 0.208 61 L C 2.650 179.542 176.870 0.038 0.000 1.085 61 L CA 1.483 56.337 54.840 0.023 0.000 0.755 61 L CB -0.501 41.562 42.059 0.007 0.000 0.904 61 L HN 0.345 nan 8.230 nan 0.000 0.435 62 Q N 0.503 120.322 119.800 0.031 0.000 2.079 62 Q HA -0.249 4.077 4.340 -0.024 0.000 0.200 62 Q C 1.965 177.995 176.000 0.049 0.000 0.974 62 Q CA 1.710 57.537 55.803 0.040 0.000 0.840 62 Q CB -0.046 28.709 28.738 0.029 0.000 0.898 62 Q HN 0.308 nan 8.270 nan 0.000 0.430 63 E N 0.017 120.239 120.200 0.037 0.000 2.110 63 E HA -0.156 4.180 4.350 -0.024 0.000 0.193 63 E C 1.827 178.445 176.600 0.031 0.000 0.988 63 E CA 1.365 57.783 56.400 0.030 0.000 0.804 63 E CB -0.040 29.674 29.700 0.022 0.000 0.745 63 E HN 0.353 nan 8.360 nan 0.000 0.458 64 R N -0.234 120.288 120.500 0.036 0.000 2.096 64 R HA -0.032 4.294 4.340 -0.024 0.000 0.235 64 R C 2.475 178.809 176.300 0.057 0.000 1.127 64 R CA 1.460 57.580 56.100 0.033 0.000 0.968 64 R CB -0.329 29.994 30.300 0.038 0.000 0.861 64 R HN 0.292 nan 8.270 nan 0.000 0.440 65 I N 0.956 121.600 120.570 0.123 0.000 2.163 65 I HA -0.269 3.887 4.170 -0.024 0.000 0.240 65 I C 1.512 177.727 176.117 0.164 0.000 1.081 65 I CA 1.274 62.724 61.300 0.250 0.000 1.353 65 I CB -0.345 37.799 38.000 0.240 0.000 1.054 65 I HN 0.116 nan 8.210 nan 0.000 0.407 66 D N 0.967 121.422 120.400 0.091 0.000 2.149 66 D HA -0.171 4.455 4.640 -0.024 0.000 0.198 66 D C 1.828 178.125 176.300 -0.005 0.000 0.990 66 D CA 1.153 55.179 54.000 0.044 0.000 0.839 66 D CB -0.500 40.320 40.800 0.033 0.000 0.948 66 D HN 0.344 nan 8.370 nan 0.000 0.460 67 N N 0.202 118.889 118.700 -0.020 0.000 2.216 67 N HA -0.076 4.649 4.740 -0.024 0.000 0.183 67 N C 2.038 177.469 175.510 -0.132 0.000 1.017 67 N CA 0.302 53.319 53.050 -0.056 0.000 0.861 67 N CB -0.247 38.216 38.487 -0.040 0.000 0.986 67 N HN 0.102 nan 8.380 nan 0.000 0.428 68 V N 1.739 121.519 119.914 -0.222 0.000 2.358 68 V HA -0.139 3.967 4.120 -0.024 0.000 0.246 68 V C 2.359 178.176 176.094 -0.461 0.000 1.047 68 V CA 1.107 63.086 62.300 -0.534 0.000 1.035 68 V CB -0.490 30.728 31.823 -1.008 0.000 0.658 68 V HN 0.215 nan 8.190 nan 0.000 0.452 69 L N -0.464 120.625 121.223 -0.224 0.000 2.093 69 L HA -0.163 4.163 4.340 -0.024 0.000 0.208 69 L C 2.536 179.337 176.870 -0.115 0.000 1.085 69 L CA 1.519 56.270 54.840 -0.147 0.000 0.755 69 L CB -0.608 41.393 42.059 -0.097 0.000 0.904 69 L HN 0.288 nan 8.230 nan 0.000 0.435 70 K N -0.136 120.208 120.400 -0.093 0.000 2.209 70 K HA -0.203 4.103 4.320 -0.024 0.000 0.204 70 K C 2.037 178.603 176.600 -0.057 0.000 1.048 70 K CA 1.162 57.413 56.287 -0.059 0.000 0.940 70 K CB -0.089 32.386 32.500 -0.043 0.000 0.729 70 K HN 0.396 nan 8.250 nan 0.000 0.451 71 Q N -0.413 119.336 119.800 -0.085 0.000 2.331 71 Q HA 0.065 4.390 4.340 -0.024 0.000 0.203 71 Q C 0.281 176.273 176.000 -0.014 0.000 0.944 71 Q CA 0.469 56.249 55.803 -0.037 0.000 0.892 71 Q CB 0.741 29.477 28.738 -0.004 0.000 0.983 71 Q HN 0.388 nan 8.270 nan 0.000 0.482 72 G N -0.189 108.578 108.800 -0.056 0.000 2.674 72 G HA2 -0.126 3.820 3.960 -0.024 0.000 0.686 72 G HA3 -0.126 3.820 3.960 -0.024 0.000 0.686 72 G C -1.153 173.753 174.900 0.010 0.000 1.195 72 G CA -1.018 44.072 45.100 -0.017 0.000 0.776 72 G HN 0.057 nan 8.290 nan 0.000 0.654 73 L N 0.017 121.253 121.223 0.021 0.000 2.358 73 L HA 0.810 5.136 4.340 -0.024 0.000 0.268 73 L C 0.912 177.830 176.870 0.081 0.000 1.032 73 L CA -1.152 53.731 54.840 0.072 0.000 0.805 73 L CB 1.896 43.998 42.059 0.072 0.000 1.253 73 L HN 1.116 nan 8.230 nan 0.000 0.452 74 V N -1.155 118.819 119.914 0.100 0.000 2.467 74 V HA 0.818 4.924 4.120 -0.024 0.000 0.260 74 V C -0.131 176.002 176.094 0.065 0.000 0.963 74 V CA 0.077 62.418 62.300 0.068 0.000 0.856 74 V CB 0.295 32.149 31.823 0.053 0.000 1.087 74 V HN 1.086 nan 8.190 nan 0.000 0.467 75 R N 0.000 120.535 120.500 0.058 0.000 0.000 75 R HA 0.000 4.326 4.340 -0.024 0.000 0.000 75 R CA 0.000 56.131 56.100 0.052 0.000 0.000 75 R CB 0.000 30.326 30.300 0.043 0.000 0.000 75 R HN 0.000 nan 8.270 nan 0.000 0.000