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 1s1h_1_O DATA FIRST_RESID 65 DATA SEQUENCE ITGNKIMRIL KSNGLAPEIP EDLYYLIKKA VSVRKHLERN RKDKDAKFRL DATA SEQUENCE ILIESRIHRL ARYYR 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 65 I HA 0.000 nan 4.170 nan 0.000 0.288 65 I C 0.000 176.126 176.117 0.015 0.000 1.063 65 I CA 0.000 61.314 61.300 0.023 0.000 1.566 65 I CB 0.000 38.020 38.000 0.032 0.000 1.214 66 T N -0.766 113.798 114.554 0.016 0.000 2.590 66 T HA 0.722 5.072 4.350 0.000 0.000 0.282 66 T C 0.711 175.417 174.700 0.012 0.000 0.989 66 T CA -0.054 62.052 62.100 0.010 0.000 1.091 66 T CB 1.632 70.505 68.868 0.009 0.000 1.460 66 T HN 1.821 nan 8.240 nan 0.000 0.499 67 G N 1.261 110.066 108.800 0.008 0.000 2.153 67 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 67 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 67 G C 0.412 175.316 174.900 0.008 0.000 0.994 67 G CA 0.531 45.636 45.100 0.008 0.000 0.698 67 G HN 1.411 nan 8.290 nan 0.000 0.521 68 N N -1.458 117.245 118.700 0.006 0.000 2.714 68 N HA -0.175 4.565 4.740 0.000 0.000 0.250 68 N C 1.238 176.756 175.510 0.013 0.000 1.117 68 N CA 1.800 54.852 53.050 0.005 0.000 0.719 68 N CB -0.998 37.491 38.487 0.002 0.000 1.081 68 N HN 0.881 nan 8.380 nan 0.000 0.557 69 K N 0.453 120.865 120.400 0.019 0.000 2.147 69 K HA 0.048 4.368 4.320 0.000 0.000 0.205 69 K C 1.902 178.529 176.600 0.044 0.000 1.049 69 K CA 1.038 57.343 56.287 0.030 0.000 0.936 69 K CB 0.002 32.521 32.500 0.032 0.000 0.722 69 K HN 0.354 nan 8.250 nan 0.000 0.446 70 I N 0.663 121.254 120.570 0.035 0.000 2.179 70 I HA -0.300 3.870 4.170 0.000 0.000 0.242 70 I C 2.364 178.506 176.117 0.041 0.000 1.088 70 I CA 0.980 62.305 61.300 0.040 0.000 1.357 70 I CB -0.230 37.765 38.000 -0.008 0.000 1.051 70 I HN 0.225 nan 8.210 nan 0.000 0.409 71 M N 0.005 119.614 119.600 0.015 0.000 2.117 71 M HA -0.203 4.277 4.480 0.000 0.000 0.262 71 M C 2.473 178.795 176.300 0.036 0.000 1.065 71 M CA 1.637 56.945 55.300 0.013 0.000 1.114 71 M CB -1.184 31.417 32.600 0.001 0.000 1.361 71 M HN 0.235 nan 8.290 nan 0.000 0.408 72 R N 0.342 120.862 120.500 0.032 0.000 2.096 72 R HA -0.131 4.209 4.340 0.000 0.000 0.235 72 R C 2.180 178.500 176.300 0.034 0.000 1.127 72 R CA 1.069 57.184 56.100 0.025 0.000 0.968 72 R CB -0.195 30.115 30.300 0.017 0.000 0.861 72 R HN 0.214 nan 8.270 nan 0.000 0.440 73 I N 1.498 122.111 120.570 0.071 0.000 2.226 73 I HA -0.243 3.927 4.170 0.000 0.000 0.245 73 I C 2.028 178.217 176.117 0.120 0.000 1.100 73 I CA 1.196 62.546 61.300 0.083 0.000 1.374 73 I CB -0.675 37.420 38.000 0.159 