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 1pcf_1_H DATA FIRST_RESID 62 DATA SEQUENCE AMFQIGKMRY VSVRDFKGKV LIDIREYWMD PEGEMKPGRK GISLNPEQWS DATA SEQUENCE QLKEQISDID DAVRKL 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 62 A HA 0.000 nan 4.320 nan 0.000 0.244 62 A C 0.000 177.330 177.584 -0.423 0.000 1.274 62 A CA 0.000 51.874 52.037 -0.272 0.000 0.836 62 A CB 0.000 18.875 19.000 -0.209 0.000 0.831 63 M N 1.634 120.850 119.600 -0.640 0.000 2.383 63 M HA 0.641 5.121 4.480 -0.000 0.000 0.325 63 M C -1.683 174.200 176.300 -0.696 0.000 1.092 63 M CA -0.034 54.983 55.300 -0.473 0.000 0.961 63 M CB 1.002 33.386 32.600 -0.360 0.000 1.672 63 M HN 0.597 nan 8.290 nan 0.000 0.438 64 F N 0.971 120.988 119.950 0.113 0.000 2.539 64 F HA 0.375 4.902 4.527 -0.000 0.000 0.328 64 F C 0.297 176.165 175.800 0.114 0.000 1.148 64 F CA -0.725 57.333 58.000 0.096 0.000 0.940 64 F CB 1.492 40.514 39.000 0.037 0.000 1.194 64 F HN 0.506 nan 8.300 nan 0.000 0.438 65 Q N 4.076 123.985 119.800 0.182 0.000 2.296 65 Q HA 0.388 4.728 4.340 -0.000 0.000 0.262 65 Q C 0.657 176.603 176.000 -0.091 0.000 0.981 65 Q CA -0.054 55.655 55.803 -0.155 0.000 0.905 65 Q CB 0.945 29.556 28.738 -0.212 0.000 1.186 65 Q HN 0.904 nan 8.270 nan 0.000 0.399 66 I N 0.241 120.717 120.570 -0.155 0.000 4.154 66 I HA 0.582 4.752 4.170 -0.000 0.000 0.334 66 I C 0.368 176.425 176.117 -0.099 0.000 1.371 66 I CA -0.217 61.041 61.300 -0.071 0.000 1.110 66 I CB 0.928 38.927 38.000 -0.003 0.000 1.085 66 I HN 0.534 nan 8.210 nan 0.000 0.398 67 G N 1.043 109.733 108.800 -0.184 0.000 2.441 67 G HA2 0.282 4.242 3.960 -0.000 0.000 0.294 67 G HA3 0.282 4.242 3.960 -0.000 0.000 0.294 67 G C -1.636 173.150 174.900 -0.190 0.000 1.393 67 G CA -1.071 43.946 45.100 -0.138 0.000 0.796 67 G HN 0.079 nan 8.290 nan 0.000 0.494 68 K N 1.241 121.573 120.400 -0.113 0.000 2.447 68 K HA 0.282 4.602 4.320 -0.000 0.000 0.281 68 K C 0.477 177.026 176.600 -0.085 0.000 1.031 68 K CA 0.094 56.325 56.287 -0.092 0.000 1.019 68 K CB 0.251 32.719 32.500 -0.052 0.000 0.918 68 K HN 0.467 nan 8.250 nan 0.000 0.476 69 M N -0.252 119.312 119.600 -0.061 0.000 2.899 69 M HA -0.235 4.245 4.480 -0.000 0.000 0.195 69 M C -0.702 175.668 176.300 0.117 0.000 0.603 69 M CA 1.346 56.701 55.300 0.091 0.000 0.712 69 M CB -2.100 30.543 32.600 0.072 0.000 2.569 69 M HN 0.695 nan 8.290 nan 0.000 0.406 70 R N -0.581 119.815 120.500 -0.173 0.000 2.502 70 R HA 0.720 5.060 4.340 -0.000 0.000 0.300 70 R C -1.316 174.809 176.300 -0.290 0.000 0.984 70 R CA -0.307 55.771 56.100 -0.036 0.000 0.882 70 R CB 1.654 31.930 30.300 -0.040 0.000 1.180 70 R HN 0.080 nan 8.270 nan 