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 1etk_1_B DATA FIRST_RESID 5 DATA SEQUENCE RVNSDVLTVX XXXXXXXXXX KPLRDSVKQA LKNYFAQXXX XDVNDLYELV DATA SEQUENCE LAEVEQPLLD MVMAYTRGNQ TRAALMMGIN RGTLRKKLKK YGMN 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.305 176.300 0.008 0.000 0.893 5 R CA 0.000 56.104 56.100 0.007 0.000 0.921 5 R CB 0.000 30.304 30.300 0.006 0.000 0.687 6 V N 2.085 122.002 119.914 0.006 0.000 2.864 6 V HA 0.321 4.441 4.120 0.000 0.000 0.314 6 V C 0.527 176.623 176.094 0.004 0.000 1.073 6 V CA -0.523 61.780 62.300 0.006 0.000 0.956 6 V CB 1.761 33.587 31.823 0.005 0.000 1.023 6 V HN 0.547 nan 8.190 nan 0.000 0.435 7 N N 2.123 120.826 118.700 0.004 0.000 2.058 7 N HA -0.074 4.666 4.740 0.000 0.000 0.191 7 N C 0.487 175.996 175.510 -0.001 0.000 1.037 7 N CA 1.572 54.623 53.050 0.003 0.000 0.848 7 N CB 0.223 38.712 38.487 0.004 0.000 1.021 7 N HN 0.859 nan 8.380 nan 0.000 0.422 8 S N -1.721 113.977 115.700 -0.003 0.000 2.625 8 S HA 0.337 4.807 4.470 0.000 0.000 0.271 8 S C -1.443 173.152 174.600 -0.007 0.000 1.161 8 S CA -0.923 57.273 58.200 -0.006 0.000 0.820 8 S CB 1.989 65.183 63.200 -0.009 0.000 1.137 8 S HN 0.117 nan 8.310 nan 0.000 0.470 9 D N 1.279 121.674 120.400 -0.009 0.000 2.819 9 D HA 0.197 4.837 4.640 0.000 0.000 0.326 9 D C 1.280 177.572 176.300 -0.013 0.000 1.408 9 D CA 0.146 54.140 54.000 -0.009 0.000 0.811 9 D CB 1.142 41.938 40.800 -0.007 0.000 1.148 9 D HN 0.470 nan 8.370 nan 0.000 0.457 10 V N -2.395 117.509 119.914 -0.017 0.000 3.590 10 V HA 0.271 4.391 4.120 0.000 0.000 0.265 10 V C 0.708 176.786 176.094 -0.026 0.000 1.239 10 V CA 0.145 62.432 62.300 -0.021 0.000 1.117 10 V CB -0.106 31.702 31.823 -0.025 0.000 0.818 10 V HN 0.045 nan 8.190 nan 0.000 0.451 11 L N 3.490 124.698 121.223 -0.025 0.000 2.272 11 L HA 0.597 4.937 4.340 0.000 0.000 0.284 11 L C 0.193 177.048 176.870 -0.024 0.000 1.045 11 L CA 0.138 54.960 54.840 -0.029 0.000 0.842 11 L CB 1.039 43.079 42.059 -0.031 0.000 1.224 11 L HN 0.430 nan 8.230 nan 0.000 0.430 12 T N 0.139 114.679 114.554 -0.024 0.000 2.907 12 T HA 0.727 5.077 4.350 0.000 0.000 0.292 12 T C -0.552 174.135 174.700 -0.021 0.000 1.043 12 T CA -0.719 61.369 62.100 -0.020 0.000 1.003 12 T CB 2.666 71.525 68.868 -0.016 0.000 1.084 12 T HN 0.193 nan 8.240 nan 0.000 0.483 26 P HA -0.068 nan 4.420 nan 0.000 0.265 26 P C 0.725 178.016 177.300 -0.015 0.000 1.193 26 P CA -0.395 62.697 63.100 -0.012 0.000 0.765 26 P CB 0.966 32.661 31.700 -0.008 0.000 0.823 27 L N 4.889 126.101 121.223 -0.019 0.000 2.081 27 L HA -0.207 4.133 4.340 0.000 0.000 0.212 