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 3l1e_1_A DATA FIRST_RESID 59 DATA SEQUENCE SGISEVRSDR DKFVIFLDVK HFSPEDLTVK VQEDFVEIHG KHNERQDDHG DATA SEQUENCE YISREFHRRY RLPSNVDQSA LSCSLSADGM LTFSGPKIPS GVDAGHSERA DATA SEQUENCE IPVSR 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 59 S HA 0.000 nan 4.470 nan 0.000 0.327 59 S C 0.000 174.599 174.600 -0.002 0.000 1.055 59 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 59 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 60 G N 2.904 111.698 108.800 -0.010 0.000 2.584 60 G HA2 -0.222 3.740 3.960 0.004 0.000 0.229 60 G HA3 -0.222 3.740 3.960 0.004 0.000 0.229 60 G C 0.677 175.578 174.900 0.001 0.000 1.320 60 G CA -0.167 44.932 45.100 -0.002 0.000 0.891 60 G HN 0.972 nan 8.290 nan 0.000 0.573 61 I N 0.308 120.881 120.570 0.005 0.000 2.226 61 I HA 0.118 4.291 4.170 0.004 0.000 0.245 61 I C 1.202 177.326 176.117 0.013 0.000 1.100 61 I CA 2.526 63.824 61.300 -0.005 0.000 1.374 61 I CB -0.271 37.719 38.000 -0.017 0.000 1.057 61 I HN 0.759 nan 8.210 nan 0.000 0.413 62 S N 0.779 116.507 115.700 0.046 0.000 2.594 62 S HA 0.335 4.808 4.470 0.004 0.000 0.296 62 S C -0.750 173.916 174.600 0.109 0.000 1.124 62 S CA -0.648 57.611 58.200 0.099 0.000 1.011 62 S CB 1.142 64.434 63.200 0.152 0.000 1.016 62 S HN 0.389 nan 8.310 nan 0.000 0.485 63 E N 4.100 124.378 120.200 0.129 0.000 2.218 63 E HA 0.590 4.943 4.350 0.004 0.000 0.263 63 E C -1.645 175.004 176.600 0.083 0.000 0.879 63 E CA -0.742 55.742 56.400 0.140 0.000 0.762 63 E CB 1.602 31.419 29.700 0.194 0.000 1.166 63 E HN 0.468 nan 8.360 nan 0.000 0.415 64 V N 5.431 125.364 119.914 0.031 0.000 2.409 64 V HA 0.517 4.639 4.120 0.004 0.000 0.291 64 V C -0.220 175.836 176.094 -0.062 0.000 1.020 64 V CA -0.832 61.401 62.300 -0.110 0.000 0.848 64 V CB 1.417 33.235 31.823 -0.009 0.000 0.990 64 V HN 0.602 nan 8.190 nan 0.000 0.430 65 R N 2.570 122.972 120.500 -0.164 0.000 2.494 65 R HA 0.689 5.032 4.340 0.004 0.000 0.305 65 R C -0.674 175.589 176.300 -0.063 0.000 0.959 65 R CA -0.406 55.663 56.100 -0.052 0.000 0.864 65 R CB 2.065 32.374 30.300 0.015 0.000 1.159 65 R HN 0.637 nan 8.270 nan 0.000 0.446 66 S N 1.985 117.725 115.700 0.066 0.000 2.733 66 S HA 0.388 4.861 4.470 0.004 0.000 0.294 66 S C -1.110 173.548 174.600 0.097 0.000 1.149 66 S CA -0.696 57.597 58.200 0.156 0.000 1.034 66 S CB 0.600 63.971 63.200 0.285 0.000 1.015 66 S HN 0.639 nan 8.310 nan 0.000 0.486 67 D N 2.534 122.980 120.400 0.077 0.000 2.758 67 D HA 0.399 5.041 4.640 0.004 0.000 0.262 67 D C 1.081 177.408 176.300 0.046 0.000 1.113 67 D CA -0.872 53.159 54.000 0.052 0.000 1.114 67 D CB 0.290 41.112 40.800 0.038 0.000 1.363 67 D HN 0.342 nan 8.370 nan 0.000 0.617 68 R N -0.580 119.939 120.500 0.031 0.000 2.120 68 R HA -0.130 4.212 4.340 0.004 0.000 0.234 68 R C 0.510 176.823 176.300 0.023 0.000 1.123 68 R CA 2.134 58.248 56.100 0.024 0.000 0.975 68 R CB -0.200 30.110 30.300 0.016 0.000 0.866 68 R HN 0.660 nan 8.270 nan 0.000 0.446 69 D N -0.644 119.770 120.400 0.024 0.000 2.423 69 D HA -0.005 4.637 4.640 0.004 0.000 0.208 69 D C 0.076 176.390 176.300 0.024 0.000 1.068 69 D CA 0.138 54.149 54.000 0.018 0.000 0.860 69 D CB 0.249 41.056 40.800 0.011 0.000 0.992 69 D HN 0.303 nan 8.370 nan 0.000 0.504 70 K N -1.623 118.801 120.400 0.039 0.000 2.578 70 K HA 0.471 4.793 4.320 0.004 0.000 0.287 70 K C -1.886 174.782 176.600 0.114 0.000 1.010 70 K CA -1.086 55.232 56.287 0.051 0.000 0.889 70 K CB 1.246 33.748 32.500 0.003 0.000 1.514 70 K HN -0.075 nan 8.250 nan 0.000 0.424 71 F N 1.434 121.353 119.950 -0.052 0.000 2.493 71 F HA 0.599 5.128 4.527 0.003 0.000 0.329 71 F C -1.680 