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 3iz6_1_R DATA FIRST_RESID 58 DATA SEQUENCE LKRKPMALIK KLRKAKKDAP AGEKPEPVRT HLRNMIIVPE MIGSIVGVYN DATA SEQUENCE GKTFNQVEIK PEMIGHYLAE FSISYKPVKH GRPGIGATHS S 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 58 L HA 0.000 nan 4.340 nan 0.000 0.249 58 L C 0.000 176.867 176.870 -0.004 0.000 1.165 58 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 58 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 59 K N 0.785 121.181 120.400 -0.006 0.000 2.525 59 K HA 0.841 5.161 4.320 0.000 0.000 0.254 59 K C -1.464 175.132 176.600 -0.006 0.000 0.934 59 K CA -0.668 55.616 56.287 -0.004 0.000 0.802 59 K CB 1.879 34.377 32.500 -0.004 0.000 1.295 59 K HN 0.812 nan 8.250 nan 0.000 0.433 60 R N 0.266 120.764 120.500 -0.004 0.000 2.690 60 R HA 0.682 5.023 4.340 0.000 0.000 0.269 60 R C -1.667 174.632 176.300 -0.002 0.000 1.037 60 R CA -0.914 55.183 56.100 -0.005 0.000 0.877 60 R CB 1.023 31.318 30.300 -0.009 0.000 1.255 60 R HN 0.672 nan 8.270 nan 0.000 0.467 61 K N -0.237 120.162 120.400 -0.002 0.000 2.615 61 K HA 0.594 4.915 4.320 0.000 0.000 0.291 61 K C -2.619 173.982 176.600 0.001 0.000 1.017 61 K CA -1.245 55.042 56.287 0.001 0.000 0.882 61 K CB -0.324 32.176 32.500 -0.000 0.000 1.522 61 K HN 0.550 nan 8.250 nan 0.000 0.412 62 P HA 0.110 nan 4.420 nan 0.000 0.270 62 P C -0.423 176.876 177.300 -0.001 0.000 1.227 62 P CA -0.246 62.856 63.100 0.003 0.000 0.788 62 P CB 0.257 31.960 31.700 0.005 0.000 0.926 63 M N -0.816 118.782 119.600 -0.002 0.000 4.047 63 M HA -0.032 4.449 4.480 0.000 0.000 0.157 63 M C -2.084 174.208 176.300 -0.013 0.000 1.532 63 M CA 0.287 55.582 55.300 -0.007 0.000 1.097 63 M CB -1.633 30.962 32.600 -0.008 0.000 1.346 63 M HN 0.853 nan 8.290 nan 0.000 0.190 64 A N 5.621 128.430 122.820 -0.018 0.000 2.547 64 A HA 0.741 5.061 4.320 0.000 0.000 0.297 64 A C -0.811 176.754 177.584 -0.033 0.000 1.056 64 A CA -0.467 51.554 52.037 -0.026 0.000 0.688 64 A CB 1.208 20.189 19.000 -0.031 0.000 1.282 64 A HN 1.707 nan 8.150 nan 0.000 0.400 65 L N 0.967 122.168 121.223 -0.037 0.000 2.476 65 L HA 0.923 5.263 4.340 0.000 0.000 0.255 65 L C 0.270 177.107 176.870 -0.056 0.000 1.218 65 L CA 0.093 54.907 54.840 -0.043 0.000 0.819 65 L CB -0.046 41.991 42.059 -0.037 0.000 1.119 65 L HN 1.205 nan 8.230 nan 0.000 0.485 66 I N -1.863 118.671 120.570 -0.060 0.000 1.623 66 I HA 0.271 4.442 4.170 0.000 0.000 0.310 66 I C -1.754 174.321 176.117 -0.071 0.000 3.101 66 I CA -0.588 60.667 61.300 -0.076 0.000 1.056 66 I CB 0.275 38.217 38.000 -0.097 0.000 2.463 66 I HN 0.903 nan 8.210 nan 0.000 0.687 67 K N 1.921 122.270 120.400 -0.085 0.000 2.832 67 K HA 0.348 4.668 4.320 0.000 0.000 0.243 67 K C -0.880 175.668 176.600 -0.085 0.000 1.117 67 K CA -0.215 56.027 56.287 -0.075 0.000 1.068 67 K CB 0.502 32.958 32.500 -0.073 0.000 1.286 67 K HN 0.557 nan 8.250 nan 0.000 0.553 68 K N 1.852 122.210 120.400 -0.070 0.000 3.161 68 K HA -0.159 4.161 4.320 0.000 0.000 0.270 68 K C -1.874 174.675 176.600 -0.084 0.000 1.115 68 K CA 0.645 56.892 56.287 -0.066 0.000 0.789 68 K CB -1.448 31.018 32.500 -0.056 