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 1kpc_1_C DATA FIRST_RESID 16 DATA SEQUENCE DTIFGKIIRK EIPAKIIFED DRCLAFHDIS PQAPTHFLVI PKKHISQISV DATA SEQUENCE AEDDDESLLG HLMIVGKKCA ADLGLNKGYR MVVNEGSDGG QSVYHVHLHV DATA SEQUENCE LGGRQMHWPP G 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.404 176.300 0.173 0.000 2.045 16 D CA 0.000 54.107 54.000 0.178 0.000 0.868 16 D CB 0.000 40.943 40.800 0.238 0.000 0.688 17 T N -1.334 113.332 114.554 0.187 0.000 2.819 17 T HA 0.482 4.832 4.350 0.001 0.000 0.271 17 T C 1.292 176.017 174.700 0.041 0.000 0.986 17 T CA -0.542 61.610 62.100 0.086 0.000 0.989 17 T CB 0.461 69.353 68.868 0.038 0.000 1.396 17 T HN 0.364 nan 8.240 nan 0.000 0.597 18 I N -0.733 119.809 120.570 -0.047 0.000 2.439 18 I HA 0.023 4.194 4.170 0.001 0.000 0.251 18 I C 1.509 177.706 176.117 0.132 0.000 1.139 18 I CA 1.094 62.396 61.300 0.004 0.000 1.438 18 I CB -0.152 37.826 38.000 -0.036 0.000 1.085 18 I HN 0.483 nan 8.210 nan 0.000 0.427 19 F N 1.008 120.922 119.950 -0.059 0.000 2.407 19 F HA 0.044 4.571 4.527 0.001 0.000 0.299 19 F C 2.473 178.159 175.800 -0.189 0.000 1.097 19 F CA 0.701 58.599 58.000 -0.169 0.000 1.422 19 F CB -1.807 37.027 39.000 -0.277 0.000 1.067 19 F HN 0.105 nan 8.300 nan 0.000 0.539 20 G N 0.196 109.074 108.800 0.130 0.000 2.433 20 G HA2 -0.257 3.704 3.960 0.001 0.000 0.216 20 G HA3 -0.257 3.704 3.960 0.001 0.000 0.216 20 G C 1.849 176.784 174.900 0.058 0.000 1.186 20 G CA 0.559 45.741 45.100 0.135 0.000 0.779 20 G HN 0.255 nan 8.290 nan 0.000 0.543 21 K N -0.093 120.331 120.400 0.040 0.000 2.097 21 K HA 0.084 4.405 4.320 0.001 0.000 0.206 21 K C 2.396 178.967 176.600 -0.049 0.000 1.049 21 K CA 0.780 57.069 56.287 0.003 0.000 0.933 21 K CB -0.184 32.320 32.500 0.007 0.000 0.717 21 K HN 0.340 nan 8.250 nan 0.000 0.442 22 I N 0.770 121.284 120.570 -0.094 0.000 2.394 22 I HA -0.226 3.945 4.170 0.001 0.000 0.251 22 I C 2.141 178.111 176.117 -0.244 0.000 1.136 22 I CA 1.069 62.230 61.300 -0.232 0.000 1.425 22 I CB -0.193 37.518 38.000 -0.481 0.000 1.079 22 I HN 0.144 nan 8.210 nan 0.000 0.425 23 I N 0.611 121.077 120.570 -0.173 0.000 2.439 23 I HA -0.189 3.982 4.170 0.001 0.000 0.251 23 I C 2.103 178.175 176.117 -0.074 0.000 1.139 23 I CA 1.105 62.330 61.300 -0.125 0.000 1.438 23 I CB -0.220 37.752 38.000 -0.047 0.000 1.085 23 I HN 0.172 nan 8.210 nan 0.000 0.427 24 R N 0.717 121.187 120.500 -0.051 0.000 2.320 24 R HA -0.013 4.327 4.340 0.001 0.000 