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 3f2e_1_A DATA FIRST_RESID 52 DATA SEQUENCE FTAVAEQVSA VLSQYGITGP NRAIYQGFGL KVARALNRLG GGPALVNMIN DATA SEQUENCE GLKAYYISAF NANPTVLDAV TDIITGSPTG YVS 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 52 F HA 0.000 nan 4.527 nan 0.000 0.279 52 F C 0.000 175.799 175.800 -0.002 0.000 0.967 52 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 52 F CB 0.000 nan 39.000 nan 0.000 1.145 53 T N -0.645 113.908 114.554 -0.001 0.000 2.821 53 T HA 0.221 4.571 4.350 -0.000 0.000 0.267 53 T C 1.997 176.699 174.700 0.004 0.000 1.046 53 T CA 2.274 64.376 62.100 0.003 0.000 1.139 53 T CB -0.965 67.905 68.868 0.002 0.000 0.871 53 T HN 1.837 nan 8.240 nan 0.000 0.454 54 A N 1.253 124.074 122.820 0.001 0.000 1.898 54 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 54 A C 2.630 180.216 177.584 0.004 0.000 1.181 54 A CA 1.500 53.538 52.037 0.002 0.000 0.620 54 A CB -1.109 17.890 19.000 -0.001 0.000 0.819 54 A HN 0.402 nan 8.150 nan 0.000 0.442 55 V N -0.047 119.867 119.914 0.001 0.000 2.343 55 V HA -0.268 3.851 4.120 -0.000 0.000 0.247 55 V C 3.054 179.157 176.094 0.014 0.000 1.051 55 V CA 1.963 64.264 62.300 0.002 0.000 1.036 55 V CB -1.249 30.568 31.823 -0.009 0.000 0.654 55 V HN 0.616 nan 8.190 nan 0.000 0.451 56 A N -0.501 122.328 122.820 0.014 0.000 1.933 56 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 56 A C 2.195 179.794 177.584 0.025 0.000 1.175 56 A CA 1.649 53.700 52.037 0.023 0.000 0.628 56 A CB -0.393 18.619 19.000 0.019 0.000 0.814 56 A HN 0.523 nan 8.150 nan 0.000 0.444 57 E N -0.003 120.208 120.200 0.019 0.000 2.106 57 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 57 E C 2.167 178.780 176.600 0.022 0.000 0.984 57 E CA 1.363 57.774 56.400 0.018 0.000 0.806 57 E CB -0.403 29.304 29.700 0.013 0.000 0.750 57 E HN 0.806 nan 8.360 nan 0.000 0.458 58 Q N 0.227 120.040 119.800 0.022 0.000 2.046 58 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 58 Q C 2.394 178.416 176.000 0.037 0.000 0.975 58 Q CA 1.303 57.121 55.803 0.026 0.000 0.836 58 Q CB -0.071 28.679 28.738 0.021 0.000 0.896 58 Q HN 0.073 nan 8.270 nan 0.000 0.428 59 V N 0.249 120.190 119.914 0.044 0.000 2.332 59 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 59 V C 2.293 178.416 176.094 0.049 0.000 1.055 59 V CA 1.921 64.257 62.300 0.060 0.000 1.038 59 V CB -0.671 31.202 31.823 0.083 0.000 0.651 59 V HN 0.359 nan 8.190 nan 0.000 0.450 60 S N -0.366 115.360 115.700 0.042 0.000 2.383 60 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 60 S C 2.155 176.774 174.600 0.032 0.000 1.030 60 S CA 1.628 59.850 58.200 0.036 0.000 1.002 60 S CB -0.357 62.861 63.200 0.030 0.000 0.829 60 S HN 0.639 nan 8.310 nan 0.000 0.467 61 A N 0.630 123.468 122.820 0.031 0.000 1.908 61 A HA -0.046 4.273 4.320 -0.000 0.000 0.218 61 A C 2.315 179.925 177.584 0.043 0.000 1.181 61 A CA 1.894 53.949 52.037 0.029 0.000 0.627 61 A CB -0.994 18.022 