174.062 175.800 -0.097 0.000 1.126 71 F CA -0.555 57.417 58.000 -0.046 0.000 0.937 71 F CB 1.916 40.913 39.000 -0.004 0.000 1.146 71 F HN 0.288 nan 8.300 nan 0.000 0.442 72 V N 7.342 126.774 119.914 -0.803 0.000 2.686 72 V HA 0.470 4.592 4.120 0.004 0.000 0.306 72 V C -0.423 175.044 176.094 -1.045 0.000 1.065 72 V CA -0.814 60.991 62.300 -0.824 0.000 0.894 72 V CB 1.947 33.346 31.823 -0.708 0.000 1.004 72 V HN 0.654 nan 8.190 nan 0.000 0.424 73 I N 4.325 124.364 120.570 -0.886 0.000 2.378 73 I HA 0.521 4.693 4.170 0.004 0.000 0.291 73 I C -1.196 174.517 176.117 -0.673 0.000 0.992 73 I CA -0.240 60.612 61.300 -0.747 0.000 1.154 73 I CB 1.512 39.066 38.000 -0.742 0.000 1.315 73 I HN 0.418 nan 8.210 nan 0.000 0.448 74 F N 7.109 126.950 119.950 -0.182 0.000 2.402 74 F HA 0.540 5.071 4.527 0.006 0.000 0.355 74 F C -0.405 175.344 175.800 -0.085 0.000 1.123 74 F CA -0.761 57.175 58.000 -0.107 0.000 1.021 74 F CB 1.476 40.425 39.000 -0.086 0.000 1.160 74 F HN 0.192 nan 8.300 nan 0.000 0.451 75 L N 3.869 125.143 121.223 0.086 0.000 2.376 75 L HA 0.485 4.828 4.340 0.004 0.000 0.275 75 L C -0.870 175.992 176.870 -0.012 0.000 0.987 75 L CA -0.491 54.362 54.840 0.020 0.000 0.828 75 L CB 1.317 43.372 42.059 -0.008 0.000 1.249 75 L HN 0.441 nan 8.230 nan 0.000 0.409 76 D N 3.689 124.068 120.400 -0.036 0.000 2.338 76 D HA 0.231 4.874 4.640 0.004 0.000 0.255 76 D C 0.247 176.501 176.300 -0.076 0.000 1.237 76 D CA 0.167 54.141 54.000 -0.043 0.000 0.883 76 D CB 1.018 41.795 40.800 -0.039 0.000 1.087 76 D HN 0.378 nan 8.370 nan 0.000 0.485 77 V N 2.109 122.009 119.914 -0.024 0.000 2.838 77 V HA 0.193 4.316 4.120 0.004 0.000 0.363 77 V C 1.497 177.703 176.094 0.187 0.000 1.324 77 V CA -0.427 61.921 62.300 0.080 0.000 1.220 77 V CB -0.176 31.649 31.823 0.004 0.000 1.328 77 V HN 0.534 nan 8.190 nan 0.000 0.595 78 K N -0.569 119.836 120.400 0.008 0.000 2.280 78 K HA -0.132 4.190 4.320 0.004 0.000 0.202 78 K C 1.390 177.887 176.600 -0.171 0.000 1.047 78 K CA 1.723 57.939 56.287 -0.118 0.000 0.942 78 K CB -0.426 31.928 32.500 -0.242 0.000 0.739 78 K HN 0.642 nan 8.250 nan 0.000 0.457 79 H N -0.465 118.622 119.070 0.028 0.000 2.547 79 H HA 0.157 4.715 4.556 0.004 0.000 0.266 79 H C -0.167 174.834 175.328 -0.546 0.000 0.988 79 H CA 0.242 56.165 56.048 -0.209 0.000 1.147 79 H CB -0.119 29.502 29.762 -0.235 0.000 1.365 79 H HN 0.103 nan 8.280 nan 0.000 0.589 80 F N 0.091 119.979 119.950 -0.102 0.000 2.497 80 F HA 0.321 4.851 4.527 0.005 0.000 0.331 80 F C 0.862 176.523 175.800 -0.231 0.000 1.060 80 F CA -0.778 57.106 58.000 -0.193 0.000 0.989 80 F CB 1.356 40.399 39.000 0.072 0.000 1.245 80 F HN -0.279 nan 8.300 nan 0.000 0.486 81 S N 1.559 117.251 115.700 -0.014 0.000 2.654 81 S HA 0.284 4.756 4.470 0.004 0.000 0.283 81 S C -1.857 172.835 174.600 0.153 0.000 1.180 81 S CA -1.101 57.145 58.200 0.077 0.000 1.021 81 S CB 1.730 65.017 63.200 0.145 0.000 1.018 81 S HN 0.330 nan 8.310 nan 0.000 0.532 82 P HA -0.163 nan 4.420 nan 0.000 0.216 82 P C 1.373 178.741 177.300 0.113 0.000 1.150 82 P CA 0.945 64.108 63.100 0.105 0.000 0.837 82 P CB 0.024 31.770 31.700 0.077 0.000 0.786 83 E N -0.561 119.710 120.200 0.117 0.000 2.478 83 E HA -0.150 4.202 4.350 0.004 0.000 0.198 83 E C 0.466 177.146 176.600 0.133 0.000 1.046 83 E CA 0.964 57.430 56.400 0.109 0.000 0.870 83 E CB -0.826 28.932 29.700 0.097 0.000 0.818 83 E HN 0.272 nan 8.360 nan 0.000 0.527 84 D N 0.926 121.438 120.400 0.187 0.000 2.355 84 D HA 0.138 4.780 4.640 0.004 0.000 0.218 84 D C 0.482 176.874 176.300 0.155 0.000 1.004 84 D CA 0.294 54.433 54.000 0.231 0.000 0.880 84 D CB 0.291 41.340 40.800 0.416 0.000 0.911 84 D HN 