0.000 1.256 68 K HN 0.634 nan 8.250 nan 0.000 0.492 69 L N 0.654 121.822 121.223 -0.092 0.000 2.505 69 L HA 0.695 5.035 4.340 0.000 0.000 0.266 69 L C -1.037 175.793 176.870 -0.065 0.000 0.954 69 L CA -0.766 54.015 54.840 -0.098 0.000 0.852 69 L CB 1.392 43.346 42.059 -0.176 0.000 1.282 69 L HN 0.427 nan 8.230 nan 0.000 0.403 70 R N 3.793 124.270 120.500 -0.039 0.000 5.732 70 R HA 0.271 4.611 4.340 0.000 0.000 0.241 70 R C -1.868 174.426 176.300 -0.011 0.000 0.916 70 R CA -0.407 55.682 56.100 -0.019 0.000 1.345 70 R CB 0.665 30.954 30.300 -0.017 0.000 1.279 70 R HN 0.804 nan 8.270 nan 0.000 0.712 71 K N -0.194 120.206 120.400 -0.000 0.000 7.301 71 K HA 0.315 4.635 4.320 0.000 0.000 0.902 71 K C -1.464 175.143 176.600 0.011 0.000 0.895 71 K CA -0.612 55.677 56.287 0.003 0.000 1.014 71 K CB -0.741 31.759 32.500 -0.000 0.000 1.944 71 K HN 0.762 nan 8.250 nan 0.000 0.963 72 A N 1.324 124.150 122.820 0.011 0.000 2.608 72 A HA 0.199 4.519 4.320 0.000 0.000 0.239 72 A C 0.031 177.627 177.584 0.019 0.000 1.018 72 A CA 1.557 53.603 52.037 0.015 0.000 0.766 72 A CB -0.541 18.467 19.000 0.012 0.000 0.928 72 A HN 0.808 nan 8.150 nan 0.000 0.512 73 K N 1.424 121.838 120.400 0.024 0.000 2.578 73 K HA 0.538 4.858 4.320 0.000 0.000 0.287 73 K C -0.631 175.984 176.600 0.026 0.000 1.010 73 K CA -1.055 55.250 56.287 0.029 0.000 0.889 73 K CB 1.030 33.555 32.500 0.040 0.000 1.514 73 K HN 0.503 nan 8.250 nan 0.000 0.424 74 K N -0.323 120.092 120.400 0.025 0.000 2.156 74 K HA 0.046 4.366 4.320 0.000 0.000 0.242 74 K C -0.402 176.207 176.600 0.016 0.000 1.033 74 K CA 0.457 56.755 56.287 0.018 0.000 0.878 74 K CB 0.385 32.894 32.500 0.016 0.000 1.057 74 K HN 0.659 nan 8.250 nan 0.000 0.505 75 D N -0.748 119.659 120.400 0.011 0.000 2.123 75 D HA 0.064 4.704 4.640 0.000 0.000 0.323 75 D C 1.113 177.417 176.300 0.007 0.000 1.075 75 D CA 0.277 54.283 54.000 0.010 0.000 0.892 75 D CB 0.189 40.995 40.800 0.011 0.000 1.716 75 D HN 0.497 nan 8.370 nan 0.000 0.531 76 A N 2.144 124.968 122.820 0.006 0.000 1.854 76 A HA -0.005 4.315 4.320 0.000 0.000 0.214 76 A C -0.501 177.085 177.584 0.003 0.000 1.192 76 A CA 1.311 53.351 52.037 0.004 0.000 0.611 76 A CB -1.368 17.634 19.000 0.004 0.000 0.832 76 A HN 0.097 nan 8.150 nan 0.000 0.442 77 P HA -0.016 nan 4.420 nan 0.000 0.221 77 P C 1.553 178.841 177.300 -0.019 0.000 1.150 77 P CA 1.583 64.681 63.100 -0.004 0.000 0.800 77 P CB -0.083 31.609 31.700 -0.013 0.000 0.787 78 A N 0.093 122.905 122.820 -0.014 0.000 1.898 78 A HA -0.036 4.285 4.320 0.000 0.000 0.216 78 A C 2.459 180.039 177.584 -0.007 0.000 1.181 78 A CA 1.965 53.993 52.037 -0.013 0.000 0.620 78 A CB -1.770 17.234 19.000 0.007 0.000 0.819 78 A HN 0.281 nan 8.150 nan 0.000 0.442 79 G N -0.679 108.120 108.800 -0.000 0.000 2.421 79 G HA2 -0.102 3.858 3.960 0.000 0.000 0.217 79 G HA3 -0.102 3.858 3.960 0.000 0.000 0.217 79 G C 1.412 176.313 174.900 0.001 0.000 1.143 79 G CA 0.860 45.962 45.100 0.004 0.000 0.784 79 G HN 0.640 nan 8.290 nan 0.000 0.541 80 E N 0.800 120.999 120.200 -0.002 0.000 2.028 80 E HA -0.122 4.228 4.350 0.000 0.000 0.191 80 E C 2.509 