19.000 0.026 0.000 0.818 61 A HN 0.454 nan 8.150 nan 0.000 0.445 62 V N 0.190 120.137 119.914 0.054 0.000 2.358 62 V HA -0.235 3.884 4.120 -0.000 0.000 0.246 62 V C 2.539 178.699 176.094 0.111 0.000 1.047 62 V CA 1.827 64.183 62.300 0.093 0.000 1.035 62 V CB -0.785 31.070 31.823 0.054 0.000 0.658 62 V HN 0.569 nan 8.190 nan 0.000 0.452 63 L N -0.025 121.218 121.223 0.033 0.000 2.083 63 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 63 L C 2.696 179.596 176.870 0.050 0.000 1.083 63 L CA 1.815 56.662 54.840 0.013 0.000 0.752 63 L CB -0.721 41.341 42.059 0.004 0.000 0.899 63 L HN 0.400 nan 8.230 nan 0.000 0.433 64 S N -0.449 115.274 115.700 0.039 0.000 2.368 64 S HA -0.275 4.194 4.470 -0.000 0.000 0.225 64 S C 2.018 176.618 174.600 0.000 0.000 1.030 64 S CA 1.607 59.819 58.200 0.019 0.000 0.999 64 S CB -0.125 63.081 63.200 0.011 0.000 0.844 64 S HN 0.478 nan 8.310 nan 0.000 0.459 65 Q N -1.161 118.639 119.800 -0.001 0.000 2.135 65 Q HA -0.149 4.190 4.340 -0.000 0.000 0.204 65 Q C 1.022 176.877 176.000 -0.242 0.000 0.981 65 Q CA 1.754 57.488 55.803 -0.114 0.000 0.856 65 Q CB -0.172 28.496 28.738 -0.116 0.000 0.902 65 Q HN 0.777 nan 8.270 nan 0.000 0.425 66 Y N -1.215 119.046 120.300 -0.065 0.000 2.457 66 Y HA 0.280 4.830 4.550 -0.001 0.000 0.263 66 Y C 1.249 177.115 175.900 -0.057 0.000 1.164 66 Y CA 0.404 58.460 58.100 -0.073 0.000 1.274 66 Y CB 0.955 39.342 38.460 -0.122 0.000 1.097 66 Y HN 0.280 nan 8.280 nan 0.000 0.523 67 G N 1.308 110.139 108.800 0.051 0.000 2.176 67 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.252 67 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.252 67 G C -0.052 174.873 174.900 0.042 0.000 1.024 67 G CA 0.029 45.148 45.100 0.031 0.000 0.755 67 G HN 0.345 nan 8.290 nan 0.000 0.507 68 I N 1.993 122.590 120.570 0.044 0.000 2.312 68 I HA 0.475 4.645 4.170 -0.000 0.000 0.291 68 I C 1.022 177.166 176.117 0.046 0.000 1.031 68 I CA 0.359 61.683 61.300 0.039 0.000 1.293 68 I CB 1.049 39.046 38.000 -0.004 0.000 1.403 68 I HN 0.345 nan 8.210 nan 0.000 0.484 69 T N 1.927 116.511 114.554 0.050 0.000 2.831 69 T HA 0.890 5.240 4.350 -0.000 0.000 0.287 69 T C 0.188 174.917 174.700 0.049 0.000 1.070 69 T CA -0.222 61.906 62.100 0.046 0.000 1.010 69 T CB 1.689 70.576 68.868 0.032 0.000 1.264 69 T HN 1.009 nan 8.240 nan 0.000 0.532 70 G N 0.978 109.802 108.800 0.040 0.000 2.642 70 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.231 70 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.231 70 G C -2.058 172.864 174.900 0.037 0.000 1.338 70 G CA -0.165 44.956 45.100 0.035 0.000 0.883 70 G HN 0.772 nan 8.290 nan 0.000 0.570 71 P HA -0.049 nan 4.420 nan 0.000 0.218 71 P C 1.625 178.935 177.300 0.017 0.000 1.148 71 P CA 1.495 64.604 63.100 0.015 0.000 0.822 71 P CB -0.102 31.603 31.700 0.008 0.000 0.784 72 N N -0.663 118.064 118.700 0.046 0.000 2.364 72 N HA -0.083 4.656 4.740 -0.000 0.000 0.183 72 N C 1.581 177.174 175.510 0.139 