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 1xw3_1_A DATA FIRST_RESID 28 DATA SEQUENCE GPHMSIHSGR IAAVHNVPLS VLIRPLPSVL DPAKVQSLVD TIREDPDSVP DATA SEQUENCE PIDVLWIKGA QGGDYFYSFG GCHRYAAYQQ LQRETIPAKL VQSTLSDLRV DATA SEQUENCE YLGASTPDLQ 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 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 28 G C 0.000 174.834 174.900 -0.109 0.000 0.946 28 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 29 P HA 0.348 nan 4.420 nan 0.000 0.272 29 P C -0.485 176.736 177.300 -0.132 0.000 1.254 29 P CA -0.395 62.609 63.100 -0.160 0.000 0.795 29 P CB 0.062 31.725 31.700 -0.060 0.000 1.022 30 H N 0.718 119.781 119.070 -0.012 0.000 3.001 30 H HA -0.004 4.552 4.556 -0.000 0.000 0.334 30 H C 1.131 176.450 175.328 -0.015 0.000 1.034 30 H CA 0.351 56.389 56.048 -0.017 0.000 1.420 30 H CB 0.629 30.376 29.762 -0.024 0.000 1.405 30 H HN 0.297 nan 8.280 nan 0.000 0.593 31 M N 1.035 120.697 119.600 0.104 0.000 2.476 31 M HA 0.031 4.510 4.480 -0.000 0.000 0.262 31 M C 0.546 176.869 176.300 0.039 0.000 1.111 31 M CA 0.670 56.000 55.300 0.050 0.000 1.127 31 M CB -0.036 32.583 32.600 0.032 0.000 1.376 31 M HN 0.244 nan 8.290 nan 0.000 0.465 32 S N 0.342 116.062 115.700 0.034 0.000 2.634 32 S HA 0.802 5.272 4.470 -0.000 0.000 0.296 32 S C -0.338 174.250 174.600 -0.020 0.000 1.104 32 S CA -0.871 57.332 58.200 0.005 0.000 0.920 32 S CB 2.417 65.613 63.200 -0.006 0.000 1.111 32 S HN 0.220 nan 8.310 nan 0.000 0.493 33 I N -1.288 119.276 120.570 -0.009 0.000 3.206 33 I HA 0.578 4.748 4.170 -0.000 0.000 0.313 33 I C -0.685 175.457 176.117 0.042 0.000 1.103 33 I CA -0.709 60.589 61.300 -0.005 0.000 0.985 33 I CB 1.079 39.092 38.000 0.022 0.000 1.240 33 I HN 0.655 nan 8.210 nan 0.000 0.464 34 H N 0.495 119.559 119.070 -0.010 0.000 2.476 34 H HA 0.648 5.204 4.556 -0.000 0.000 0.328 34 H C -0.952 174.375 175.328 -0.002 0.000 1.073 34 H CA -0.614 55.430 56.048 -0.007 0.000 1.229 34 H CB 1.419 31.175 29.762 -0.009 0.000 1.432 34 H HN 0.757 nan 8.280 nan 0.000 0.477 35 S N 2.965 118.730 115.700 0.110 0.000 2.513 35 S HA 0.770 5.240 4.470 -0.000 0.000 0.299 35 S C -0.347 174.241 174.600 -0.021 0.000 1.087 35 S CA -0.160 58.061 58.200 0.036 0.000 1.012 35 S CB 1.445 64.664 63.200 0.032 0.000 1.044 35 S HN 0.915 nan 8.310 nan 0.000 0.485 36 G N 2.685 111.471 108.800 -0.023 0.000 2.548 36 G HA2 0.445 4.405 3.960 -0.000 0.000 0.301 36 G HA3 0.445 4.405 3.960 -0.000 0.000 0.301 36 G C -1.347 173.541 174.900 -0.020 0.000 1.349 36 G CA -1.021 44.055 45.100 -0.040 0.000 0.792 36 G HN 0.944 nan 8.290 nan 0.000 0.481 37 R N -0.468 120.022 120.500 -0.017 0.000 2.694 37 R HA 0.375 4.715 4.340 -0.000 0.000 0.268 37 R C -0.347 175.960 176.300 0.013 0.000 1.061 37 R CA -0.275 55.821 56.100 -0.007 0.000 1.133 37 R CB 0.638 30.940 30.300 0.003 0.000 1.020 37 R HN 0.328 nan 8.270 nan 0.000 0.475 38 I N 1.692 122.272 120.570 0.017 0.000 2.441 38 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 38 I C 0.264 176.443 176.117 0.104 0.000 1.049 38 I CA -0.101 61.230 61.300 0.052 0.000 1.381 38 I CB 1.326 39.352 38.000 0.043 0.000 1.409 38 I HN 0.763 nan 8.210 nan 0.000 0.523 39 A N 5.573 128.462 122.820 0.116 0.000 2.365 39 A HA 0.953 5.273 4.320 -0.000 0.000 0.318 39 A C -0.787 176.888 177.584 0.153 0.000 1.091 39 A CA -0.493 51.637 52.037 0.155 0.000 0.763 39 A CB 1.626 20.696 19.000 0.116 0.000 1.248 39 A HN 0.811 nan 8.150 nan 0.000 0.442 40 A N 1.140 124.077 122.820 0.196 0.000 2.520 40 A HA 0.643 4.963 4.320 -0.000 0.000 0.298 40 A C -1.010 176.606 177.584 0.052 0.000 1.051 40 A CA -0.422 51.680 52.037 0.108 0.000 0.690 40 A CB 1.157 20.259 19.000 0.171 0.000 1.281 40 A HN 1.231 nan 8.150 nan 0.000 0.402 41 V N 4.074 123.924 119.914 -0.107 0.000 2.498 41 V HA 0.409 4.528 4.120 -0.000 0.000 