179.105 176.600 -0.007 0.000 0.988 80 E CA 1.333 57.731 56.400 -0.003 0.000 0.799 80 E CB -0.130 29.573 29.700 0.005 0.000 0.755 80 E HN 0.585 nan 8.360 nan 0.000 0.447 81 K N 0.399 120.796 120.400 -0.006 0.000 2.103 81 K HA -0.102 4.218 4.320 0.000 0.000 0.207 81 K C -0.875 175.731 176.600 0.010 0.000 1.048 81 K CA 1.206 57.492 56.287 -0.002 0.000 0.930 81 K CB -1.194 31.251 32.500 -0.092 0.000 0.716 81 K HN 0.087 nan 8.250 nan 0.000 0.444 82 P HA -0.133 nan 4.420 nan 0.000 0.222 82 P C 1.087 178.396 177.300 0.015 0.000 1.147 82 P CA 1.133 64.251 63.100 0.031 0.000 0.790 82 P CB 0.053 31.773 31.700 0.032 0.000 0.780 83 E N 0.019 120.219 120.200 -0.001 0.000 2.051 83 E HA -0.140 4.210 4.350 0.000 0.000 0.192 83 E C -0.551 176.039 176.600 -0.016 0.000 0.991 83 E CA 1.475 57.871 56.400 -0.007 0.000 0.799 83 E CB -1.128 28.564 29.700 -0.013 0.000 0.748 83 E HN 0.267 nan 8.360 nan 0.000 0.449 84 P HA -0.091 nan 4.420 nan 0.000 0.223 84 P C 1.394 178.664 177.300 -0.050 0.000 1.151 84 P CA 0.739 63.800 63.100 -0.064 0.000 0.787 84 P CB 0.077 31.697 31.700 -0.133 0.000 0.788 85 V N 2.545 122.448 119.914 -0.017 0.000 2.233 85 V HA -0.269 3.851 4.120 0.000 0.000 0.247 85 V C 2.885 178.991 176.094 0.021 0.000 1.050 85 V CA 2.641 64.943 62.300 0.002 0.000 1.010 85 V CB -1.382 30.461 31.823 0.033 0.000 0.637 85 V HN 0.192 nan 8.190 nan 0.000 0.444 86 R N 0.053 120.569 120.500 0.027 0.000 2.119 86 R HA -0.055 4.285 4.340 0.000 0.000 0.222 86 R C 1.882 178.211 176.300 0.049 0.000 1.088 86 R CA 1.521 57.643 56.100 0.037 0.000 0.984 86 R CB -0.673 29.644 30.300 0.027 0.000 0.884 86 R HN 0.426 nan 8.270 nan 0.000 0.447 87 T N 0.140 114.719 114.554 0.043 0.000 3.251 87 T HA 0.092 4.442 4.350 0.000 0.000 0.259 87 T C -1.044 173.719 174.700 0.105 0.000 0.998 87 T CA -0.239 61.896 62.100 0.058 0.000 0.905 87 T CB -0.717 68.169 68.868 0.030 0.000 1.067 87 T HN 0.541 nan 8.240 nan 0.000 0.569 88 H N -0.277 118.787 119.070 -0.010 0.000 4.796 88 H HA -0.154 4.402 4.556 0.000 0.000 0.258 88 H C -0.713 174.603 175.328 -0.020 0.000 0.528 88 H CA 0.046 56.088 56.048 -0.011 0.000 0.683 88 H CB -0.707 29.050 29.762 -0.008 0.000 0.880 88 H HN 0.311 nan 8.280 nan 0.000 0.305 89 L N 3.816 124.559 121.223 -0.799 0.000 2.485 89 L HA 0.276 4.616 4.340 0.000 0.000 0.275 89 L C 1.494 178.295 176.870 -0.116 0.000 1.207 89 L CA 1.199 55.797 54.840 -0.403 0.000 0.855 89 L CB 0.253 42.056 42.059 -0.427 0.000 1.114 89 L HN 0.776 nan 8.230 nan 0.000 0.485 90 R N 1.717 122.170 120.500 -0.079 0.000 4.402 90 R HA 0.167 4.507 4.340 0.000 0.000 0.242 90 R C -1.126 175.149 176.300 -0.042 0.000 0.924 90 R CA -0.884 55.200 56.100 -0.027 0.000 0.684 90 R CB 0.119 30.409 30.300 -0.018 0.000 1.928 90 R HN 0.600 nan 8.270 nan 0.000 0.368 91 N N 3.423 122.096 118.700 -0.045 0.000 2.395 91 N HA 0.025 4.765 4.740 0.000 0.000 0.246 91 N C 0.484 175.936 175.510 -0.096 0.000 1.246 91 N CA 0.106 53.126 53.050 -0.051 0.000 0.879 91 N CB 0.570 39.031 38.487 -0.043 0.000 1.098 91 N HN 0.446 nan 8.380 nan 0.000 0.444 92 M N 0.017 119.568 119.600 -0.082 0.000 2.245 92 M HA 0.199 4.679 4.480 0.000 