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 1x2i_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALTLAERQRL IVEGLPHVSA TLARRLLKHF GSVERVFTAS VAELMKVEGI DATA SEQUENCE GEKIAKEIRR VITAPYIE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.003 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 3 L N 2.385 123.606 121.223 -0.003 0.000 2.397 3 L HA 0.454 4.794 4.340 0.000 0.000 0.271 3 L C 1.465 178.332 176.870 -0.005 0.000 1.148 3 L CA -0.159 54.679 54.840 -0.003 0.000 0.825 3 L CB 1.183 43.240 42.059 -0.004 0.000 1.117 3 L HN 0.943 nan 8.230 nan 0.000 0.456 4 T N -0.765 113.787 114.554 -0.004 0.000 2.788 4 T HA 0.143 4.493 4.350 0.000 0.000 0.287 4 T C 0.949 175.644 174.700 -0.008 0.000 1.007 4 T CA -0.740 61.357 62.100 -0.005 0.000 1.005 4 T CB 1.094 69.960 68.868 -0.003 0.000 1.012 4 T HN 0.485 nan 8.240 nan 0.000 0.530 5 L N 1.499 122.716 121.223 -0.010 0.000 2.012 5 L HA 0.057 4.398 4.340 0.000 0.000 0.210 5 L C 2.747 179.609 176.870 -0.013 0.000 1.073 5 L CA 2.508 57.340 54.840 -0.014 0.000 0.748 5 L CB -1.592 40.459 42.059 -0.014 0.000 0.891 5 L HN 0.918 nan 8.230 nan 0.000 0.431 6 A N -0.808 122.007 122.820 -0.008 0.000 1.902 6 A HA -0.220 4.100 4.320 0.000 0.000 0.217 6 A C 2.139 179.722 177.584 -0.002 0.000 1.181 6 A CA 1.798 53.832 52.037 -0.004 0.000 0.623 6 A CB -0.663 18.337 19.000 -0.000 0.000 0.818 6 A HN 0.656 nan 8.150 nan 0.000 0.443 7 E N -0.851 119.348 120.200 -0.002 0.000 2.077 7 E HA -0.202 4.148 4.350 0.000 0.000 0.193 7 E C 2.306 178.905 176.600 -0.001 0.000 0.989 7 E CA 1.162 57.563 56.400 0.001 0.000 0.800 7 E CB -0.174 29.526 29.700 0.001 0.000 0.746 7 E HN 0.603 nan 8.360 nan 0.000 0.452 8 R N 1.019 121.515 120.500 -0.008 0.000 2.075 8 R HA -0.156 4.184 4.340 0.000 0.000 0.232 8 R C 2.256 178.544 176.300 -0.020 0.000 1.126 8 R CA 1.392 57.484 56.100 -0.013 0.000 0.963 8 R CB 0.068 30.357 30.300 -0.019 0.000 0.858 8 R HN 0.187 nan 8.270 nan 0.000 0.435 9 Q N -0.299 119.486 119.800 -0.025 0.000 2.096 9 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 9 Q C 2.234 178.226 176.000 -0.013 0.000 0.982 9 Q CA 1.669 57.450 55.803 -0.037 0.000 0.850 9 Q CB -0.056 28.663 28.738 -0.032 0.000 0.901 9 Q HN 0.318 nan 8.270 nan 0.000 0.422 10 R N 0.169 120.672 120.500 0.005 0.000 2.081 10 R HA -0.143 4.198 4.340 0.000 0.000 0.235 10 R C 2.381 178.699 176.300 0.030 0.000 1.131 10 R CA 1.068 57.182 56.100 0.024 0.000 0.960 10 R CB -0.507 29.806 30.300 0.023 0.000 0.856 10 R HN 0.194 nan 8.270 nan 0.000 0.436 11 L N 1.411 122.646 121.223 0.020 0.000 2.013 11 L HA -0.185 4.156 4.340 0.000 0.000 0.212 11 L C 2.020 178.913 176.870 0.039 0.000 1.073 11 L CA 