0.279 41 V C -0.091 175.790 176.094 -0.355 0.000 1.048 41 V CA 0.042 62.265 62.300 -0.127 0.000 0.967 41 V CB 0.634 32.403 31.823 -0.089 0.000 0.988 41 V HN 0.874 nan 8.190 nan 0.000 0.473 42 H N 2.810 121.831 119.070 -0.083 0.000 2.961 42 H HA 0.370 4.926 4.556 -0.000 0.000 0.371 42 H C -0.783 174.457 175.328 -0.147 0.000 1.190 42 H CA -0.915 55.059 56.048 -0.123 0.000 1.138 42 H CB 2.060 31.707 29.762 -0.190 0.000 1.816 42 H HN 0.501 nan 8.280 nan 0.000 0.551 43 N N 1.670 120.361 118.700 -0.015 0.000 2.402 43 N HA 0.081 4.821 4.740 -0.000 0.000 0.252 43 N C -0.413 175.021 175.510 -0.127 0.000 1.118 43 N CA 0.013 53.015 53.050 -0.080 0.000 0.945 43 N CB 1.656 40.105 38.487 -0.063 0.000 1.147 43 N HN 0.184 nan 8.380 nan 0.000 0.495 44 V N 4.623 124.426 119.914 -0.186 0.000 2.483 44 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 44 V C -2.251 173.713 176.094 -0.216 0.000 1.035 44 V CA -2.416 59.724 62.300 -0.266 0.000 0.896 44 V CB 2.016 33.618 31.823 -0.368 0.000 0.986 44 V HN 0.438 nan 8.190 nan 0.000 0.447 45 P HA 0.084 nan 4.420 nan 0.000 0.264 45 P C 0.484 177.708 177.300 -0.126 0.000 1.193 45 P CA 0.078 63.090 63.100 -0.147 0.000 0.763 45 P CB 0.621 32.241 31.700 -0.133 0.000 0.810 46 L N 3.207 124.367 121.223 -0.105 0.000 2.079 46 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 46 L C 2.317 179.202 176.870 0.024 0.000 1.081 46 L CA 2.377 57.187 54.840 -0.050 0.000 0.752 46 L CB -1.396 40.557 42.059 -0.176 0.000 0.896 46 L HN 0.415 nan 8.230 nan 0.000 0.433 47 S N -2.078 113.608 115.700 -0.024 0.000 2.442 47 S HA -0.130 4.339 4.470 -0.000 0.000 0.236 47 S C 1.916 176.499 174.600 -0.029 0.000 1.007 47 S CA 1.075 59.267 58.200 -0.014 0.000 0.965 47 S CB -0.746 62.436 63.200 -0.031 0.000 0.773 47 S HN 0.221 nan 8.310 nan 0.000 0.504 48 V N 0.858 120.737 119.914 -0.058 0.000 3.306 48 V HA 0.344 4.464 4.120 -0.000 0.000 0.264 48 V C 0.574 176.648 176.094 -0.033 0.000 1.149 48 V CA 0.306 62.572 62.300 -0.057 0.000 1.143 48 V CB -0.420 31.332 31.823 -0.120 0.000 0.767 48 V HN 0.488 nan 8.190 nan 0.000 0.476 49 L N 1.042 122.237 121.223 -0.047 0.000 2.331 49 L HA 0.358 4.698 4.340 -0.000 0.000 0.278 49 L C -0.286 176.481 176.870 -0.172 0.000 1.106 49 L CA 0.036 54.825 54.840 -0.085 0.000 0.824 49 L CB 1.013 43.035 42.059 -0.061 0.000 1.142 49 L HN 0.075 nan 8.230 nan 0.000 0.443 50 I N 4.597 124.981 120.570 -0.310 0.000 2.325 50 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 50 I C 0.196 176.052 176.117 -0.435 0.000 1.019 50 I CA -0.275 60.773 61.300 -0.419 0.000 1.302 50 I CB 0.537 38.066 38.000 -0.785 0.000 1.401 50 I HN 0.502 nan 8.210 nan 0.000 0.485 51 R N 6.906 127.211 120.500 -0.326 0.000 2.494 51 R HA 0.279 4.619 4.340 -0.000 0.000 0.284 51 R C -2.043 174.144 176.300 -0.188 0.000 1.525 51 R CA -1.383 54.511 56.100 -0.345 0.000 1.460 51 R CB 0.886 30.943 30.300 -0.405 0.000 1.134 51 R HN 0.412 nan 8.270 nan 0.000 0.592 52 P HA -0.021 nan 4.420 nan 0.000 0.221 52 P C 0.205 177.551 177.300 0.078 0.000 1.150 52 P CA 0.908 64.039 63.100 0.052 0.000 0.800 52 P CB 0.457 32.291 31.700 0.223 0.000 0.787 53 L N 0.449 121.722 121.223 0.084 0.000 2.334 53 L HA 0.447 4.787 4.340 -0.000 0.000 0.272 53 L C -2.057 174.839 176.870 0.044 0.000 1.020 53 L CA -2.570 52.338 54.840 0.113 0.000 0.812 53 L CB 0.741 42.929 42.059 0.215 0.000 1.264 53 L HN -0.206 nan 8.230 nan 0.000 0.439 54 P HA 0.102 nan 4.420 nan 0.000 0.269 54 P C -0.844 176.464 177.300 0.013 0.000 1.209 54 P CA -0.242 62.869 63.100 0.018 0.000 0.776 54 P CB 0.706 32.420 31.700 0.024 0.000 0.876 55 S N 0.653 116.346 115.700 -0.013 0.000 2.508 55 S HA 0.313 4.783 4.470 -0.000 0.000 0.284 55 S C 0.043 174.624 174.600 -0.032 0.000 1.192 55 S CA -0.706 57.475 58.200 -0.031 0.000 1.070 55 S CB 0.927 64.088 63.200 -0.064 0.000 