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 1qjg_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVENPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFIVSFEYQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAGA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.216 176.300 -0.139 0.000 1.140 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.080 0.000 1.302 2 N N 4.989 123.628 118.700 -0.103 0.000 2.617 2 N HA 0.369 nan 4.740 nan 0.000 0.263 2 N C -0.741 174.715 175.510 -0.091 0.000 1.074 2 N CA -0.305 52.672 53.050 -0.122 0.000 0.841 2 N CB 2.006 40.423 38.487 -0.117 0.000 1.221 2 N HN 0.264 8.604 8.380 -0.067 0.000 0.529 3 T N 0.166 114.680 114.554 -0.067 0.000 2.849 3 T HA 0.473 nan 4.350 nan 0.000 0.284 3 T C -0.313 174.352 174.700 -0.059 0.000 1.004 3 T CA -2.507 59.565 62.100 -0.046 0.000 1.021 3 T CB 0.070 68.921 68.868 -0.027 0.000 1.013 3 T HN 0.084 8.283 8.240 -0.068 0.000 0.527 4 P HA -0.228 nan 4.420 nan 0.000 0.216 4 P C 1.424 178.680 177.300 -0.074 0.000 1.150 4 P CA 2.762 65.824 63.100 -0.064 0.000 0.837 4 P CB -0.193 31.486 31.700 -0.034 0.000 0.786 5 E N -4.049 116.123 120.200 -0.046 0.000 2.204 5 E HA -0.272 nan 4.350 nan 0.000 0.194 5 E C 2.190 178.759 176.600 -0.051 0.000 0.989 5 E CA 3.019 59.392 56.400 -0.044 0.000 0.824 5 E CB -1.391 28.295 29.700 -0.023 0.000 0.756 5 E HN 0.694 9.025 8.360 -0.032 0.010 0.477 6 H N 2.442 121.434 119.070 -0.129 0.000 2.363 6 H HA -0.114 nan 4.556 nan 0.000 0.301 6 H C 2.075 177.286 175.328 -0.195 0.000 1.074 6 H CA 3.304 59.270 56.048 -0.137 0.000 1.354 6 H CB 0.268 29.943 29.762 -0.145 0.000 1.397 6 H HN -0.655 7.544 8.280 0.036 0.102 0.516 7 M N -1.571 117.783 119.600 -0.410 0.000 2.213 7 M HA -0.398 nan 4.480 nan 0.000 0.263 7 M C 2.387 178.523 176.300 -0.274 0.000 1.062 7 M CA 4.256 59.191 55.300 -0.607 0.000 1.105 7 M CB -0.027 32.156 32.600 -0.695 0.000 1.385 7 M HN -0.313 7.839 8.290 -0.230 0.000 0.417 8 T N 1.294 115.726 114.554 -0.203 0.000 2.857 8 T HA -0.210 nan 4.350 nan 0.000 0.266 8 T C 1.358 175.957 174.700 -0.169 0.000 1.048 8 T CA 4.602 66.608 62.100 -0.156 0.000 1.139 8 T CB -0.614 68.189 68.868 -0.109 0.000 0.874 8 T HN -0.208 7.825 8.240 -0.188 0.094 0.455 9 A N 1.137 123.852 122.820 -0.176 0.000 1.940 9 A HA -0.200 nan 4.320 nan 0.000 0.219 9 A C 1.816 179.309 177.584 -0.152 0.000 1.176 9 A CA 3.190 55.137 52.037 -0.150 0.000 0.631 9 A CB -0.884 18.033 19.000 -0.137 0.000 0.814 9 A HN -0.254 7.708 8.150 -0.187 0.076 0.446 10 V N -1.394 118.399 119.914 -0.202 0.000 2.427 10 V HA -0.367 nan 4.120 nan 0.000 0.248 10 V C 1.987 178.076 176.094 -0.009 0.000 1.051 10 V CA 4.460 66.710 62.300 -0.084 0.000 1.048 10 V CB -0.665 31.167 31.823 0.015 0.000 0.666 10 V HN -0.191 7.804 8.190 -0.311 0.009 0.456 11 V N -0.078 119.768 119.914 -0.113 0.000 2.427 11 V HA -0.500 nan 4.120 nan 0.000 0.248 11 V C 1.901 177.831 176.094 -0.273 0.000 1.051 11 V CA 4.387 66.478 62.300 -0.349 0.000 1.048 11 V CB -0.827 30.563 31.823 -0.721 0.000 0.666 11 V HN -0.495 7.525 8.190 -0.129 0.092 0.456 12 Q N -1.092 118.589 119.800 -0.198 0.000 2.079 12 Q HA -0.368 nan 4.340 nan 0.000 0.200 12 Q C 2.268 178.223 176.000 -0.076 0.000 0.974 12 Q CA 3.490 59.209 55.803 -0.141 0.000 0.840 12 Q CB -0.272 28.399 28.738 -0.111 0.000 0.898 12 Q HN -0.036 8.121 8.270 -0.188 0.000 0.430 13 R N 0.272 120.746 120.500 -0.043 0.000 2.091 13 R HA -0.331 nan 4.340 nan 0.000 0.238 13 R C 1.981 178.297 176.300 0.025 0.000 1.136 13 R CA 2.706 58.800 56.100 -0.010 0.000 0.959 13 R CB -0.538 29.761 30.300 -0.001 0.000 0.856 13 R HN -0.183 8.053 8.270 -0.057 0.000 0.437 14 Y N -0.632 119.621 120.300 -0.079 0.000 2.070 14 Y HA -0.456 nan 4.550 nan 0.000 0.280 14 Y C 2.028 177.894 175.900 -0.056 0.000 1.148 14 Y CA 3.765 61.841 58.100 -0.041 0.000 1.125 14 Y CB -0.092 38.386 38.460 0.029 0.000 0.975 14 Y HN -0.211 8.156 8.280 0.146 0.001 0.492 15 V N -1.702 118.129 119.914 -0.138 0.000 2.332 15 V HA -0.596 nan 4.120 nan 0.000 0.248 15 V C 1.944 177.956 176.094 -0.136 0.000 1.055 15 V CA 4.233 66.420 62.300 -0.188 0.000 1.038 15 V CB -1.373 30.367 31.823 -0.138 0.000 0.651 15 V HN -0.172 7.997 8.190 -0.034 0.000 0.450 16 A N -1.791 120.972 122.820 -0.095 0.000 1.930 16 A HA -0.297 nan 4.320 nan 0.000 0.217 16 A C 1.792 179.333 177.584 -0.072 