27 L C 2.832 179.688 176.870 -0.024 0.000 1.080 27 L CA 1.909 56.734 54.840 -0.025 0.000 0.754 27 L CB -0.987 41.054 42.059 -0.030 0.000 0.893 27 L HN 0.412 nan 8.230 nan 0.000 0.433 28 R N -1.170 119.319 120.500 -0.017 0.000 2.117 28 R HA -0.200 4.140 4.340 0.000 0.000 0.243 28 R C 1.613 177.907 176.300 -0.011 0.000 1.143 28 R CA 1.834 57.927 56.100 -0.012 0.000 0.968 28 R CB -1.154 29.144 30.300 -0.004 0.000 0.863 28 R HN 0.310 nan 8.270 nan 0.000 0.444 29 D N 0.768 121.162 120.400 -0.010 0.000 2.144 29 D HA -0.079 4.561 4.640 0.000 0.000 0.199 29 D C 1.936 178.227 176.300 -0.015 0.000 0.984 29 D CA 1.585 55.580 54.000 -0.008 0.000 0.834 29 D CB -0.141 40.655 40.800 -0.006 0.000 0.955 29 D HN 0.261 nan 8.370 nan 0.000 0.465 30 S N -0.229 115.458 115.700 -0.022 0.000 2.368 30 S HA -0.090 4.380 4.470 0.000 0.000 0.224 30 S C 2.310 176.886 174.600 -0.040 0.000 1.029 30 S CA 0.481 58.663 58.200 -0.030 0.000 0.988 30 S CB -0.165 63.014 63.200 -0.035 0.000 0.838 30 S HN 0.088 nan 8.310 nan 0.000 0.462 31 V N 2.125 122.013 119.914 -0.042 0.000 2.295 31 V HA -0.210 3.910 4.120 0.000 0.000 0.246 31 V C 2.330 178.393 176.094 -0.052 0.000 1.049 31 V CA 1.637 63.904 62.300 -0.056 0.000 1.024 31 V CB -0.556 31.239 31.823 -0.047 0.000 0.648 31 V HN 0.424 nan 8.190 nan 0.000 0.447 32 K N -0.589 119.796 120.400 -0.026 0.000 2.032 32 K HA -0.207 4.113 4.320 0.000 0.000 0.209 32 K C 2.359 178.946 176.600 -0.021 0.000 1.048 32 K CA 1.433 57.714 56.287 -0.009 0.000 0.927 32 K CB -0.253 32.255 32.500 0.013 0.000 0.712 32 K HN 0.436 nan 8.250 nan 0.000 0.441 33 Q N 0.057 119.845 119.800 -0.021 0.000 2.096 33 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 33 Q C 2.206 178.182 176.000 -0.040 0.000 0.982 33 Q CA 1.600 57.391 55.803 -0.020 0.000 0.850 33 Q CB -0.260 28.468 28.738 -0.017 0.000 0.901 33 Q HN 0.332 nan 8.270 nan 0.000 0.422 34 A N 0.773 123.556 122.820 -0.061 0.000 1.902 34 A HA -0.142 4.178 4.320 0.000 0.000 0.217 34 A C 2.221 179.730 177.584 -0.125 0.000 1.181 34 A CA 1.075 53.062 52.037 -0.083 0.000 0.623 34 A CB -0.633 18.306 19.000 -0.102 0.000 0.818 34 A HN 0.291 nan 8.150 nan 0.000 0.443 35 L N -0.748 120.366 121.223 -0.182 0.000 2.044 35 L HA -0.160 4.180 4.340 0.000 0.000 0.205 35 L C 2.631 179.243 176.870 -0.430 0.000 1.075 35 L CA 1.802 56.408 54.840 -0.389 0.000 0.747 35 L CB -0.451 41.403 42.059 -0.343 0.000 0.903 35 L HN 0.492 nan 8.230 nan 0.000 0.435 36 K N 0.782 121.104 120.400 -0.131 0.000 2.009 36 K HA -0.283 4.037 4.320 0.000 0.000 0.210 36 K C 1.924 178.533 176.600 0.014 0.000 1.049 36 K CA 