0.000 1.022 72 N CA 0.702 53.795 53.050 0.072 0.000 0.883 72 N CB -0.454 38.113 38.487 0.133 0.000 0.965 72 N HN 0.213 nan 8.380 nan 0.000 0.438 73 R N 0.551 121.132 120.500 0.136 0.000 2.105 73 R HA -0.020 4.320 4.340 -0.000 0.000 0.239 73 R C 2.055 178.433 176.300 0.130 0.000 1.135 73 R CA 1.281 57.487 56.100 0.176 0.000 0.967 73 R CB -0.292 30.070 30.300 0.103 0.000 0.861 73 R HN 0.180 nan 8.270 nan 0.000 0.442 74 A N 1.249 124.091 122.820 0.037 0.000 1.972 74 A HA -0.143 4.176 4.320 -0.000 0.000 0.219 74 A C 2.106 179.650 177.584 -0.067 0.000 1.169 74 A CA 1.161 53.191 52.037 -0.013 0.000 0.635 74 A CB -0.471 18.501 19.000 -0.046 0.000 0.810 74 A HN 0.194 nan 8.150 nan 0.000 0.446 75 I N -1.858 118.607 120.570 -0.176 0.000 2.163 75 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 75 I C 2.325 178.311 176.117 -0.217 0.000 1.085 75 I CA 1.691 62.791 61.300 -0.332 0.000 1.347 75 I CB -0.499 37.137 38.000 -0.607 0.000 1.044 75 I HN 0.427 nan 8.210 nan 0.000 0.408 76 Y N 0.359 120.693 120.300 0.056 0.000 2.337 76 Y HA -0.110 4.439 4.550 -0.001 0.000 0.293 76 Y C 2.735 178.691 175.900 0.093 0.000 1.123 76 Y CA 0.550 58.687 58.100 0.062 0.000 1.201 76 Y CB -0.492 37.974 38.460 0.008 0.000 1.011 76 Y HN 0.129 nan 8.280 nan 0.000 0.545 77 Q N -0.113 119.794 119.800 0.178 0.000 2.084 77 Q HA -0.107 4.232 4.340 -0.000 0.000 0.202 77 Q C 2.562 178.610 176.000 0.079 0.000 0.978 77 Q CA 1.447 57.316 55.803 0.110 0.000 0.844 77 Q CB -0.881 27.902 28.738 0.074 0.000 0.898 77 Q HN 0.603 nan 8.270 nan 0.000 0.426 78 G N 0.250 109.100 108.800 0.083 0.000 2.404 78 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.215 78 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.215 78 G C 1.329 176.271 174.900 0.071 0.000 1.174 78 G CA 0.581 45.740 45.100 0.100 0.000 0.780 78 G HN 0.357 nan 8.290 nan 0.000 0.537 79 F N 2.424 122.257 119.950 -0.194 0.000 2.095 79 F HA -0.036 4.491 4.527 0.001 0.000 0.298 79 F C 2.576 178.245 175.800 -0.218 0.000 1.104 79 F CA 1.946 59.635 58.000 -0.517 0.000 1.232 79 F CB -0.519 38.062 39.000 -0.698 0.000 0.987 79 F HN 0.117 nan 8.300 nan 0.000 0.475 80 G N 0.556 109.333 108.800 -0.038 0.000 2.440 80 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 80 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 80 G C 1.573 176.380 174.900 -0.154 0.000 1.154 80 G CA 0.981 46.022 45.100 -0.098 0.000 0.767 80 G HN 0.446 nan 8.290 nan 0.000 0.552 81 L N 0.653 121.821 121.223 -0.092 0.000 2.046 81 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 81 L C 2.672 179.471 176.870 -0.118 0.000 1.077 81 L CA 1.935 56.729 54.840 -0.076 0.000 0.747 81 L CB -0.512 41.528 42.059 -0.031 0.000 0.896 81 L HN 0.155 nan 8.230 nan 0.000 0.432 82 K N -1.257 119.045 120.400 -0.164 0.000 2.097 82 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 82 K C 1.947 178.401 176.600 -0.244 0.000 1.050 82 K CA 1.447 57.629 56.287 -0.175 0.000 0.938 82 K CB -0.290 