1.004 55 S HN 0.209 nan 8.310 nan 0.000 0.493 56 V N 5.151 125.049 119.914 -0.026 0.000 2.406 56 V HA 0.409 4.529 4.120 -0.000 0.000 0.272 56 V C -0.324 175.711 176.094 -0.098 0.000 1.043 56 V CA -0.243 62.050 62.300 -0.013 0.000 0.915 56 V CB 0.316 32.162 31.823 0.039 0.000 0.988 56 V HN 0.676 nan 8.190 nan 0.000 0.466 57 L N 4.153 125.328 121.223 -0.081 0.000 2.409 57 L HA 0.515 4.855 4.340 -0.000 0.000 0.272 57 L C -0.686 176.250 176.870 0.110 0.000 0.980 57 L CA -0.636 54.105 54.840 -0.166 0.000 0.826 57 L CB 2.321 44.272 42.059 -0.181 0.000 1.268 57 L HN 0.503 nan 8.230 nan 0.000 0.407 58 D N 4.726 125.362 120.400 0.392 0.000 2.339 58 D HA 0.216 4.855 4.640 -0.000 0.000 0.241 58 D C -1.838 174.574 176.300 0.187 0.000 1.183 58 D CA -1.976 52.164 54.000 0.233 0.000 0.859 58 D CB 1.939 42.849 40.800 0.184 0.000 1.067 58 D HN 0.164 nan 8.370 nan 0.000 0.484 59 P HA -0.135 nan 4.420 nan 0.000 0.216 59 P C 0.987 178.332 177.300 0.075 0.000 1.150 59 P CA 1.482 64.632 63.100 0.082 0.000 0.843 59 P CB 0.237 31.967 31.700 0.050 0.000 0.787 60 A N -0.304 122.552 122.820 0.061 0.000 1.930 60 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 60 A C 2.277 179.882 177.584 0.035 0.000 1.175 60 A CA 1.703 53.762 52.037 0.037 0.000 0.627 60 A CB -1.071 17.942 19.000 0.023 0.000 0.815 60 A HN 0.127 nan 8.150 nan 0.000 0.443 61 K N -0.204 120.223 120.400 0.045 0.000 2.057 61 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 61 K C 1.803 178.450 176.600 0.078 0.000 1.050 61 K CA 1.428 57.716 56.287 0.001 0.000 0.935 61 K CB -0.242 32.150 32.500 -0.180 0.000 0.715 61 K HN 0.228 nan 8.250 nan 0.000 0.439 62 V N 1.366 121.393 119.914 0.188 0.000 2.287 62 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 62 V C 2.505 178.638 176.094 0.065 0.000 1.053 62 V CA 2.134 64.526 62.300 0.153 0.000 1.027 62 V CB -0.612 31.288 31.823 0.129 0.000 0.646 62 V HN 0.435 nan 8.190 nan 0.000 0.447 63 Q N 0.181 120.008 119.800 0.045 0.000 2.084 63 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 63 Q C 2.471 178.472 176.000 0.002 0.000 0.978 63 Q CA 2.169 57.981 55.803 0.015 0.000 0.844 63 Q CB -0.725 28.020 28.738 0.012 0.000 0.898 63 Q HN 0.565 nan 8.270 nan 0.000 0.426 64 S N -0.859 114.845 115.700 0.006 0.000 2.365 64 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 64 S C 1.794 176.389 174.600 -0.009 0.000 1.039 64 S CA 1.404 59.601 58.200 -0.005 0.000 1.033 64 S CB -0.331 62.864 63.200 -0.008 0.000 0.887 64 S HN 0.490 nan 8.310 nan 0.000 0.447 65 L N 0.782 122.007 121.223 0.003 0.000 2.093 65 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 65 L C 2.459 179.300 176.870 -0.049 0.000 1.085 65 L CA 0.860 55.699 54.840 -0.001 0.000 0.755 65 L CB -0.486 41.601 42.059 0.046 0.000 0.904 65 L HN 0.221 nan 8.230 nan 0.000 0.435 66 V N -0.192 119.690 119.914 -0.053 0.000 2.295 66 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 66 V C 2.121 178.163 176.094 -0.088 0.000 1.049 66 V CA 1.953 64.196 62.300 -0.095 0.000 1.024 66 V CB -0.531 31.251 31.823 -0.069 0.000 0.648 66 V HN 0.458 nan 8.190 nan 0.000 0.447 67 D N -0.134 120.233 120.400 -0.054 0.000 2.097 67 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 67 D C 2.279 178.551 176.300 -0.047 0.000 0.989 67 D CA 1.954 55.927 54.000 -0.045 0.000 0.827 67 D CB -0.521 40.262 40.800 -0.029 0.000 0.966 67 D HN 0.399 nan 8.370 nan 0.000 0.456 68 T N 1.274 115.803 114.554 -0.042 0.000 2.708 68 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 68 T C 2.267 176.937 174.700 -0.051 0.000 1.037 68 T CA 0.595 62.675 62.100 -0.034 0.000 1.146 68 T CB -0.272 68.586 68.868 -0.017 0.000 0.865 68 T HN 0.139 nan 8.240 nan 0.000 0.435 69 I N 0.683 121.197 120.570 -0.094 0.000 2.208 69 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 69 I C 2.779 178.825 