0.000 0.444 71 Y N 0.542 120.938 120.300 0.160 0.000 2.524 71 Y HA 0.396 4.946 4.550 -0.000 0.000 0.347 71 Y C -0.274 175.715 175.900 0.147 0.000 1.005 71 Y CA -1.025 57.112 58.100 0.060 0.000 1.025 71 Y CB 2.009 40.349 38.460 -0.200 0.000 1.275 71 Y HN 0.147 nan 8.280 nan 0.000 0.460 72 V N 2.019 122.103 119.914 0.284 0.000 2.439 72 V HA 0.450 4.570 4.120 -0.000 0.000 0.282 72 V C -0.160 176.083 176.094 0.248 0.000 1.039 72 V CA -0.446 61.985 62.300 0.219 0.000 0.913 72 V CB 1.374 33.280 31.823 0.138 0.000 0.983 72 V HN 0.746 nan 8.190 nan 0.000 0.460 73 S N 4.356 120.153 115.700 0.162 0.000 2.473 73 S HA 0.711 5.181 4.470 -0.000 0.000 0.307 73 S C -0.905 173.735 174.600 0.068 0.000 1.094 73 S CA -0.510 57.754 58.200 0.107 0.000 1.070 73 S CB 1.482 64.745 63.200 0.106 0.000 1.019 73 S HN 0.465 nan 8.310 nan 0.000 0.480 74 V N 6.706 126.673 119.914 0.088 0.000 2.378 74 V HA 0.712 4.832 4.120 -0.000 0.000 0.288 74 V C 0.015 176.135 176.094 0.044 0.000 1.016 74 V CA -0.666 61.666 62.300 0.052 0.000 0.840 74 V CB 1.031 32.917 31.823 0.106 0.000 0.994 74 V HN 0.957 nan 8.190 nan 0.000 0.431 75 R N 2.187 122.708 120.500 0.035 0.000 2.716 75 R HA 0.496 4.835 4.340 -0.000 0.000 0.271 75 R C -1.833 174.512 176.300 0.074 0.000 1.028 75 R CA -0.834 55.296 56.100 0.051 0.000 0.883 75 R CB 1.994 32.328 30.300 0.057 0.000 1.250 75 R HN 0.509 nan 8.270 nan 0.000 0.465 76 D N 1.646 122.094 120.400 0.079 0.000 2.277 76 D HA 0.234 4.874 4.640 -0.000 0.000 0.249 76 D C -1.404 174.989 176.300 0.156 0.000 1.134 76 D CA -0.040 54.015 54.000 0.093 0.000 0.863 76 D CB 0.847 41.677 40.800 0.051 0.000 1.143 76 D HN 0.431 nan 8.370 nan 0.000 0.458 77 F N 4.172 124.124 119.950 0.002 0.000 2.646 77 F HA 0.269 4.795 4.527 -0.000 0.000 0.364 77 F C -0.082 175.720 175.800 0.003 0.000 1.137 77 F CA -0.759 57.242 58.000 0.002 0.000 1.085 77 F CB 0.500 39.501 39.000 0.003 0.000 1.331 77 F HN 0.303 nan 8.300 nan 0.000 0.472 78 K N 4.110 124.316 120.400 -0.322 0.000 3.251 78 K HA -0.107 4.213 4.320 -0.000 0.000 0.282 78 K C 0.696 177.245 176.600 -0.086 0.000 1.201 78 K CA 1.029 57.154 56.287 -0.271 0.000 0.827 78 K CB -1.589 30.685 32.500 -0.376 0.000 1.286 78 K HN 1.499 nan 8.250 nan 0.000 0.503 79 G N -1.333 107.445 108.800 -0.036 0.000 2.179 79 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 79 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 79 G C -0.179 174.740 174.900 0.032 0.000 0.977 79 G CA 0.606 45.706 45.100 -0.001 0.000 0.641 79 G HN 0.125 nan 8.290 nan 0.000 0.533 80 K N 0.404 120.843 120.400 0.066 0.000 2.270 80 K HA 0.642 4.962 4.320 -0.000 0.000 0.255 80 K C 0.149 176.812 