32.119 32.500 -0.152 0.000 0.718 82 K HN 0.255 nan 8.250 nan 0.000 0.442 83 V N 1.484 121.160 119.914 -0.398 0.000 2.295 83 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 83 V C 2.383 178.360 176.094 -0.195 0.000 1.049 83 V CA 2.060 64.146 62.300 -0.357 0.000 1.024 83 V CB -0.687 30.836 31.823 -0.498 0.000 0.648 83 V HN 0.352 nan 8.190 nan 0.000 0.447 84 A N -0.256 122.468 122.820 -0.159 0.000 1.902 84 A HA -0.226 4.093 4.320 -0.000 0.000 0.217 84 A C 2.403 179.938 177.584 -0.081 0.000 1.181 84 A CA 1.780 53.758 52.037 -0.098 0.000 0.623 84 A CB -0.520 18.436 19.000 -0.073 0.000 0.818 84 A HN 0.462 nan 8.150 nan 0.000 0.443 85 R N -0.729 119.721 120.500 -0.083 0.000 2.081 85 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 85 R C 2.506 178.768 176.300 -0.063 0.000 1.131 85 R CA 1.225 57.287 56.100 -0.063 0.000 0.960 85 R CB -0.475 29.792 30.300 -0.056 0.000 0.856 85 R HN 0.536 nan 8.270 nan 0.000 0.436 86 A N 1.293 124.065 122.820 -0.080 0.000 1.877 86 A HA -0.172 4.147 4.320 -0.000 0.000 0.216 86 A C 2.086 179.632 177.584 -0.062 0.000 1.186 86 A CA 1.112 53.107 52.037 -0.070 0.000 0.620 86 A CB -0.512 18.437 19.000 -0.084 0.000 0.822 86 A HN 0.254 nan 8.150 nan 0.000 0.443 87 L N 1.040 122.220 121.223 -0.071 0.000 2.042 87 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 87 L C 2.082 178.921 176.870 -0.052 0.000 1.076 87 L CA 2.597 57.400 54.840 -0.062 0.000 0.749 87 L CB -0.908 41.112 42.059 -0.065 0.000 0.893 87 L HN 0.594 nan 8.230 nan 0.000 0.432 88 N N -0.601 118.070 118.700 -0.049 0.000 2.120 88 N HA -0.271 4.469 4.740 -0.000 0.000 0.188 88 N C 2.102 177.591 175.510 -0.035 0.000 1.024 88 N CA 1.368 54.395 53.050 -0.040 0.000 0.852 88 N CB 0.019 38.484 38.487 -0.036 0.000 1.003 88 N HN 0.260 nan 8.380 nan 0.000 0.424 89 R N 0.659 121.137 120.500 -0.036 0.000 2.075 89 R HA 0.171 4.511 4.340 -0.000 0.000 0.226 89 R C 2.199 178.481 176.300 -0.029 0.000 1.114 89 R CA 0.977 57.059 56.100 -0.030 0.000 0.972 89 R CB -0.349 29.933 30.300 -0.030 0.000 0.869 89 R HN 0.268 nan 8.270 nan 0.000 0.437 90 L N -0.814 120.389 121.223 -0.034 0.000 2.354 90 L HA 0.323 4.663 4.340 -0.000 0.000 0.212 90 L C 1.051 177.900 176.870 -0.034 0.000 1.091 90 L CA 0.189 55.011 54.840 -0.031 0.000 0.828 90 L CB -0.469 41.571 42.059 -0.030 0.000 0.973 90 L HN 0.467 nan 8.230 nan 0.000 0.461 91 G N 0.013 108.787 108.800 -0.042 0.000 2.877 91 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.279 91 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.279 91 G C 0.240 175.103 174.900 -0.061 0.000 1.431 91 G CA -0.575 44.494 45.100 -0.051 0.000 0.883 91 G HN 0.428 nan 8.290 nan 0.000 0.547 92 G N -0.767 107.983 108.800 -0.084 0.000 2.441 92 G HA2 0.778 4.737 3.960 -0.000 0.000 0.243 92 G HA3 0.778 4.737 3.960 -0.000 0.000 0.243 92 G C 0.761 175.614 174.900 -0.077 0.000 1.281 92 G CA 1.294 46.324 45.100 -0.115 0.000 0.854 92 G HN 2.467 nan 8.290 nan 0.000 0.560 93 G