176.117 -0.119 0.000 1.097 69 I CA 1.406 62.616 61.300 -0.150 0.000 1.363 69 I CB -0.335 37.447 38.000 -0.363 0.000 1.051 69 I HN 0.128 nan 8.210 nan 0.000 0.413 70 R N 0.014 120.451 120.500 -0.105 0.000 2.073 70 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 70 R C 2.304 178.575 176.300 -0.049 0.000 1.134 70 R CA 1.272 57.327 56.100 -0.076 0.000 0.952 70 R CB -0.154 30.107 30.300 -0.066 0.000 0.850 70 R HN 0.269 nan 8.270 nan 0.000 0.433 71 E N -0.206 119.970 120.200 -0.040 0.000 2.201 71 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 71 E C -0.306 176.283 176.600 -0.019 0.000 0.957 71 E CA 0.713 57.097 56.400 -0.026 0.000 0.858 71 E CB 0.469 30.156 29.700 -0.022 0.000 0.816 71 E HN 0.031 nan 8.360 nan 0.000 0.475 72 D N -0.212 120.177 120.400 -0.018 0.000 2.735 72 D HA 0.130 4.770 4.640 -0.000 0.000 0.291 72 D C -2.018 174.282 176.300 -0.000 0.000 1.205 72 D CA -1.586 52.410 54.000 -0.007 0.000 0.777 72 D CB 0.997 41.795 40.800 -0.004 0.000 1.234 72 D HN -0.081 nan 8.370 nan 0.000 0.520 73 P HA -0.075 nan 4.420 nan 0.000 0.218 73 P C 0.703 178.030 177.300 0.045 0.000 1.149 73 P CA 0.736 63.851 63.100 0.024 0.000 0.817 73 P CB 0.512 32.229 31.700 0.028 0.000 0.785 74 D N 0.199 120.617 120.400 0.029 0.000 2.309 74 D HA -0.097 4.543 4.640 -0.000 0.000 0.212 74 D C 1.876 178.192 176.300 0.028 0.000 0.968 74 D CA 1.370 55.386 54.000 0.028 0.000 0.882 74 D CB -0.380 40.429 40.800 0.016 0.000 0.918 74 D HN 0.338 nan 8.370 nan 0.000 0.503 75 S N -0.413 115.302 115.700 0.026 0.000 2.562 75 S HA 0.037 4.507 4.470 -0.000 0.000 0.221 75 S C 0.894 175.517 174.600 0.037 0.000 0.975 75 S CA -0.309 57.906 58.200 0.025 0.000 0.918 75 S CB 0.123 63.333 63.200 0.017 0.000 0.772 75 S HN -0.080 nan 8.310 nan 0.000 0.531 76 V N 4.295 124.242 119.914 0.055 0.000 2.385 76 V HA 0.384 4.504 4.120 -0.000 0.000 0.269 76 V C -2.252 173.890 176.094 0.081 0.000 1.043 76 V CA -1.842 60.507 62.300 0.080 0.000 0.906 76 V CB 0.539 32.436 31.823 0.124 0.000 0.995 76 V HN 0.267 nan 8.190 nan 0.000 0.467 77 P HA 0.294 nan 4.420 nan 0.000 0.274 77 P C -2.593 174.737 177.300 0.050 0.000 1.231 77 P CA -1.438 61.693 63.100 0.052 0.000 0.790 77 P CB -0.178 31.551 31.700 0.049 0.000 0.951 78 P HA 0.076 nan 4.420 nan 0.000 0.268 78 P C -0.058 177.256 177.300 0.023 0.000 1.205 78 P CA 0.049 63.151 63.100 0.005 0.000 0.771 78 P CB 0.145 31.843 31.700 -0.002 0.000 0.858 79 I N -1.025 119.551 120.570 0.009 0.000 2.638 79 I HA 0.312 4.482 4.170 -0.000 0.000 0.286 79 I C -0.134 176.012 176.117 0.049 0.000 1.088 79 I CA -0.400 60.924 61.300 0.040 0.000 1.397 79 I CB 0.313 38.338 38.000 0.041 0.000 1.414 79 I HN 0.057 nan 8.210 nan 0.000 0.566 80 D N 5.446 125.891 120.400 0.075 0.000 2.312 80 D HA 0.420 5.060 4.640 -0.000 0.000 0.252 80 D C -0.441 175.921 176.300 0.103 0.000 1.150 80 D CA 0.011 54.069 54.000 0.097 0.000 0.870 80 D CB 2.045 42.915 40.800 0.117 0.000 1.153 80 D HN 0.320 nan 8.370 nan 0.000 0.457 81 V N 3.007 122.997 119.914 0.125 0.000 2.588 81 V HA 0.227 4.347 4.120 -0.000 0.000 0.304 81 V C -0.229 176.010 176.094 0.241 0.000 1.042 81 V CA -0.920 61.469 62.300 0.148 0.000 0.877 81 V CB 1.957 33.849 31.823 0.116 0.000 0.996 81 V HN 0.303 nan 8.190 nan 0.000 0.425 82 L N 4.597 125.979 121.223 0.264 0.000 2.315 82 L HA 0.288 4.628 4.340 -0.000 0.000 0.283 82 L C -0.514 176.608 176.870 0.422 0.000 1.089 82 L CA 0.407 55.434 54.840 0.312 0.000 0.833 82 L CB 0.249 42.475 42.059 0.279 0.000 1.170 82 L HN 0.746 nan 8.230 nan 0.000 0.442 83 W N 7.302 128.713 121.300 0.186 0.000 2.311 83 W HA 0.551 5.211 4.660 -0.000 0.000 0.317 83 W C -0.931 175.603 176.519 0.026 0.000 1.065 83 W CA -1.487 55.925 57.345 0.111 0.000 1.364 83 W CB 0.323 29.914 29.460 0.218 0.000 1.233 83 W HN 0.306 nan 8.180 nan 0.000 0.409 84 I N 6.083 126.842 