2.274 58.578 56.287 0.029 0.000 0.929 36 K CB -0.173 32.361 32.500 0.055 0.000 0.714 36 K HN 0.135 nan 8.250 nan 0.000 0.440 37 N N -0.429 118.264 118.700 -0.012 0.000 2.289 37 N HA -0.207 4.533 4.740 0.000 0.000 0.184 37 N C 1.650 177.173 175.510 0.021 0.000 1.016 37 N CA 1.139 54.194 53.050 0.009 0.000 0.872 37 N CB -0.204 38.286 38.487 0.005 0.000 0.973 37 N HN 0.344 nan 8.380 nan 0.000 0.433 38 Y N -0.089 120.104 120.300 -0.178 0.000 2.153 38 Y HA -0.048 4.502 4.550 0.000 0.000 0.289 38 Y C 1.482 177.348 175.900 -0.056 0.000 1.127 38 Y CA 1.443 59.435 58.100 -0.180 0.000 1.131 38 Y CB -0.656 37.603 38.460 -0.336 0.000 0.995 38 Y HN -0.016 nan 8.280 nan 0.000 0.505 39 F N 0.330 120.251 119.950 -0.048 0.000 2.161 39 F HA -0.146 4.380 4.527 -0.000 0.000 0.300 39 F C 2.671 178.394 175.800 -0.127 0.000 1.089 39 F CA 0.999 58.922 58.000 -0.129 0.000 1.282 39 F CB -1.611 37.382 39.000 -0.012 0.000 1.010 39 F HN 0.155 nan 8.300 nan 0.000 0.485 40 A N -0.444 122.440 122.820 0.108 0.000 1.978 40 A HA -0.200 4.120 4.320 0.000 0.000 0.220 40 A C 1.651 179.230 177.584 -0.008 0.000 1.170 40 A CA 0.923 52.987 52.037 0.046 0.000 0.636 40 A CB -0.911 18.113 19.000 0.040 0.000 0.810 40 A HN 0.460 nan 8.150 nan 0.000 0.448 47 V N 2.197 122.163 119.914 0.086 0.000 2.823 47 V HA 0.544 4.664 4.120 0.000 0.000 0.312 47 V C 0.300 176.461 176.094 0.111 0.000 1.072 47 V CA -0.808 61.575 62.300 0.137 0.000 0.937 47 V CB 2.108 34.073 31.823 0.237 0.000 1.013 47 V HN 0.682 nan 8.190 nan 0.000 0.430 48 N N 0.562 119.327 118.700 0.108 0.000 2.081 48 N HA 0.087 4.827 4.740 0.000 0.000 0.230 48 N C -0.214 175.350 175.510 0.090 0.000 1.351 48 N CA 0.029 53.131 53.050 0.086 0.000 0.840 48 N CB 0.413 38.937 38.487 0.062 0.000 1.189 48 N HN 0.686 nan 8.380 nan 0.000 0.503 49 D N -0.375 120.088 120.400 0.105 0.000 2.865 49 D HA 0.084 4.724 4.640 0.000 0.000 0.347 49 D C 0.749 177.104 176.300 0.092 0.000 1.498 49 D CA -0.474 53.583 54.000 0.096 0.000 0.787 49 D CB -0.370 40.474 40.800 0.072 0.000 1.190 49 D HN 0.052 nan 8.370 nan 0.000 0.445 50 L N 0.178 121.474 121.223 0.123 0.000 2.083 50 L HA -0.020 4.321 4.340 0.000 0.000 0.209 50 L C 1.876 178.781 176.870 0.059 0.000 1.083 50 L CA 1.522 56.415 54.840 0.088 0.000 0.752 50 L CB -0.844 41.321 42.059 0.177 0.000 0.899 50 L HN 0.216 nan 8.230 nan 0.000 0.433 51 Y N 0.409 120.723 120.300 0.024 0.000 2.145 51 Y HA -0.275 4.276 4.550 0.000 0.000 0.286 51 Y C 2.633 178.535 175.900 0.003 0.000 1.145 51 Y CA 2.165 60.273 58.100 0.014 0.000 1.148 51 Y CB -0.178 38.295 38.460 0.023 0.000 0.981 51 Y HN 0.369 