N 1.783 110.549 108.800 -0.056 0.000 2.368 93 G HA2 0.264 4.224 3.960 -0.000 0.000 0.302 93 G HA3 0.264 4.224 3.960 -0.000 0.000 0.302 93 G C -2.314 172.598 174.900 0.019 0.000 1.329 93 G CA -0.064 45.032 45.100 -0.006 0.000 0.935 93 G HN 0.365 nan 8.290 nan 0.000 0.590 94 P HA 0.021 nan 4.420 nan 0.000 0.218 94 P C 2.138 179.452 177.300 0.023 0.000 1.148 94 P CA 2.410 65.531 63.100 0.036 0.000 0.822 94 P CB 0.108 31.829 31.700 0.034 0.000 0.784 95 A N -0.447 122.380 122.820 0.012 0.000 1.877 95 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 95 A C 2.120 179.705 177.584 0.002 0.000 1.186 95 A CA 1.501 53.541 52.037 0.005 0.000 0.620 95 A CB -1.615 17.384 19.000 -0.002 0.000 0.822 95 A HN 0.173 nan 8.150 nan 0.000 0.443 96 L N 0.020 121.239 121.223 -0.005 0.000 2.046 96 L HA -0.106 4.233 4.340 -0.000 0.000 0.208 96 L C 2.358 179.230 176.870 0.003 0.000 1.077 96 L CA 1.922 56.754 54.840 -0.013 0.000 0.747 96 L CB -0.525 41.517 42.059 -0.028 0.000 0.896 96 L HN 0.150 nan 8.230 nan 0.000 0.432 97 V N 0.133 120.060 119.914 0.022 0.000 2.343 97 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 97 V C 2.247 178.366 176.094 0.042 0.000 1.051 97 V CA 2.172 64.498 62.300 0.042 0.000 1.036 97 V CB -1.035 30.825 31.823 0.062 0.000 0.654 97 V HN 0.563 nan 8.190 nan 0.000 0.451 98 N N -0.352 118.367 118.700 0.033 0.000 2.043 98 N HA -0.274 4.466 4.740 -0.000 0.000 0.193 98 N C 1.843 177.374 175.510 0.035 0.000 1.037 98 N CA 1.854 54.924 53.050 0.034 0.000 0.851 98 N CB -0.271 38.230 38.487 0.024 0.000 1.027 98 N HN 0.331 nan 8.380 nan 0.000 0.422 99 M N 0.912 120.524 119.600 0.020 0.000 2.080 99 M HA -0.065 4.415 4.480 -0.000 0.000 0.260 99 M C 1.628 177.943 176.300 0.024 0.000 1.068 99 M CA 1.469 56.776 55.300 0.011 0.000 1.109 99 M CB -0.245 32.346 32.600 -0.016 0.000 1.342 99 M HN 0.170 nan 8.290 nan 0.000 0.405 100 I N -0.149 120.434 120.570 0.021 0.000 2.179 100 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 100 I C 1.947 178.139 176.117 0.126 0.000 1.088 100 I CA 1.025 62.354 61.300 0.047 0.000 1.357 100 I CB -0.782 37.241 38.000 0.039 0.000 1.051 100 I HN 0.330 nan 8.210 nan 0.000 0.409 101 N N 1.244 120.005 118.700 0.101 0.000 2.104 101 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 101 N C 1.889 177.476 175.510 0.129 0.000 1.024 101 N CA 1.704 54.819 53.050 0.109 0.000 0.853 101 N CB -0.749 37.785 38.487 0.079 0.000 1.008 101 N HN 0.442 nan 8.380 nan 0.000 0.424 102 G N 1.189 110.060 108.800 0.118 0.000 2.421 102 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 102 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 102 G C 1.725 176.757 174.900 0.220 0.000 1.171 102 G CA 0.371 45.553 45.100 0.136 0.000 0.775 102 G HN 0.234 nan 8.290 nan 0.000 0.543 103 L N -0.050 121.315 121.223 0.237 0.000 2.046 103 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 103 L C 2.988 180.176 176.870 0.530 0.000 1.077 103 L CA 1.322 56.397 54.840 