120.570 0.314 0.000 2.441 84 I HA 0.224 4.394 4.170 -0.000 0.000 0.295 84 I C -0.068 176.132 176.117 0.138 0.000 0.994 84 I CA -1.150 60.235 61.300 0.141 0.000 1.144 84 I CB 1.694 39.800 38.000 0.177 0.000 1.314 84 I HN 0.078 nan 8.210 nan 0.000 0.445 85 K N 3.495 123.895 120.400 -0.001 0.000 2.213 85 K HA 0.525 4.845 4.320 -0.000 0.000 0.270 85 K C 0.107 176.765 176.600 0.097 0.000 1.002 85 K CA -0.195 56.119 56.287 0.045 0.000 0.868 85 K CB 1.574 34.023 32.500 -0.085 0.000 1.093 85 K HN 0.723 nan 8.250 nan 0.000 0.454 86 G N 1.304 110.229 108.800 0.208 0.000 2.621 86 G HA2 0.315 4.275 3.960 -0.000 0.000 0.271 86 G HA3 0.315 4.275 3.960 -0.000 0.000 0.271 86 G C 0.779 175.723 174.900 0.073 0.000 1.236 86 G CA -0.053 45.130 45.100 0.139 0.000 0.958 86 G HN 0.711 nan 8.290 nan 0.000 0.512 87 A N -1.134 121.711 122.820 0.041 0.000 2.024 87 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 87 A C 1.959 179.561 177.584 0.031 0.000 1.164 87 A CA 1.704 53.755 52.037 0.023 0.000 0.643 87 A CB -0.222 18.784 19.000 0.011 0.000 0.806 87 A HN 0.630 nan 8.150 nan 0.000 0.451 88 Q N -2.043 117.788 119.800 0.051 0.000 2.172 88 Q HA 0.360 4.700 4.340 -0.000 0.000 0.217 88 Q C 0.829 176.859 176.000 0.051 0.000 0.832 88 Q CA 0.232 56.062 55.803 0.046 0.000 1.010 88 Q CB 0.598 29.364 28.738 0.047 0.000 1.133 88 Q HN 0.819 nan 8.270 nan 0.000 0.489 89 G N 0.508 109.343 108.800 0.059 0.000 2.175 89 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 89 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 89 G C 0.435 175.373 174.900 0.063 0.000 0.982 89 G CA -0.355 44.776 45.100 0.051 0.000 0.641 89 G HN 0.517 nan 8.290 nan 0.000 0.527 90 G N 0.002 108.863 108.800 0.100 0.000 2.432 90 G HA2 0.435 4.395 3.960 -0.000 0.000 0.239 90 G HA3 0.435 4.395 3.960 -0.000 0.000 0.239 90 G C -0.307 174.551 174.900 -0.070 0.000 1.291 90 G CA 0.106 45.212 45.100 0.010 0.000 0.863 90 G HN 0.274 nan 8.290 nan 0.000 0.560 91 D N 0.521 120.747 120.400 -0.290 0.000 2.225 91 D HA 0.347 4.987 4.640 -0.000 0.000 0.248 91 D C -0.802 174.953 176.300 -0.909 0.000 1.096 91 D CA 0.603 54.398 54.000 -0.342 0.000 0.863 91 D CB 1.425 42.108 40.800 -0.195 0.000 1.156 91 D HN 0.301 nan 8.370 nan 0.000 0.450 92 Y N 0.834 120.882 120.300 -0.420 0.000 2.406 92 Y HA 0.382 4.932 4.550 -0.000 0.000 0.340 92 Y C -0.525 175.049 175.900 -0.542 0.000 0.975 92 Y CA -1.053 56.828 58.100 -0.364 0.000 1.056 92 Y CB 1.450 39.914 38.460 0.007 0.000 1.210 92 Y HN 0.166 nan 8.280 nan 0.000 0.448 93 F N 2.960 122.937 119.950 0.044 0.000 2.434 93 F HA 0.431 4.958 4.527 0.000 0.000 0.355 93 F C -0.943 174.766 175.800 -0.152 0.000 1.115 93 F CA -1.255 56.740 58.000 -0.008 0.000 1.010 93 F CB 0.546 39.460 39.000 -0.143 0.000 1.234 93 F HN 0.372 nan 8.300 nan 0.000 0.439 94 Y N 1.114 121.446 120.300 0.054 0.000 2.323 94 Y HA 0.482 5.032 4.550 -0.000 0.000 0.331 94 Y C 0.439 176.137 175.900 -0.336 0.000 1.092 94 Y CA -0.402 57.571 58.100 -0.212 0.000 1.150 94 Y CB 2.040 40.376 38.460 -0.206 0.000 1.200 94 Y HN 0.458 nan 8.280 nan 0.000 0.472 95 S N 3.631 119.052 115.700 -0.466 0.000 2.659 95 S HA 0.458 4.928 4.470 -0.000 0.000 0.312 95 S C -0.526 173.688 174.600 -0.643 0.000 1.114 95 S CA -0.508 57.450 58.200 -0.402 0.000 1.063 95 S CB 0.103 63.137 63.200 -0.276 0.000 0.996 95 S HN 0.583 nan 8.310 nan 0.000 0.478 96 F N 2.960 122.826 119.950 -0.140 0.000 2.592 96 F HA 0.421 4.947 4.527 -0.000 0.000 0.280 96 F C 1.765 177.545 175.800 -0.034 0.000 1.083 96 F CA 0.327 58.248 58.000 -0.132 0.000 1.365 96 F CB -0.332 38.477 39.000 -0.320 0.000 1.100 96 F HN 0.665 nan 8.300 nan 0.000 0.633 97 G N -1.468 107.433 108.800 0.168 0.000 2.782 97 G HA2 0.427 4.387 3.960 -0.000 0.000 0.201 97 G HA3 0.427 4.387 3.960 -0.000 0.000 0.201 97 G C 0.783 175.736 174.900 0.089 0.000 