0.000 1.057 73 I HN 0.370 nan 8.210 nan 0.000 0.413 74 L N 1.200 122.586 121.223 0.273 0.000 2.017 74 L HA -0.280 4.060 4.340 0.000 0.000 0.208 74 L C 2.568 179.518 176.870 0.133 0.000 1.073 74 L CA 2.284 57.356 54.840 0.387 0.000 0.745 74 L CB -0.490 41.679 42.059 0.184 0.000 0.894 74 L HN 0.222 nan 8.230 nan 0.000 0.432 75 K N -0.570 119.865 120.400 0.057 0.000 2.057 75 K HA -0.069 4.252 4.320 0.000 0.000 0.206 75 K C 1.717 178.298 176.600 -0.033 0.000 1.050 75 K CA 2.031 58.325 56.287 0.012 0.000 0.935 75 K CB -0.936 31.566 32.500 0.004 0.000 0.715 75 K HN 0.187 nan 8.250 nan 0.000 0.439 76 S N 0.857 116.521 115.700 -0.059 0.000 2.402 76 S HA -0.061 4.409 4.470 0.000 0.000 0.229 76 S C 1.607 176.080 174.600 -0.212 0.000 1.021 76 S CA 1.280 59.411 58.200 -0.115 0.000 0.974 76 S CB -0.597 62.533 63.200 -0.117 0.000 0.800 76 S HN 0.482 nan 8.310 nan 0.000 0.484 77 N N 0.466 119.005 118.700 -0.268 0.000 2.058 77 N HA 0.127 4.867 4.740 0.000 0.000 0.191 77 N C 0.759 176.119 175.510 -0.250 0.000 1.037 77 N CA 0.806 53.591 53.050 -0.441 0.000 0.848 77 N CB 0.075 38.291 38.487 -0.452 0.000 1.021 77 N HN 0.437 nan 8.380 nan 0.000 0.422 78 G N -1.567 107.163 108.800 -0.117 0.000 2.358 78 G HA2 0.171 4.131 3.960 0.000 0.000 0.301 78 G HA3 0.171 4.131 3.960 0.000 0.000 0.301 78 G C -0.104 174.783 174.900 -0.021 0.000 1.539 78 G CA -0.776 44.280 45.100 -0.073 0.000 0.893 78 G HN 0.002 nan 8.290 nan 0.000 0.636 79 L N 0.731 121.946 121.223 -0.013 0.000 2.217 79 L HA 0.193 4.533 4.340 0.000 0.000 0.211 79 L C 2.342 179.221 176.870 0.016 0.000 1.107 79 L CA 1.228 56.070 54.840 0.004 0.000 0.783 79 L CB -0.632 41.428 42.059 0.002 0.000 0.919 79 L HN 0.782 nan 8.230 nan 0.000 0.442 80 A N 0.819 123.647 122.820 0.014 0.000 2.454 80 A HA 0.025 4.346 4.320 0.000 0.000 0.256 80 A C -1.369 176.241 177.584 0.043 0.000 1.132 80 A CA -0.420 51.634 52.037 0.029 0.000 0.810 80 A CB -0.793 18.222 19.000 0.026 0.000 1.083 80 A HN 0.033 nan 8.150 nan 0.000 0.516 81 P HA 0.001 nan 4.420 nan 0.000 0.236 81 P C -0.224 177.126 177.300 0.083 0.000 1.172 81 P CA 1.083 64.226 63.100 0.071 0.000 0.759 81 P CB -0.107 31.645 31.700 0.086 0.000 0.843 82 E N -3.301 116.941 120.200 0.070 0.000 2.957 82 E HA -0.205 4.145 4.350 0.000 0.000 0.287 82 E C 0.753 177.401 176.600 0.080 0.000 0.976 82 E CA -0.077 56.376 56.400 0.088 0.000 0.907 82 E CB -2.073 27.745 29.700 0.197 0.000 1.456 82 E HN 0.321 nan 8.360 nan 0.000 0.421 83 I N -0.160 120.440 120.570 0.049 0.000 2.202 83 I HA -0.133 4.037 4.170 0.000 0.000 0.242 83 I C -0.742 175.329 176.117 -0.077 0.000 