1.723 56.578 54.840 0.024 0.000 0.753 11 L CB -0.355 41.712 42.059 0.013 0.000 0.890 11 L HN 0.125 nan 8.230 nan 0.000 0.432 12 I N -1.553 119.036 120.570 0.032 0.000 2.179 12 I HA -0.283 3.887 4.170 0.000 0.000 0.242 12 I C 2.293 178.506 176.117 0.159 0.000 1.088 12 I CA 1.363 62.701 61.300 0.063 0.000 1.357 12 I CB -0.367 37.617 38.000 -0.027 0.000 1.051 12 I HN 0.094 nan 8.210 nan 0.000 0.409 13 V N 0.429 120.422 119.914 0.132 0.000 2.515 13 V HA -0.235 3.885 4.120 0.000 0.000 0.250 13 V C 2.167 178.347 176.094 0.143 0.000 1.058 13 V CA 1.625 64.053 62.300 0.214 0.000 1.064 13 V CB -0.674 31.245 31.823 0.160 0.000 0.675 13 V HN 0.425 nan 8.190 nan 0.000 0.461 14 E N 0.366 120.621 120.200 0.091 0.000 2.409 14 E HA -0.109 4.241 4.350 0.000 0.000 0.198 14 E C 2.188 178.815 176.600 0.046 0.000 1.024 14 E CA 0.783 57.219 56.400 0.060 0.000 0.861 14 E CB -0.243 29.483 29.700 0.044 0.000 0.788 14 E HN 0.669 nan 8.360 nan 0.000 0.521 15 G N 0.695 109.533 108.800 0.063 0.000 2.598 15 G HA2 -0.057 3.903 3.960 0.000 0.000 0.215 15 G HA3 -0.057 3.903 3.960 0.000 0.000 0.215 15 G C 0.695 175.595 174.900 -0.000 0.000 1.131 15 G CA -0.091 45.031 45.100 0.037 0.000 0.785 15 G HN 0.038 nan 8.290 nan 0.000 0.539 16 L N 1.781 123.005 121.223 0.002 0.000 2.452 16 L HA 0.243 4.583 4.340 0.000 0.000 0.267 16 L C -1.603 175.218 176.870 -0.082 0.000 1.188 16 L CA -1.820 52.986 54.840 -0.057 0.000 0.821 16 L CB 0.776 42.807 42.059 -0.045 0.000 1.102 16 L HN -0.013 nan 8.230 nan 0.000 0.470 17 P HA -0.027 nan 4.420 nan 0.000 0.271 17 P C -0.543 176.602 177.300 -0.258 0.000 1.216 17 P CA 0.231 63.141 63.100 -0.317 0.000 0.771 17 P CB 0.470 31.948 31.700 -0.369 0.000 0.864 18 H N -1.409 117.661 119.070 0.000 0.000 2.958 18 H HA -0.108 4.448 4.556 0.000 0.000 0.274 18 H C -0.395 174.939 175.328 0.010 0.000 1.184 18 H CA 0.350 56.400 56.048 0.004 0.000 1.143 18 H CB -2.395 27.367 29.762 0.000 0.000 1.297 18 H HN 0.208 nan 8.280 nan 0.000 0.356 19 V N 2.138 122.093 119.914 0.068 0.000 2.334 19 V HA 0.291 4.411 4.120 0.000 0.000 0.281 19 V C 0.880 177.005 176.094 0.051 0.000 1.016 19 V CA 0.070 62.408 62.300 0.064 0.000 0.832 19 V CB 1.707 33.563 31.823 0.056 0.000 0.999 19 V HN 0.513 nan 8.190 nan 0.000 0.439 20 S N 4.652 120.384 115.700 0.053 0.000 2.661 20 S HA 0.597 5.067 4.470 0.000 0.000 0.265 20 S C 1.512 176.137 174.600 0.043 0.000 1.225 20 S CA 0.109 58.335 58.200 0.043 0.000 0.986 20 S CB 1.550 64.774 63.200 0.040 0.000 1.008 20 S HN 0.903 nan 8.310 nan 0.000 0.565 21 A N 0.623 123.464 122.820 0.036 0.000 1.972 21 A HA 0.012 4.332 4.320 0.000 0.000 0.219 21 A C 2.194 179.800 177.584 0.037 0.000 1.169 