0.211 24 R C 0.374 176.646 176.300 -0.046 0.000 0.931 24 R CA -0.008 56.073 56.100 -0.032 0.000 1.071 24 R CB 0.135 30.431 30.300 -0.007 0.000 1.025 24 R HN 0.005 nan 8.270 nan 0.000 0.495 25 K N -0.311 120.044 120.400 -0.074 0.000 3.349 25 K HA -0.231 4.089 4.320 0.001 0.000 0.310 25 K C 0.529 177.097 176.600 -0.054 0.000 1.267 25 K CA 1.341 57.584 56.287 -0.073 0.000 0.920 25 K CB -1.578 30.886 32.500 -0.059 0.000 1.240 25 K HN 0.407 nan 8.250 nan 0.000 0.453 26 E N -0.118 120.055 120.200 -0.045 0.000 2.150 26 E HA -0.030 4.321 4.350 0.001 0.000 0.193 26 E C 1.062 177.645 176.600 -0.030 0.000 0.985 26 E CA 1.361 57.743 56.400 -0.029 0.000 0.814 26 E CB -0.012 29.678 29.700 -0.017 0.000 0.752 26 E HN 0.654 nan 8.360 nan 0.000 0.466 27 I N -2.112 118.433 120.570 -0.042 0.000 2.785 27 I HA 0.488 4.658 4.170 0.001 0.000 0.302 27 I C -2.731 173.353 176.117 -0.057 0.000 1.069 27 I CA -2.960 58.319 61.300 -0.035 0.000 1.045 27 I CB 2.132 40.121 38.000 -0.019 0.000 1.236 27 I HN -0.302 nan 8.210 nan 0.000 0.429 28 P HA 0.459 nan 4.420 nan 0.000 0.275 28 P C -0.949 176.323 177.300 -0.046 0.000 1.228 28 P CA -0.092 62.981 63.100 -0.044 0.000 0.786 28 P CB 1.506 33.192 31.700 -0.022 0.000 0.927 29 A N 2.141 124.929 122.820 -0.053 0.000 2.604 29 A HA 0.425 4.745 4.320 0.001 0.000 0.295 29 A C -0.534 177.076 177.584 0.043 0.000 1.067 29 A CA -0.760 51.271 52.037 -0.010 0.000 0.683 29 A CB 1.279 20.168 19.000 -0.185 0.000 1.281 29 A HN 0.317 nan 8.150 nan 0.000 0.407 30 K N 2.215 122.700 120.400 0.142 0.000 2.278 30 K HA 0.224 4.545 4.320 0.001 0.000 0.237 30 K C -0.299 176.455 176.600 0.255 0.000 1.229 30 K CA 0.210 56.584 56.287 0.145 0.000 1.155 30 K CB -0.703 31.849 32.500 0.088 0.000 1.590 30 K HN 0.609 nan 8.250 nan 0.000 0.290 31 I N 2.312 122.968 120.570 0.142 0.000 2.668 31 I HA -0.124 4.047 4.170 0.001 0.000 0.285 31 I C 1.702 177.889 176.117 0.117 0.000 1.168 31 I CA 0.277 61.655 61.300 0.129 0.000 1.424 31 I CB 0.408 38.411 38.000 0.005 0.000 1.377 31 I HN 0.363 nan 8.210 nan 0.000 0.560 32 I N 5.924 126.562 120.570 0.114 0.000 2.810 32 I HA 0.107 4.278 4.170 0.001 0.000 0.262 32 I C 0.305 176.485 176.117 0.104 0.000 1.131 32 I CA 0.595 61.917 61.300 0.037 0.000 1.453 32 I CB 0.283 38.172 38.000 -0.185 0.000 1.161 32 I HN 0.438 nan 8.210 nan 0.000 0.444 33 F N 0.334 120.253 119.950 -0.051 0.000 2.686 33 F HA 0.546 5.074 4.527 0.001 0.000 0.311 33 F C -1.219 174.579 175.800 -0.002 0.000 