0.392 0.000 0.747 103 L CB -0.318 41.880 42.059 0.232 0.000 0.896 103 L HN 0.180 nan 8.230 nan 0.000 0.432 104 K N 0.060 120.707 120.400 0.411 0.000 2.009 104 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 104 K C 2.255 178.974 176.600 0.198 0.000 1.049 104 K CA 1.577 58.011 56.287 0.246 0.000 0.929 104 K CB -0.365 32.233 32.500 0.164 0.000 0.714 104 K HN 0.289 nan 8.250 nan 0.000 0.440 105 A N 0.642 123.572 122.820 0.183 0.000 1.908 105 A HA -0.226 4.093 4.320 -0.000 0.000 0.218 105 A C 2.098 179.759 177.584 0.128 0.000 1.181 105 A CA 1.499 53.611 52.037 0.124 0.000 0.627 105 A CB -0.862 18.202 19.000 0.107 0.000 0.818 105 A HN 0.440 nan 8.150 nan 0.000 0.445 106 Y N -1.328 119.041 120.300 0.114 0.000 2.181 106 Y HA -0.257 4.294 4.550 0.001 0.000 0.288 106 Y C 2.212 178.104 175.900 -0.014 0.000 1.146 106 Y CA 2.099 60.227 58.100 0.046 0.000 1.164 106 Y CB -0.382 38.135 38.460 0.094 0.000 0.982 106 Y HN 0.406 nan 8.280 nan 0.000 0.515 107 Y N -0.570 119.832 120.300 0.170 0.000 2.242 107 Y HA -0.220 4.330 4.550 -0.000 0.000 0.291 107 Y C 2.323 178.205 175.900 -0.031 0.000 1.137 107 Y CA 1.430 59.630 58.100 0.166 0.000 1.181 107 Y CB -0.216 38.385 38.460 0.236 0.000 0.989 107 Y HN 0.096 nan 8.280 nan 0.000 0.527 108 I N -1.387 119.225 120.570 0.069 0.000 2.179 108 I HA -0.346 3.824 4.170 -0.000 0.000 0.242 108 I C 2.666 178.711 176.117 -0.119 0.000 1.088 108 I CA 1.601 62.892 61.300 -0.015 0.000 1.357 108 I CB -0.467 37.529 38.000 -0.006 0.000 1.051 108 I HN 0.112 nan 8.210 nan 0.000 0.409 109 S N 0.353 115.927 115.700 -0.211 0.000 2.355 109 S HA -0.102 4.368 4.470 -0.000 0.000 0.222 109 S C 2.128 176.458 174.600 -0.450 0.000 1.031 109 S CA 1.380 59.403 58.200 -0.296 0.000 0.993 109 S CB -0.157 62.854 63.200 -0.314 0.000 0.859 109 S HN 0.449 nan 8.310 nan 0.000 0.453 110 A N -0.427 121.917 122.820 -0.794 0.000 1.970 110 A HA 0.283 4.603 4.320 -0.000 0.000 0.216 110 A C 1.158 178.193 177.584 -0.914 0.000 1.170 110 A CA 0.816 52.191 52.037 -1.103 0.000 0.645 110 A CB -0.348 17.511 19.000 -1.901 0.000 0.816 110 A HN 0.614 nan 8.150 nan 0.000 0.447 111 F N -1.855 117.955 119.950 -0.233 0.000 2.781 111 F HA 0.296 4.823 4.527 -0.001 0.000 0.322 111 F C 0.629 176.360 175.800 -0.115 0.000 1.108 111 F CA -0.662 57.238 58.000 -0.167 0.000 1.179 111 F CB -0.488 38.398 39.000 -0.189 0.000 1.072 111 F HN 0.213 nan 8.300 nan 0.000 0.545 112 N N 1.617 120.317 118.700 0.000 0.000 2.721 112 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 112 N C 0.037 175.575 175.510 0.047 0.000 1.072 112 N CA 0.532 53.587 53.050 0.009 0.000 0.710 112 N CB -0.882 37.613 38.487 0.013 0.000 0.993 112 N HN 0.395 nan 8.380 nan 0.000 0.547 113 A N 0.479 123.334 122.820 0.058 0.000 2.483 113 A HA 0.202 4.522 4.320 -0.000 0.000 0.238 113 A C 0.755 178.392 177.584 0.088 0.000 1.070 113 A CA -0.002 52.069 52.037 0.056 0.000 0.770 113 A CB 0.185 19.192 19.000 0.012 0.000 1.008 113 A HN 0.527 