1.091 83 I CA 1.030 62.346 61.300 0.028 0.000 1.368 83 I CB -0.783 37.263 38.000 0.077 0.000 1.058 83 I HN 0.096 nan 8.210 nan 0.000 0.410 84 P HA -0.106 nan 4.420 nan 0.000 0.219 84 P C 1.222 178.518 177.300 -0.006 0.000 1.150 84 P CA 1.173 64.196 63.100 -0.128 0.000 0.814 84 P CB 0.078 31.699 31.700 -0.132 0.000 0.787 85 E N -0.509 119.631 120.200 -0.100 0.000 2.077 85 E HA -0.183 4.167 4.350 0.000 0.000 0.193 85 E C 1.781 177.926 176.600 -0.758 0.000 0.989 85 E CA 1.169 57.348 56.400 -0.368 0.000 0.800 85 E CB -1.072 28.552 29.700 -0.128 0.000 0.746 85 E HN 0.209 nan 8.360 nan 0.000 0.452 86 D N -0.147 120.158 120.400 -0.158 0.000 2.117 86 D HA -0.141 4.499 4.640 0.000 0.000 0.197 86 D C 1.809 178.090 176.300 -0.032 0.000 0.987 86 D CA 0.531 54.603 54.000 0.119 0.000 0.829 86 D CB -0.080 40.819 40.800 0.166 0.000 0.961 86 D HN 0.094 nan 8.370 nan 0.000 0.460 87 L N -0.108 121.056 121.223 -0.099 0.000 2.042 87 L HA -0.222 4.118 4.340 0.000 0.000 0.210 87 L C 1.781 178.523 176.870 -0.213 0.000 1.076 87 L CA 1.760 56.513 54.840 -0.145 0.000 0.749 87 L CB -1.238 40.691 42.059 -0.217 0.000 0.893 87 L HN 0.171 nan 8.230 nan 0.000 0.432 88 Y N -0.640 119.473 120.300 -0.311 0.000 2.145 88 Y HA -0.285 4.265 4.550 0.000 0.000 0.286 88 Y C 2.581 178.356 175.900 -0.207 0.000 1.145 88 Y CA 2.235 60.160 58.100 -0.292 0.000 1.148 88 Y CB -0.817 37.410 38.460 -0.390 0.000 0.981 88 Y HN 0.192 nan 8.280 nan 0.000 0.507 89 Y N -1.115 119.271 120.300 0.143 0.000 2.145 89 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 89 Y C 2.177 178.101 175.900 0.039 0.000 1.145 89 Y CA 0.761 58.908 58.100 0.077 0.000 1.148 89 Y CB -1.211 37.279 38.460 0.050 0.000 0.981 89 Y HN 0.038 nan 8.280 nan 0.000 0.507 90 L N 0.182 121.499 121.223 0.157 0.000 2.046 90 L HA -0.191 4.149 4.340 0.000 0.000 0.208 90 L C 2.428 179.317 176.870 0.030 0.000 1.077 90 L CA 1.551 56.438 54.840 0.078 0.000 0.747 90 L CB -1.286 40.798 42.059 0.042 0.000 0.896 90 L HN 0.386 nan 8.230 nan 0.000 0.432 91 I N -3.200 117.360 120.570 -0.017 0.000 2.226 91 I HA -0.245 3.925 4.170 0.000 0.000 0.245 91 I C 2.397 178.516 176.117 0.004 0.000 1.100 91 I CA 1.336 62.612 61.300 -0.040 0.000 1.374 91 I CB -0.423 37.507 38.000 -0.117 0.000 1.057 91 I HN 0.004 nan 8.210 nan 0.000 0.413 92 K N 1.603 122.029 120.400 0.043 0.000 2.026 92 K HA -0.072 4.248 4.320 0.000 0.000 0.208 92 K C 2.135 178.769 176.600 0.056 0.000 1.048 92 K CA 1.379 57.705 56.287 0.064 0.000 0.929 92 K CB -0.285 32.280 32.500 0.107 0.000 0.713 92 K HN 0.214 nan 8.250 nan 0.000 0.439 93 K N 0.236 120.674 