1.128 33 F CA -0.633 57.344 58.000 -0.037 0.000 0.946 33 F CB 1.636 40.597 39.000 -0.065 0.000 1.336 33 F HN -0.154 nan 8.300 nan 0.000 0.457 34 E N 2.441 121.955 120.200 -1.142 0.000 2.380 34 E HA 0.397 4.747 4.350 0.001 0.000 0.281 34 E C -2.226 173.814 176.600 -0.934 0.000 0.999 34 E CA -0.607 55.375 56.400 -0.698 0.000 0.800 34 E CB 2.107 31.608 29.700 -0.331 0.000 1.228 34 E HN 0.717 nan 8.360 nan 0.000 0.436 35 D N 1.314 121.527 120.400 -0.311 0.000 3.076 35 D HA 0.142 4.782 4.640 0.001 0.000 0.301 35 D C 0.499 176.794 176.300 -0.008 0.000 1.260 35 D CA -0.086 53.852 54.000 -0.104 0.000 1.027 35 D CB -0.244 40.680 40.800 0.205 0.000 1.370 35 D HN 0.417 nan 8.370 nan 0.000 0.602 36 D N -0.929 119.497 120.400 0.042 0.000 2.277 36 D HA -0.109 4.532 4.640 0.001 0.000 0.208 36 D C 1.302 177.636 176.300 0.058 0.000 0.962 36 D CA 0.834 54.852 54.000 0.031 0.000 0.865 36 D CB -0.074 40.737 40.800 0.019 0.000 0.939 36 D HN 0.557 nan 8.370 nan 0.000 0.510 37 R N -0.026 120.538 120.500 0.106 0.000 2.446 37 R HA 0.308 4.648 4.340 0.001 0.000 0.254 37 R C 0.307 176.716 176.300 0.183 0.000 0.918 37 R CA -0.109 56.068 56.100 0.127 0.000 1.069 37 R CB -0.243 30.118 30.300 0.101 0.000 1.194 37 R HN 0.302 nan 8.270 nan 0.000 0.534 38 C N -0.769 118.654 119.300 0.206 0.000 3.285 38 C HA 0.784 5.245 4.460 0.001 0.000 0.325 38 C C -1.690 173.404 174.990 0.174 0.000 1.304 38 C CA -1.304 57.838 59.018 0.207 0.000 1.319 38 C CB 1.529 29.414 27.740 0.241 0.000 1.640 38 C HN 0.311 nan 8.230 nan 0.000 0.477 39 L N 2.337 123.658 121.223 0.163 0.000 2.410 39 L HA 0.857 5.198 4.340 0.001 0.000 0.270 39 L C -0.073 176.950 176.870 0.256 0.000 0.983 39 L CA -0.274 54.655 54.840 0.149 0.000 0.822 39 L CB 1.715 43.801 42.059 0.045 0.000 1.285 39 L HN 1.374 nan 8.230 nan 0.000 0.409 40 A N 4.566 127.554 122.820 0.280 0.000 2.331 40 A HA 0.881 5.202 4.320 0.001 0.000 0.320 40 A C -1.221 176.539 177.584 0.293 0.000 1.138 40 A CA -0.336 51.852 52.037 0.252 0.000 0.790 40 A CB 0.544 19.653 19.000 0.180 0.000 1.206 40 A HN 0.767 nan 8.150 nan 0.000 0.470 41 F N -0.378 119.543 119.950 -0.049 0.000 2.711 41 F HA 0.539 5.066 4.527 0.001 0.000 0.313 41 F C -0.508 175.255 175.800 -0.062 0.000 1.141 41 F CA -1.188 56.779 58.000 -0.054 0.000 0.941 41 F CB 0.655 39.615 39.000 -0.066 0.000 1.349 41 F HN 0.576 nan 8.300 nan 0.000 0.464 42 H N 0.967 120.067 119.070 0.051 0.000 2.690 42 H HA 0.125 4.682 4.556 0.001 0.000 0.365 42 H C -0.870 174.364 175.328 -0.157 0.000 1.142 42 H CA 0.322 56.356 56.048 -0.024 0.000 1.417 42 H CB 1.249 31.035 29.762 0.040 0.000 1.446 42 H HN 0.611 nan 8.280 nan 0.000 0.599 43 D N 2.377 122.683 120.400 -0.155 0.000 2.249 43 D HA 0.025 4.666 4.640 0.001 0.000 0.246 43 D C 1.588 177.860 176.300 -0.046 0.000 1.114 43 D CA -0.419 53.429 54.000 -0.255 0.000 0.854 43 D CB 0.966 41.383 40.800 -0.639 0.000 1.132 43 D HN 0.544 nan 8.370 nan 0.000 0.461 44 I N 0.903 121.490 120.570 0.030 0.000 2.335 44 I HA -0.157 4.014 4.170 0.001 0.000 0.251 44 I C 0.759 176.900 176.117 0.039 0.000 1.129 44 I CA 0.648 61.984 61.300 0.060 0.000 1.402 44 I CB -0.212 37.834 38.000 0.077 0.000 1.069 44 I HN 0.028 nan 8.210 nan 0.000 0.424 45 S N 3.596 119.305 115.700 0.016 0.000 2.912 45 S HA 0.360 4.831 4.470 0.001 0.000 0.184 45 S C -2.235 172.399 174.600 0.057 0.000 1.390 45 S CA -1.159 57.065 58.200 0.040 0.000 1.088 45 S CB -0.205 63.023 63.200 0.046 0.000 1.284 45 S HN 0.280 nan 8.310 nan 0.000 0.502 46 P HA 0.044 nan 4.420 nan 0.000 0.265 46 P C -0.090 177.379 177.300 0.281 0.000 1.187 46 P CA 0.087 63.311 63.100 0.206 0.000 0.766 46 P CB 0.729 32.533 31.700 0.173 0.000 0.820 47 Q N 0.248 120.315 119.800 0.445 0.000 2.217 47 Q HA 0.393 4.734 4.340 0.001 0.000 0.217 47 Q C 0.452 176.471 176.000 0.032 0.000 0.844 47 Q CA 0.096 55.987 55.803 0.148 0.000 0.957 47 Q CB 1.114 29.859 28.738 0.012 0.000 1.127 47 Q HN 0.618 nan 8.270 nan 0.000 0.503 48 A N 0.300 123.157 122.820 0.062 0.000 2.609 48 A HA 0.578 4.899 4.320 0.001 0.000 0.291 48 A C -2.303 175.336 177.584 0.092 0.000 1.096 48 A CA -1.098 50.960 52.037 0.034 0.000 0.684 48 A CB 0.812 19.791 19.000 -0.035 0.000 1.282 48 A HN -0.202 nan 8.150 nan 0.000 0.412 49 P HA -0.003 nan 4.420 nan 0.000 0.221 49 P C 0.179 177.558 177.300 0.133 0.000 1.145 49 P CA 1.600 64.755 63.100 0.092 0.000 0.795 49 P CB 0.209 31.950 31.700 0.068 0.000 0.775 50 T N -0.624 114.017 114.554 0.144 0.000 2.906 50 T HA 0.260 4.611 4.350 0.001 0.000 0.302 50 T C -1.122 173.711 174.700 0.221 0.000 1.002 50 T CA -0.447 61.776 62.100 0.206 0.000 0.988 50 T CB 0.451 69.432 68.868 0.187 0.000 0.972 50 T HN 0.068 nan 8.240 nan 0.000 0.447 51 H N 3.966 123.107 119.070 0.120 0.000 3.177 51 H HA 0.527 5.083 4.556 0.001 0.000 0.314 51 H C -1.253 174.063 175.328 -0.021 0.000 1.059 51 H CA -1.114 54.938 56.048 0.007 0.000 1.515 51 H CB 0.529 30.306 29.762 0.025 0.000 1.672 51 H HN 0.589 nan 8.280 