0.000 1.175 16 A CA 3.281 55.279 52.037 -0.065 0.000 0.627 16 A CB -0.808 18.165 19.000 -0.045 0.000 0.815 16 A HN 0.128 8.219 8.150 -0.084 0.008 0.443 17 A N -0.857 121.906 122.820 -0.095 0.000 1.930 17 A HA -0.202 nan 4.320 nan 0.000 0.217 17 A C 1.947 179.458 177.584 -0.121 0.000 1.175 17 A CA 2.826 54.808 52.037 -0.092 0.000 0.627 17 A CB -0.672 18.279 19.000 -0.082 0.000 0.815 17 A HN 0.051 8.052 8.150 -0.101 0.088 0.443 18 L N -1.308 119.798 121.223 -0.196 0.000 1.994 18 L HA -0.383 nan 4.340 nan 0.000 0.208 18 L C 3.014 179.843 176.870 -0.068 0.000 1.071 18 L CA 2.820 57.564 54.840 -0.159 0.000 0.745 18 L CB -1.180 40.751 42.059 -0.214 0.000 0.892 18 L HN 0.076 8.145 8.230 -0.268 0.000 0.431 19 N N -0.171 118.496 118.700 -0.054 0.000 2.149 19 N HA -0.267 nan 4.740 nan 0.000 0.188 19 N C 1.596 177.097 175.510 -0.015 0.000 1.019 19 N CA 2.765 55.804 53.050 -0.017 0.000 0.857 19 N CB -0.311 38.169 38.487 -0.011 0.000 0.997 19 N HN -0.158 8.175 8.380 -0.078 0.000 0.426 20 A N -3.103 119.701 122.820 -0.027 0.000 2.067 20 A HA 0.052 nan 4.320 nan 0.000 0.217 20 A C 0.820 178.393 177.584 -0.018 0.000 1.156 20 A CA 0.375 52.400 52.037 -0.020 0.000 0.683 20 A CB 0.275 19.261 19.000 -0.023 0.000 0.808 20 A HN -0.334 7.698 8.150 -0.042 0.093 0.455 21 G N -0.769 108.016 108.800 -0.025 0.000 2.176 21 G HA2 -0.324 nan 3.960 nan 0.000 0.252 21 G HA3 -0.324 nan 3.960 nan 0.000 0.252 21 G C -0.793 174.096 174.900 -0.018 0.000 1.024 21 G CA 0.019 45.108 45.100 -0.019 0.000 0.755 21 G HN -0.396 7.711 8.290 -0.036 0.161 0.507 22 D N 0.483 120.867 120.400 -0.027 0.000 2.483 22 D HA 0.157 nan 4.640 nan 0.000 0.220 22 D C 0.187 176.473 176.300 -0.023 0.000 1.173 22 D CA -1.726 52.262 54.000 -0.021 0.000 0.964 22 D CB -0.193 40.593 40.800 -0.022 0.000 1.046 22 D HN -0.268 8.062 8.370 -0.039 0.017 0.517 23 L N 4.813 126.030 121.223 -0.009 0.000 2.042 23 L HA -0.244 nan 4.340 nan 0.000 0.210 23 L C 0.705 177.578 176.870 0.006 0.000 1.076 23 L CA 2.905 57.746 54.840 0.002 0.000 0.749 23 L CB 0.213 42.283 42.059 0.019 0.000 0.893 23 L HN -0.338 7.889 8.230 -0.005 0.000 0.432 24 D N -2.691 117.715 120.400 0.011 0.000 2.277 24 D HA -0.126 nan 4.640 nan 0.000 0.208 24 D C 2.446 178.760 176.300 0.023 0.000 0.962 24 D CA 3.005 57.017 54.000 0.020 0.000 0.865 24 D CB -0.485 40.326 40.800 0.018 0.000 0.939 24 D HN -0.139 8.235 8.370 0.007 0.000 0.510 25 G N -0.292 108.514 108.800 0.010 0.000 2.421 25 G HA2 -0.151 nan 3.960 nan 0.000 0.217 25 G HA3 -0.151 nan 3.960 nan 0.000 0.217 25 G C 0.367 175.284 174.900 0.029 0.000 1.143 25 G CA 1.418 46.526 45.100 0.014 0.000 0.784 25 G HN -0.458 7.940 8.290 0.001 -0.108 0.541 26 I N 0.366 120.941 120.570 0.008 0.000 2.162 26 I HA -0.311 nan 4.170 nan 0.000 0.238 26 I C 1.964 178.177 176.117 0.161 0.000 1.076 26 I CA 3.463 64.781 61.300 0.030 0.000 1.353 26 I CB 0.320 38.198 38.000 -0.203 0.000 1.063 26 I HN -0.758 7.424 8.210 -0.019 0.016 0.408 27 V N -0.821 119.153 119.914 0.100 0.000 2.568 27 V HA -0.400 nan 4.120 nan 0.000 0.253 27 V C 2.130 178.335 176.094 0.185 0.000 1.072 27 V CA 3.778 66.172 62.300 0.157 0.000 1.084 27 V CB -1.621 30.247 31.823 0.075 0.000 0.676 27 V HN -0.459 7.749 8.190 0.030 0.000 0.469 28 A N -0.770 122.119 122.820 0.115 0.000 2.172 28 A HA -0.190 nan 4.320 nan 0.000 0.216 28 A C 1.240 178.864 177.584 0.066 0.000 1.154 28 A CA 2.726 54.811 52.037 0.080 0.000 0.701 28 A CB -0.833 18.197 19.000 0.050 0.000 0.789 28 A HN -0.321 7.857 8.150 0.089 0.026 0.465 29 L N -4.545 116.718 121.223 0.065 0.000 2.446 29 L HA -0.012 nan 4.340 nan 0.000 0.219 29 L C -0.580 176.126 176.870 -0.274 0.000 1.116 29 L CA 0.524 55.302 54.840 -0.104 0.000 0.844 29 L CB 0.162 42.111 42.059 -0.184 0.000 0.970 29 L HN 0.151 8.282 8.230 0.143 0.185 0.457 30 F N -1.586 118.302 119.950 -0.104 0.000 2.399 30 F HA 0.105 nan 4.527 nan 0.000 0.328 30 F C -0.245 175.506 175.800 -0.081 0.000 1.084 30 F CA -0.886 57.033 58.000 -0.134 0.000 1.053 30 F CB 1.309 40.241 39.000 -0.114 0.000 1.209 30 F HN -0.758 7.571 8.300 0.315 0.160 0.502 31 A N 2.534 125.413 122.820 0.098 0.000 2.313 31 A HA 0.101 nan 4.320 nan 0.000 0.261 31 A C 0.692 178.316 177.584 0.067 0.000 1.090 31 A CA -1.131 50.937 52.037 0.051 0.000 0.807 31 A CB 1.405 20.413 19.000 0.012 0.000 1.055 31 A HN 0.360 8.553 8.150 