nan 8.280 nan 0.000 0.507 52 E N 0.352 120.566 120.200 0.023 0.000 2.110 52 E HA -0.207 4.143 4.350 0.000 0.000 0.193 52 E C 2.092 178.634 176.600 -0.097 0.000 0.988 52 E CA 1.374 57.755 56.400 -0.031 0.000 0.804 52 E CB -0.772 28.965 29.700 0.061 0.000 0.745 52 E HN 0.495 nan 8.360 nan 0.000 0.458 53 L N -0.347 120.821 121.223 -0.093 0.000 2.012 53 L HA -0.151 4.189 4.340 0.000 0.000 0.210 53 L C 2.284 179.041 176.870 -0.189 0.000 1.073 53 L CA 1.668 56.429 54.840 -0.133 0.000 0.748 53 L CB -0.589 41.365 42.059 -0.175 0.000 0.891 53 L HN 0.122 nan 8.230 nan 0.000 0.431 54 V N -0.818 118.954 119.914 -0.236 0.000 2.379 54 V HA -0.222 3.898 4.120 0.000 0.000 0.245 54 V C 2.425 178.357 176.094 -0.271 0.000 1.044 54 V CA 1.465 63.613 62.300 -0.253 0.000 1.036 54 V CB -0.542 31.132 31.823 -0.248 0.000 0.664 54 V HN 0.482 nan 8.190 nan 0.000 0.453 55 L N 1.000 122.004 121.223 -0.366 0.000 2.012 55 L HA -0.126 4.214 4.340 0.000 0.000 0.210 55 L C 2.445 179.226 176.870 -0.148 0.000 1.073 55 L CA 2.473 57.129 54.840 -0.306 0.000 0.748 55 L CB -0.865 40.972 42.059 -0.370 0.000 0.891 55 L HN 0.236 nan 8.230 nan 0.000 0.431 56 A N -1.103 121.661 122.820 -0.093 0.000 1.930 56 A HA -0.209 4.111 4.320 0.000 0.000 0.217 56 A C 2.227 179.669 177.584 -0.237 0.000 1.175 56 A CA 1.509 53.499 52.037 -0.077 0.000 0.627 56 A CB -0.626 18.423 19.000 0.080 0.000 0.815 56 A HN 0.516 nan 8.150 nan 0.000 0.443 57 E N -0.365 119.724 120.200 -0.185 0.000 2.268 57 E HA -0.073 4.277 4.350 0.000 0.000 0.195 57 E C 1.532 178.021 176.600 -0.186 0.000 0.995 57 E CA 1.385 57.675 56.400 -0.182 0.000 0.836 57 E CB -0.065 29.536 29.700 -0.165 0.000 0.763 57 E HN 0.307 nan 8.360 nan 0.000 0.491 58 V N -0.175 119.628 119.914 -0.186 0.000 2.922 58 V HA 0.025 4.146 4.120 0.000 0.000 0.242 58 V C 1.914 177.908 176.094 -0.166 0.000 1.094 58 V CA 1.000 63.206 62.300 -0.156 0.000 1.106 58 V CB -0.159 31.587 31.823 -0.129 0.000 0.799 58 V HN 0.164 nan 8.190 nan 0.000 0.474 59 E N 0.264 120.347 120.200 -0.195 0.000 2.072 59 E HA -0.240 4.110 4.350 0.000 0.000 0.191 59 E C 2.270 178.694 176.600 -0.293 0.000 0.985 59 E CA 1.294 57.590 56.400 -0.173 0.000 0.801 59 E CB -0.066 29.606 29.700 -0.047 0.000 0.750 59 E HN 0.641 nan 8.360 nan 0.000 0.452 60 Q N 0.207 119.677 119.800 -0.551 0.000 2.014 60 Q HA -0.161 4.179 4.340 0.000 0.000 0.207 60 Q C -0.616 175.245 176.000 -0.232 0.000 0.993 60 Q CA 1.973 57.468 55.803 -0.513 0.000 0.850 60 Q CB -0.970 27.437 28.738 -0.552 0.000 0.916 60 Q HN 0.325 nan 8.270 nan 0.000 0.417 61 P HA -0.164 nan 4.420 nan 0.000 0.218 61 P