nan 0.000 0.514 52 F N 3.380 123.285 119.950 -0.075 0.000 2.654 52 F HA 0.705 5.232 4.527 0.001 0.000 0.334 52 F C -1.892 173.683 175.800 -0.374 0.000 1.078 52 F CA -1.258 56.511 58.000 -0.384 0.000 0.986 52 F CB 1.200 39.872 39.000 -0.546 0.000 1.362 52 F HN 0.151 nan 8.300 nan 0.000 0.498 53 L N 1.422 122.356 121.223 -0.480 0.000 2.323 53 L HA 0.827 5.167 4.340 0.001 0.000 0.265 53 L C -1.244 175.433 176.870 -0.322 0.000 1.012 53 L CA -1.435 53.042 54.840 -0.606 0.000 0.820 53 L CB 2.103 43.532 42.059 -1.051 0.000 1.334 53 L HN 0.543 nan 8.230 nan 0.000 0.427 54 V N 3.017 122.812 119.914 -0.199 0.000 2.488 54 V HA 0.468 4.589 4.120 0.001 0.000 0.293 54 V C -0.285 175.814 176.094 0.009 0.000 1.027 54 V CA -0.421 61.868 62.300 -0.019 0.000 0.862 54 V CB 1.954 33.787 31.823 0.017 0.000 1.008 54 V HN 0.639 nan 8.190 nan 0.000 0.428 55 I N 2.956 123.576 120.570 0.083 0.000 2.740 55 I HA 0.809 4.980 4.170 0.001 0.000 0.303 55 I C -2.659 173.595 176.117 0.229 0.000 1.044 55 I CA -2.727 58.672 61.300 0.166 0.000 1.064 55 I CB 2.968 41.039 38.000 0.117 0.000 1.249 55 I HN 0.331 nan 8.210 nan 0.000 0.433 56 P HA 0.168 nan 4.420 nan 0.000 0.274 56 P C -0.423 177.072 177.300 0.326 0.000 1.231 56 P CA -0.349 62.902 63.100 0.253 0.000 0.790 56 P CB 1.102 32.901 31.700 0.165 0.000 0.951 57 K N 0.717 121.248 120.400 0.218 0.000 2.228 57 K HA -0.030 4.290 4.320 0.001 0.000 0.202 57 K C 0.988 177.723 176.600 0.224 0.000 1.051 57 K CA 0.726 57.132 56.287 0.198 0.000 0.960 57 K CB -0.015 32.560 32.500 0.124 0.000 0.743 57 K HN 0.435 nan 8.250 nan 0.000 0.458 58 K N 2.424 122.923 120.400 0.165 0.000 2.378 58 K HA -0.055 4.266 4.320 0.001 0.000 0.288 58 K C -0.152 176.477 176.600 0.048 0.000 1.057 58 K CA -0.032 56.326 56.287 0.119 0.000 0.971 58 K CB 0.264 32.813 32.500 0.081 0.000 0.975 58 K HN 0.035 nan 8.250 nan 0.000 0.475 59 H N 6.679 125.728 119.070 -0.034 0.000 3.629 59 H HA 0.028 4.585 4.556 0.001 0.000 0.245 59 H C -0.624 174.591 175.328 -0.188 0.000 1.599 59 H CA 0.208 56.144 56.048 -0.187 0.000 1.557 59 H CB -0.655 29.113 29.762 0.010 0.000 1.823 59 H HN 0.485 nan 8.280 nan 0.000 0.614 60 I N 4.131 124.535 120.570 -0.276 0.000 2.291 60 I HA -0.075 4.096 4.170 0.001 0.000 0.292 60 I C 1.788 177.784 176.117 -0.202 0.000 1.064 60 I CA -0.239 60.995 61.300 -0.110 0.000 1.269 60 I CB 1.221 39.178 38.000 -0.071 0.000 1.418 60 I HN 0.481 nan 8.210 nan 0.000 0.485 61 S N 4.993 120.684 115.700 -0.016 0.000 