0.072 0.000 0.492 32 D N 0.205 120.629 120.400 0.040 0.000 2.144 32 D HA -0.348 nan 4.640 nan 0.000 0.199 32 D C 0.071 176.382 176.300 0.018 0.000 0.984 32 D CA 4.035 58.052 54.000 0.030 0.000 0.834 32 D CB 0.126 40.938 40.800 0.020 0.000 0.955 32 D HN 0.618 9.007 8.370 0.032 0.000 0.465 33 D N -5.238 115.170 120.400 0.014 0.000 2.463 33 D HA 0.095 nan 4.640 nan 0.000 0.224 33 D C -0.882 175.418 176.300 0.001 0.000 1.174 33 D CA -1.985 52.017 54.000 0.003 0.000 0.829 33 D CB -1.227 39.574 40.800 0.001 0.000 0.993 33 D HN -0.275 8.089 8.370 0.016 0.015 0.497 34 A N 0.022 122.853 122.820 0.018 0.000 2.425 34 A HA 0.187 nan 4.320 nan 0.000 0.242 34 A C -0.832 176.743 177.584 -0.015 0.000 1.077 34 A CA 0.500 52.555 52.037 0.030 0.000 0.781 34 A CB 0.764 19.858 19.000 0.157 0.000 1.020 34 A HN -0.570 7.422 8.150 0.032 0.177 0.494 35 T N -2.245 112.295 114.554 -0.023 0.000 2.885 35 T HA 0.710 nan 4.350 nan 0.000 0.285 35 T C -1.392 173.258 174.700 -0.083 0.000 1.019 35 T CA -1.999 60.063 62.100 -0.064 0.000 1.010 35 T CB 1.873 70.711 68.868 -0.051 0.000 1.022 35 T HN 0.081 8.213 8.240 -0.009 0.102 0.466 36 V N 1.617 121.436 119.914 -0.157 0.000 2.638 36 V HA 0.549 nan 4.120 nan 0.000 0.306 36 V C -2.243 173.704 176.094 -0.245 0.000 1.052 36 V CA -0.680 61.489 62.300 -0.219 0.000 0.885 36 V CB 3.121 34.694 31.823 -0.417 0.000 0.999 36 V HN 0.694 8.783 8.190 -0.169 0.000 0.424 37 E N 8.293 128.392 120.200 -0.168 0.000 2.402 37 E HA 0.357 nan 4.350 nan 0.000 0.244 37 E C -2.747 173.790 176.600 -0.105 0.000 0.945 37 E CA -1.460 54.857 56.400 -0.139 0.000 0.774 37 E CB 2.274 31.936 29.700 -0.063 0.000 1.296 37 E HN 0.379 8.681 8.360 -0.096 0.000 0.414 38 N N 6.420 125.012 118.700 -0.181 0.000 2.558 38 N HA 0.312 nan 4.740 nan 0.000 0.285 38 N C -2.817 172.730 175.510 0.062 0.000 1.112 38 N CA -3.262 49.786 53.050 -0.004 0.000 0.857 38 N CB 2.020 40.479 38.487 -0.047 0.000 1.376 38 N HN 0.260 8.464 8.380 -0.292 0.000 0.526 39 P HA 0.249 nan 4.420 nan 0.000 0.281 39 P C -0.847 176.367 177.300 -0.143 0.000 1.281 39 P CA -1.208 61.806 63.100 -0.142 0.000 0.811 39 P CB 1.471 32.739 31.700 -0.721 0.000 1.154 40 V N -0.326 119.501 119.914 -0.145 0.000 2.617 40 V HA -0.426 nan 4.120 nan 0.000 0.304 40 V C 0.996 177.022 176.094 -0.113 0.000 1.040 40 V CA 2.158 64.401 62.300 -0.095 0.000 1.149 40 V CB -1.114 30.669 31.823 -0.067 0.000 0.914 40 V HN -0.208 7.877 8.190 -0.174 0.000 0.487 41 G N 6.723 115.475 108.800 -0.079 0.000 2.148 41 G HA2 -0.269 nan 3.960 nan 0.000 0.203 41 G HA3 -0.269 nan 3.960 nan 0.000 0.203 41 G C -0.712 174.147 174.900 -0.070 0.000 0.993 41 G CA -0.133 44.923 45.100 -0.073 0.000 0.661 41 G HN 0.700 9.324 8.290 -0.064 -0.373 0.518 42 S N 0.529 116.185 115.700 -0.073 0.000 2.621 42 S HA 0.180 nan 4.470 nan 0.000 0.302 42 S C -1.138 173.424 174.600 -0.063 0.000 1.093 42 S CA -1.221 56.940 58.200 -0.065 0.000 1.017 42 S CB 2.304 65.463 63.200 -0.068 0.000 1.077 42 S HN -0.654 7.571 8.310 -0.077 0.038 0.517 43 E N 2.241 122.409 120.200 -0.053 0.000 2.417 43 E HA -0.003 nan 4.350 nan 0.000 0.261 43 E C -1.979 174.576 176.600 -0.076 0.000 1.000 43 E CA -1.342 55.026 56.400 -0.053 0.000 0.919 43 E CB -0.084 29.592 29.700 -0.040 0.000 0.955 43 E HN 0.130 8.463 8.360 -0.045 0.000 0.455 44 P HA 0.067 nan 4.420 nan 0.000 0.276 44 P C -1.331 175.905 177.300 -0.107 0.000 1.230 44 P CA -0.156 62.882 63.100 -0.104 0.000 0.776 44 P CB 0.436 32.091 31.700 -0.075 0.000 0.888 45 R N 4.272 124.679 120.500 -0.155 0.000 2.265 45 R HA 0.282 nan 4.340 nan 0.000 0.314 45 R C -0.745 175.488 176.300 -0.111 0.000 1.053 45 R CA -1.984 54.038 56.100 -0.130 0.000 0.931 45 R CB 0.187 30.382 30.300 -0.176 0.000 1.024 45 R HN 0.650 8.791 8.270 -0.215 0.000 0.457 46 S N 1.215 116.872 115.700 -0.072 0.000 2.472 46 S HA 0.454 nan 4.470 nan 0.000 0.303 46 S C -0.928 173.645 174.600 -0.045 0.000 1.099 46 S CA -1.168 56.998 58.200 -0.057 0.000 1.077 46 S CB 1.488 64.664 63.200 -0.039 0.000 1.031 46 S HN 0.248 8.523 8.310 -0.058 0.000 0.487 47 G N 7.731 116.505 108.800 -0.042 0.000 2.733 47 G HA2 -0.358 nan 3.960 nan 0.000 0.686 47 G HA3 -0.358 nan 3.960 nan 0.000 0.686 47 G C 0.244 175.126 174.900 -0.031 0.000 1.373 47 G CA -0.109 44.975 45.100 -0.026 0.000 0.838 47 G HN 0.516 8.779 8.290 -0.045 0.000 0.588 48 T N 2.686 117.233 