C 1.441 178.691 177.300 -0.083 0.000 1.149 61 P CA 0.982 64.015 63.100 -0.112 0.000 0.817 61 P CB 0.000 31.639 31.700 -0.103 0.000 0.785 62 L N -0.153 121.016 121.223 -0.090 0.000 2.017 62 L HA -0.112 4.228 4.340 0.000 0.000 0.208 62 L C 2.529 179.379 176.870 -0.034 0.000 1.073 62 L CA 1.712 56.517 54.840 -0.058 0.000 0.745 62 L CB -1.545 40.481 42.059 -0.054 0.000 0.894 62 L HN -0.193 nan 8.230 nan 0.000 0.432 63 L N -0.493 120.711 121.223 -0.032 0.000 2.083 63 L HA -0.206 4.134 4.340 0.000 0.000 0.209 63 L C 2.287 179.160 176.870 0.005 0.000 1.083 63 L CA 1.620 56.462 54.840 0.003 0.000 0.752 63 L CB -0.766 41.312 42.059 0.031 0.000 0.899 63 L HN 0.399 nan 8.230 nan 0.000 0.433 64 D N -0.294 120.097 120.400 -0.016 0.000 2.097 64 D HA -0.218 4.422 4.640 0.000 0.000 0.195 64 D C 2.287 178.592 176.300 0.008 0.000 0.989 64 D CA 1.326 55.322 54.000 -0.007 0.000 0.827 64 D CB 0.161 40.946 40.800 -0.024 0.000 0.966 64 D HN 0.034 nan 8.370 nan 0.000 0.456 65 M N 0.085 119.685 119.600 -0.001 0.000 2.175 65 M HA -0.060 4.420 4.480 0.000 0.000 0.264 65 M C 2.276 178.603 176.300 0.045 0.000 1.063 65 M CA 0.632 55.941 55.300 0.015 0.000 1.119 65 M CB -0.661 31.931 32.600 -0.012 0.000 1.377 65 M HN 0.066 nan 8.290 nan 0.000 0.415 66 V N 0.080 120.013 119.914 0.031 0.000 2.358 66 V HA -0.240 3.880 4.120 0.000 0.000 0.246 66 V C 2.598 178.753 176.094 0.101 0.000 1.047 66 V CA 1.208 63.543 62.300 0.059 0.000 1.035 66 V CB -0.597 31.244 31.823 0.030 0.000 0.658 66 V HN 0.368 nan 8.190 nan 0.000 0.452 67 M N -0.078 119.561 119.600 0.065 0.000 2.213 67 M HA -0.078 4.402 4.480 0.000 0.000 0.263 67 M C 2.344 178.679 176.300 0.059 0.000 1.062 67 M CA 2.004 57.338 55.300 0.057 0.000 1.105 67 M CB -1.420 31.203 32.600 0.038 0.000 1.385 67 M HN 0.416 nan 8.290 nan 0.000 0.417 68 A N -1.062 121.798 122.820 0.066 0.000 1.897 68 A HA -0.198 4.122 4.320 0.000 0.000 0.215 68 A C 2.124 179.756 177.584 0.080 0.000 1.181 68 A CA 1.116 53.188 52.037 0.057 0.000 0.620 68 A CB -1.102 17.931 19.000 0.054 0.000 0.821 68 A HN 0.466 nan 8.150 nan 0.000 0.443 69 Y N 1.886 122.183 120.300 -0.005 0.000 2.207 69 Y HA -0.191 4.359 4.550 -0.000 0.000 0.287 69 Y C 2.442 178.341 175.900 -0.002 0.000 1.156 69 Y CA 2.181 60.278 58.100 -0.004 0.000 1.182 69 Y CB -0.240 38.217 38.460 -0.005 0.000 0.979 69 Y HN 0.403 nan 8.280 nan 0.000 0.521 70 T N -2.342 112.253 114.554 0.068 0.000 3.163 70 T HA 0.188 4.538 4.350 0.000 0.000 0.252 70 T C 0.542 175.222 174.700 -0.034 0.000 1.056 70 T CA -0.072 62.023 62.100 -0.008 0.000 0.947 70 T CB -0.404 68.503 68.868 0.066 0.000 