0.000 0.312 92 M C -0.550 175.689 176.300 -0.101 0.000 1.070 92 M CA 0.517 55.751 55.300 -0.110 0.000 1.162 92 M CB 0.013 32.566 32.600 -0.078 0.000 1.448 92 M HN 0.417 nan 8.290 nan 0.000 0.446 93 I N 3.202 123.719 120.570 -0.089 0.000 2.382 93 I HA 0.308 4.479 4.170 0.000 0.000 0.285 93 I C 0.008 176.145 176.117 0.032 0.000 1.007 93 I CA -0.483 60.797 61.300 -0.033 0.000 1.142 93 I CB 1.699 39.678 38.000 -0.036 0.000 1.289 93 I HN 0.769 nan 8.210 nan 0.000 0.453 94 I N 8.016 128.593 120.570 0.011 0.000 2.553 94 I HA 0.085 4.255 4.170 0.000 0.000 0.295 94 I C -0.447 175.682 176.117 0.019 0.000 1.128 94 I CA 0.284 61.590 61.300 0.010 0.000 2.128 94 I CB 0.040 38.039 38.000 -0.002 0.000 1.543 94 I HN 0.335 nan 8.210 nan 0.000 0.970 95 V N 7.902 127.837 119.914 0.035 0.000 2.334 95 V HA 0.409 4.529 4.120 0.000 0.000 0.281 95 V C -1.648 174.451 176.094 0.008 0.000 1.016 95 V CA -1.665 60.651 62.300 0.027 0.000 0.832 95 V CB 1.564 33.414 31.823 0.046 0.000 0.999 95 V HN 0.401 nan 8.190 nan 0.000 0.439 96 P HA -0.056 nan 4.420 nan 0.000 0.219 96 P C 0.346 177.631 177.300 -0.024 0.000 1.150 96 P CA 0.505 63.597 63.100 -0.013 0.000 0.814 96 P CB 0.179 31.873 31.700 -0.010 0.000 0.787 97 E N 0.908 121.097 120.200 -0.018 0.000 2.491 97 E HA -0.065 4.285 4.350 0.000 0.000 0.250 97 E C 1.059 177.630 176.600 -0.048 0.000 1.061 97 E CA 0.184 56.571 56.400 -0.023 0.000 0.942 97 E CB -0.055 29.639 29.700 -0.010 0.000 0.957 97 E HN -0.001 nan 8.360 nan 0.000 0.480 98 M N 6.012 125.574 119.600 -0.064 0.000 2.414 98 M HA 0.100 4.580 4.480 0.000 0.000 0.251 98 M C 0.309 176.513 176.300 -0.160 0.000 1.116 98 M CA 0.776 55.992 55.300 -0.139 0.000 1.056 98 M CB 0.186 32.699 32.600 -0.146 0.000 1.388 98 M HN 0.533 nan 8.290 nan 0.000 0.487 99 I N 1.669 122.236 120.570 -0.006 0.000 3.793 99 I HA 0.241 4.411 4.170 0.000 0.000 0.315 99 I C 0.437 176.652 176.117 0.163 0.000 1.275 99 I CA 0.270 61.651 61.300 0.135 0.000 1.214 99 I CB -0.703 37.359 38.000 0.103 0.000 1.018 99 I HN 0.334 nan 8.210 nan 0.000 0.439 100 G N 2.182 111.035 108.800 0.089 0.000 2.865 100 G HA2 0.151 4.111 3.960 0.000 0.000 0.292 100 G HA3 0.151 4.111 3.960 0.000 0.000 0.292 100 G C 0.563 175.550 174.900 0.144 0.000 0.800 100 G CA -0.091 45.065 45.100 0.094 0.000 1.838 100 G HN 0.490 nan 8.290 nan 0.000 0.535 101 S N 2.535 118.347 115.700 0.186 0.000 2.953 101 S HA -0.075 4.395 4.470 0.000 0.000 0.348 101 S C 0.691 175.344 174.600 0.089 0.000 1.215 101 S CA -0.304 57.983 58.200 0.144 0.000 1.019 101 S CB 0.091 63.325 63.200 0.057 0.000 0.726 101 S HN 0.443 nan 8.310 nan 0.000 0.503 102 I N 2.758 123.319 120.570 -0.014 0.000 2.752 102 I HA 0.228 4.398 4.170 0.000 0.000 0.287 102 I C 0.024 176.033 176.117 -0.180 0.000 1.188 102 I CA -0.314 60.868 61.300 -0.196 0.000 1.427 102 I CB 0.136 37.874 38.000 -0.437 0.000 1.365 102 I HN 0.455 nan 8.210 nan 0.000 0.585 103 V N 3.832 123.567 119.914 -0.298 0.000 2.932 103 V HA 0.295 4.415 4.120 0.000 0.000 0.307 103 V C 0.831 176.798 176.094 -0.212 0.000 1.147 103 V CA -0.588 61.625 62.300 -0.146 0.000 0.951 103 V CB 1.763 33.606 31.823 0.033 