114.554 -0.011 0.000 2.649 48 T HA -0.517 nan 4.350 nan 0.000 0.268 48 T C 1.713 176.414 174.700 0.002 0.000 1.036 48 T CA 5.409 67.507 62.100 -0.002 0.000 1.157 48 T CB -0.288 68.590 68.868 0.016 0.000 0.861 48 T HN 0.135 8.375 8.240 -0.001 0.000 0.445 49 A N 0.517 123.339 122.820 0.004 0.000 1.877 49 A HA -0.267 nan 4.320 nan 0.000 0.216 49 A C 1.573 179.164 177.584 0.013 0.000 1.186 49 A CA 2.980 55.023 52.037 0.010 0.000 0.620 49 A CB -0.825 18.179 19.000 0.006 0.000 0.822 49 A HN 0.188 8.339 8.150 0.001 0.000 0.443 50 A N -1.335 121.485 122.820 0.000 0.000 1.930 50 A HA -0.226 nan 4.320 nan 0.000 0.217 50 A C 2.321 179.917 177.584 0.020 0.000 1.175 50 A CA 2.670 54.709 52.037 0.004 0.000 0.627 50 A CB -0.853 18.134 19.000 -0.022 0.000 0.815 50 A HN -0.466 7.679 8.150 -0.009 0.000 0.443 51 I N -1.188 119.373 120.570 -0.015 0.000 2.179 51 I HA -0.602 nan 4.170 nan 0.000 0.242 51 I C 1.652 177.855 176.117 0.143 0.000 1.088 51 I CA 4.200 65.493 61.300 -0.013 0.000 1.357 51 I CB -0.320 37.566 38.000 -0.190 0.000 1.051 51 I HN 0.286 8.476 8.210 -0.035 0.000 0.409 52 R N -0.228 120.327 120.500 0.091 0.000 2.073 52 R HA -0.429 nan 4.340 nan 0.000 0.234 52 R C 2.019 178.378 176.300 0.098 0.000 1.134 52 R CA 4.165 60.332 56.100 0.111 0.000 0.952 52 R CB -0.024 30.312 30.300 0.060 0.000 0.850 52 R HN 0.267 8.457 8.270 0.043 0.105 0.433 53 E N -0.872 119.368 120.200 0.066 0.000 2.106 53 E HA -0.315 nan 4.350 nan 0.000 0.192 53 E C 2.057 178.660 176.600 0.005 0.000 0.984 53 E CA 2.570 58.989 56.400 0.032 0.000 0.806 53 E CB -1.178 28.537 29.700 0.026 0.000 0.750 53 E HN -0.250 8.146 8.360 0.059 0.000 0.458 54 F N 2.677 122.575 119.950 -0.088 0.000 2.069 54 F HA -0.434 nan 4.527 nan 0.000 0.298 54 F C 1.743 177.405 175.800 -0.231 0.000 1.113 54 F CA 3.713 61.600 58.000 -0.188 0.000 1.214 54 F CB 0.187 39.012 39.000 -0.291 0.000 0.978 54 F HN -0.352 8.048 8.300 0.167 0.000 0.474 55 Y N -2.378 117.786 120.300 -0.227 0.000 2.293 55 Y HA -0.458 nan 4.550 nan 0.000 0.291 55 Y C 1.964 177.736 175.900 -0.213 0.000 1.137 55 Y CA 3.736 61.681 58.100 -0.260 0.000 1.202 55 Y CB -0.847 37.599 38.460 -0.023 0.000 0.990 55 Y HN -0.270 8.061 8.280 0.085 0.000 0.537 56 A N -0.599 122.209 122.820 -0.021 0.000 1.902 56 A HA -0.368 nan 4.320 nan 0.000 0.217 56 A C 1.091 178.617 177.584 -0.097 0.000 1.181 56 A CA 3.016 55.034 52.037 -0.033 0.000 0.623 56 A CB -0.917 18.075 19.000 -0.014 0.000 0.818 56 A HN 0.036 8.096 8.150 0.010 0.096 0.443 57 N N -3.238 115.361 118.700 -0.168 0.000 2.331 57 N HA -0.144 nan 4.740 nan 0.000 0.180 57 N C 2.763 178.124 175.510 -0.248 0.000 1.019 57 N CA 2.305 55.244 53.050 -0.185 0.000 0.881 57 N CB 0.260 38.636 38.487 -0.185 0.000 0.972 57 N HN -0.280 7.988 8.380 -0.188 0.000 0.435 58 S N 2.397 117.876 115.700 -0.369 0.000 2.406 58 S HA -0.168 nan 4.470 nan 0.000 0.228 58 S C 1.066 175.541 174.600 -0.209 0.000 1.020 58 S CA 3.568 61.551 58.200 -0.362 0.000 0.965 58 S CB 0.155 63.050 63.200 -0.508 0.000 0.798 58 S HN -0.433 7.480 8.310 -0.452 0.126 0.488 59 L N -1.033 120.113 121.223 -0.128 0.000 2.610 59 L HA -0.138 nan 4.340 nan 0.000 0.232 59 L C 0.752 177.581 176.870 -0.068 0.000 1.149 59 L CA 1.135 55.933 54.840 -0.070 0.000 0.872 59 L CB -0.589 41.456 42.059 -0.023 0.000 0.992 59 L HN -0.006 8.148 8.230 -0.127 0.000 0.447 60 K N -0.608 119.739 120.400 -0.089 0.000 2.160 60 K HA -0.224 nan 4.320 nan 0.000 0.206 60 K C -0.062 176.513 176.600 -0.041 0.000 1.047 60 K CA 2.056 58.307 56.287 -0.059 0.000 0.930 60 K CB 0.419 32.880 32.500 -0.065 0.000 0.720 60 K HN -0.545 7.438 8.250 -0.122 0.193 0.450 61 L N -1.710 119.473 121.223 -0.068 0.000 2.341 61 L HA 0.362 nan 4.340 nan 0.000 0.278 61 L C -2.313 174.545 176.870 -0.020 0.000 1.005 61 L CA -3.041 51.781 54.840 -0.029 0.000 0.818 61 L CB -0.322 41.705 42.059 -0.054 0.000 1.259 61 L HN -0.760 7.367 8.230 -0.115 0.034 0.418 62 P HA -0.004 nan 4.420 nan 0.000 0.266 62 P C -1.422 175.919 177.300 0.068 0.000 1.215 62 P CA 0.022 63.141 63.100 0.032 0.000 0.763 62 P CB 0.185 31.908 31.700 0.037 0.000 0.806 63 L N 2.004 123.259 121.223 0.053 0.000 2.375 63 L HA 0.469 nan 4.340 nan 0.000 0.268 63 L C -0.615 176.311 176.870 0.093 0.000 1.058 63 L CA -0.998 53.901 54.840 0.098 0.000 0.803 63 L CB 1.480 43.580 42.059 0.068 0.000 1.212 63 