0.226 nan 8.370 nan 0.000 0.528 85 L N 0.521 121.808 121.223 0.107 0.000 2.322 85 L HA 0.413 4.756 4.340 0.004 0.000 0.279 85 L C 0.411 177.307 176.870 0.044 0.000 1.036 85 L CA -0.528 54.337 54.840 0.043 0.000 0.807 85 L CB 1.882 43.979 42.059 0.064 0.000 1.226 85 L HN -0.164 nan 8.230 nan 0.000 0.433 86 T N -0.543 114.023 114.554 0.021 0.000 2.900 86 T HA 0.759 5.111 4.350 0.004 0.000 0.295 86 T C -0.752 173.967 174.700 0.032 0.000 1.044 86 T CA -0.750 61.372 62.100 0.036 0.000 0.995 86 T CB 2.059 70.947 68.868 0.033 0.000 1.072 86 T HN 0.198 nan 8.240 nan 0.000 0.473 87 V N 2.684 122.630 119.914 0.054 0.000 2.525 87 V HA 0.578 4.700 4.120 0.004 0.000 0.299 87 V C -0.480 175.658 176.094 0.073 0.000 1.034 87 V CA -0.828 61.508 62.300 0.060 0.000 0.863 87 V CB 1.648 33.538 31.823 0.113 0.000 0.999 87 V HN 0.946 nan 8.190 nan 0.000 0.423 88 K N 3.247 123.683 120.400 0.060 0.000 2.385 88 K HA 0.856 5.179 4.320 0.004 0.000 0.248 88 K C -1.541 175.106 176.600 0.078 0.000 0.955 88 K CA -0.943 55.388 56.287 0.074 0.000 0.816 88 K CB 3.104 35.645 32.500 0.068 0.000 1.250 88 K HN 0.357 nan 8.250 nan 0.000 0.434 89 V N 2.454 122.425 119.914 0.094 0.000 2.444 89 V HA 0.358 4.480 4.120 0.004 0.000 0.294 89 V C -0.793 175.356 176.094 0.093 0.000 1.022 89 V CA -0.621 61.740 62.300 0.101 0.000 0.850 89 V CB 1.450 33.348 31.823 0.124 0.000 0.992 89 V HN 0.690 nan 8.190 nan 0.000 0.426 90 Q N 2.558 122.427 119.800 0.115 0.000 2.320 90 Q HA 0.374 4.716 4.340 0.004 0.000 0.272 90 Q C -0.594 175.495 176.000 0.149 0.000 1.023 90 Q CA -0.724 55.144 55.803 0.109 0.000 0.855 90 Q CB 2.601 31.400 28.738 0.103 0.000 1.367 90 Q HN 0.861 nan 8.270 nan 0.000 0.406 91 E N 1.618 121.875 120.200 0.094 0.000 2.360 91 E HA -0.283 4.069 4.350 0.004 0.000 0.238 91 E C -0.974 175.600 176.600 -0.043 0.000 1.186 91 E CA 0.821 57.268 56.400 0.079 0.000 0.719 91 E CB -1.025 28.779 29.700 0.173 0.000 1.236 91 E HN 0.770 nan 8.360 nan 0.000 0.386 92 D N -2.403 117.942 120.400 -0.092 0.000 2.945 92 D HA -0.212 4.430 4.640 0.004 0.000 0.225 92 D C -0.431 175.620 176.300 -0.414 0.000 1.158 92 D CA 1.410 55.264 54.000 -0.242 0.000 0.805 92 D CB -1.108 39.507 40.800 -0.309 0.000 1.098 92 D HN 0.221 nan 8.370 nan 0.000 0.426 93 F N -0.423 119.525 119.950 -0.004 0.000 2.546 93 F HA 0.479 5.008 4.527 0.003 0.000 0.320 93 F C 0.325 176.122 175.800 -0.005 0.000 1.076 93 F CA -0.997 57.006 58.000 0.005 0.000 0.928 93 F CB 1.896 40.911 39.000 0.025 0.000 1.189 93 F HN -0.228 nan 8.300 nan 0.000 0.465 94 V N 3.379 123.403 119.914 0.184 0.000 2.427 94 V HA 0.489 4.612 4.120 0.004 0.000 0.286 94 V C -0.803 175.341 176.094 0.083 0.000 1.034 94 V CA -0.266 62.038 62.300 0.006 0.000 0.893 94 V CB 1.336 32.911 31.823 -0.413 0.000 0.982 94 V HN 0.681 nan 8.190 nan 0.000 0.452 95 E N 7.412 127.640 120.200 0.048 0.000 2.145 95 E HA 0.457 4.809 4.350 0.004 0.000 0.262 95 E C -0.984 175.562 176.600 -0.089 0.000 0.883 95 E CA -0.190 56.236 56.400 0.043 0.000 0.748 95 E CB 2.119 31.931 29.700 0.186 0.000 1.140 95 E HN 0.618 nan 8.360 nan 0.000 0.417 96 I N 2.413 122.828 120.570 -0.260 0.000 2.378 96 I HA 0.304 4.476 4.170 0.004 0.000 0.291 96 I C -0.268 175.579 176.117 -0.451 0.000 0.992 96 I CA -0.710 60.482 61.300 -0.180 0.000 1.154 96 I CB 1.311 39.342 38.000 0.051 0.000 1.315 96 I HN 0.412 nan 8.210 nan 0.000 0.448 97 H N 3.320 122.107 119.070 -0.472 0.000 2.690 97 H HA 0.786 5.344 4.556 0.004 0.000 0.368 97 H C -0.550 174.278 175.328 -0.835 0.000 1.150 97 H CA -0.397 55.248 56.048 -0.672 0.000 1.174 97 H CB 2.245 31.875 29.762 -0.220 0.000 1.684 97 H HN 0.722 nan 8.280 nan 0.000 0.538 98 G N 2.565 110.484 