1.016 70 T HN 0.382 nan 8.240 nan 0.000 0.554 71 R N 0.574 121.051 120.500 -0.038 0.000 3.516 71 R HA -0.211 4.129 4.340 0.000 0.000 0.271 71 R C 1.332 177.625 176.300 -0.011 0.000 1.098 71 R CA 0.411 56.492 56.100 -0.031 0.000 0.732 71 R CB -2.426 27.842 30.300 -0.054 0.000 1.152 71 R HN 0.902 nan 8.270 nan 0.000 0.455 72 G N -0.396 108.407 108.800 0.005 0.000 2.225 72 G HA2 -0.359 3.601 3.960 0.000 0.000 0.254 72 G HA3 -0.359 3.601 3.960 0.000 0.000 0.254 72 G C -0.006 174.900 174.900 0.010 0.000 0.988 72 G CA 0.120 45.225 45.100 0.009 0.000 0.625 72 G HN 0.459 nan 8.290 nan 0.000 0.527 73 N N 1.333 120.037 118.700 0.007 0.000 2.400 73 N HA 0.193 4.933 4.740 0.000 0.000 0.267 73 N C 1.556 177.077 175.510 0.019 0.000 1.208 73 N CA 0.423 53.478 53.050 0.009 0.000 0.951 73 N CB 0.394 38.883 38.487 0.003 0.000 1.227 73 N HN 0.630 nan 8.380 nan 0.000 0.488 74 Q N 1.563 121.373 119.800 0.018 0.000 2.124 74 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 74 Q C 1.176 177.190 176.000 0.023 0.000 0.977 74 Q CA 1.589 57.405 55.803 0.022 0.000 0.850 74 Q CB 0.149 28.898 28.738 0.018 0.000 0.901 74 Q HN 0.618 nan 8.270 nan 0.000 0.429 75 T N 0.424 114.989 114.554 0.019 0.000 2.746 75 T HA -0.112 4.238 4.350 0.000 0.000 0.267 75 T C 1.736 176.450 174.700 0.024 0.000 1.039 75 T CA 0.780 62.891 62.100 0.018 0.000 1.142 75 T CB -0.047 68.829 68.868 0.014 0.000 0.866 75 T HN 0.182 nan 8.240 nan 0.000 0.444 76 R N 0.721 121.237 120.500 0.027 0.000 2.081 76 R HA 0.012 4.352 4.340 0.000 0.000 0.235 76 R C 2.736 179.068 176.300 0.053 0.000 1.131 76 R CA 1.389 57.512 56.100 0.039 0.000 0.960 76 R CB -0.690 29.632 30.300 0.036 0.000 0.856 76 R HN 0.401 nan 8.270 nan 0.000 0.436 77 A N 0.945 123.796 122.820 0.052 0.000 1.877 77 A HA -0.134 4.186 4.320 0.000 0.000 0.216 77 A C 2.370 179.979 177.584 0.041 0.000 1.186 77 A CA 1.896 53.967 52.037 0.057 0.000 0.620 77 A CB -0.634 18.397 19.000 0.051 0.000 0.822 77 A HN 0.406 nan 8.150 nan 0.000 0.443 78 A N -0.354 122.486 122.820 0.033 0.000 1.902 78 A HA -0.067 4.253 4.320 0.000 0.000 0.217 78 A C 2.188 179.787 177.584 0.025 0.000 1.181 78 A CA 1.561 53.614 52.037 0.027 0.000 0.623 78 A CB -0.633 18.381 19.000 0.023 0.000 0.818 78 A HN 0.478 nan 8.150 nan 0.000 0.443 79 L N -1.469 119.770 121.223 0.027 0.000 2.083 79 L HA -0.172 4.168 4.340 0.000 0.000 0.209 79 L C 2.814 179.699 176.870 0.025 0.000 1.083 79 L CA 1.710 56.565 54.840 0.025 0.000 0.752 79 L CB -0.359 41.716 42.059 0.026 0.000 0.899 79 L HN 0.566 nan 8.230 nan 0.000 0.433 80 M N -0.766 118.854 119.600 0.033 0.000 2.132 