176.600 0.106 0.000 0.936 80 K CA -0.778 55.563 56.287 0.090 0.000 0.809 80 K CB 2.434 35.006 32.500 0.120 0.000 1.131 80 K HN 0.094 nan 8.250 nan 0.000 0.427 81 V N 4.313 124.271 119.914 0.074 0.000 2.530 81 V HA 0.283 4.403 4.120 -0.000 0.000 0.282 81 V C 0.396 176.517 176.094 0.044 0.000 1.048 81 V CA -0.470 61.865 62.300 0.057 0.000 0.997 81 V CB 0.548 32.394 31.823 0.037 0.000 0.987 81 V HN 0.480 nan 8.190 nan 0.000 0.477 82 L N 5.701 126.940 121.223 0.027 0.000 2.346 82 L HA 0.609 4.949 4.340 -0.000 0.000 0.274 82 L C -0.871 175.961 176.870 -0.064 0.000 1.007 82 L CA -0.664 54.166 54.840 -0.018 0.000 0.818 82 L CB 2.179 44.215 42.059 -0.039 0.000 1.284 82 L HN 0.488 nan 8.230 nan 0.000 0.424 83 I N 2.277 122.779 120.570 -0.114 0.000 2.371 83 I HA 0.215 4.385 4.170 -0.000 0.000 0.282 83 I C -0.264 175.773 176.117 -0.133 0.000 1.031 83 I CA 0.019 61.188 61.300 -0.217 0.000 1.180 83 I CB 1.173 38.869 38.000 -0.507 0.000 1.336 83 I HN 0.452 nan 8.210 nan 0.000 0.467 84 D N 7.783 128.143 120.400 -0.066 0.000 2.280 84 D HA 0.406 5.045 4.640 -0.000 0.000 0.236 84 D C -0.722 175.603 176.300 0.042 0.000 1.082 84 D CA -0.377 53.616 54.000 -0.012 0.000 0.834 84 D CB 1.326 42.125 40.800 -0.002 0.000 1.100 84 D HN 0.332 nan 8.370 nan 0.000 0.486 85 I N 4.272 124.872 120.570 0.050 0.000 2.355 85 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 85 I C 0.266 176.443 176.117 0.101 0.000 0.999 85 I CA -0.576 60.778 61.300 0.090 0.000 1.163 85 I CB 1.497 39.548 38.000 0.084 0.000 1.316 85 I HN 0.214 nan 8.210 nan 0.000 0.454 86 R N 4.684 125.286 120.500 0.170 0.000 2.690 86 R HA 0.370 4.710 4.340 -0.000 0.000 0.269 86 R C -1.355 175.055 176.300 0.183 0.000 1.037 86 R CA -0.688 55.474 56.100 0.104 0.000 0.877 86 R CB 2.097 32.395 30.300 -0.003 0.000 1.255 86 R HN 0.553 nan 8.270 nan 0.000 0.467 87 E N 1.524 121.770 120.200 0.077 0.000 2.301 87 E HA 0.214 4.564 4.350 -0.000 0.000 0.275 87 E C -1.262 175.363 176.600 0.041 0.000 1.030 87 E CA -0.187 56.286 56.400 0.123 0.000 0.852 87 E CB 1.065 30.795 29.700 0.052 0.000 1.060 87 E HN 0.300 nan 8.360 nan 0.000 0.401 88 Y N 0.512 120.915 120.300 0.172 0.000 2.499 88 Y HA 0.336 4.886 4.550 -0.000 0.000 0.347 88 Y C -0.650 175.384 175.900 0.223 0.000 0.987 88 Y CA -0.717 57.527 58.100 0.241 0.000 1.044 88 Y CB 1.196 39.806 38.460 0.249 0.000 1.245 88 Y HN 0.508 nan 8.280 nan 0.000 0.461 89 W N 2.676 124.074 121.300 0.165 0.000 2.576 89 W HA 0.675 5.335 4.660 -0.000 0.000 0.360 89 W C -0.492 176.099 176.519 0.120 0.000 1.109 89 W CA -1.025 56.385 57.345 0.107 0.000 1.237 89 W CB 1.222 30.712 29.460 0.050 0.000 1.369 89 W HN 0.221 nan 