nan 8.150 nan 0.000 0.497 114 N N 2.358 121.164 118.700 0.176 0.000 2.420 114 N HA 0.168 4.908 4.740 -0.000 0.000 0.262 114 N C -1.929 173.572 175.510 -0.015 0.000 1.144 114 N CA -1.864 51.220 53.050 0.057 0.000 0.952 114 N CB 1.147 39.636 38.487 0.003 0.000 1.081 114 N HN 0.182 nan 8.380 nan 0.000 0.480 115 P HA -0.062 nan 4.420 nan 0.000 0.217 115 P C 1.006 178.257 177.300 -0.082 0.000 1.150 115 P CA 1.338 64.406 63.100 -0.052 0.000 0.832 115 P CB 0.244 31.930 31.700 -0.023 0.000 0.787 116 T N -0.717 113.781 114.554 -0.093 0.000 2.746 116 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 116 T C 1.832 176.377 174.700 -0.258 0.000 1.039 116 T CA 1.252 63.285 62.100 -0.112 0.000 1.142 116 T CB -0.978 67.858 68.868 -0.054 0.000 0.866 116 T HN -0.092 nan 8.240 nan 0.000 0.444 117 V N 1.574 121.227 119.914 -0.435 0.000 2.358 117 V HA -0.081 4.039 4.120 -0.000 0.000 0.246 117 V C 2.483 178.386 176.094 -0.318 0.000 1.047 117 V CA 1.301 63.225 62.300 -0.626 0.000 1.035 117 V CB -0.749 30.557 31.823 -0.862 0.000 0.658 117 V HN 0.437 nan 8.190 nan 0.000 0.452 118 L N -0.175 120.915 121.223 -0.222 0.000 2.046 118 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 118 L C 2.403 179.228 176.870 -0.075 0.000 1.077 118 L CA 1.581 56.242 54.840 -0.299 0.000 0.747 118 L CB -0.797 40.946 42.059 -0.527 0.000 0.896 118 L HN 0.327 nan 8.230 nan 0.000 0.432 119 D N 0.316 120.685 120.400 -0.051 0.000 2.097 119 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 119 D C 2.243 178.567 176.300 0.040 0.000 0.989 119 D CA 1.577 55.591 54.000 0.023 0.000 0.827 119 D CB -0.079 40.729 40.800 0.014 0.000 0.966 119 D HN 0.309 nan 8.370 nan 0.000 0.456 120 A N 0.479 123.296 122.820 -0.005 0.000 1.902 120 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 120 A C 2.525 180.140 177.584 0.053 0.000 1.181 120 A CA 1.224 53.279 52.037 0.030 0.000 0.623 120 A CB -0.715 18.302 19.000 0.029 0.000 0.818 120 A HN 0.153 nan 8.150 nan 0.000 0.443 121 V N -0.251 119.698 119.914 0.058 0.000 2.358 121 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 121 V C 2.743 178.933 176.094 0.160 0.000 1.047 121 V CA 2.445 64.824 62.300 0.132 0.000 1.035 121 V CB -1.246 30.718 31.823 0.235 0.000 0.658 121 V HN 0.612 nan 8.190 nan 0.000 0.452 122 T N -0.379 114.303 114.554 0.213 0.000 2.720 122 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 122 T C 1.696 176.446 174.700 0.083 0.000 1.037 122 T CA 1.988 64.180 62.100 0.153 0.000 1.144 122 T CB -0.384 68.596 68.868 0.187 0.000 0.864 122 T HN 0.645 nan 8.240 nan 0.000 0.444 123 D N 0.569 121.018 120.400 0.081 0.000 2.117 123 D HA -0.038 4.602 4.640 -0.000 0.000 0.197 123 D C 1.935 178.265 176.300 0.049 0.000 0.987 123 D CA 0.687 54.724 54.000 0.062 0.000 0.829 123 D CB -0.281 40.556 40.800 0.062 0.000 0.961 123 D HN 0.358 nan 8.370 nan 0.000 0.460 124 I N -0.232 120.369 120.570 0.051 0.000 2.546 124 I HA -0.108 4.062 4.170 -0.000 0.000 0.255 124 