L HN -0.149 8.096 8.230 0.026 0.000 0.451 64 A N 1.738 124.632 122.820 0.123 0.000 2.466 64 A HA 0.571 nan 4.320 nan 0.000 0.291 64 A C -2.457 175.199 177.584 0.119 0.000 1.234 64 A CA -0.734 51.360 52.037 0.094 0.000 0.752 64 A CB 1.786 20.834 19.000 0.081 0.000 1.153 64 A HN 0.319 8.572 8.150 0.171 0.000 0.458 65 V N 1.330 121.313 119.914 0.115 0.000 2.628 65 V HA 0.799 nan 4.120 nan 0.000 0.306 65 V C -1.697 174.487 176.094 0.151 0.000 1.045 65 V CA -2.238 60.169 62.300 0.177 0.000 0.905 65 V CB 2.324 34.285 31.823 0.230 0.000 0.997 65 V HN 0.734 9.429 8.190 0.082 -0.455 0.436 66 E N 5.448 125.771 120.200 0.205 0.000 2.292 66 E HA 0.354 nan 4.350 nan 0.000 0.272 66 E C -1.506 175.233 176.600 0.230 0.000 0.881 66 E CA -1.721 54.775 56.400 0.160 0.000 0.754 66 E CB 4.432 34.200 29.700 0.114 0.000 1.201 66 E HN 0.172 8.695 8.360 0.271 0.000 0.425 67 L N 2.582 123.902 121.223 0.161 0.000 2.367 67 L HA 0.195 nan 4.340 nan 0.000 0.275 67 L C 0.590 177.553 176.870 0.154 0.000 1.129 67 L CA 0.726 55.678 54.840 0.187 0.000 0.839 67 L CB 0.319 42.418 42.059 0.067 0.000 1.133 67 L HN 0.337 8.624 8.230 0.095 0.000 0.453 68 T N 0.646 115.308 114.554 0.181 0.000 3.023 68 T HA 0.153 nan 4.350 nan 0.000 0.253 68 T C 0.313 175.069 174.700 0.095 0.000 1.038 68 T CA -0.058 62.113 62.100 0.118 0.000 0.962 68 T CB 0.675 69.607 68.868 0.106 0.000 1.018 68 T HN 0.685 8.969 8.240 0.250 0.106 0.521 69 Q N -0.318 119.549 119.800 0.111 0.000 2.648 69 Q HA 0.243 nan 4.340 nan 0.000 0.300 69 Q C -1.612 174.438 176.000 0.083 0.000 0.954 69 Q CA -1.054 54.801 55.803 0.086 0.000 0.757 69 Q CB 3.575 32.366 28.738 0.089 0.000 1.482 69 Q HN -0.384 7.973 8.270 0.146 0.000 0.437 70 E N -0.241 119.996 120.200 0.061 0.000 2.418 70 E HA -0.067 nan 4.350 nan 0.000 0.261 70 E C -1.237 175.404 176.600 0.068 0.000 1.070 70 E CA -0.381 56.047 56.400 0.046 0.000 0.931 70 E CB 0.497 30.217 29.700 0.033 0.000 0.954 70 E HN 0.021 8.413 8.360 0.054 0.000 0.439 71 V N 1.275 121.215 119.914 0.043 0.000 2.546 71 V HA 0.195 nan 4.120 nan 0.000 0.284 71 V C 0.224 176.358 176.094 0.067 0.000 1.050 71 V CA 0.000 62.339 62.300 0.064 0.000 0.981 71 V CB 0.281 32.090 31.823 -0.022 0.000 0.990 71 V HN 0.152 8.350 8.190 0.014 0.000 0.474 72 R N 6.410 126.973 120.500 0.105 0.000 2.229 72 R HA 0.335 nan 4.340 nan 0.000 0.328 72 R C -1.948 174.410 176.300 0.096 0.000 1.009 72 R CA -1.727 54.425 56.100 0.087 0.000 0.864 72 R CB 1.322 31.679 30.300 0.094 0.000 1.085 72 R HN 0.512 8.873 8.270 0.152 0.000 0.453 73 A N 2.073 124.929 122.820 0.060 0.000 2.408 73 A HA 0.732 nan 4.320 nan 0.000 0.295 73 A C -2.052 175.553 177.584 0.035 0.000 1.040 73 A CA -0.418 51.648 52.037 0.048 0.000 0.707 73 A CB 2.228 21.223 19.000 -0.008 0.000 1.235 73 A HN -0.021 8.155 8.150 0.043 0.000 0.418 74 V N 2.676 122.622 119.914 0.054 0.000 3.098 74 V HA 0.294 nan 4.120 nan 0.000 0.294 74 V C -1.471 174.659 176.094 0.059 0.000 1.351 74 V CA -0.201 62.125 62.300 0.043 0.000 0.999 74 V CB 3.072 34.924 31.823 0.048 0.000 1.104 74 V HN 0.634 8.876 8.190 0.086 0.000 0.438 75 A N 8.850 131.695 122.820 0.040 0.000 2.261 75 A HA -0.244 nan 4.320 nan 0.000 0.282 75 A C -0.563 177.068 177.584 0.077 0.000 1.403 75 A CA 1.778 53.844 52.037 0.049 0.000 0.753 75 A CB -1.472 17.560 19.000 0.053 0.000 1.125 75 A HN 0.706 8.871 8.150 0.024 0.000 0.358 76 N N -7.574 111.165 118.700 0.064 0.000 2.741 76 N HA -0.499 nan 4.740 nan 0.000 0.251 76 N C -1.533 174.139 175.510 0.270 0.000 1.112 76 N CA 1.608 54.738 53.050 0.134 0.000 0.750 76 N CB -1.087 37.481 38.487 0.136 0.000 1.119 76 N HN 0.513 8.904 8.380 0.018 0.000 0.561 77 E N -3.037 117.304 120.200 0.235 0.000 2.383 77 E HA 0.740 nan 4.350 nan 0.000 0.275 77 E C -2.874 173.911 176.600 0.308 0.000 0.918 77 E CA -0.942 55.649 56.400 0.319 0.000 0.764 77 E CB 5.027 34.917 29.700 0.317 0.000 1.252 77 E HN -0.224 8.079 8.360 0.146 0.145 0.449 78 A N 0.569 123.626 122.820 0.394 0.000 2.549 78 A HA 1.006 nan 4.320 nan 0.000 0.297 78 A C -2.773 175.029 177.584 0.363 0.000 1.061 78 A CA -0.951 51.288 52.037 0.336 0.000 0.690 78 A CB 4.095 23.298 19.000 0.339 0.000 1.287 78 A HN 0.359 8.747 8.150 0.395 0.000 0.402 79 A N 0.474 123.471 122.820 0.295 0.000 2.449 79 A HA 1.188 nan 4.320 nan 0.000 0.302 79 A C -2.854 174.886 177.584 0.260 0.000 1.048 79 