8.180 nan 0.000 0.609 90 M N 3.157 122.954 119.600 0.329 0.000 2.227 90 M HA 0.190 4.670 4.480 -0.000 0.000 0.335 90 M C -0.525 175.895 176.300 0.200 0.000 1.053 90 M CA -0.654 54.775 55.300 0.214 0.000 0.973 90 M CB 0.766 33.449 32.600 0.138 0.000 1.623 90 M HN 0.580 nan 8.290 nan 0.000 0.434 91 D N 5.346 125.830 120.400 0.140 0.000 2.433 91 D HA 0.352 4.992 4.640 -0.000 0.000 0.255 91 D C -2.285 174.060 176.300 0.075 0.000 1.226 91 D CA -1.733 52.325 54.000 0.097 0.000 1.015 91 D CB -0.162 40.669 40.800 0.052 0.000 1.091 91 D HN 0.308 nan 8.370 nan 0.000 0.527 92 P HA -0.026 nan 4.420 nan 0.000 0.228 92 P C 0.245 177.564 177.300 0.032 0.000 1.151 92 P CA 0.958 64.084 63.100 0.043 0.000 0.770 92 P CB 0.162 31.881 31.700 0.032 0.000 0.786 93 E N -1.414 118.803 120.200 0.028 0.000 2.479 93 E HA 0.264 4.614 4.350 -0.000 0.000 0.193 93 E C 1.400 178.013 176.600 0.023 0.000 1.049 93 E CA 0.534 56.947 56.400 0.020 0.000 0.870 93 E CB -0.690 29.018 29.700 0.014 0.000 0.944 93 E HN 0.122 nan 8.360 nan 0.000 0.492 94 G N 1.027 109.847 108.800 0.034 0.000 2.136 94 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.242 94 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.242 94 G C -0.277 174.641 174.900 0.031 0.000 0.989 94 G CA -0.024 45.096 45.100 0.033 0.000 0.682 94 G HN 0.308 nan 8.290 nan 0.000 0.522 95 E N 0.305 120.527 120.200 0.037 0.000 2.216 95 E HA 0.557 4.907 4.350 -0.000 0.000 0.279 95 E C 0.553 177.191 176.600 0.063 0.000 0.997 95 E CA -0.943 55.475 56.400 0.030 0.000 0.817 95 E CB 0.813 30.527 29.700 0.023 0.000 1.096 95 E HN 0.094 nan 8.360 nan 0.000 0.393 96 M N 2.772 122.399 119.600 0.045 0.000 2.217 96 M HA 0.181 4.661 4.480 -0.000 0.000 0.352 96 M C -0.236 176.188 176.300 0.207 0.000 1.376 96 M CA 0.267 55.637 55.300 0.115 0.000 1.107 96 M CB -0.026 32.542 32.600 -0.052 0.000 1.723 96 M HN 0.236 nan 8.290 nan 0.000 0.461 97 K N 4.734 125.314 120.400 0.300 0.000 2.371 97 K HA 0.593 4.913 4.320 -0.000 0.000 0.251 97 K C -2.566 174.125 176.600 0.151 0.000 0.934 97 K CA -1.732 54.679 56.287 0.207 0.000 0.798 97 K CB 2.015 34.559 32.500 0.074 0.000 1.204 97 K HN 0.310 nan 8.250 nan 0.000 0.427 98 P HA 0.059 nan 4.420 nan 0.000 0.271 98 P C 0.080 177.244 177.300 -0.228 0.000 1.220 98 P CA -0.056 62.754 63.100 -0.484 0.000 0.768 98 P CB 0.727 32.218 31.700 -0.349 0.000 0.848 99 G N 2.847 111.553 108.800 -0.158 0.000 2.557 99 G HA2 0.197 4.157 3.960 -0.000 0.000 0.292 99 G HA3 0.197 4.157 3.960 -0.000 0.000 0.292 99 G C 0.844 175.732 174.900 -0.020 0.000 1.237 99 G CA -0.710 44.432 45.100 0.070 0.000 0.978 99 G HN 0.360 nan 8.290 nan 0.000 0.498 100 R N -0.670 119.856 120.500 0.043 0.000 2.240 100 R HA 0.044 4.384 4.340 -0.000 0.000 0.203 100 R C 0.306 176.613 176.300 0.012 0.000 1.011 100 R CA 0.500 56.603 56.100 0.005 0.000 1.007 100 R CB 0.111 30.422 30.300 0.018 0.000 0.911 100 R HN 0.270 nan 8.270 nan 0.000 0.468 101 K N 1.559 121.981 120.400 0.036 0.000 2.206 101 K HA 0.294 4.614 4.320 -0.000 0.000 0.268 101 K C -0.117 176.489 176.600 0.010 0.000 1.111 101 K CA -0.258 56.045 56.287 0.026 0.000 0.955 101 K CB 1.376 33.899 32.500 0.038 0.000 1.406 101 K HN 0.146 nan 8.250 nan 0.000 0.427 102 G N 1.672 110.472 108.800 -0.000 0.000 2.550 102 G HA2 0.552 4.511 3.960 -0.000 0.000 0.293 102 G HA3 0.552 4.511 3.960 -0.000 0.000 0.293 102 G C -1.944 172.956 174.900 -0.001 0.000 1.402 102 G CA -0.661 44.440 45.100 0.003 0.000 0.784 102 G HN 0.412 nan 8.290 nan 0.000 0.482 103 I N -0.231 120.344 120.570 0.007 0.000 2.692 103 I HA 0.598 4.768 4.170 -0.000 0.000 0.293 103 I C -0.885 175.229 176.117 -0.004 0.000 1.200 103 I CA -0.674 60.627 61.300 0.003 0.000 1.036 103 I CB 2.212 40.225 38.000 0.022 0.000 1.258 103 I HN 0.402 nan 8.210 nan 0.000 0.421 104 S N 7.600 123.283 115.700 -0.027 0.000 2.420 104 S HA 0.555 5.025 4.470 -0.000 0.000 0.313 104 S C -0.363 174.228 174.600 -0.015 0.000 1.079 104 S CA -0.554 57.619 58.200 -0.045 0.000 1.104 104 S CB 0.476 63.614 63.200 -0.104 0.000 0.969 104 S HN 0.358 nan 8.310 nan 0.000 0.471 105 L N 3.692 124.919 121.223 0.006 0.000 2.360 105 L HA 0.492 4.832 4.340 -0.000 0.000 0.271 105 L C 0.527 177.419 176.870 0.037 0.000 1.057 105 L CA -1.034 53.836 54.840 0.049 0.000 0.803 105 L CB 0.757 42.890 42.059 0.122 0.000 1.207 105 L HN 0.567 nan 8.230 nan 0.000 0.445 106 N N 1.620 120.358 118.700 0.063 0.000 2.447 106 N HA 0.345 5.085 4.740 -0.000 0.000 0.271 106 N C -2.378 173.202 175.510 0.116 0.000 1.226 106 N CA -2.018 51.071 53.050 0.066 0.000 0.980 106 N CB 0.133 38.656 38.487 0.060 0.000 1.206 106 N HN 0.136 nan 8.380 nan 0.000 0.558 107 P HA -0.117 nan 4.420 nan 0.000 0.220 107 P C 0.929 178.340 177.300 0.185 0.000 1.148 107 P CA 1.267 64.472 63.100 0.175 0.000 0.803 107 P CB 0.247 32.020 31.700 0.122 0.000 0.782 108 E N 0.180 120.453 120.200 0.121 0.000 2.107 108 E HA -0.177 4.172 4.350 -0.000 0.000 0.191 108 E C 1.955 178.609 176.600 0.091 0.000 0.982 108 E CA 1.509 57.962 56.400 0.088 0.000 0.809 108 E CB -0.773 28.963 29.700 0.060 0.000 0.756 108 E HN 0.210 nan 8.360 nan 0.000 0.459 109 Q N -0.598 119.270 119.800 0.114 0.000 2.119 109 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 109 Q C 1.944 178.038 176.000 0.158 0.000 0.972 109 Q CA 1.351 57.220 55.803 0.109 0.000 0.847 