I C 1.714 177.847 176.117 0.026 0.000 1.163 124 I CA 0.706 62.029 61.300 0.039 0.000 1.457 124 I CB 0.107 38.132 38.000 0.043 0.000 1.092 124 I HN 0.139 nan 8.210 nan 0.000 0.434 125 I N -0.096 120.488 120.570 0.024 0.000 2.400 125 I HA -0.180 3.989 4.170 -0.000 0.000 0.248 125 I C 2.332 178.444 176.117 -0.009 0.000 1.109 125 I CA 1.623 62.924 61.300 0.001 0.000 1.425 125 I CB -0.309 37.681 38.000 -0.016 0.000 1.094 125 I HN 0.317 nan 8.210 nan 0.000 0.425 126 T N -3.160 111.393 114.554 -0.002 0.000 2.990 126 T HA 0.332 4.682 4.350 -0.000 0.000 0.249 126 T C 1.539 176.237 174.700 -0.003 0.000 1.039 126 T CA 0.608 62.700 62.100 -0.013 0.000 1.036 126 T CB 0.944 69.803 68.868 -0.014 0.000 0.994 126 T HN 0.454 nan 8.240 nan 0.000 0.489 127 G N 0.507 109.318 108.800 0.018 0.000 2.195 127 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.224 127 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.224 127 G C 0.109 175.043 174.900 0.056 0.000 0.990 127 G CA 0.224 45.342 45.100 0.030 0.000 0.639 127 G HN 1.180 nan 8.290 nan 0.000 0.514 128 S N 0.401 116.140 115.700 0.065 0.000 2.548 128 S HA 0.732 5.202 4.470 -0.000 0.000 0.276 128 S C -1.495 173.154 174.600 0.082 0.000 1.129 128 S CA -0.509 57.747 58.200 0.092 0.000 0.931 128 S CB 2.390 65.679 63.200 0.148 0.000 1.068 128 S HN -0.038 nan 8.310 nan 0.000 0.480 129 P HA 0.003 nan 4.420 nan 0.000 0.223 129 P C 0.874 178.225 177.300 0.085 0.000 1.151 129 P CA 1.114 64.259 63.100 0.075 0.000 0.787 129 P CB -0.280 31.456 31.700 0.061 0.000 0.788 130 T N -5.826 108.781 114.554 0.088 0.000 3.085 130 T HA 0.473 4.823 4.350 -0.000 0.000 0.264 130 T C 1.331 176.092 174.700 0.102 0.000 1.019 130 T CA 0.292 62.446 62.100 0.091 0.000 0.910 130 T CB -0.248 68.665 68.868 0.077 0.000 1.059 130 T HN 0.197 nan 8.240 nan 0.000 0.542 131 G N 1.310 110.170 108.800 0.100 0.000 2.141 131 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.242 131 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.242 131 G C -0.155 174.795 174.900 0.084 0.000 0.982 131 G CA -0.089 45.055 45.100 0.073 0.000 0.662 131 G HN 0.760 nan 8.290 nan 0.000 0.527 132 Y N 0.920 121.229 120.300 0.015 0.000 2.569 132 Y HA 0.451 5.000 4.550 -0.001 0.000 0.332 132 Y C 0.071 175.975 175.900 0.007 0.000 1.120 132 Y CA -0.033 58.074 58.100 0.011 0.000 1.416 132 Y CB 0.822 39.289 38.460 0.012 0.000 1.210 132 Y HN 0.225 nan 8.280 nan 0.000 0.528 133 V N 6.714 126.204 119.914 -0.707 0.000 2.623 133 V HA 0.255 4.375 4.120 -0.000 0.000 0.304 133 V C -0.027 175.615 176.094 -0.753 0.000 1.054 133 V CA -0.929 61.008 62.300 -0.604 0.000 0.882 133 V CB 1.560 33.225 31.823 -0.264 0.000 1.002 133 V HN 0.888 nan 8.190 nan 0.000 0.424 134 S N 0.000 115.325 115.700 -0.626 0.000 2.498 134 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 134 S CA 0.000 57.999 58.200 -0.334 0.000 1.107 134 S CB 0.000 63.128 63.200 -0.120 0.000 0.593 134 S HN 0.000 nan 8.310 nan 0.000 0.517