21 A CA 2.019 54.077 52.037 0.035 0.000 0.635 21 A CB -1.891 17.125 19.000 0.027 0.000 0.810 21 A HN 0.874 nan 8.150 nan 0.000 0.446 22 T N -0.031 114.543 114.554 0.034 0.000 2.708 22 T HA -0.120 4.230 4.350 0.000 0.000 0.266 22 T C 1.788 176.512 174.700 0.041 0.000 1.037 22 T CA 1.517 63.637 62.100 0.033 0.000 1.146 22 T CB -0.310 68.574 68.868 0.028 0.000 0.865 22 T HN 0.271 nan 8.240 nan 0.000 0.435 23 L N 1.222 122.473 121.223 0.046 0.000 2.156 23 L HA 0.257 4.597 4.340 0.000 0.000 0.208 23 L C 2.555 179.469 176.870 0.074 0.000 1.095 23 L CA 1.272 56.145 54.840 0.056 0.000 0.770 23 L CB -1.086 41.008 42.059 0.058 0.000 0.914 23 L HN 0.222 nan 8.230 nan 0.000 0.439 24 A N -0.451 122.412 122.820 0.072 0.000 1.902 24 A HA -0.212 4.108 4.320 0.000 0.000 0.217 24 A C 2.432 180.068 177.584 0.086 0.000 1.181 24 A CA 1.669 53.758 52.037 0.086 0.000 0.623 24 A CB -0.478 18.566 19.000 0.072 0.000 0.818 24 A HN 0.449 nan 8.150 nan 0.000 0.443 25 R N -1.009 119.530 120.500 0.065 0.000 2.081 25 R HA -0.078 4.262 4.340 0.000 0.000 0.235 25 R C 2.412 178.754 176.300 0.071 0.000 1.131 25 R CA 1.196 57.331 56.100 0.059 0.000 0.960 25 R CB -0.282 30.044 30.300 0.042 0.000 0.856 25 R HN 0.355 nan 8.270 nan 0.000 0.436 26 R N 0.862 121.403 120.500 0.069 0.000 2.083 26 R HA -0.105 4.235 4.340 0.000 0.000 0.237 26 R C 2.361 178.728 176.300 0.112 0.000 1.137 26 R CA 1.205 57.346 56.100 0.069 0.000 0.951 26 R CB -0.829 29.499 30.300 0.046 0.000 0.851 26 R HN 0.278 nan 8.270 nan 0.000 0.434 27 L N 0.505 121.820 121.223 0.154 0.000 2.017 27 L HA -0.167 4.173 4.340 0.000 0.000 0.208 27 L C 2.531 179.601 176.870 0.333 0.000 1.073 27 L CA 1.158 56.170 54.840 0.287 0.000 0.745 27 L CB -0.449 41.776 42.059 0.276 0.000 0.894 27 L HN 0.109 nan 8.230 nan 0.000 0.432 28 L N -0.611 120.736 121.223 0.207 0.000 2.093 28 L HA -0.208 4.132 4.340 0.000 0.000 0.208 28 L C 2.583 179.529 176.870 0.126 0.000 1.085 28 L CA 1.300 56.238 54.840 0.162 0.000 0.755 28 L CB -0.380 41.734 42.059 0.093 0.000 0.904 28 L HN 0.190 nan 8.230 nan 0.000 0.435 29 K N -1.171 119.288 120.400 0.098 0.000 2.097 29 K HA -0.209 4.111 4.320 0.000 0.000 0.205 29 K C 2.059 178.676 176.600 0.028 0.000 1.050 29 K CA 1.325 57.644 56.287 0.054 0.000 0.938 29 K CB -0.178 32.348 32.500 0.043 0.000 0.718 29 K HN 0.303 nan 8.250 nan 0.000 0.442 30 H N -0.413 118.616 119.070 -0.068 0.000 2.307 30 H HA -0.044 4.512 4.556 0.000 0.000 0.303 30 H C 1.429 176.570 175.328 -0.312 0.000 1.073 30 H CA 1.730 57.633 56.048 -0.240 0.000 1.338 30 H CB 0.073 29.594 29.762 -0.402 0.000 1.389 30 H HN 0.050 nan 8.280 nan 0.000 0.503 31 F N -0.757 119.254 119.950 0.102 0.000 