1.374 97 G CA -0.225 44.960 45.100 0.142 0.000 1.039 97 G HN 0.547 nan 8.290 nan 0.000 0.576 98 G N -2.257 106.614 108.800 0.118 0.000 2.198 98 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 98 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 98 G C 1.160 176.148 174.900 0.147 0.000 1.025 98 G CA 0.767 45.945 45.100 0.130 0.000 0.769 98 G HN 0.779 nan 8.290 nan 0.000 0.507 99 C N -1.177 118.192 119.300 0.114 0.000 2.440 99 C HA 0.066 4.526 4.460 -0.000 0.000 0.278 99 C C 2.382 177.405 174.990 0.056 0.000 1.295 99 C CA 1.714 60.756 59.018 0.039 0.000 1.738 99 C CB -1.073 26.624 27.740 -0.071 0.000 1.987 99 C HN 0.722 nan 8.230 nan 0.000 0.492 100 H N 0.454 119.596 119.070 0.120 0.000 2.326 100 H HA -0.035 4.521 4.556 -0.000 0.000 0.301 100 H C 2.472 177.882 175.328 0.137 0.000 1.081 100 H CA 1.371 57.485 56.048 0.110 0.000 1.334 100 H CB -0.172 29.637 29.762 0.080 0.000 1.385 100 H HN 0.385 nan 8.280 nan 0.000 0.504 101 R N -0.414 120.256 120.500 0.283 0.000 2.091 101 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 101 R C 1.995 178.491 176.300 0.327 0.000 1.136 101 R CA 1.677 57.949 56.100 0.287 0.000 0.959 101 R CB -0.489 29.963 30.300 0.253 0.000 0.856 101 R HN 0.382 nan 8.270 nan 0.000 0.437 102 Y N 1.082 121.458 120.300 0.126 0.000 2.145 102 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 102 Y C 2.316 178.276 175.900 0.101 0.000 1.145 102 Y CA 1.525 59.675 58.100 0.084 0.000 1.148 102 Y CB -0.290 38.177 38.460 0.012 0.000 0.981 102 Y HN 0.079 nan 8.280 nan 0.000 0.507 103 A N 0.399 123.362 122.820 0.237 0.000 1.902 103 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 103 A C 2.391 180.000 177.584 0.042 0.000 1.181 103 A CA 1.920 54.029 52.037 0.119 0.000 0.623 103 A CB -1.488 17.569 19.000 0.095 0.000 0.818 103 A HN 0.615 nan 8.150 nan 0.000 0.443 104 A N -1.462 121.401 122.820 0.072 0.000 1.877 104 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 104 A C 2.091 179.624 177.584 -0.085 0.000 1.186 104 A CA 1.536 53.570 52.037 -0.006 0.000 0.620 104 A CB -0.824 18.172 19.000 -0.008 0.000 0.822 104 A HN 0.571 nan 8.150 nan 0.000 0.443 105 Y N 0.098 120.336 120.300 -0.104 0.000 2.224 105 Y HA -0.219 4.331 4.550 -0.000 0.000 0.289 105 Y C 2.800 178.583 175.900 -0.193 0.000 1.146 105 Y CA 1.865 59.876 58.100 -0.149 0.000 1.182 105 Y CB -0.293 38.059 38.460 -0.178 0.000 0.983 105 Y HN 0.397 nan 8.280 nan 0.000 0.524 106 Q N -0.136 119.589 119.800 -0.126 0.000 2.061 106 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 106 Q C 2.157 178.110 176.000 -0.077 0.000 0.984 106 Q CA 1.737 57.450 55.803 -0.150 0.000 0.846 106 Q CB -0.248 28.384 28.738 -0.176 0.000 0.902 106 Q HN 0.608 nan 8.270 nan 0.000 0.421 107 Q N 0.046 119.809 119.800 -0.060 0.000 2.226 107 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 107 Q C 1.738 177.701 176.000 -0.062 0.000 0.975 107 Q CA 0.739 56.513 55.803 -0.049 0.000 0.866 107 Q CB 0.060 28.776 28.738 -0.037 0.000 0.915 107 Q HN 0.378 nan 8.270 nan 0.000 0.440 108 L N 0.273 121.444 121.223 -0.088 0.000 2.591 108 L HA -0.012 4.328 4.340 -0.000 0.000 0.228 108 L C 0.146 176.977 176.870 -0.065 0.000 1.133 108 L CA 0.174 54.957 54.840 -0.095 0.000 0.880 108 L CB 0.036 41.997 42.059 -0.165 0.000 1.033 108 L HN 0.241 nan 8.230 nan 0.000 0.450 109 Q N 0.142 119.910 119.800 -0.054 0.000 2.475 109 Q HA -0.182 4.158 4.340 -0.000 0.000 0.280 109 Q C -0.258 175.724 176.000 -0.030 0.000 1.234 109 Q CA 0.390 56.168 55.803 -0.042 0.000 0.873 109 Q CB -0.903 27.814 28.738 -0.035 0.000 1.256 109 Q HN 0.315 nan 8.270 nan 0.000 0.475 110 R N 0.586 121.078 120.500 -0.013 0.000 2.490 110 R HA 0.100 4.440 4.340 -0.000 0.000 0.278 110 R C 1.216 177.514 176.300 -0.003 0.000 1.069 110 R CA -0.040 56.077 56.100 0.028 0.000 1.080 110 R CB 0.901 31.300 