80 M HA -0.210 4.270 4.480 0.000 0.000 0.263 80 M C 2.220 178.525 176.300 0.008 0.000 1.065 80 M CA 1.733 57.048 55.300 0.026 0.000 1.122 80 M CB 0.075 32.700 32.600 0.043 0.000 1.365 80 M HN 0.180 nan 8.290 nan 0.000 0.411 81 M N -0.662 118.946 119.600 0.013 0.000 2.492 81 M HA 0.075 4.555 4.480 0.000 0.000 0.262 81 M C 1.092 177.398 176.300 0.009 0.000 1.090 81 M CA 1.040 56.345 55.300 0.008 0.000 1.110 81 M CB -0.008 32.601 32.600 0.015 0.000 1.407 81 M HN 0.617 nan 8.290 nan 0.000 0.470 82 G N 2.430 111.238 108.800 0.012 0.000 2.149 82 G HA2 -0.218 3.742 3.960 0.000 0.000 0.235 82 G HA3 -0.218 3.742 3.960 0.000 0.000 0.235 82 G C 0.024 174.933 174.900 0.014 0.000 1.018 82 G CA 0.389 45.496 45.100 0.012 0.000 0.728 82 G HN 0.604 nan 8.290 nan 0.000 0.508 83 I N -2.779 117.801 120.570 0.017 0.000 3.002 83 I HA 0.781 4.951 4.170 0.000 0.000 0.310 83 I C 0.016 176.143 176.117 0.017 0.000 1.087 83 I CA -1.480 59.831 61.300 0.018 0.000 1.017 83 I CB 1.716 39.729 38.000 0.021 0.000 1.226 83 I HN 0.099 nan 8.210 nan 0.000 0.443 84 N N 1.756 120.465 118.700 0.015 0.000 2.408 84 N HA 0.219 4.959 4.740 0.000 0.000 0.260 84 N C 0.586 176.105 175.510 0.015 0.000 1.242 84 N CA -0.632 52.426 53.050 0.014 0.000 0.959 84 N CB 0.670 39.164 38.487 0.011 0.000 1.201 84 N HN 0.751 nan 8.380 nan 0.000 0.511 85 R N 0.306 120.814 120.500 0.013 0.000 2.103 85 R HA -0.057 4.283 4.340 0.000 0.000 0.242 85 R C 1.968 178.275 176.300 0.012 0.000 1.142 85 R CA 2.193 58.301 56.100 0.013 0.000 0.960 85 R CB -1.181 29.125 30.300 0.011 0.000 0.858 85 R HN 0.844 nan 8.270 nan 0.000 0.439 86 G N -1.523 107.283 108.800 0.009 0.000 2.418 86 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 86 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 86 G C 1.342 176.246 174.900 0.007 0.000 1.158 86 G CA 1.285 46.389 45.100 0.007 0.000 0.771 86 G HN 0.430 nan 8.290 nan 0.000 0.545 87 T N 1.035 115.595 114.554 0.011 0.000 2.777 87 T HA -0.109 4.241 4.350 0.000 0.000 0.266 87 T C 2.256 176.967 174.700 0.019 0.000 1.040 87 T CA 1.166 63.274 62.100 0.013 0.000 1.141 87 T CB -0.228 68.651 68.868 0.018 0.000 0.868 87 T HN 0.160 nan 8.240 nan 0.000 0.444 88 L N 1.003 122.239 121.223 0.023 0.000 2.083 88 L HA 0.001 4.341 4.340 0.000 0.000 0.209 88 L C 2.429 179.315 176.870 0.027 0.000 1.083 88 L CA 1.730 56.588 54.840 0.031 0.000 0.752 88 L CB -0.364 41.712 42.059 0.029 0.000 0.899 88 L HN -0.051 nan 8.230 nan 0.000 0.433 89 R N 0.146 120.655 120.500 0.017 0.000 2.083 89 R HA -0.183 4.157 4.340 0.000 0.000 0.237 89 R C 2.407 178.707 176.300 -0.001 0.000 