A CA -1.280 50.886 52.037 0.215 0.000 0.708 79 A CB 2.735 21.828 19.000 0.154 0.000 1.274 79 A HN 0.665 8.964 8.150 0.248 0.000 0.410 80 F N -2.172 117.805 119.950 0.045 0.000 2.645 80 F HA 0.597 nan 4.527 nan 0.000 0.310 80 F C -2.861 173.071 175.800 0.220 0.000 1.102 80 F CA -2.217 55.824 58.000 0.069 0.000 0.952 80 F CB 3.016 41.994 39.000 -0.037 0.000 1.326 80 F HN 0.289 8.377 8.300 -0.352 0.000 0.456 81 A N -0.964 122.097 122.820 0.400 0.000 2.304 81 A HA 0.910 nan 4.320 nan 0.000 0.323 81 A C -2.008 175.886 177.584 0.515 0.000 1.195 81 A CA -1.355 50.882 52.037 0.334 0.000 0.826 81 A CB 1.315 20.422 19.000 0.178 0.000 1.184 81 A HN 0.477 8.859 8.150 0.386 0.000 0.496 82 F N -0.839 119.202 119.950 0.152 0.000 2.789 82 F HA 0.924 nan 4.527 nan 0.000 0.319 82 F C -2.102 173.765 175.800 0.112 0.000 1.168 82 F CA -2.028 56.071 58.000 0.165 0.000 0.934 82 F CB 3.469 42.630 39.000 0.269 0.000 1.375 82 F HN -0.077 8.254 8.300 0.053 0.000 0.480 83 I N -5.951 114.674 120.570 0.091 0.000 2.647 83 I HA 0.605 nan 4.170 nan 0.000 0.295 83 I C -2.022 174.152 176.117 0.095 0.000 1.078 83 I CA -1.544 59.742 61.300 -0.024 0.000 1.048 83 I CB 3.523 41.546 38.000 0.037 0.000 1.239 83 I HN 0.223 8.627 8.210 0.324 0.000 0.421 84 V N 4.277 124.217 119.914 0.043 0.000 2.409 84 V HA 0.539 nan 4.120 nan 0.000 0.290 84 V C -1.077 175.122 176.094 0.176 0.000 1.017 84 V CA -1.352 61.047 62.300 0.165 0.000 0.841 84 V CB 1.026 32.954 31.823 0.175 0.000 1.003 84 V HN 0.817 8.981 8.190 -0.044 0.000 0.426 85 S N 8.021 123.821 115.700 0.166 0.000 2.593 85 S HA 0.996 nan 4.470 nan 0.000 0.297 85 S C -1.846 172.886 174.600 0.220 0.000 1.112 85 S CA -1.218 57.011 58.200 0.049 0.000 1.043 85 S CB 2.038 65.246 63.200 0.014 0.000 1.054 85 S HN 0.656 9.066 8.310 0.167 0.000 0.516 86 F N -2.198 117.771 119.950 0.031 0.000 2.704 86 F HA 0.313 nan 4.527 nan 0.000 0.312 86 F C -2.867 172.968 175.800 0.058 0.000 1.108 86 F CA -0.549 57.476 58.000 0.041 0.000 1.005 86 F CB 2.197 41.221 39.000 0.041 0.000 1.277 86 F HN 0.577 8.588 8.300 -0.482 0.000 0.445 87 E N 1.804 122.114 120.200 0.183 0.000 2.242 87 E HA 0.219 nan 4.350 nan 0.000 0.275 87 E C -1.765 174.987 176.600 0.254 0.000 1.002 87 E CA -1.645 54.824 56.400 0.115 0.000 0.841 87 E CB 2.740 32.475 29.700 0.058 0.000 1.109 87 E HN 0.457 8.946 8.360 0.215 0.000 0.394 88 Y N 6.087 126.444 120.300 0.094 0.000 2.681 88 Y HA 0.105 nan 4.550 nan 0.000 0.347 88 Y C -1.431 174.502 175.900 0.056 0.000 1.029 88 Y CA -0.617 57.550 58.100 0.111 0.000 1.279 88 Y CB 1.517 40.071 38.460 0.158 0.000 1.096 88 Y HN 0.701 8.954 8.280 0.185 0.138 0.580 89 Q N 7.098 126.709 119.800 -0.315 0.000 2.448 89 Q HA -0.463 nan 4.340 nan 0.000 0.357 89 Q C -0.056 175.894 176.000 -0.083 0.000 1.443 89 Q CA 0.889 56.545 55.803 -0.245 0.000 0.996 89 Q CB -2.856 25.650 28.738 -0.385 0.000 1.180 89 Q HN 0.436 8.657 8.270 -0.246 -0.099 0.338 90 G N -3.719 105.056 108.800 -0.041 0.000 2.328 90 G HA2 -0.568 nan 3.960 nan 0.000 0.256 90 G HA3 -0.568 nan 3.960 nan 0.000 0.256 90 G C -0.802 174.105 174.900 0.012 0.000 1.014 90 G CA 0.554 45.648 45.100 -0.011 0.000 0.620 90 G HN -0.032 8.655 8.290 -0.046 -0.425 0.530 91 R N 2.318 122.844 120.500 0.044 0.000 2.230 91 R HA 0.214 nan 4.340 nan 0.000 0.337 91 R C -0.919 175.395 176.300 0.024 0.000 1.063 91 R CA -2.074 54.061 56.100 0.059 0.000 0.935 91 R CB 0.085 30.459 30.300 0.124 0.000 1.121 91 R HN -0.573 7.499 8.270 0.051 0.229 0.486 92 K N 5.739 126.121 120.400 -0.030 0.000 2.339 92 K HA 0.344 nan 4.320 nan 0.000 0.286 92 K C -0.234 176.254 176.600 -0.187 0.000 1.050 92 K CA -0.045 56.185 56.287 -0.096 0.000 0.956 92 K CB -0.171 32.289 32.500 -0.066 0.000 0.990 92 K HN 0.199 8.438 8.250 -0.019 0.000 0.475 93 T N 6.642 120.942 114.554 -0.422 0.000 2.876 93 T HA 0.362 nan 4.350 nan 0.000 0.289 93 T C -1.885 172.467 174.700 -0.580 0.000 1.014 93 T CA -0.689 61.085 62.100 -0.544 0.000 0.986 93 T CB 2.800 71.217 68.868 -0.751 0.000 1.021 93 T HN 0.600 8.410 8.240 -0.535 0.109 0.458 94 V N 5.368 125.113 119.914 -0.282 0.000 2.482 94 V HA 0.655 nan 4.120 nan 0.000 0.295 94 V C -1.725 174.327 176.094 -0.069 0.000 1.026 94 V CA -0.598 61.622 62.300 -0.134 0.000 0.856 94 V CB 2.545 34.361 31.823 -0.013 0.000 1.001 94 V HN 0.617 8.584 8.190 -0.193 0.107 0.424 95 V N 6.826 