108.800 -1.468 0.000 2.682 98 G HA2 0.468 4.430 3.960 0.004 0.000 0.300 98 G HA3 0.468 4.430 3.960 0.004 0.000 0.300 98 G C -1.801 172.974 174.900 -0.208 0.000 1.391 98 G CA -0.815 43.818 45.100 -0.778 0.000 0.990 98 G HN 0.594 nan 8.290 nan 0.000 0.501 99 K N 0.458 121.031 120.400 0.288 0.000 2.535 99 K HA 0.512 4.834 4.320 0.004 0.000 0.250 99 K C -2.016 174.867 176.600 0.472 0.000 0.948 99 K CA -0.883 55.653 56.287 0.416 0.000 0.796 99 K CB 1.971 34.629 32.500 0.264 0.000 1.216 99 K HN 0.706 nan 8.250 nan 0.000 0.432 100 H N 2.251 121.474 119.070 0.255 0.000 2.782 100 H HA 0.491 5.049 4.556 0.003 0.000 0.347 100 H C -1.490 173.856 175.328 0.030 0.000 1.038 100 H CA -0.575 55.517 56.048 0.073 0.000 1.255 100 H CB 1.117 30.774 29.762 -0.175 0.000 1.623 100 H HN 0.544 nan 8.280 nan 0.000 0.525 101 N N 3.108 121.576 118.700 -0.387 0.000 2.314 101 N HA 0.350 5.093 4.740 0.004 0.000 0.304 101 N C -1.111 174.207 175.510 -0.320 0.000 1.073 101 N CA -0.684 52.247 53.050 -0.197 0.000 0.822 101 N CB 1.990 40.439 38.487 -0.064 0.000 1.280 101 N HN 0.627 nan 8.380 nan 0.000 0.489 102 E N 0.148 120.295 120.200 -0.089 0.000 2.292 102 E HA 0.288 4.640 4.350 0.004 0.000 0.272 102 E C -0.764 175.868 176.600 0.053 0.000 0.881 102 E CA -0.790 55.582 56.400 -0.046 0.000 0.754 102 E CB 2.751 32.451 29.700 0.001 0.000 1.201 102 E HN 0.300 nan 8.360 nan 0.000 0.425 103 R N 2.314 122.832 120.500 0.029 0.000 2.590 103 R HA 0.078 4.420 4.340 0.004 0.000 0.274 103 R C -0.410 175.914 176.300 0.039 0.000 1.061 103 R CA 0.260 56.391 56.100 0.051 0.000 1.081 103 R CB 0.556 30.862 30.300 0.010 0.000 0.984 103 R HN 0.425 nan 8.270 nan 0.000 0.448 104 Q N 1.845 121.671 119.800 0.042 0.000 2.552 104 Q HA 0.222 4.565 4.340 0.004 0.000 0.289 104 Q C -1.062 174.927 176.000 -0.019 0.000 1.097 104 Q CA -0.842 54.966 55.803 0.009 0.000 0.812 104 Q CB 1.378 30.120 28.738 0.006 0.000 1.460 104 Q HN 0.677 nan 8.270 nan 0.000 0.452 105 D N 1.248 121.630 120.400 -0.030 0.000 2.449 105 D HA 0.029 4.671 4.640 0.004 0.000 0.236 105 D C -0.175 176.084 176.300 -0.069 0.000 1.149 105 D CA 0.787 54.753 54.000 -0.058 0.000 0.878 105 D CB 0.269 41.045 40.800 -0.039 0.000 1.198 105 D HN 0.441 nan 8.370 nan 0.000 0.446 106 D N 1.352 121.667 120.400 -0.142 0.000 2.716 106 D HA -0.251 4.392 4.640 0.004 0.000 0.239 106 D C -0.540 175.745 176.300 -0.025 0.000 1.125 106 D CA 0.592 54.529 54.000 -0.106 0.000 0.681 106 D CB -1.178 39.632 40.800 0.016 0.000 1.070 106 D HN 0.711 nan 8.370 nan 0.000 0.432 107 H N -3.866 115.222 119.070 0.031 0.000 3.080 107 H HA -0.161 4.397 4.556 0.004 0.000 0.254 107 H C 1.074 176.448 175.328 0.076 0.000 1.179 107 H CA 1.271 57.346 56.048 0.045 0.000 1.144 107 H CB -1.695 28.088 29.762 0.035 0.000 1.261 107 H HN 0.481 nan 8.280 nan 0.000 0.333 108 G N -0.091 108.773 108.800 0.106 0.000 2.580 108 G HA2 0.496 4.458 3.960 0.004 0.000 0.278 108 G HA3 0.496 4.458 3.960 0.004 0.000 0.278 108 G C -0.425 174.586 174.900 0.184 0.000 1.212 108 G CA -0.042 45.121 45.100 0.106 0.000 0.939 108 G HN 0.391 nan 8.290 nan 0.000 0.513 109 Y N -1.616 118.683 120.300 -0.002 0.000 2.624 109 Y HA 0.694 5.246 4.550 0.004 0.000 0.334 109 Y C -1.757 174.132 175.900 -0.019 0.000 1.155 109 Y CA -1.719 56.371 58.100 -0.016 0.000 1.046 109 Y CB 1.502 39.952 38.460 -0.017 0.000 1.316 109 Y HN 0.662 nan 8.280 nan 0.000 0.457 110 I N 2.237 122.793 120.570 -0.023 0.000 2.545 110 I HA 0.694 4.866 4.170 0.004 0.000 0.292 110 I C -1.244 174.898 176.117 0.042 0.000 1.040 110 I CA -0.382 60.843 61.300 -0.124 0.000 1.068 110 I CB 2.099 40.053 38.000 -0.077 0.000 1.251 110 I HN 0.728 nan 8.210 nan 0.000 0.424 111 