109 Q CB -0.491 28.310 28.738 0.106 0.000 0.903 109 Q HN 0.494 nan 8.270 nan 0.000 0.433 110 W N 0.721 122.022 121.300 0.003 0.000 2.363 110 W HA -0.202 4.458 4.660 -0.000 0.000 0.296 110 W C 2.194 178.710 176.519 -0.005 0.000 1.212 110 W CA 1.519 58.863 57.345 -0.002 0.000 1.260 110 W CB -0.084 29.376 29.460 -0.001 0.000 1.131 110 W HN 0.172 nan 8.180 nan 0.000 0.530 111 S N 0.428 116.119 115.700 -0.015 0.000 2.368 111 S HA -0.223 4.247 4.470 -0.000 0.000 0.224 111 S C 1.836 176.349 174.600 -0.147 0.000 1.029 111 S CA 1.451 59.569 58.200 -0.138 0.000 0.988 111 S CB -0.388 62.799 63.200 -0.021 0.000 0.838 111 S HN 0.303 nan 8.310 nan 0.000 0.462 112 Q N 0.826 120.582 119.800 -0.074 0.000 2.084 112 Q HA -0.073 4.266 4.340 -0.000 0.000 0.202 112 Q C 2.292 178.226 176.000 -0.110 0.000 0.978 112 Q CA 1.324 57.086 55.803 -0.068 0.000 0.844 112 Q CB -0.799 27.925 28.738 -0.024 0.000 0.898 112 Q HN 0.632 nan 8.270 nan 0.000 0.426 113 L N 0.931 122.070 121.223 -0.140 0.000 1.994 113 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 113 L C 2.283 178.988 176.870 -0.276 0.000 1.071 113 L CA 1.578 56.311 54.840 -0.179 0.000 0.745 113 L CB -0.132 41.826 42.059 -0.168 0.000 0.892 113 L HN 0.112 nan 8.230 nan 0.000 0.431 114 K N -0.244 119.888 120.400 -0.446 0.000 2.097 114 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 114 K C 1.897 178.356 176.600 -0.235 0.000 1.049 114 K CA 1.862 57.897 56.287 -0.420 0.000 0.933 114 K CB -0.173 32.011 32.500 -0.527 0.000 0.717 114 K HN 0.483 nan 8.250 nan 0.000 0.442 115 E N 0.661 120.751 120.200 -0.184 0.000 2.204 115 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 115 E C 1.210 177.752 176.600 -0.097 0.000 0.990 115 E CA 0.944 57.273 56.400 -0.118 0.000 0.821 115 E CB 0.114 29.762 29.700 -0.088 0.000 0.750 115 E HN 0.349 nan 8.360 nan 0.000 0.477 116 Q N -0.252 119.486 119.800 -0.104 0.000 2.188 116 Q HA 0.185 4.525 4.340 -0.000 0.000 0.212 116 Q C 1.557 177.510 176.000 -0.078 0.000 0.846 116 Q CA -0.247 55.510 55.803 -0.076 0.000 0.989 116 Q CB 0.557 29.258 28.738 -0.063 0.000 1.114 116 Q HN 0.296 nan 8.270 nan 0.000 0.488 117 I N -0.039 120.472 120.570 -0.099 0.000 2.226 117 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 117 I C 2.430 178.513 176.117 -0.058 0.000 1.100 117 I CA 1.088 62.337 61.300 -0.085 0.000 1.374 117 I CB -0.133 37.803 38.000 -0.106 0.000 1.057 117 I HN 0.204 nan 8.210 nan 0.000 0.413 118 S N 0.497 116.164 115.700 -0.054 0.000 2.370 118 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 118 S C 1.680 176.260 174.600 -0.033 0.000 1.033 118 S CA 1.813 59.989 58.200 -0.040 0.000 1.011 118 S CB -0.269 62.909 63.200 -0.038 0.000 0.852 118 S HN 0.388 nan 8.310 nan 0.000 0.457 119 D N 0.978 121.357 120.400 -0.035 0.000 2.117 119 D HA -0.016 4.624 4.640 -0.000 0.000 0.198 119 D C 1.896 178.181 176.300 -0.026 0.000 0.982 119 D CA 0.994 54.977 54.000 -0.028 0.000 0.828 119 D CB -0.369 40.414 40.800 -0.029 0.000 0.967 119 D HN 0.452 nan 8.370 nan 0.000 0.464 120 I N 1.283 121.834 120.570 -0.031 0.000 2.226 120 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 120 I C 1.868 177.973 176.117 -0.021 0.000 1.100 120 I CA 1.041 62.326 61.300 -0.025 0.000 1.374 120 I CB -0.089 37.894 38.000 -0.029 0.000 1.057 120 I HN -0.158 nan 8.210 nan 0.000 0.413 121 D N 0.796 121.182 120.400 -0.024 0.000 2.144 121 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 121 D C 1.759 178.049 176.300 -0.016 0.000 0.984 121 D CA 1.228 55.217 54.000 -0.020 0.000 0.834 121 D CB -0.355 40.431 40.800 -0.022 0.000 0.955 121 D HN 0.301 nan 8.370 nan 0.000 0.465 122 D N 0.328 120.718 120.400 -0.018 0.000 2.117 122 D HA -0.082 4.557 4.640 -0.000 0.000 0.197 122 D C 2.023 178.316 176.300 -0.012 0.000 0.987 122 D CA 1.237 55.228 54.000 -0.015 0.000 0.829 122 D CB -0.306 40.484 40.800 -0.015 0.000 0.961 122 D HN 0.140 nan 8.370 nan 0.000 0.460 123 A N 0.501 123.314 122.820 -0.012 0.000 1.902 123 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 123 A C 2.506 180.085 177.584 -0.009 0.000 1.181 123 A CA 1.154 53.185 52.037 -0.010 0.000 0.623 123 A CB -0.709 18.285 19.000 -0.010 0.000 0.818 123 A HN 0.148 nan 8.150 nan 0.000 0.443 124 V N -0.049 119.860 119.914 -0.009 0.000 2.343 124 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 124 V C 2.624 178.714 176.094 -0.007 0.000 1.051 124 V CA 2.204 64.499 62.300 -0.008 0.000 1.036 124 V CB -0.754 31.064 31.823 -0.008 0.000 0.654 124 V HN 0.640 nan 8.190 nan 0.000 0.451 125 R N 0.111 120.606 120.500 -0.008 0.000 2.148 125 R HA -0.127 4.213 4.340 -0.000 0.000 0.227 125 R C 2.220 178.516 176.300 -0.007 0.000 1.103 125 R CA 1.159 57.254 56.100 -0.008 0.000 0.983 125 R CB -0.063 30.232 30.300 -0.009 0.000 0.874 125 R HN 0.476 nan 8.270 nan 0.000 0.451 126 K N -0.139 120.257 120.400 -0.007 0.000 2.288 126 K HA -0.000 4.319 4.320 -0.000 0.000 0.201 126 K C 0.657 177.254 176.600 -0.005 0.000 1.048 126 K CA 0.492 56.775 56.287 -0.006 0.000 0.956 126 K CB 0.108 32.604 32.500 -0.006 0.000 0.746 126 K HN 0.141 nan 8.250 nan 0.000 0.461 127 L N 0.000 121.220 121.223 -0.005 0.000 2.949 127 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 127 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 127 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502