120.400 0.064 0.000 2.057 93 K HA 0.000 4.320 4.320 0.000 0.000 0.207 93 K C 2.119 178.737 176.600 0.030 0.000 1.049 93 K CA 1.394 57.708 56.287 0.046 0.000 0.931 93 K CB -0.480 32.047 32.500 0.045 0.000 0.714 93 K HN 0.176 nan 8.250 nan 0.000 0.440 94 A N 1.110 123.944 122.820 0.023 0.000 1.902 94 A HA -0.125 4.195 4.320 0.000 0.000 0.217 94 A C 2.512 180.107 177.584 0.018 0.000 1.181 94 A CA 1.680 53.725 52.037 0.013 0.000 0.623 94 A CB -0.695 18.306 19.000 0.002 0.000 0.818 94 A HN 0.060 nan 8.150 nan 0.000 0.443 95 V N -0.052 119.874 119.914 0.019 0.000 2.343 95 V HA -0.236 3.884 4.120 0.000 0.000 0.247 95 V C 2.779 178.894 176.094 0.034 0.000 1.051 95 V CA 2.353 64.666 62.300 0.022 0.000 1.036 95 V CB -0.912 30.923 31.823 0.020 0.000 0.654 95 V HN 0.559 nan 8.190 nan 0.000 0.451 96 S N -0.097 115.627 115.700 0.039 0.000 2.368 96 S HA -0.164 4.306 4.470 0.000 0.000 0.225 96 S C 2.023 176.666 174.600 0.071 0.000 1.030 96 S CA 1.524 59.756 58.200 0.052 0.000 0.999 96 S CB -0.248 62.980 63.200 0.047 0.000 0.844 96 S HN 0.398 nan 8.310 nan 0.000 0.459 97 V N 1.900 121.845 119.914 0.052 0.000 2.343 97 V HA -0.177 3.943 4.120 0.000 0.000 0.247 97 V C 2.476 178.622 176.094 0.087 0.000 1.051 97 V CA 1.961 64.296 62.300 0.059 0.000 1.036 97 V CB -0.637 31.199 31.823 0.021 0.000 0.654 97 V HN 0.394 nan 8.190 nan 0.000 0.451 98 R N 0.476 121.009 120.500 0.055 0.000 2.096 98 R HA -0.226 4.114 4.340 0.000 0.000 0.235 98 R C 2.385 178.718 176.300 0.056 0.000 1.127 98 R CA 2.067 58.195 56.100 0.047 0.000 0.968 98 R CB -0.277 30.039 30.300 0.026 0.000 0.861 98 R HN 0.522 nan 8.270 nan 0.000 0.440 99 K N -0.724 119.712 120.400 0.060 0.000 2.026 99 K HA -0.263 4.057 4.320 0.000 0.000 0.208 99 K C 2.070 178.707 176.600 0.061 0.000 1.048 99 K CA 2.082 58.399 56.287 0.050 0.000 0.929 99 K CB -0.306 32.225 32.500 0.052 0.000 0.713 99 K HN 0.340 nan 8.250 nan 0.000 0.439 100 H N 0.424 119.500 119.070 0.010 0.000 2.352 100 H HA -0.059 4.497 4.556 0.000 0.000 0.299 100 H C 1.852 177.187 175.328 0.011 0.000 1.097 100 H CA 1.991 58.045 56.048 0.011 0.000 1.311 100 H CB -0.053 29.716 29.762 0.013 0.000 1.377 100 H HN 0.159 nan 8.280 nan 0.000 0.504 101 L N 0.211 121.527 121.223 0.154 0.000 2.201 101 L HA -0.127 4.213 4.340 0.000 0.000 0.212 101 L C 2.487 179.366 176.870 0.016 0.000 1.105 101 L CA 1.361 56.260 54.840 0.097 0.000 0.775 101 L CB -0.410 41.704 42.059 0.091 0.000 0.913 101 L HN 0.423 nan 8.230 nan 0.000 0.440 102 E N 0.934 121.133 120.200 -0.002 0.000 2.070 102 E HA -0.162 4.188 4.350 0.000 0.000 0.197 102 E C 1.123 177.698 176.600 -0.042 0.000 1.004 102 E CA 1.189 57.579 56.400 -0.017 0.000 0.805 102 E CB 0.185 29.874 29.700 -0.017 0.000 0.744 102 E HN 0.328 nan 8.360 nan 0.000 0.451 103 R N -0.402 120.043 120.500 -0.092 0.000 2.549 103 R HA 0.212 4.552 4.340 0.000 0.000 0.259 103 R C -0.101 176.115 176.300 -0.140 0.000 1.095 103 R CA -0.254 55.773 56.100 -0.121 0.000 1.148 103 R CB 0.401 30.595 30.300 -0.176 0.000 1.181 103 R HN 0.118 nan 8.270 nan 0.000 0.571 104 N N 0.971 119.604 118.700 -0.112 0.000 2.696 104 N HA -0.187 4.553 4.740 0.000 0.000 0.256 104 N C 0.221 175.731 175.510 0.001 0.000 1.031 104 N CA 0.441 53.454 53.050 -0.061 0.000 0.730 104 N CB -0.326 38.104 38.487 -0.095 0.000 0.894 104 N HN 0.573 nan 8.380 nan 0.000 0.544 105 R N 0.230 120.730 120.500 -0.000 0.000 2.152 105 R HA -0.072 4.268 4.340 0.000 0.000 0.232 105 R C 1.595 177.913 176.300 0.030 0.000 1.117 105 R CA 0.959 57.070 56.100 0.017 0.000 0.981 105 R CB 0.012 30.317 30.300 0.009 0.000 0.870 105 R HN 0.264 nan 8.270 nan 0.000 0.451 106 K N 0.896 121.312 120.400 0.027 0.000 2.097 106 K HA -0.114 4.206 4.320 0.000 0.000 0.206 106 K C 0.586 177.214 176.600 0.046 0.000 1.049 106 K CA 0.649 56.954 56.287 0.030 0.000 0.933 106 K CB -0.578 31.936 32.500 0.024 0.000 0.717 106 K HN 0.069 nan 8.250 nan 0.000 0.442 107 D N 2.433 122.875 120.400 0.069 0.000 2.501 107 D HA -0.097 4.543 4.640 0.000 0.000 0.268 107 D C 1.131 177.479 176.300 0.080 0.000 1.361 107 D CA 0.297 54.351 54.000 0.091 0.000 1.258 107 D CB 0.336 41.238 40.800 0.170 0.000 1.136 107 D HN -0.102 nan 8.370 nan 0.000 0.528 108 K N 2.932 123.368 120.400 0.060 0.000 2.062 108 K HA -0.124 4.196 4.320 0.000 0.000 0.205 108 K C 1.210 177.859 176.600 0.081 0.000 1.051 108 K CA 1.185 57.511 56.287 0.064 0.000 0.941 108 K CB -0.090 32.437 32.500 0.044 0.000 0.719 108 K HN 0.545 nan 8.250 nan 0.000 0.440 109 D N 0.259 120.693 120.400 0.056 0.000 2.144 109 D HA -0.149 4.491 4.640 0.000 0.000 0.199 109 D C 1.679 178.036 176.300 0.095 0.000 0.984 109 D CA 1.277 55.310 54.000 0.056 0.000 0.834 109 D CB -0.286 40.521 40.800 0.011 0.000 0.955 109 D HN 0.160 nan 8.370 nan 0.000 0.465 110 A N 1.330 124.186 122.820 0.060 0.000 1.933 110 A HA -0.187 4.133 4.320 0.000 0.000 0.218 110 A C 2.253 179.874 177.584 0.062 0.000 1.175 110 A CA 1.589 53.642 52.037 0.027 0.000 0.628 110 A CB -0.547 18.431 19.000 -0.036 0.000 0.814 110 A HN 0.205 nan 8.150 nan 0.000 0.444 111 K N -1.608 118.845 120.400 0.090 0.000 2.103 111 K HA -0.134 4.186 4.320 0.000 0.000 0.207 111 K C 1.681 178.333 176.600 0.086 0.000 1.048 111 K CA 1.478 57.813 