0.000 1.031 103 V HN 0.933 nan 8.190 nan 0.000 0.426 104 G N 1.471 110.223 108.800 -0.080 0.000 2.776 104 G HA2 -0.014 3.946 3.960 0.000 0.000 0.209 104 G HA3 -0.014 3.946 3.960 0.000 0.000 0.209 104 G C 1.138 175.976 174.900 -0.105 0.000 1.145 104 G CA 0.974 46.029 45.100 -0.075 0.000 0.791 104 G HN 0.559 nan 8.290 nan 0.000 0.530 105 V N 0.399 120.301 119.914 -0.021 0.000 2.343 105 V HA -0.160 3.960 4.120 0.000 0.000 0.247 105 V C 2.060 178.226 176.094 0.120 0.000 1.051 105 V CA 1.639 63.981 62.300 0.070 0.000 1.036 105 V CB -0.826 31.095 31.823 0.163 0.000 0.654 105 V HN 0.715 nan 8.190 nan 0.000 0.451 106 Y N -0.065 120.274 120.300 0.064 0.000 2.596 106 Y HA 0.407 4.957 4.550 0.000 0.000 0.316 106 Y C 0.724 176.550 175.900 -0.123 0.000 1.156 106 Y CA -0.828 57.343 58.100 0.119 0.000 1.300 106 Y CB -1.239 37.429 38.460 0.345 0.000 1.130 106 Y HN 0.201 nan 8.280 nan 0.000 0.518 107 N N 2.171 120.550 118.700 -0.534 0.000 2.412 107 N HA 0.057 4.797 4.740 0.000 0.000 0.254 107 N C 1.057 176.316 175.510 -0.417 0.000 1.232 107 N CA 1.508 53.947 53.050 -1.017 0.000 0.880 107 N CB 0.397 38.496 38.487 -0.645 0.000 1.076 107 N HN 0.864 nan 8.380 nan 0.000 0.458 108 G N 2.299 110.916 108.800 -0.304 0.000 2.246 108 G HA2 -0.257 3.703 3.960 0.000 0.000 0.273 108 G HA3 -0.257 3.703 3.960 0.000 0.000 0.273 108 G C -0.564 174.389 174.900 0.088 0.000 1.055 108 G CA 0.283 45.380 45.100 -0.006 0.000 0.851 108 G HN 0.672 nan 8.290 nan 0.000 0.500 109 K N -0.126 120.412 120.400 0.230 0.000 2.385 109 K HA 0.554 4.874 4.320 0.000 0.000 0.248 109 K C 0.026 176.761 176.600 0.224 0.000 0.955 109 K CA -0.817 55.572 56.287 0.170 0.000 0.816 109 K CB 1.537 34.104 32.500 0.113 0.000 1.250 109 K HN 0.081 nan 8.250 nan 0.000 0.434 110 T N 2.152 116.711 114.554 0.007 0.000 2.817 110 T HA 0.216 4.566 4.350 0.000 0.000 0.295 110 T C -0.485 173.984 174.700 -0.385 0.000 0.958 110 T CA 0.337 62.401 62.100 -0.059 0.000 1.157 110 T CB -0.429 68.400 68.868 -0.066 0.000 0.898 110 T HN 0.249 nan 8.240 nan 0.000 0.536 111 F N 1.749 121.646 119.950 -0.089 0.000 2.629 111 F HA 0.534 5.061 4.527 0.000 0.000 0.316 111 F C 0.457 176.177 175.800 -0.132 0.000 1.081 111 F CA -1.155 56.810 58.000 -0.058 0.000 0.954 111 F CB 2.089 41.107 39.000 0.030 0.000 1.337 111 F HN 0.397 nan 8.300 nan 0.000 0.474 112 N N 0.497 119.281 118.700 0.140 0.000 2.629 112 N HA 0.515 5.255 4.740 0.000 0.000 0.279 112 N C -2.030 173.522 175.510 0.070 0.000 1.344 112 N CA -0.458 52.619 53.050 0.044 0.000 0.789 112 N CB 2.749 41.234 38.487 -0.004 0.000 1.508 112 N HN 0.712 nan 8.380 nan 0.000 0.516 113 Q N -0.796 119.018 119.800 0.024 0.000 2.426 113 Q HA 0.440 4.780 4.340 0.000 0.000 0.278 113 Q C -1.829 174.170 176.000 -0.002 0.000 1.007 113 Q CA -0.858 54.951 55.803 0.010 0.000 0.850 113 Q CB 1.365 30.097 28.738 -0.010 0.000 1.427 113 Q HN 0.127 nan 8.270 nan 0.000 0.391 114 V N 2.912 122.822 119.914 -0.007 0.000 2.318 114 V HA 0.078 4.198 4.120 0.000 0.000 0.271 114 V C 0.818 176.904 176.094 -0.013 0.000 1.030 114 V CA -0.149 62.145 62.300 -0.009 0.000 0.844 114 V CB 0.691 32.510 31.823 -0.007 