S N 7.082 122.786 115.700 0.006 0.000 2.454 111 S HA 0.694 5.167 4.470 0.004 0.000 0.306 111 S C -0.645 173.987 174.600 0.054 0.000 1.100 111 S CA -0.642 57.617 58.200 0.098 0.000 1.087 111 S CB 0.683 63.995 63.200 0.186 0.000 1.019 111 S HN 0.654 nan 8.310 nan 0.000 0.480 112 R N 2.634 123.177 120.500 0.071 0.000 2.562 112 R HA 0.562 4.905 4.340 0.004 0.000 0.298 112 R C -0.893 175.597 176.300 0.316 0.000 0.961 112 R CA -0.701 55.463 56.100 0.106 0.000 0.881 112 R CB 1.911 32.167 30.300 -0.073 0.000 1.159 112 R HN 0.725 nan 8.270 nan 0.000 0.450 113 E N 2.972 123.387 120.200 0.358 0.000 2.366 113 E HA 0.461 4.814 4.350 0.004 0.000 0.278 113 E C -1.693 175.062 176.600 0.258 0.000 0.923 113 E CA -0.755 55.828 56.400 0.305 0.000 0.761 113 E CB 1.515 31.319 29.700 0.172 0.000 1.231 113 E HN 0.409 nan 8.360 nan 0.000 0.443 114 F N 0.561 120.426 119.950 -0.141 0.000 2.662 114 F HA 0.650 5.179 4.527 0.003 0.000 0.312 114 F C -1.627 173.899 175.800 -0.457 0.000 1.113 114 F CA -0.890 56.984 58.000 -0.211 0.000 0.951 114 F CB 1.422 40.323 39.000 -0.165 0.000 1.344 114 F HN 0.508 nan 8.300 nan 0.000 0.462 115 H N 1.168 120.120 119.070 -0.196 0.000 2.679 115 H HA 0.694 5.252 4.556 0.003 0.000 0.360 115 H C -1.481 173.909 175.328 0.102 0.000 1.105 115 H CA -0.760 55.194 56.048 -0.156 0.000 1.196 115 H CB 1.381 31.134 29.762 -0.015 0.000 1.636 115 H HN 0.730 nan 8.280 nan 0.000 0.531 116 R N 3.549 123.915 120.500 -0.223 0.000 2.502 116 R HA 0.314 4.656 4.340 0.004 0.000 0.300 116 R C -1.212 174.934 176.300 -0.256 0.000 0.984 116 R CA -0.765 55.235 56.100 -0.167 0.000 0.882 116 R CB 1.252 31.482 30.300 -0.118 0.000 1.180 116 R HN 0.836 nan 8.270 nan 0.000 0.444 117 R N 3.521 123.906 120.500 -0.192 0.000 2.346 117 R HA 0.387 4.729 4.340 0.004 0.000 0.311 117 R C -1.170 175.012 176.300 -0.196 0.000 0.983 117 R CA -0.282 55.752 56.100 -0.110 0.000 0.880 117 R CB 0.780 31.000 30.300 -0.134 0.000 1.100 117 R HN 0.489 nan 8.270 nan 0.000 0.453 118 Y N 2.302 122.679 120.300 0.128 0.000 2.425 118 Y HA 0.336 4.888 4.550 0.003 0.000 0.344 118 Y C -0.001 176.085 175.900 0.310 0.000 0.969 118 Y CA -1.078 57.138 58.100 0.193 0.000 1.052 118 Y CB 1.486 40.030 38.460 0.140 0.000 1.215 118 Y HN 0.505 nan 8.280 nan 0.000 0.451 119 R N 2.618 123.368 120.500 0.418 0.000 2.489 119 R HA 0.294 4.636 4.340 0.004 0.000 0.287 119 R C -1.510 174.725 176.300 -0.108 0.000 1.053 119 R CA 0.097 56.241 56.100 0.073 0.000 1.036 119 R CB -0.070 30.230 30.300 -0.000 0.000 0.966 119 R HN 0.762 nan 8.270 nan 0.000 0.432 120 L N 8.005 129.063 121.223 -0.275 0.000 2.276 120 L HA 0.404 4.746 4.340 0.004 0.000 0.286 120 L C -1.800 174.798 176.870 -0.455 0.000 1.061 120 L CA -2.234 52.327 54.840 -0.465 0.000 0.807 120 L CB 1.460 43.365 42.059 -0.257 0.000 1.177 120 L HN 0.567 nan 8.230 nan 0.000 0.429 121 P HA -0.030 nan 4.420 nan 0.000 0.267 121 P C 0.487 177.652 177.300 -0.225 0.000 1.200 121 P CA 0.123 63.025 63.100 -0.329 0.000 0.772 121 P CB 0.827 32.349 31.700 -0.296 0.000 0.855 122 S N 1.866 117.473 115.700 -0.154 0.000 2.474 122 S HA -0.109 4.364 4.470 0.004 0.000 0.235 122 S C 1.247 175.796 174.600 -0.086 0.000 0.997 122 S CA 1.248 59.378 58.200 -0.116 0.000 0.949 122 S CB -0.787 62.358 63.200 -0.091 0.000 0.766 122 S HN 0.566 nan 8.310 nan 0.000 0.517 123 N N 0.681 119.334 118.700 -0.078 0.000 2.235 123 N HA 0.081 4.823 4.740 0.004 0.000 0.209 123 N C -0.129 175.354 175.510 -0.045 0.000 1.122 123 N CA -0.102 52.918 53.050 -0.051 0.000 0.845 123 N CB -0.319 38.148 38.487 -0.034 0.000 1.004 123 N HN 0.137 nan 8.380 nan 0.000 0.499 124 V N 1.401 121.274 119.914 -0.068 0.000 2.637 124 V HA 