30.300 0.165 0.000 1.030 110 R HN 0.257 nan 8.270 nan 0.000 0.491 111 E N 0.865 121.059 120.200 -0.011 0.000 2.122 111 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 111 E C 0.006 176.569 176.600 -0.062 0.000 0.977 111 E CA 0.975 57.352 56.400 -0.038 0.000 0.820 111 E CB 0.318 29.996 29.700 -0.037 0.000 0.770 111 E HN 0.697 nan 8.360 nan 0.000 0.462 112 T N -1.895 112.627 114.554 -0.053 0.000 2.930 112 T HA 0.596 4.946 4.350 -0.000 0.000 0.290 112 T C -0.312 174.279 174.700 -0.182 0.000 1.052 112 T CA -0.923 61.111 62.100 -0.110 0.000 1.017 112 T CB 1.429 70.238 68.868 -0.099 0.000 1.137 112 T HN 0.144 nan 8.240 nan 0.000 0.511 113 I N 1.215 121.596 120.570 -0.316 0.000 2.619 113 I HA 0.505 4.675 4.170 -0.000 0.000 0.292 113 I C -2.907 172.982 176.117 -0.380 0.000 1.100 113 I CA -3.153 57.770 61.300 -0.627 0.000 1.043 113 I CB 2.741 40.315 38.000 -0.710 0.000 1.239 113 I HN 0.452 nan 8.210 nan 0.000 0.420 114 P HA 0.215 nan 4.420 nan 0.000 0.266 114 P C -1.389 175.824 177.300 -0.144 0.000 1.215 114 P CA -0.008 62.989 63.100 -0.171 0.000 0.763 114 P CB 0.696 32.337 31.700 -0.098 0.000 0.806 115 A N 3.357 126.121 122.820 -0.094 0.000 2.414 115 A HA 0.503 4.823 4.320 -0.000 0.000 0.306 115 A C -0.554 177.031 177.584 0.002 0.000 1.054 115 A CA -0.836 51.170 52.037 -0.052 0.000 0.724 115 A CB 1.203 20.154 19.000 -0.081 0.000 1.267 115 A HN 0.396 nan 8.150 nan 0.000 0.418 116 K N 3.388 123.810 120.400 0.036 0.000 2.273 116 K HA 0.413 4.733 4.320 -0.000 0.000 0.287 116 K C -1.079 175.600 176.600 0.132 0.000 1.089 116 K CA -0.247 56.086 56.287 0.076 0.000 0.909 116 K CB -0.022 32.522 32.500 0.072 0.000 1.123 116 K HN 0.695 nan 8.250 nan 0.000 0.473 117 L N 5.406 126.742 121.223 0.189 0.000 2.342 117 L HA 0.191 4.531 4.340 -0.000 0.000 0.285 117 L C -0.413 176.680 176.870 0.372 0.000 1.095 117 L CA -0.769 54.246 54.840 0.291 0.000 0.843 117 L CB 0.905 43.124 42.059 0.268 0.000 1.201 117 L HN 0.283 nan 8.230 nan 0.000 0.445 118 V N 3.985 124.099 119.914 0.333 0.000 2.350 118 V HA 0.168 4.288 4.120 -0.000 0.000 0.276 118 V C 0.327 176.582 176.094 0.269 0.000 1.028 118 V CA -0.708 61.747 62.300 0.258 0.000 0.860 118 V CB 1.255 33.190 31.823 0.187 0.000 0.990 118 V HN 0.723 nan 8.190 nan 0.000 0.453 119 Q N 2.875 122.784 119.800 0.181 0.000 2.274 119 Q HA 0.341 4.681 4.340 -0.000 0.000 0.280 119 Q C -0.119 175.889 176.000 0.014 0.000 1.047 119 Q CA 0.316 56.123 55.803 0.007 0.000 0.907 119 Q CB 0.694 29.331 28.738 -0.167 0.000 1.171 119 Q HN 0.823 nan 8.270 nan 0.000 0.381 120 S N 0.623 116.325 115.700 0.002 0.000 2.651 120 S HA 0.577 5.047 4.470 -0.000 0.000 0.279 120 S C -0.485 174.110 174.600 -0.008 0.000 1.148 120 S CA -0.937 57.282 58.200 0.032 0.000 0.837 120 S CB 1.936 65.199 63.200 0.105 0.000 1.138 120 S HN 0.723 nan 8.310 nan 0.000 0.478 121 T N -1.207 113.345 114.554 -0.003 0.000 2.949 121 T HA 0.612 4.962 4.350 -0.000 0.000 0.287 121 T C 1.164 175.851 174.700 -0.023 0.000 1.034 121 T CA -0.915 61.171 62.100 -0.023 0.000 1.018 121 T CB 0.332 69.183 68.868 -0.029 0.000 1.135 121 T HN 0.359 nan 8.240 nan 0.000 0.532 122 L N 0.578 121.777 121.223 -0.039 0.000 2.079 122 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 122 L C 3.022 179.861 176.870 -0.051 0.000 1.081 122 L CA 1.317 56.122 54.840 -0.057 0.000 0.752 122 L CB -0.674 41.350 42.059 -0.058 0.000 0.896 122 L HN 0.752 nan 8.230 nan 0.000 0.433 123 S N -0.557 115.119 115.700 -0.040 0.000 2.383 123 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 123 S C 1.503 176.083 174.600 -0.035 0.000 1.026 123 S CA 1.162 59.338 58.200 -0.040 0.000 0.981 123 S CB -0.247 62.931 63.200 -0.036 0.000 0.818 123 S HN 0.449 nan 8.310 nan 0.000 0.472 124 D N 1.347 121.738 120.400 -0.014 0.000 2.104 124 D HA -0.086 4.554 4.640 -0.000 0.000 0.194 124 