2.569 31 F HA 0.192 4.719 4.527 0.000 0.000 0.295 31 F C 2.326 178.122 175.800 -0.006 0.000 1.115 31 F CA 0.968 58.994 58.000 0.043 0.000 1.450 31 F CB 0.156 39.232 39.000 0.127 0.000 1.107 31 F HN 0.502 nan 8.300 nan 0.000 0.563 32 G N -0.246 108.637 108.800 0.137 0.000 2.383 32 G HA2 -0.274 3.686 3.960 0.000 0.000 0.229 32 G HA3 -0.274 3.686 3.960 0.000 0.000 0.229 32 G C 0.418 175.354 174.900 0.061 0.000 1.089 32 G CA 0.325 45.465 45.100 0.068 0.000 0.640 32 G HN 0.702 nan 8.290 nan 0.000 0.510 33 S N -1.445 114.303 115.700 0.079 0.000 2.607 33 S HA 0.709 5.180 4.470 0.000 0.000 0.273 33 S C 0.831 175.417 174.600 -0.022 0.000 1.148 33 S CA 0.235 58.444 58.200 0.015 0.000 0.833 33 S CB 1.930 65.127 63.200 -0.005 0.000 1.130 33 S HN 0.886 nan 8.310 nan 0.000 0.470 34 V N 1.382 121.224 119.914 -0.120 0.000 2.343 34 V HA -0.151 3.970 4.120 0.000 0.000 0.247 34 V C 2.757 178.650 176.094 -0.335 0.000 1.051 34 V CA 2.488 64.607 62.300 -0.302 0.000 1.036 34 V CB -1.036 30.531 31.823 -0.426 0.000 0.654 34 V HN 1.049 nan 8.190 nan 0.000 0.451 35 E N -0.005 120.074 120.200 -0.202 0.000 2.085 35 E HA -0.254 4.096 4.350 0.000 0.000 0.194 35 E C 2.472 179.050 176.600 -0.038 0.000 0.994 35 E CA 1.378 57.711 56.400 -0.111 0.000 0.801 35 E CB -0.052 29.611 29.700 -0.062 0.000 0.743 35 E HN 0.506 nan 8.360 nan 0.000 0.453 36 R N -0.172 120.314 120.500 -0.022 0.000 2.115 36 R HA -0.084 4.256 4.340 0.000 0.000 0.230 36 R C 2.417 178.586 176.300 -0.218 0.000 1.111 36 R CA 1.087 57.178 56.100 -0.014 0.000 0.976 36 R CB -0.092 30.286 30.300 0.130 0.000 0.870 36 R HN 0.141 nan 8.270 nan 0.000 0.445 37 V N 0.383 120.203 119.914 -0.157 0.000 2.358 37 V HA -0.203 3.917 4.120 0.000 0.000 0.246 37 V C 1.747 177.829 176.094 -0.019 0.000 1.047 37 V CA 1.548 63.690 62.300 -0.264 0.000 1.035 37 V CB -0.436 31.453 31.823 0.110 0.000 0.658 37 V HN 0.150 nan 8.190 nan 0.000 0.452 38 F N 1.116 120.950 119.950 -0.193 0.000 2.748 38 F HA 0.001 4.528 4.527 0.000 0.000 0.299 38 F C 2.169 177.892 175.800 -0.128 0.000 1.154 38 F CA 1.207 59.127 58.000 -0.134 0.000 1.446 38 F CB -1.114 37.839 39.000 -0.079 0.000 1.112 38 F HN 0.368 nan 8.300 nan 0.000 0.584 39 T N -3.497 111.065 114.554 0.014 0.000 3.040 39 T HA 0.572 4.923 4.350 0.000 0.000 0.266 39 T C 0.736 175.392 174.700 -0.073 0.000 1.005 39 T CA 0.051 62.139 62.100 -0.020 0.000 0.906 39 T CB -0.257 68.613 68.868 0.003 0.000 1.082 39 T HN 0.042 nan 8.240 nan 0.000 0.531 40 A N 2.390 125.099 122.820 -0.186 0.000 2.440 40 A HA 0.628 4.948 4.320 0.000 0.000 0.251 40 A C 0.876 178.411 177.584 -0.082 0.000 1.089 40 A CA -0.381 51.543 52.037 -0.190 0.000 0.779 40 A CB 0.135 