56.287 0.080 0.000 0.930 111 K CB -0.331 32.219 32.500 0.084 0.000 0.716 111 K HN 0.491 nan 8.250 nan 0.000 0.444 112 F N 2.133 122.081 119.950 -0.004 0.000 2.134 112 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 112 F C 2.174 177.969 175.800 -0.009 0.000 1.097 112 F CA 1.372 59.368 58.000 -0.006 0.000 1.264 112 F CB 0.107 39.102 39.000 -0.007 0.000 1.001 112 F HN -0.098 nan 8.300 nan 0.000 0.479 113 R N 0.061 120.619 120.500 0.096 0.000 2.091 113 R HA -0.174 4.166 4.340 0.000 0.000 0.238 113 R C 2.214 178.473 176.300 -0.067 0.000 1.136 113 R CA 1.410 57.517 56.100 0.013 0.000 0.959 113 R CB -1.441 28.874 30.300 0.025 0.000 0.856 113 R HN 0.368 nan 8.270 nan 0.000 0.437 114 L N 1.161 122.351 121.223 -0.054 0.000 2.083 114 L HA -0.093 4.247 4.340 0.000 0.000 0.209 114 L C 2.134 178.936 176.870 -0.112 0.000 1.083 114 L CA 1.447 56.252 54.840 -0.058 0.000 0.752 114 L CB -0.339 41.703 42.059 -0.028 0.000 0.899 114 L HN 0.060 nan 8.230 nan 0.000 0.433 115 I N -1.178 119.273 120.570 -0.199 0.000 2.208 115 I HA -0.330 3.840 4.170 0.000 0.000 0.245 115 I C 2.215 178.173 176.117 -0.266 0.000 1.097 115 I CA 1.152 62.289 61.300 -0.272 0.000 1.363 115 I CB -0.397 37.311 38.000 -0.487 0.000 1.051 115 I HN 0.263 nan 8.210 nan 0.000 0.413 116 L N 0.542 121.586 121.223 -0.299 0.000 2.027 116 L HA -0.186 4.154 4.340 0.000 0.000 0.206 116 L C 2.453 179.263 176.870 -0.100 0.000 1.074 116 L CA 1.866 56.590 54.840 -0.194 0.000 0.745 116 L CB -0.873 41.103 42.059 -0.139 0.000 0.898 116 L HN 0.296 nan 8.230 nan 0.000 0.433 117 I N -1.469 119.056 120.570 -0.075 0.000 2.179 117 I HA -0.252 3.918 4.170 0.000 0.000 0.242 117 I C 2.365 178.467 176.117 -0.025 0.000 1.088 117 I CA 1.741 63.022 61.300 -0.032 0.000 1.357 117 I CB -0.920 37.070 38.000 -0.017 0.000 1.051 117 I HN 0.431 nan 8.210 nan 0.000 0.409 118 E N 1.924 122.100 120.200 -0.041 0.000 2.077 118 E HA -0.174 4.176 4.350 0.000 0.000 0.193 118 E C 2.102 178.697 176.600 -0.008 0.000 0.989 118 E CA 1.711 58.097 56.400 -0.024 0.000 0.800 118 E CB -0.509 29.164 29.700 -0.044 0.000 0.746 118 E HN 0.527 nan 8.360 nan 0.000 0.452 119 S N 0.753 116.427 115.700 -0.044 0.000 2.356 119 S HA -0.150 4.320 4.470 0.000 0.000 0.223 119 S C 1.964 176.584 174.600 0.033 0.000 1.032 119 S CA 1.442 59.625 58.200 -0.028 0.000 1.005 119 S CB -0.268 62.889 63.200 -0.072 0.000 0.867 119 S HN 0.168 nan 8.310 nan 0.000 0.449 120 R N 1.266 121.773 120.500 0.012 0.000 2.096 120 R HA 0.094 4.434 4.340 0.000 0.000 0.235 120 R C 1.955 178.285 176.300 0.049 0.000 1.127 120 R CA 1.180 57.296 56.100 0.027 0.000 