D C 1.906 178.238 176.300 0.054 0.000 0.994 124 D CA 0.700 54.711 54.000 0.018 0.000 0.830 124 D CB -0.461 40.371 40.800 0.054 0.000 0.959 124 D HN 0.221 nan 8.370 nan 0.000 0.452 125 L N 1.147 122.382 121.223 0.019 0.000 2.083 125 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 125 L C 2.233 179.093 176.870 -0.016 0.000 1.083 125 L CA 1.547 56.382 54.840 -0.009 0.000 0.752 125 L CB -0.377 41.572 42.059 -0.183 0.000 0.899 125 L HN -0.135 nan 8.230 nan 0.000 0.433 126 R N -1.264 119.206 120.500 -0.051 0.000 2.193 126 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 126 R C 1.991 178.234 176.300 -0.096 0.000 1.110 126 R CA 1.173 57.234 56.100 -0.066 0.000 0.988 126 R CB -0.145 30.118 30.300 -0.062 0.000 0.871 126 R HN 0.356 nan 8.270 nan 0.000 0.458 127 V N 0.238 120.074 119.914 -0.131 0.000 2.332 127 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 127 V C 1.570 177.426 176.094 -0.396 0.000 1.055 127 V CA 1.778 63.916 62.300 -0.269 0.000 1.038 127 V CB -0.540 31.065 31.823 -0.364 0.000 0.651 127 V HN 0.359 nan 8.190 nan 0.000 0.450 128 Y N -0.847 119.259 120.300 -0.324 0.000 2.269 128 Y HA 0.107 4.657 4.550 -0.000 0.000 0.294 128 Y C 2.094 177.833 175.900 -0.268 0.000 1.120 128 Y CA 0.944 58.767 58.100 -0.462 0.000 1.159 128 Y CB -0.094 37.704 38.460 -1.103 0.000 1.024 128 Y HN 0.089 nan 8.280 nan 0.000 0.532 129 L N -1.472 119.741 121.223 -0.018 0.000 2.556 129 L HA 0.288 4.628 4.340 -0.000 0.000 0.226 129 L C 1.738 178.601 176.870 -0.013 0.000 1.089 129 L CA 0.394 55.242 54.840 0.014 0.000 0.864 129 L CB -0.611 41.465 42.059 0.028 0.000 1.067 129 L HN 0.407 nan 8.230 nan 0.000 0.477 130 G N 1.370 110.146 108.800 -0.041 0.000 2.651 130 G HA2 -0.476 3.484 3.960 -0.000 0.000 0.315 130 G HA3 -0.476 3.484 3.960 -0.000 0.000 0.315 130 G C 1.033 175.915 174.900 -0.029 0.000 1.258 130 G CA 0.700 45.776 45.100 -0.041 0.000 1.002 130 G HN 0.360 nan 8.290 nan 0.000 0.551 131 A N -0.868 121.940 122.820 -0.021 0.000 2.121 131 A HA 0.305 4.625 4.320 -0.000 0.000 0.218 131 A C 2.513 180.092 177.584 -0.009 0.000 1.154 131 A CA 2.470 54.497 52.037 -0.016 0.000 0.679 131 A CB -0.412 18.581 19.000 -0.012 0.000 0.795 131 A HN 1.223 nan 8.150 nan 0.000 0.458 132 S N 0.161 115.861 115.700 -0.001 0.000 2.607 132 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 132 S C 0.644 175.247 174.600 0.004 0.000 0.969 132 S CA 0.314 58.521 58.200 0.011 0.000 0.927 132 S CB -0.331 62.889 63.200 0.033 0.000 0.772 132 S HN 0.591 nan 8.310 nan 0.000 0.533 133 T N 5.212 119.754 114.554 -0.019 0.000 2.817 133 T HA 0.181 4.531 4.350 -0.000 0.000 0.295 133 T C -2.051 172.622 174.700 -0.045 0.000 0.958 133 T CA -0.822 61.251 62.100 -0.046 0.000 1.157 133 T CB 0.472 69.302 68.868 -0.063 0.000 0.898 133 T HN 0.207 nan 8.240 nan 0.000 0.536 134 P HA 0.246 nan 4.420 nan 0.000 0.277 134 P C -0.431 176.820 177.300 -0.081 0.000 1.240 134 P CA -0.542 62.526 63.100 -0.052 0.000 0.798 134 P CB 0.718 32.390 31.700 -0.046 0.000 0.979 135 D N 1.793 122.154 120.400 -0.065 0.000 2.608 135 D HA 0.121 4.761 4.640 -0.000 0.000 0.224 135 D C 0.085 176.330 176.300 -0.090 0.000 1.123 135 D CA -0.122 53.840 54.000 -0.064 0.000 1.030 135 D CB -1.031 39.747 40.800 -0.037 0.000 1.093 135 D HN 0.228 nan 8.370 nan 0.000 0.497 136 L N 2.264 123.389 121.223 -0.164 0.000 2.540 136 L HA -0.014 4.326 4.340 -0.000 0.000 0.276 136 L C 1.190 178.007 176.870 -0.088 0.000 1.212 136 L CA 0.187 54.854 54.840 -0.289 0.000 0.893 136 L CB 0.298 42.038 42.059 -0.530 0.000 1.138 136 L HN 0.207 nan 8.230 nan 0.000 0.491 137 Q N 0.000 119.815 119.800 0.025 0.000 2.315 137 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 137 Q CA 0.000 55.874 55.803 0.118 0.000 1.022 137 Q CB 0.000 28.792 28.738 0.090 0.000 1.108 137 Q HN 0.000 nan 8.270 nan 0.000 0.481