18.796 19.000 -0.564 0.000 1.022 40 A HN 0.687 nan 8.150 nan 0.000 0.492 41 S N 1.693 117.391 115.700 -0.004 0.000 2.608 41 S HA 0.245 4.715 4.470 0.000 0.000 0.261 41 S C 1.188 175.799 174.600 0.019 0.000 1.314 41 S CA -0.090 58.115 58.200 0.008 0.000 0.992 41 S CB 0.685 63.902 63.200 0.029 0.000 0.935 41 S HN 0.714 nan 8.310 nan 0.000 0.564 42 V N 1.589 121.511 119.914 0.013 0.000 2.287 42 V HA -0.197 3.923 4.120 0.000 0.000 0.248 42 V C 3.005 179.123 176.094 0.040 0.000 1.053 42 V CA 2.440 64.751 62.300 0.019 0.000 1.027 42 V CB -1.821 30.009 31.823 0.010 0.000 0.646 42 V HN 1.013 nan 8.190 nan 0.000 0.447 43 A N -0.491 122.355 122.820 0.043 0.000 1.940 43 A HA -0.257 4.063 4.320 0.000 0.000 0.219 43 A C 2.163 179.798 177.584 0.084 0.000 1.176 43 A CA 1.986 54.054 52.037 0.051 0.000 0.631 43 A CB -0.449 18.578 19.000 0.045 0.000 0.814 43 A HN 0.663 nan 8.150 nan 0.000 0.446 44 E N -0.228 120.047 120.200 0.125 0.000 2.072 44 E HA -0.092 4.258 4.350 0.000 0.000 0.190 44 E C 1.927 178.722 176.600 0.326 0.000 0.982 44 E CA 0.953 57.493 56.400 0.234 0.000 0.803 44 E CB -0.283 29.595 29.700 0.296 0.000 0.755 44 E HN 0.618 nan 8.360 nan 0.000 0.453 45 L N 0.423 121.796 121.223 0.251 0.000 2.083 45 L HA -0.173 4.167 4.340 0.000 0.000 0.209 45 L C 2.491 179.428 176.870 0.112 0.000 1.083 45 L CA 1.005 55.992 54.840 0.244 0.000 0.752 45 L CB -0.288 41.831 42.059 0.100 0.000 0.899 45 L HN 0.206 nan 8.230 nan 0.000 0.433 46 M N -0.788 118.849 119.600 0.063 0.000 2.549 46 M HA -0.165 4.315 4.480 0.000 0.000 0.260 46 M C 1.900 178.183 176.300 -0.029 0.000 1.076 46 M CA 1.290 56.599 55.300 0.014 0.000 1.090 46 M CB -0.212 32.398 32.600 0.017 0.000 1.418 46 M HN 0.142 nan 8.290 nan 0.000 0.486 47 K N 0.055 120.423 120.400 -0.053 0.000 2.288 47 K HA 0.021 4.341 4.320 0.000 0.000 0.201 47 K C 0.344 176.790 176.600 -0.257 0.000 1.048 47 K CA 0.420 56.637 56.287 -0.117 0.000 0.956 47 K CB -0.011 32.443 32.500 -0.076 0.000 0.746 47 K HN 0.136 nan 8.250 nan 0.000 0.461 48 V N 2.867 122.570 119.914 -0.352 0.000 2.479 48 V HA -0.018 4.102 4.120 0.000 0.000 0.281 48 V C 0.251 176.262 176.094 -0.138 0.000 1.031 48 V CA -0.261 61.832 62.300 -0.346 0.000 1.038 48 V CB 0.816 32.486 31.823 -0.255 0.000 0.981 48 V HN 0.169 nan 8.190 nan 0.000 0.478 49 E N 3.827 123.968 120.200 -0.099 0.000 2.351 49 E HA 0.418 4.768 4.350 0.000 0.000 0.266 49 E C 0.962 177.545 176.600 -0.029 0.000 1.031 49 E CA 1.178 57.550 56.400 -0.047 0.000 0.911 49 E CB 0.282 29.965 29.700 -0.029 0.000 0.986 49 E HN 0.888 nan 8.360 nan 0.000 0.446 50 G N 4.391 113.180 108.800 -0.019 0.000 2.255 50 G HA2 -0.157 3.803 3.960 0.000 0.000 0.196 50 