0.008 4.131 4.120 0.004 0.000 0.296 124 V C 0.263 176.340 176.094 -0.028 0.000 1.046 124 V CA -0.428 61.847 62.300 -0.042 0.000 1.066 124 V CB 0.967 32.752 31.823 -0.064 0.000 0.968 124 V HN 0.192 nan 8.190 nan 0.000 0.483 125 D N 3.888 124.279 120.400 -0.015 0.000 2.359 125 D HA 0.094 4.736 4.640 0.004 0.000 0.250 125 D C 0.991 177.287 176.300 -0.006 0.000 1.264 125 D CA 0.186 54.178 54.000 -0.013 0.000 0.911 125 D CB 1.033 41.824 40.800 -0.014 0.000 1.056 125 D HN 0.586 nan 8.370 nan 0.000 0.499 126 Q N 1.503 121.304 119.800 0.001 0.000 2.515 126 Q HA -0.065 4.278 4.340 0.004 0.000 0.212 126 Q C 1.451 177.461 176.000 0.018 0.000 0.970 126 Q CA 0.495 56.312 55.803 0.022 0.000 0.941 126 Q CB 0.179 28.933 28.738 0.027 0.000 0.998 126 Q HN 0.474 nan 8.270 nan 0.000 0.518 127 S N -1.027 114.675 115.700 0.003 0.000 2.575 127 S HA 0.287 4.760 4.470 0.004 0.000 0.215 127 S C 1.105 175.699 174.600 -0.011 0.000 0.966 127 S CA 0.080 58.280 58.200 0.001 0.000 0.911 127 S CB 0.646 63.845 63.200 -0.001 0.000 0.780 127 S HN 0.231 nan 8.310 nan 0.000 0.514 128 A N 1.105 123.911 122.820 -0.023 0.000 2.674 128 A HA 0.596 4.918 4.320 0.004 0.000 0.286 128 A C 0.021 177.556 177.584 -0.082 0.000 0.980 128 A CA -0.598 51.413 52.037 -0.042 0.000 1.028 128 A CB 0.032 19.009 19.000 -0.037 0.000 1.199 128 A HN 0.472 nan 8.150 nan 0.000 0.499 129 L N 1.412 122.580 121.223 -0.092 0.000 2.395 129 L HA 0.569 4.911 4.340 0.004 0.000 0.269 129 L C 0.636 177.373 176.870 -0.222 0.000 1.133 129 L CA -0.202 54.512 54.840 -0.211 0.000 0.812 129 L CB 1.570 43.548 42.059 -0.134 0.000 1.125 129 L HN 0.474 nan 8.230 nan 0.000 0.452 130 S N 0.940 116.419 115.700 -0.368 0.000 2.588 130 S HA 0.696 5.168 4.470 0.004 0.000 0.275 130 S C -1.126 173.305 174.600 -0.281 0.000 1.130 130 S CA -0.847 57.211 58.200 -0.237 0.000 0.855 130 S CB 2.038 65.138 63.200 -0.166 0.000 1.116 130 S HN 0.722 nan 8.310 nan 0.000 0.472 131 C N 2.188 121.428 119.300 -0.099 0.000 2.891 131 C HA 0.911 5.373 4.460 0.004 0.000 0.342 131 C C -0.789 174.209 174.990 0.013 0.000 1.126 131 C CA 0.376 59.389 59.018 -0.008 0.000 1.322 131 C CB 0.772 28.596 27.740 0.139 0.000 1.763 131 C HN 1.483 nan 8.230 nan 0.000 0.491 132 S N 4.607 120.320 115.700 0.022 0.000 2.579 132 S HA 0.822 5.294 4.470 0.004 0.000 0.272 132 S C -1.616 173.012 174.600 0.045 0.000 1.141 132 S CA -0.729 57.488 58.200 0.029 0.000 0.843 132 S CB 1.661 64.869 63.200 0.014 0.000 1.122 132 S HN 1.118 nan 8.310 nan 0.000 0.468 133 L N 2.711 123.961 121.223 0.046 0.000 2.333 133 L HA 0.724 5.066 4.340 0.004 0.000 0.280 133 L C 0.206 177.099 176.870 0.040 0.000 1.004 133 L CA 0.011 54.881 54.840 0.050 0.000 0.820 133 L CB 1.821 43.914 42.059 0.057 0.000 1.247 133 L HN 1.048 nan 8.230 nan 0.000 0.416 134 S N 3.554 119.277 115.700 0.038 0.000 2.645 134 S HA 0.573 5.045 4.470 0.004 0.000 0.266 134 S C 1.365 175.975 174.600 0.017 0.000 1.258 134 S CA -0.097 58.118 58.200 0.025 0.000 0.990 134 S CB 1.210 64.423 63.200 0.021 0.000 0.967 134 S HN 0.932 nan 8.310 nan 0.000 0.556 135 A N 1.153 123.978 122.820 0.009 0.000 1.940 135 A HA -0.142 4.180 4.320 0.004 0.000 0.219 135 A C 1.710 179.292 177.584 -0.003 0.000 1.176 135 A CA 1.780 53.819 52.037 0.004 0.000 0.631 135 A CB -1.047 17.953 19.000 0.000 0.000 0.814 135 A HN 0.970 nan 8.150 nan 0.000 0.446 136 D N -2.105 118.289 120.400 -0.010 0.000 2.328 136 D HA 0.260 4.902 4.640 0.004 0.000 0.226 136 D C 1.046 177.331 176.300 -0.026 0.000 1.066 136 D CA 0.855 54.841 54.000 -0.023 0.000 0.861 136 D CB -0.553 40.229 40.800 -0.030 0.000 0.912 136 D HN 0.878 nan 8.370 nan 0.000 0.521 137 G N 0.523 109.320 108.800 -0.006 