126.696 119.914 -0.073 0.000 2.435 95 V HA 0.676 nan 4.120 nan 0.000 0.290 95 V C -1.656 174.336 176.094 -0.170 0.000 1.030 95 V CA -2.253 59.964 62.300 -0.139 0.000 0.881 95 V CB 2.437 34.133 31.823 -0.211 0.000 0.983 95 V HN 0.994 9.049 8.190 -0.042 0.109 0.445 96 A N 6.992 129.728 122.820 -0.139 0.000 2.644 96 A HA 0.660 nan 4.320 nan 0.000 0.343 96 A C -3.026 174.431 177.584 -0.212 0.000 1.324 96 A CA -3.102 48.849 52.037 -0.143 0.000 0.846 96 A CB -0.388 18.658 19.000 0.076 0.000 1.128 96 A HN 0.206 8.278 8.150 -0.130 0.000 0.484 97 P HA 0.539 nan 4.420 nan 0.000 0.286 97 P C -2.044 175.101 177.300 -0.259 0.000 1.292 97 P CA -1.967 60.947 63.100 -0.311 0.000 0.842 97 P CB 1.611 33.080 31.700 -0.385 0.000 1.207 98 I N -1.488 119.070 120.570 -0.019 0.000 2.447 98 I HA 0.281 nan 4.170 nan 0.000 0.287 98 I C -1.786 174.340 176.117 0.014 0.000 1.023 98 I CA -0.759 60.551 61.300 0.017 0.000 1.083 98 I CB 3.070 41.080 38.000 0.017 0.000 1.245 98 I HN -0.167 8.079 8.210 0.060 0.000 0.434 99 D N 8.647 128.920 120.400 -0.211 0.000 2.217 99 D HA 0.634 nan 4.640 nan 0.000 0.248 99 D C -2.102 174.039 176.300 -0.265 0.000 1.008 99 D CA -1.149 52.668 54.000 -0.306 0.000 0.914 99 D CB 2.328 42.656 40.800 -0.786 0.000 1.182 99 D HN 0.132 8.237 8.370 -0.441 0.000 0.451 100 H N 1.700 120.724 119.070 -0.076 0.000 2.727 100 H HA 0.529 nan 4.556 nan 0.000 0.330 100 H C -1.730 173.772 175.328 0.290 0.000 0.986 100 H CA -1.681 54.401 56.048 0.057 0.000 1.251 100 H CB 2.631 32.432 29.762 0.065 0.000 1.493 100 H HN 0.294 8.676 8.280 0.169 0.000 0.515 101 F N 5.788 125.586 119.950 -0.254 0.000 2.450 101 F HA 0.639 nan 4.527 nan 0.000 0.332 101 F C -1.815 173.698 175.800 -0.479 0.000 1.093 101 F CA -2.784 54.984 58.000 -0.386 0.000 1.003 101 F CB 2.472 41.265 39.000 -0.345 0.000 1.151 101 F HN 0.654 9.068 8.300 0.189 0.000 0.474 102 R N 1.488 121.777 120.500 -0.352 0.000 2.480 102 R HA 0.620 nan 4.340 nan 0.000 0.306 102 R C -1.646 174.496 176.300 -0.264 0.000 0.958 102 R CA -1.512 54.479 56.100 -0.181 0.000 0.861 102 R CB 3.036 33.247 30.300 -0.149 0.000 1.171 102 R HN 0.531 8.546 8.270 -0.425 0.000 0.445 103 F N 6.121 126.048 119.950 -0.039 0.000 2.411 103 F HA 0.542 nan 4.527 nan 0.000 0.324 103 F C -0.333 175.454 175.800 -0.021 0.000 1.086 103 F CA -1.218 56.762 58.000 -0.033 0.000 1.028 103 F CB 2.047 41.061 39.000 0.024 0.000 1.284 103 F HN 0.466 9.034 8.300 0.448 0.000 0.501 104 N N -0.555 118.244 118.700 0.164 0.000 2.525 104 N HA 0.338 nan 4.740 nan 0.000 0.288 104 N C 0.852 176.414 175.510 0.087 0.000 1.242 104 N CA -1.212 51.890 53.050 0.087 0.000 0.905 104 N CB 2.312 40.820 38.487 0.035 0.000 1.258 104 N HN 0.310 8.801 8.380 0.184 0.000 0.551 105 G N -1.553 107.273 108.800 0.044 0.000 2.469 105 G HA2 -0.330 nan 3.960 nan 0.000 0.220 105 G HA3 -0.330 nan 3.960 nan 0.000 0.220 105 G C 0.241 175.140 174.900 -0.002 0.000 1.136 105 G CA 1.387 46.498 45.100 0.017 0.000 0.759 105 G HN 0.457 8.768 8.290 0.036 0.000 0.562 106 A N -0.116 122.710 122.820 0.010 0.000 2.172 106 A HA -0.051 nan 4.320 nan 0.000 0.216 106 A C 0.521 178.104 177.584 -0.002 0.000 1.154 106 A CA 0.308 52.343 52.037 -0.002 0.000 0.701 106 A CB -0.245 18.762 19.000 0.011 0.000 0.789 106 A HN -0.060 8.089 8.150 0.021 0.014 0.465 107 G N -4.492 104.345 108.800 0.062 0.000 2.141 107 G HA2 -0.309 nan 3.960 nan 0.000 0.231 107 G HA3 -0.309 nan 3.960 nan 0.000 0.231 107 G C -1.183 173.959 174.900 0.404 0.000 0.984 107 G CA -0.172 45.041 45.100 0.189 0.000 0.660 107 G HN -0.047 8.095 8.290 0.079 0.196 0.525 108 K N -0.978 119.536 120.400 0.190 0.000 2.123 108 K HA 0.606 nan 4.320 nan 0.000 0.259 108 K C -0.875 175.626 176.600 -0.165 0.000 0.960 108 K CA -1.937 54.367 56.287 0.028 0.000 0.872 108 K CB 1.564 34.060 32.500 -0.007 0.000 1.079 108 K HN -0.620 7.665 8.250 0.131 0.043 0.440 109 V N 2.116 121.717 119.914 -0.521 0.000 2.479 109 V HA 0.218 nan 4.120 nan 0.000 0.281 109 V C 0.714 176.540 176.094 -0.447 0.000 1.031 109 V CA 1.422 63.192 62.300 -0.882 0.000 1.038 109 V CB -1.016 29.869 31.823 -1.563 0.000 0.981 109 V HN 0.024 7.894 8.190 -0.534 0.000 0.478 110 V N 2.201 121.926 119.914 -0.315 0.000 3.471 110 V HA 0.379 nan 4.120 nan 0.000 0.258 110 V C -0.343 175.693 176.094 -0.097 0.000 1.192 110 V CA 0.425 62.648 62.300 -0.128 0.000 1.116 