G HA3 -0.157 3.803 3.960 0.000 0.000 0.196 50 G C -0.109 174.791 174.900 0.000 0.000 0.998 50 G CA -0.097 45.000 45.100 -0.005 0.000 0.656 50 G HN 0.441 nan 8.290 nan 0.000 0.490 51 I N 2.703 123.270 120.570 -0.006 0.000 2.330 51 I HA 0.540 4.711 4.170 0.000 0.000 0.286 51 I C 1.145 177.261 176.117 -0.002 0.000 1.025 51 I CA -0.110 61.193 61.300 0.005 0.000 1.197 51 I CB 0.474 38.484 38.000 0.016 0.000 1.358 51 I HN 0.153 nan 8.210 nan 0.000 0.467 52 G N 4.273 113.072 108.800 -0.003 0.000 2.532 52 G HA2 0.221 4.181 3.960 0.000 0.000 0.291 52 G HA3 0.221 4.181 3.960 0.000 0.000 0.291 52 G C 0.722 175.620 174.900 -0.003 0.000 1.349 52 G CA -0.235 44.861 45.100 -0.007 0.000 1.038 52 G HN 0.686 nan 8.290 nan 0.000 0.518 53 E N -0.634 119.563 120.200 -0.005 0.000 2.051 53 E HA -0.181 4.169 4.350 0.000 0.000 0.192 53 E C 2.203 178.801 176.600 -0.004 0.000 0.991 53 E CA 1.453 57.852 56.400 -0.002 0.000 0.799 53 E CB -0.029 29.668 29.700 -0.004 0.000 0.748 53 E HN 0.337 nan 8.360 nan 0.000 0.449 54 K N 0.846 121.237 120.400 -0.015 0.000 2.009 54 K HA -0.161 4.159 4.320 0.000 0.000 0.210 54 K C 1.980 178.577 176.600 -0.005 0.000 1.049 54 K CA 1.702 57.975 56.287 -0.022 0.000 0.929 54 K CB -0.443 32.024 32.500 -0.056 0.000 0.714 54 K HN 0.181 nan 8.250 nan 0.000 0.440 55 I N 0.994 121.561 120.570 -0.005 0.000 2.226 55 I HA -0.189 3.981 4.170 0.000 0.000 0.245 55 I C 2.358 178.504 176.117 0.048 0.000 1.100 55 I CA 1.596 62.922 61.300 0.043 0.000 1.374 55 I CB -1.714 36.309 38.000 0.038 0.000 1.057 55 I HN 0.287 nan 8.210 nan 0.000 0.413 56 A N 1.028 123.864 122.820 0.027 0.000 1.883 56 A HA -0.229 4.091 4.320 0.000 0.000 0.217 56 A C 2.378 179.968 177.584 0.009 0.000 1.186 56 A CA 1.720 53.769 52.037 0.020 0.000 0.624 56 A CB -0.547 18.466 19.000 0.021 0.000 0.822 56 A HN 0.375 nan 8.150 nan 0.000 0.444 57 K N -0.645 119.762 120.400 0.011 0.000 2.097 57 K HA -0.119 4.201 4.320 0.000 0.000 0.206 57 K C 1.988 178.592 176.600 0.007 0.000 1.049 57 K CA 1.265 57.555 56.287 0.005 0.000 0.933 57 K CB -0.117 32.386 32.500 0.006 0.000 0.717 57 K HN 0.394 nan 8.250 nan 0.000 0.442 58 E N 0.990 121.209 120.200 0.032 0.000 2.072 58 E HA -0.137 4.213 4.350 0.000 0.000 0.191 58 E C 2.079 178.677 176.600 -0.003 0.000 0.985 58 E CA 0.960 57.387 56.400 0.046 0.000 0.801 58 E CB -0.153 29.640 29.700 0.155 0.000 0.750 58 E HN 0.324 nan 8.360 nan 0.000 0.452 59 I N 0.593 121.158 120.570 -0.009 0.000 2.127 59 I HA -0.289 3.881 4.170 0.000 0.000 0.241 59 I C 2.645 178.697 176.117 -0.108 0.000 1.075 59 I CA 1.081 62.341 61.300 -0.067 0.000 1.334 59 I CB -0.191 37.778 38.000 -0.052 0.000 1.040 59 I HN -0.001 nan 8.210 