0.000 2.130 137 G HA2 -0.209 3.753 3.960 0.004 0.000 0.216 137 G HA3 -0.209 3.753 3.960 0.004 0.000 0.216 137 G C -0.014 174.893 174.900 0.012 0.000 0.999 137 G CA -0.092 45.011 45.100 0.004 0.000 0.686 137 G HN 0.185 nan 8.290 nan 0.000 0.515 138 M N 0.211 119.821 119.600 0.017 0.000 2.157 138 M HA 0.539 5.021 4.480 0.004 0.000 0.354 138 M C 0.134 176.473 176.300 0.065 0.000 1.170 138 M CA -1.133 54.190 55.300 0.038 0.000 1.060 138 M CB 1.194 33.817 32.600 0.038 0.000 1.615 138 M HN 0.194 nan 8.290 nan 0.000 0.460 139 L N 3.998 125.260 121.223 0.065 0.000 2.276 139 L HA 0.428 4.770 4.340 0.004 0.000 0.286 139 L C -0.305 176.612 176.870 0.078 0.000 1.061 139 L CA 0.573 55.454 54.840 0.069 0.000 0.807 139 L CB 1.077 43.170 42.059 0.058 0.000 1.177 139 L HN 0.680 nan 8.230 nan 0.000 0.429 140 T N 6.070 120.661 114.554 0.061 0.000 2.786 140 T HA 0.388 4.740 4.350 0.004 0.000 0.283 140 T C -0.951 173.726 174.700 -0.037 0.000 0.992 140 T CA -0.075 62.010 62.100 -0.026 0.000 0.954 140 T CB 0.408 69.289 68.868 0.023 0.000 0.934 140 T HN 0.376 nan 8.240 nan 0.000 0.440 141 F N 2.750 122.540 119.950 -0.266 0.000 2.458 141 F HA 0.719 5.247 4.527 0.002 0.000 0.336 141 F C -0.088 175.556 175.800 -0.260 0.000 1.114 141 F CA -0.302 57.578 58.000 -0.199 0.000 0.987 141 F CB 1.370 40.270 39.000 -0.168 0.000 1.130 141 F HN 0.502 nan 8.300 nan 0.000 0.458 142 S N 3.299 118.519 115.700 -0.799 0.000 2.564 142 S HA 0.891 5.363 4.470 0.004 0.000 0.274 142 S C -0.845 173.452 174.600 -0.504 0.000 1.124 142 S CA -0.246 57.653 58.200 -0.501 0.000 0.869 142 S CB 1.623 64.632 63.200 -0.318 0.000 1.105 142 S HN 1.220 nan 8.310 nan 0.000 0.472 143 G N 2.748 111.438 108.800 -0.182 0.000 2.733 143 G HA2 0.667 4.629 3.960 0.004 0.000 0.297 143 G HA3 0.667 4.629 3.960 0.004 0.000 0.297 143 G C -3.425 171.466 174.900 -0.015 0.000 1.422 143 G CA -1.222 43.816 45.100 -0.103 0.000 0.942 143 G HN 0.494 nan 8.290 nan 0.000 0.510 144 P HA 0.309 nan 4.420 nan 0.000 0.277 144 P C -0.600 176.705 177.300 0.008 0.000 1.240 144 P CA -0.335 62.761 63.100 -0.006 0.000 0.798 144 P CB 1.737 33.426 31.700 -0.019 0.000 0.979 145 K N 1.783 122.193 120.400 0.016 0.000 2.185 145 K HA 0.364 4.686 4.320 0.004 0.000 0.271 145 K C 0.417 177.017 176.600 -0.000 0.000 1.013 145 K CA -0.758 55.535 56.287 0.009 0.000 0.943 145 K CB 0.447 32.958 32.500 0.017 0.000 0.998 145 K HN 0.433 nan 8.250 nan 0.000 0.468 146 I N 5.159 125.725 120.570 -0.006 0.000 2.618 146 I HA 0.002 4.174 4.170 0.004 0.000 0.284 146 I C -1.515 174.600 176.117 -0.005 0.000 1.146 146 I CA -1.569 59.727 61.300 -0.007 0.000 1.425 146 I CB 0.138 38.132 38.000 -0.011 0.000 1.383 146 I HN 0.408 nan 8.210 nan 0.000 0.562 147 P HA 0.001 nan 4.420 nan 0.000 0.269 147 P C -0.281 177.018 177.300 -0.003 0.000 1.215 147 P CA -0.278 62.821 63.100 -0.002 0.000 0.780 147 P CB 0.692 32.392 31.700 -0.000 0.000 0.898 148 S N 0.592 116.290 115.700 -0.003 0.000 2.568 148 S HA 0.205 4.677 4.470 0.004 0.000 0.282 148 S C 1.651 176.249 174.600 -0.004 0.000 1.338 148 S CA 0.151 58.348 58.200 -0.005 0.000 1.045 148 S CB -0.242 62.954 63.200 -0.007 0.000 0.873 148 S HN 0.600 nan 8.310 nan 0.000 0.516 149 G N 2.958 111.755 108.800 -0.004 0.000 2.985 149 G HA2 0.157 4.119 3.960 0.004 0.000 0.209 149 G HA3 0.157 4.119 3.960 0.004 0.000 0.209 149 G C 0.193 175.091 174.900 -0.002 0.000 1.165 149 G CA -0.144 44.956 45.100 -0.001 0.000 0.776 149 G HN 0.652 nan 8.290 nan 0.000 0.541 150 V N 1.954 121.862 119.914 -0.009 0.000 2.540 150 V HA 0.096 4.218 4.120 0.004 0.000 0.297 150 V C 0.591 176.670 176.094 -0.025 0.000 1.024 150 V CA 0.247 62.535 62.300 -0.020 0.000 1.105 