0.000 1.015 114 V HN 0.948 nan 8.190 nan 0.000 0.460 115 E N 4.828 125.021 120.200 -0.012 0.000 2.107 115 E HA -0.065 4.285 4.350 0.000 0.000 0.191 115 E C 1.302 177.896 176.600 -0.010 0.000 0.982 115 E CA 1.117 57.509 56.400 -0.014 0.000 0.809 115 E CB 0.747 30.442 29.700 -0.008 0.000 0.756 115 E HN 0.605 nan 8.360 nan 0.000 0.459 116 I N -1.751 118.814 120.570 -0.008 0.000 4.392 116 I HA -0.012 4.158 4.170 0.000 0.000 0.284 116 I C 0.241 176.354 176.117 -0.007 0.000 1.085 116 I CA 0.404 61.700 61.300 -0.007 0.000 1.396 116 I CB 0.457 38.453 38.000 -0.006 0.000 1.980 116 I HN -0.075 nan 8.210 nan 0.000 0.468 117 K N 0.719 121.115 120.400 -0.007 0.000 2.548 117 K HA 0.339 4.659 4.320 0.000 0.000 0.209 117 K C -2.091 174.504 176.600 -0.008 0.000 1.420 117 K CA 0.006 56.289 56.287 -0.007 0.000 0.985 117 K CB 0.780 33.276 32.500 -0.006 0.000 1.249 117 K HN 0.326 nan 8.250 nan 0.000 0.557 118 P HA 0.337 nan 4.420 nan 0.000 0.294 118 P C -1.160 176.131 177.300 -0.015 0.000 1.323 118 P CA -0.608 62.484 63.100 -0.013 0.000 1.015 118 P CB 1.802 33.493 31.700 -0.015 0.000 1.392 119 E N 0.555 120.744 120.200 -0.018 0.000 2.398 119 E HA 0.255 4.605 4.350 0.000 0.000 0.263 119 E C -0.369 176.210 176.600 -0.035 0.000 1.046 119 E CA 0.090 56.476 56.400 -0.023 0.000 0.908 119 E CB 0.354 30.040 29.700 -0.024 0.000 0.963 119 E HN 0.270 nan 8.360 nan 0.000 0.431 120 M N 3.464 123.039 119.600 -0.041 0.000 2.106 120 M HA 0.305 4.785 4.480 0.000 0.000 0.288 120 M C -0.421 175.823 176.300 -0.093 0.000 0.941 120 M CA -0.680 54.577 55.300 -0.071 0.000 0.934 120 M CB 1.037 33.617 32.600 -0.033 0.000 1.551 120 M HN 0.537 nan 8.290 nan 0.000 0.437 121 I N 2.323 122.802 120.570 -0.151 0.000 2.683 121 I HA 0.214 4.384 4.170 0.000 0.000 0.286 121 I C 0.691 176.686 176.117 -0.204 0.000 1.175 121 I CA 0.855 62.042 61.300 -0.187 0.000 1.429 121 I CB 0.777 38.685 38.000 -0.154 0.000 1.371 121 I HN 0.902 nan 8.210 nan 0.000 0.569 122 G N 5.733 114.428 108.800 -0.175 0.000 4.956 122 G HA2 0.237 4.197 3.960 0.000 0.000 0.290 122 G HA3 0.237 4.197 3.960 0.000 0.000 0.290 122 G C -0.636 174.285 174.900 0.034 0.000 1.352 122 G CA -0.440 44.682 45.100 0.036 0.000 0.983 122 G HN 0.769 nan 8.290 nan 0.000 0.581 123 H N 0.251 119.451 119.070 0.217 0.000 3.001 123 H HA 0.030 4.587 4.556 0.000 0.000 0.334 123 H C -0.391 175.135 175.328 0.329 0.000 1.034 123 H CA 0.459 56.667 56.048 0.268 0.000 1.420 123 H CB 0.796 30.676 29.762 0.196 0.000 1.405 123 H HN 0.318 nan 8.280 nan 0.000 0.593 124 Y N 3.935 124.494 120.300 0.433 0.000 2.436 124 Y HA 0.151 4.702 4.550 0.000 0.000 0.336 124 Y C -0.329 175.761 175.900 0.318 0.000 1.049 124 Y CA -0.369 57.981 58.100 0.416 0.000 1.294 124 Y CB -0.384 38.301 38.460 0.376 0.000 1.179 124 Y HN 0.532 nan 8.280 nan 0.000 0.520 125 L N 3.952 125.554 121.223 0.631 0.000 2.731 125 L HA 0.586 4.926 4.340 0.000 0.000 0.199 125 L C 1.270 178.300 176.870 0.267 0.000 1.976 125 L CA 0.042 55.093 54.840 0.351 0.000 2.802 125 L CB -0.197 42.030 42.059 0.279 0.000 2.882 125 L HN 0.543 nan 8.230 nan 0.000 0.651 126 A N -1.123 121.807 122.820 0.184 0.000 