nan 0.000 0.405 60 R N 1.124 121.577 120.500 -0.077 0.000 2.096 60 R HA -0.172 4.168 4.340 0.000 0.000 0.235 60 R C 2.315 178.570 176.300 -0.075 0.000 1.127 60 R CA 1.485 57.535 56.100 -0.084 0.000 0.968 60 R CB -0.517 29.753 30.300 -0.051 0.000 0.861 60 R HN 0.241 nan 8.270 nan 0.000 0.440 61 R N -0.539 119.929 120.500 -0.053 0.000 2.073 61 R HA -0.089 4.251 4.340 0.000 0.000 0.234 61 R C 1.821 178.087 176.300 -0.056 0.000 1.134 61 R CA 1.808 57.883 56.100 -0.042 0.000 0.952 61 R CB -0.323 29.962 30.300 -0.024 0.000 0.850 61 R HN 0.147 nan 8.270 nan 0.000 0.433 62 V N 1.154 121.022 119.914 -0.076 0.000 2.358 62 V HA -0.227 3.893 4.120 0.000 0.000 0.246 62 V C 2.325 178.348 176.094 -0.119 0.000 1.047 62 V CA 1.782 64.029 62.300 -0.088 0.000 1.035 62 V CB -0.306 31.452 31.823 -0.109 0.000 0.658 62 V HN 0.351 nan 8.190 nan 0.000 0.452 63 I N 0.842 121.304 120.570 -0.180 0.000 2.315 63 I HA -0.183 3.988 4.170 0.000 0.000 0.248 63 I C 2.442 178.489 176.117 -0.117 0.000 1.117 63 I CA 2.017 63.179 61.300 -0.230 0.000 1.404 63 I CB -0.465 37.331 38.000 -0.341 0.000 1.071 63 I HN 0.505 nan 8.210 nan 0.000 0.419 64 T N -1.590 112.916 114.554 -0.081 0.000 3.044 64 T HA 0.363 4.714 4.350 0.000 0.000 0.250 64 T C 0.877 175.565 174.700 -0.019 0.000 1.081 64 T CA -0.035 62.040 62.100 -0.041 0.000 1.040 64 T CB -0.149 68.698 68.868 -0.035 0.000 0.962 64 T HN 0.171 nan 8.240 nan 0.000 0.506 65 A N 3.877 126.686 122.820 -0.019 0.000 2.498 65 A HA 0.513 4.833 4.320 0.000 0.000 0.239 65 A C -1.526 176.072 177.584 0.023 0.000 1.068 65 A CA -1.190 50.845 52.037 -0.003 0.000 0.766 65 A CB -0.319 18.677 19.000 -0.008 0.000 1.003 65 A HN 0.441 nan 8.150 nan 0.000 0.497 66 P HA 0.065 nan 4.420 nan 0.000 0.272 66 P C -1.087 176.257 177.300 0.073 0.000 1.223 66 P CA 0.106 63.233 63.100 0.045 0.000 0.784 66 P CB 0.332 32.043 31.700 0.018 0.000 0.923 67 Y N 4.010 124.302 120.300 -0.012 0.000 2.383 67 Y HA 0.462 5.012 4.550 -0.000 0.000 0.344 67 Y C 0.203 176.098 175.900 -0.009 0.000 0.986 67 Y CA -0.580 57.514 58.100 -0.011 0.000 1.175 67 Y CB 0.033 38.489 38.460 -0.008 0.000 1.152 67 Y HN 0.238 nan 8.280 nan 0.000 0.511 68 I N 3.030 123.244 120.570 -0.593 0.000 2.656 68 I HA 0.610 4.780 4.170 0.000 0.000 0.292 68 I C -1.144 174.641 176.117 -0.553 0.000 1.144 68 I CA -0.974 60.051 61.300 -0.458 0.000 1.038 68 I CB 2.491 40.368 38.000 -0.205 0.000 1.244 68 I HN 0.477 nan 8.210 nan 0.000 0.420 69 E N 0.000 119.955 120.200 -0.409 0.000 0.000 69 E HA 0.000 4.350 4.350 0.000 0.000 0.000 69 E CA 0.000 56.237 56.400 -0.272 0.000 0.000 69 E CB 0.000 29.595 29.700 -0.176 0.000 0.000 69 E HN 0.000 nan 8.360 nan 0.000 0.000