0.968 120 R CB -0.672 29.636 30.300 0.014 0.000 0.861 120 R HN 0.456 nan 8.270 nan 0.000 0.440 121 I N -1.070 119.527 120.570 0.045 0.000 2.179 121 I HA -0.283 3.887 4.170 0.000 0.000 0.242 121 I C 2.185 178.339 176.117 0.063 0.000 1.088 121 I CA 1.792 63.114 61.300 0.037 0.000 1.357 121 I CB -0.452 37.558 38.000 0.016 0.000 1.051 121 I HN 0.329 nan 8.210 nan 0.000 0.409 122 H N 1.110 120.175 119.070 -0.008 0.000 2.352 122 H HA -0.204 4.352 4.556 0.000 0.000 0.299 122 H C 2.437 177.779 175.328 0.023 0.000 1.097 122 H CA 1.952 58.000 56.048 0.000 0.000 1.311 122 H CB -0.004 29.753 29.762 -0.007 0.000 1.377 122 H HN 0.084 nan 8.280 nan 0.000 0.504 123 R N 0.083 120.682 120.500 0.164 0.000 2.075 123 R HA -0.083 4.257 4.340 0.000 0.000 0.232 123 R C 2.214 178.569 176.300 0.092 0.000 1.126 123 R CA 1.520 57.691 56.100 0.119 0.000 0.963 123 R CB -0.160 30.201 30.300 0.102 0.000 0.858 123 R HN 0.403 nan 8.270 nan 0.000 0.435 124 L N 0.226 121.500 121.223 0.086 0.000 2.093 124 L HA -0.100 4.240 4.340 0.000 0.000 0.208 124 L C 2.731 179.689 176.870 0.147 0.000 1.085 124 L CA 1.210 56.129 54.840 0.131 0.000 0.755 124 L CB -0.655 41.457 42.059 0.088 0.000 0.904 124 L HN 0.322 nan 8.230 nan 0.000 0.435 125 A N 0.292 123.141 122.820 0.047 0.000 1.902 125 A HA -0.253 4.067 4.320 0.000 0.000 0.217 125 A C 2.472 180.092 177.584 0.060 0.000 1.181 125 A CA 1.841 53.901 52.037 0.037 0.000 0.623 125 A CB -0.596 18.369 19.000 -0.057 0.000 0.818 125 A HN 0.354 nan 8.150 nan 0.000 0.443 126 R N -2.057 118.439 120.500 -0.007 0.000 2.073 126 R HA -0.196 4.144 4.340 0.000 0.000 0.234 126 R C 2.101 178.435 176.300 0.057 0.000 1.134 126 R CA 1.983 58.078 56.100 -0.007 0.000 0.952 126 R CB -0.532 29.752 30.300 -0.025 0.000 0.850 126 R HN 0.588 nan 8.270 nan 0.000 0.433 127 Y N 0.214 120.527 120.300 0.021 0.000 2.181 127 Y HA -0.288 4.262 4.550 0.000 0.000 0.288 127 Y C 2.027 177.949 175.900 0.038 0.000 1.146 127 Y CA 1.835 59.952 58.100 0.029 0.000 1.164 127 Y CB -0.640 37.848 38.460 0.046 0.000 0.982 127 Y HN 0.206 nan 8.280 nan 0.000 0.515 128 Y N 0.776 121.059 120.300 -0.028 0.000 2.145 128 Y HA -0.078 4.472 4.550 0.000 0.000 0.286 128 Y C 1.496 177.299 175.900 -0.161 0.000 1.145 128 Y CA 1.842 59.888 58.100 -0.091 0.000 1.148 128 Y CB -0.161 38.297 38.460 -0.002 0.000 0.981 128 Y HN 0.070 nan 8.280 nan 0.000 0.507 129 R N 0.000 120.392 120.500 -0.181 0.000 0.000 129 R HA 0.000 4.340 4.340 0.000 0.000 0.000 129 R CA 0.000 55.936 56.100 -0.273 0.000 0.000 129 R CB 0.000 30.260 30.300 -0.067 0.000 0.000 129 R HN 0.000 nan 8.270 nan 0.000 0.000