1.997 126 A HA 0.114 4.434 4.320 0.000 0.000 0.198 126 A C 1.827 179.487 177.584 0.127 0.000 1.449 126 A CA 0.145 52.248 52.037 0.111 0.000 0.908 126 A CB -0.174 18.869 19.000 0.071 0.000 0.984 126 A HN 0.598 nan 8.150 nan 0.000 0.487 127 E N -0.289 119.999 120.200 0.147 0.000 2.028 127 E HA -0.036 4.314 4.350 0.000 0.000 0.191 127 E C 0.418 177.139 176.600 0.201 0.000 0.988 127 E CA 0.758 57.247 56.400 0.148 0.000 0.799 127 E CB -0.269 29.526 29.700 0.158 0.000 0.755 127 E HN 0.461 nan 8.360 nan 0.000 0.447 128 F N 1.127 121.160 119.950 0.138 0.000 2.662 128 F HA 0.130 4.657 4.527 0.000 0.000 0.343 128 F C 1.014 176.729 175.800 -0.141 0.000 1.302 128 F CA -0.062 57.957 58.000 0.031 0.000 1.142 128 F CB 0.087 39.086 39.000 -0.000 0.000 1.524 128 F HN -0.107 nan 8.300 nan 0.000 0.668 129 S N 4.120 119.449 115.700 -0.617 0.000 3.608 129 S HA 0.135 4.605 4.470 0.000 0.000 0.234 129 S C 0.513 174.756 174.600 -0.594 0.000 1.077 129 S CA -0.061 57.732 58.200 -0.679 0.000 0.827 129 S CB -0.402 62.725 63.200 -0.122 0.000 0.964 129 S HN 0.416 nan 8.310 nan 0.000 0.547 130 I N 2.624 122.991 120.570 -0.339 0.000 2.270 130 I HA 0.577 4.747 4.170 0.000 0.000 0.294 130 I C -0.300 175.673 176.117 -0.240 0.000 1.164 130 I CA 0.397 61.555 61.300 -0.236 0.000 1.680 130 I CB -0.088 37.828 38.000 -0.140 0.000 1.494 130 I HN 0.217 nan 8.210 nan 0.000 0.767 131 S N 4.304 119.808 115.700 -0.325 0.000 2.790 131 S HA 0.523 4.993 4.470 0.000 0.000 0.292 131 S C -1.853 172.694 174.600 -0.089 0.000 1.197 131 S CA -0.532 57.542 58.200 -0.210 0.000 0.851 131 S CB 0.770 63.822 63.200 -0.246 0.000 1.217 131 S HN 0.359 nan 8.310 nan 0.000 0.526 132 Y N 2.254 122.503 120.300 -0.085 0.000 2.393 132 Y HA 0.487 5.037 4.550 0.000 0.000 0.341 132 Y C 1.077 177.024 175.900 0.078 0.000 0.988 132 Y CA -1.197 56.885 58.100 -0.031 0.000 1.078 132 Y CB 1.659 40.110 38.460 -0.015 0.000 1.203 132 Y HN 0.851 nan 8.280 nan 0.000 0.453 133 K N 4.954 125.311 120.400 -0.073 0.000 2.044 133 K HA -0.088 4.232 4.320 0.000 0.000 0.210 133 K C -1.134 175.396 176.600 -0.117 0.000 1.049 133 K CA 1.677 57.930 56.287 -0.056 0.000 0.927 133 K CB -0.751 31.682 32.500 -0.113 0.000 0.713 133 K HN 0.499 nan 8.250 nan 0.000 0.443 134 P HA -0.046 nan 4.420 nan 0.000 0.233 134 P C 1.324 178.544 177.300 -0.132 0.000 1.167 134 P CA 0.579 63.553 63.100 -0.210 0.000 0.770 134 P CB 0.115 31.654 31.700 -0.268 0.000 0.837 135 V N 0.826 120.687 119.914 -0.088 0.000 2.295 135 V HA -0.214 3.906 4.120 0.000 0.000 0.246 135 V C 2.731 178.736 176.094 -0.147 0.000 1.049 135 V CA 1.710 63.983 62.300 -0.045 0.000 1.024 135 V CB -0.934 30.931 31.823 0.070 0.000 0.648 135 V HN 0.095 nan 8.190 nan 0.000 0.447 136 K N -0.811 119.413 120.400 -0.292 0.000 1.991 136 K HA -0.150 4.170 4.320 0.000 0.000 0.212 136 K C 1.544 177.812 176.600 -0.554 0.000 1.049 136 K CA 1.780 57.695 56.287 -0.619 0.000 0.932 136 K CB -0.138 31.823 32.500 -0.899 0.000 0.717 136 K HN 0.511 nan 8.250 nan 0.000 0.441 137 H N -2.993 115.973 119.070 -0.173 0.000 3.334 137 H HA 0.236 4.792 4.556 0.000 0.000 0.256 137 H C -0.002 175.277 175.328 -0.082 0.000 1.162 137 H CA 0.402 56.381 56.048 -0.115 0.000 1.030 137 H CB 0.662 30.359 29.762 -0.109 0.000 2.151 137 H HN 0.250 nan 8.280 nan 0.000 0.742 138 G N 0.266 109.064 108.800 -0.004 0.000 4.543 138 G HA2 0.281 4.241 3.960 0.000 0.000 0.286 138 G HA3 0.281 4.241 3.960 0.000 0.000 0.286 138 G C 0.812 175.698 174.900 -0.024 0.000 1.112 138 G CA -0.158 44.936 45.100 -0.009 0.000 0.870 138 G HN 0.043 nan 8.290 nan 0.000 0.540 139 R N -0.870 119.618 120.500 -0.019 0.000 2.688 139 R HA 0.197 4.537 4.340 0.000 0.000 0.236 139 R C -1.251 175.049 176.300 0.001 0.000 0.981 139 R CA 0.112 56.206 56.100 -0.011 0.000 1.139 139 R CB 0.129 30.421 30.300 -0.015 0.000 1.677 139 R HN 0.093 nan 8.270 nan 0.000 0.554 140 P HA -0.035 nan 4.420 nan 0.000 0.221 140 P C 1.064 178.384 177.300 0.033 0.000 1.145 140 P CA 1.678 64.790 63.100 0.020 0.000 0.795 140 P CB 0.021 31.743 31.700 0.037 0.000 0.775 141 G N -0.408 108.412 108.800 0.033 0.000 2.403 141 G HA2 -0.188 3.773 3.960 0.000 0.000 0.216 141 G HA3 -0.188 3.773 3.960 0.000 0.000 0.216 141 G C 1.465 176.379 174.900 0.023 0.000 1.154 141 G CA 0.302 45.418 45.100 0.026 0.000 0.784 141 G HN 0.235 nan 8.290 nan 0.000 0.538 142 I N 1.225 121.807 120.570 0.019 0.000 2.208 142 I HA -0.100 4.070 4.170 0.000 0.000 0.245 142 I C 2.989 179.126 176.117 0.034 0.000 1.097 142 I CA 1.209 62.522 61.300 0.021 0.000 1.363 142 I CB -0.391 37.618 38.000 0.015 0.000 1.051 142 I HN 0.244 nan 8.210 nan 0.000 0.413 143 G N 0.178 108.998 108.800 0.032 0.000 2.408 143 G HA2 -0.057 3.903 3.960 0.000 0.000 0.215 143 G HA3 -0.057 3.903 3.960 0.000 0.000 0.215 143 G C 1.877 176.801 174.900 0.041 0.000 1.156 143 G CA 0.631 45.753 45.100 0.037 0.000 0.793 143 G HN 0.458 nan 8.290 nan 0.000 0.535 144 A N 0.996 123.837 122.820 0.034 0.000 1.933 144 A HA -0.026 4.294 4.320 0.000 0.000 0.218 144 A C 2.471 180.081 177.584 0.043 0.000 1.175 144 A CA 2.444 54.500 52.037 0.031 0.000 0.628 144 A CB -0.918 18.099 19.000 0.029 0.000 0.814 144 A HN 0.512 nan 8.150 nan 0.000 0.444 145 T N -4.704 109.882 114.554 0.054 0.000 3.169 145 T HA 0.066 4.416 4.350 0.000 0.000 0.250 145 T C 0.989 175.760 174.700 0.119 0.000 1.111 145 T CA 1.079 63.216 62.100 0.062 0.000 1.010 145 T CB -0.227 68.665 68.868 0.040 0.000 0.984 145 T HN 0.480 nan 8.240 nan 0.000 0.537 146 H N 0.069 119.141 119.070 0.003 0.000 2.785 146 H HA 0.523 5.080 4.556 0.000 0.000 0.268 146 H C 0.679 176.009 175.328 0.003 0.000 1.153 146 H CA -1.132 54.917 56.048 0.003 0.000 1.111 146 H CB 0.426 30.189 29.762 0.002 0.000 1.633 146 H HN 0.257 nan 8.280 nan 0.000 0.576 147 S N -0.981 114.726 115.700 0.011 0.000 2.730 147 S HA 0.334 4.804 4.470 0.000 0.000 0.244 147 S C -0.062 174.538 174.600 -0.001 0.000 1.022 147 S CA -0.274 57.900 58.200 -0.043 0.000 1.014 147 S CB 0.766 63.946 63.200 -0.033 0.000 0.963 147 S HN 0.144 nan 8.310 nan 0.000 0.540 148 S N 0.000 115.722 115.700 0.036 0.000 2.498 148 S HA 0.000 4.470 4.470 0.000 0.000 0.327 148 S CA 0.000 58.222 58.200 0.036 0.000 1.107 148 S CB 0.000 63.217 63.200 0.029 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517