150 V CB 0.623 32.429 31.823 -0.028 0.000 0.938 150 V HN 0.487 nan 8.190 nan 0.000 0.482 151 D N 1.844 122.228 120.400 -0.028 0.000 3.012 151 D HA -0.186 4.457 4.640 0.004 0.000 0.222 151 D C 0.641 176.972 176.300 0.052 0.000 1.167 151 D CA 1.256 55.248 54.000 -0.014 0.000 0.854 151 D CB -0.971 39.757 40.800 -0.119 0.000 1.107 151 D HN 0.951 nan 8.370 nan 0.000 0.421 152 A N -0.117 122.724 122.820 0.035 0.000 2.545 152 A HA 0.443 4.765 4.320 0.004 0.000 0.253 152 A C 1.770 179.387 177.584 0.055 0.000 1.074 152 A CA 1.266 53.325 52.037 0.037 0.000 0.760 152 A CB 0.096 19.109 19.000 0.021 0.000 1.005 152 A HN 1.119 nan 8.150 nan 0.000 0.506 153 G N 1.668 110.501 108.800 0.054 0.000 2.153 153 G HA2 -0.345 3.618 3.960 0.004 0.000 0.252 153 G HA3 -0.345 3.618 3.960 0.004 0.000 0.252 153 G C 0.651 175.590 174.900 0.064 0.000 0.994 153 G CA 1.374 46.501 45.100 0.045 0.000 0.698 153 G HN 1.463 nan 8.290 nan 0.000 0.521 154 H N 0.228 119.297 119.070 -0.001 0.000 2.333 154 H HA 0.156 4.713 4.556 0.003 0.000 0.302 154 H C 2.629 177.956 175.328 -0.001 0.000 1.075 154 H CA 2.769 58.816 56.048 -0.001 0.000 1.348 154 H CB 0.140 29.901 29.762 -0.001 0.000 1.393 154 H HN 0.342 nan 8.280 nan 0.000 0.509 155 S N -0.815 114.880 115.700 -0.009 0.000 2.517 155 S HA 0.056 4.528 4.470 0.004 0.000 0.228 155 S C 0.161 174.736 174.600 -0.042 0.000 1.060 155 S CA 0.320 58.479 58.200 -0.068 0.000 0.937 155 S CB 0.302 63.524 63.200 0.037 0.000 0.840 155 S HN 0.683 nan 8.310 nan 0.000 0.546 156 E N 1.136 121.334 120.200 -0.003 0.000 2.195 156 E HA 0.586 4.939 4.350 0.004 0.000 0.271 156 E C -0.638 175.962 176.600 0.001 0.000 0.923 156 E CA -0.915 55.482 56.400 -0.005 0.000 0.790 156 E CB 1.669 31.370 29.700 0.003 0.000 1.155 156 E HN 0.059 nan 8.360 nan 0.000 0.402 157 R N 1.891 122.388 120.500 -0.005 0.000 2.494 157 R HA 0.555 4.897 4.340 0.004 0.000 0.305 157 R C -0.938 175.362 176.300 -0.001 0.000 0.959 157 R CA -0.558 55.541 56.100 -0.002 0.000 0.864 157 R CB 1.627 31.922 30.300 -0.008 0.000 1.159 157 R HN 0.723 nan 8.270 nan 0.000 0.446 158 A N 5.471 128.293 122.820 0.002 0.000 2.477 158 A HA 0.302 4.624 4.320 0.004 0.000 0.246 158 A C -0.185 177.399 177.584 -0.000 0.000 1.078 158 A CA -0.132 51.905 52.037 0.001 0.000 0.770 158 A CB 0.237 19.238 19.000 0.002 0.000 1.011 158 A HN 0.578 nan 8.150 nan 0.000 0.494 159 I N 3.470 124.039 120.570 -0.001 0.000 2.389 159 I HA 0.319 4.492 4.170 0.004 0.000 0.288 159 I C -2.069 174.047 176.117 -0.001 0.000 0.999 159 I CA -2.214 59.085 61.300 -0.002 0.000 1.129 159 I CB 0.848 38.846 38.000 -0.003 0.000 1.288 159 I HN 0.461 nan 8.210 nan 0.000 0.444 160 P HA 0.185 nan 4.420 nan 0.000 0.268 160 P C -0.559 176.740 177.300 -0.001 0.000 1.205 160 P CA -0.192 62.908 63.100 -0.001 0.000 0.771 160 P CB 0.689 32.388 31.700 -0.001 0.000 0.858 161 V N 2.610 122.523 119.914 -0.001 0.000 2.311 161 V HA 0.231 4.353 4.120 0.004 0.000 0.275 161 V C 0.353 176.447 176.094 -0.001 0.000 1.022 161 V CA -0.545 61.754 62.300 -0.001 0.000 0.830 161 V CB 0.927 32.749 31.823 -0.001 0.000 1.012 161 V HN 0.715 nan 8.190 nan 0.000 0.452 162 S N 6.351 122.051 115.700 -0.001 0.000 2.537 162 S HA 0.746 5.219 4.470 0.004 0.000 0.275 162 S C -0.215 174.385 174.600 -0.001 0.000 1.272 162 S CA -0.801 57.398 58.200 -0.001 0.000 1.050 162 S CB 1.427 64.627 63.200 -0.001 0.000 0.961 162 S HN 0.705 nan 8.310 nan 0.000 0.496 163 R N 0.000 120.500 120.500 -0.000 0.000 2.786 163 R HA 0.000 4.342 4.340 0.004 0.000 0.208 163 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 163 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 163 R HN 0.000 nan 8.270 nan 0.000 0.535