1.137 89 R CA 1.884 57.990 56.100 0.010 0.000 0.951 89 R CB -0.503 29.800 30.300 0.005 0.000 0.851 89 R HN 0.441 nan 8.270 nan 0.000 0.434 90 K N 0.441 120.837 120.400 -0.007 0.000 2.057 90 K HA -0.157 4.163 4.320 0.000 0.000 0.207 90 K C 1.634 178.202 176.600 -0.053 0.000 1.049 90 K CA 1.583 57.852 56.287 -0.029 0.000 0.931 90 K CB 0.045 32.531 32.500 -0.023 0.000 0.714 90 K HN 0.057 nan 8.250 nan 0.000 0.440 91 K N 0.502 120.892 120.400 -0.017 0.000 2.057 91 K HA -0.089 4.231 4.320 0.000 0.000 0.206 91 K C 2.192 178.808 176.600 0.028 0.000 1.050 91 K CA 1.245 57.532 56.287 -0.001 0.000 0.935 91 K CB -0.112 32.451 32.500 0.105 0.000 0.715 91 K HN 0.151 nan 8.250 nan 0.000 0.439 92 L N 1.065 122.323 121.223 0.059 0.000 2.017 92 L HA -0.222 4.118 4.340 0.000 0.000 0.208 92 L C 2.544 179.431 176.870 0.028 0.000 1.073 92 L CA 1.164 56.053 54.840 0.081 0.000 0.745 92 L CB -0.419 41.673 42.059 0.055 0.000 0.894 92 L HN 0.097 nan 8.230 nan 0.000 0.432 93 K N 1.135 121.522 120.400 -0.022 0.000 2.032 93 K HA -0.248 4.072 4.320 0.000 0.000 0.209 93 K C 2.063 178.602 176.600 -0.102 0.000 1.048 93 K CA 1.753 58.013 56.287 -0.044 0.000 0.927 93 K CB -0.285 32.188 32.500 -0.045 0.000 0.712 93 K HN 0.059 nan 8.250 nan 0.000 0.441 94 K N -0.906 119.365 120.400 -0.215 0.000 2.074 94 K HA -0.190 4.130 4.320 0.000 0.000 0.209 94 K C 0.689 177.030 176.600 -0.433 0.000 1.048 94 K CA 1.650 57.699 56.287 -0.396 0.000 0.926 94 K CB -0.187 31.925 32.500 -0.647 0.000 0.713 94 K HN 0.252 nan 8.250 nan 0.000 0.444 95 Y N 0.163 120.459 120.300 -0.007 0.000 2.645 95 Y HA 0.284 4.834 4.550 -0.000 0.000 0.307 95 Y C 1.020 176.916 175.900 -0.007 0.000 1.151 95 Y CA -0.164 57.930 58.100 -0.010 0.000 1.291 95 Y CB 0.271 38.723 38.460 -0.014 0.000 1.135 95 Y HN 0.277 nan 8.280 nan 0.000 0.523 96 G N 0.775 109.612 108.800 0.062 0.000 2.296 96 G HA2 -0.366 3.594 3.960 0.000 0.000 0.282 96 G HA3 -0.366 3.594 3.960 0.000 0.000 0.282 96 G C 0.764 175.698 174.900 0.056 0.000 1.014 96 G CA 0.899 46.026 45.100 0.045 0.000 0.812 96 G HN 0.517 nan 8.290 nan 0.000 0.508 97 M N 0.291 119.936 119.600 0.074 0.000 2.428 97 M HA 0.135 4.615 4.480 0.000 0.000 0.239 97 M C 1.415 177.740 176.300 0.042 0.000 1.121 97 M CA 0.030 55.368 55.300 0.064 0.000 1.019 97 M CB -0.082 32.571 32.600 0.089 0.000 1.485 97 M HN 0.521 nan 8.290 nan 0.000 0.484 98 N N 0.000 118.718 118.700 0.031 0.000 1.763 98 N HA 0.000 4.740 4.740 0.000 0.000 0.220 98 N CA 0.000 53.062 53.050 0.019 0.000 0.885 98 N CB 0.000 38.493 38.487 0.010 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667