110 V CB 0.739 32.518 31.823 -0.074 0.000 0.792 110 V HN 0.943 8.806 8.190 -0.375 0.102 0.459 111 S N -1.027 114.568 115.700 -0.175 0.000 2.546 111 S HA 0.639 nan 4.470 nan 0.000 0.272 111 S C -2.719 171.791 174.600 -0.150 0.000 1.140 111 S CA -0.338 57.795 58.200 -0.112 0.000 0.920 111 S CB 2.215 65.364 63.200 -0.086 0.000 1.083 111 S HN -0.599 7.527 8.310 -0.306 0.000 0.476 112 M N 5.303 124.888 119.600 -0.025 0.000 2.326 112 M HA 0.620 nan 4.480 nan 0.000 0.292 112 M C -2.607 173.760 176.300 0.111 0.000 1.081 112 M CA -0.530 54.818 55.300 0.080 0.000 0.919 112 M CB 4.258 36.966 32.600 0.181 0.000 1.634 112 M HN 0.626 8.914 8.290 -0.004 0.000 0.451 113 R N 4.015 124.619 120.500 0.175 0.000 2.514 113 R HA 0.630 nan 4.340 nan 0.000 0.296 113 R C -2.169 174.247 176.300 0.194 0.000 1.012 113 R CA -1.201 54.986 56.100 0.145 0.000 0.897 113 R CB 3.339 33.725 30.300 0.142 0.000 1.184 113 R HN 0.520 8.931 8.270 0.235 0.000 0.440 114 A N 5.167 128.114 122.820 0.212 0.000 2.256 114 A HA 0.637 nan 4.320 nan 0.000 0.317 114 A C -2.231 175.531 177.584 0.297 0.000 1.318 114 A CA -1.577 50.650 52.037 0.318 0.000 0.894 114 A CB 1.161 20.441 19.000 0.467 0.000 1.165 114 A HN 0.867 9.116 8.150 0.164 0.000 0.525 115 L N 5.530 126.891 121.223 0.230 0.000 2.259 115 L HA 0.567 nan 4.340 nan 0.000 0.288 115 L C -2.258 174.740 176.870 0.213 0.000 1.051 115 L CA -0.717 54.198 54.840 0.125 0.000 0.824 115 L CB 0.701 42.794 42.059 0.056 0.000 1.206 115 L HN 0.319 8.670 8.230 0.201 0.000 0.429 116 F N 1.527 121.465 119.950 -0.020 0.000 2.678 116 F HA 0.667 nan 4.527 nan 0.000 0.308 116 F C -1.900 173.879 175.800 -0.035 0.000 1.118 116 F CA -2.041 55.934 58.000 -0.042 0.000 0.959 116 F CB 2.746 41.711 39.000 -0.059 0.000 1.305 116 F HN -0.500 7.606 8.300 -0.323 0.000 0.443 117 G N -0.916 107.877 108.800 -0.011 0.000 2.921 117 G HA2 0.357 nan 3.960 nan 0.000 0.291 117 G HA3 0.357 nan 3.960 nan 0.000 0.291 117 G C -0.623 174.274 174.900 -0.005 0.000 1.370 117 G CA -0.243 44.801 45.100 -0.093 0.000 0.847 117 G HN -0.018 8.635 8.290 0.106 -0.300 0.532 118 E N -0.337 119.844 120.200 -0.030 0.000 2.160 118 E HA -0.360 nan 4.350 nan 0.000 0.195 118 E C 2.303 178.876 176.600 -0.044 0.000 0.991 118 E CA 3.171 59.557 56.400 -0.023 0.000 0.810 118 E CB 0.022 29.708 29.700 -0.023 0.000 0.742 118 E HN 0.189 8.519 8.360 -0.051 0.000 0.466 119 K N -2.062 118.318 120.400 -0.033 0.000 2.439 119 K HA -0.204 nan 4.320 nan 0.000 0.197 119 K C 0.534 177.086 176.600 -0.081 0.000 1.041 119 K CA 1.683 57.956 56.287 -0.024 0.000 0.970 119 K CB -0.329 32.179 32.500 0.013 0.000 0.773 119 K HN 0.125 8.337 8.250 -0.024 0.024 0.479 120 N N -2.713 115.901 118.700 -0.144 0.000 2.254 120 N HA 0.050 nan 4.740 nan 0.000 0.190 120 N C -0.829 174.280 175.510 -0.668 0.000 1.107 120 N CA 0.198 53.084 53.050 -0.274 0.000 0.869 120 N CB 1.292 39.775 38.487 -0.007 0.000 0.983 120 N HN -0.342 7.822 8.380 -0.069 0.175 0.487 121 I N 0.735 121.023 120.570 -0.470 0.000 2.301 121 I HA -0.031 nan 4.170 nan 0.000 0.292 121 I C -0.529 175.311 176.117 -0.461 0.000 1.046 121 I CA 0.398 61.489 61.300 -0.348 0.000 1.282 121 I CB -0.367 37.579 38.000 -0.089 0.000 1.409 121 I HN -0.741 7.137 8.210 -0.288 0.158 0.484 122 H N 8.460 127.509 119.070 -0.035 0.000 2.771 122 H HA 0.359 nan 4.556 nan 0.000 0.344 122 H C -1.344 173.938 175.328 -0.076 0.000 1.260 122 H CA -2.224 53.797 56.048 -0.044 0.000 1.276 122 H CB 3.033 32.769 29.762 -0.043 0.000 1.881 122 H HN 0.819 8.940 8.280 -0.265 0.000 0.615 123 A N -1.091 121.770 122.820 0.067 0.000 0.792 123 A HA -0.043 nan 4.320 nan 0.000 0.180 123 A C -0.603 176.979 177.584 -0.003 0.000 0.960 123 A CA 0.262 52.289 52.037 -0.016 0.000 0.619 123 A CB -0.290 18.690 19.000 -0.033 0.000 0.391 123 A HN 0.365 8.580 8.150 0.108 0.000 0.355 124 G N 0.379 109.178 108.800 -0.001 0.000 2.374 124 G HA2 -0.052 nan 3.960 nan 0.000 0.067 124 G HA3 -0.052 nan 3.960 nan 0.000 0.067 124 G C -1.971 172.930 174.900 0.002 0.000 1.023 124 G CA 0.720 45.818 45.100 -0.002 0.000 1.131 124 G HN -0.084 8.208 8.290 0.002 0.000 0.436 125 A N 0.000 122.820 122.820 0.000 0.000 2.254 125 A HA 0.000 nan 4.320 nan 0.000 0.244 125 A CA 0.000 52.040 52.037 0.004 0.000 0.836 125 A CB 0.000 19.002 19.000 0.003 0.000 0.831 125 A HN 0.000 8.148 8.150 -0.003 0.000 0.486