2.387 61 S HA -0.196 4.274 4.470 0.001 0.000 0.230 61 S C 0.595 175.274 174.600 0.132 0.000 1.035 61 S CA 0.876 59.127 58.200 0.083 0.000 1.014 61 S CB -0.252 63.095 63.200 0.246 0.000 0.836 61 S HN 0.795 nan 8.310 nan 0.000 0.466 62 Q N -1.799 118.048 119.800 0.077 0.000 2.647 62 Q HA 0.483 4.823 4.340 0.001 0.000 0.283 62 Q C 0.147 176.156 176.000 0.015 0.000 0.943 62 Q CA -0.771 55.057 55.803 0.041 0.000 0.813 62 Q CB 0.567 29.393 28.738 0.148 0.000 1.477 62 Q HN 0.052 nan 8.270 nan 0.000 0.393 63 I N 2.245 122.806 120.570 -0.014 0.000 2.208 63 I HA -0.285 3.886 4.170 0.001 0.000 0.245 63 I C 2.274 178.399 176.117 0.014 0.000 1.097 63 I CA 2.733 64.029 61.300 -0.007 0.000 1.363 63 I CB -0.132 37.856 38.000 -0.019 0.000 1.051 63 I HN 0.852 nan 8.210 nan 0.000 0.413 64 S N -0.299 115.416 115.700 0.026 0.000 2.465 64 S HA -0.133 4.338 4.470 0.001 0.000 0.241 64 S C 1.762 176.384 174.600 0.037 0.000 1.000 64 S CA 1.205 59.425 58.200 0.034 0.000 0.964 64 S CB -1.191 62.037 63.200 0.046 0.000 0.763 64 S HN 0.478 nan 8.310 nan 0.000 0.512 65 V N -1.926 118.014 119.914 0.043 0.000 3.621 65 V HA 0.669 4.790 4.120 0.001 0.000 0.285 65 V C 0.775 176.889 176.094 0.033 0.000 1.346 65 V CA -0.269 62.055 62.300 0.041 0.000 1.104 65 V CB -0.906 30.950 31.823 0.054 0.000 0.913 65 V HN 0.565 nan 8.190 nan 0.000 0.432 66 A N 2.739 125.575 122.820 0.027 0.000 2.515 66 A HA 0.333 4.654 4.320 0.001 0.000 0.263 66 A C 0.747 178.345 177.584 0.022 0.000 1.096 66 A CA 0.047 52.098 52.037 0.023 0.000 0.769 66 A CB -0.402 18.609 19.000 0.019 0.000 1.040 66 A HN 0.824 nan 8.150 nan 0.000 0.505 67 E N 2.443 122.657 120.200 0.023 0.000 2.392 67 E HA 0.046 4.397 4.350 0.001 0.000 0.256 67 E C -0.628 175.984 176.600 0.020 0.000 1.145 67 E CA -0.440 55.972 56.400 0.021 0.000 0.929 67 E CB 0.479 30.191 29.700 0.020 0.000 0.998 67 E HN 0.561 nan 8.360 nan 0.000 0.442 68 D N 1.007 121.418 120.400 0.018 0.000 2.182 68 D HA -0.167 4.474 4.640 0.001 0.000 0.201 68 D C 1.079 177.390 176.300 0.019 0.000 0.986 68 D CA 1.153 55.163 54.000 0.017 0.000 0.847 68 D CB -0.185 40.624 40.800 0.015 0.000 0.942 68 D HN 0.440 nan 8.370 nan 0.000 0.467 69 D N 0.628 121.039 120.400 0.018 0.000 2.218 69 D HA -0.112 4.528 4.640 0.001 0.000 0.204 69 D C 1.010 177.323 176.300 0.023 0.000 0.976 69 D CA 0.682 54.694 54.000 0.019 0.000 0.853 69 D CB -0.132 40.679 40.800 0.018 0.000 0.939 69 D HN 0.244 nan 8.370 nan 0.000 0.481 70 D N 0.702 121.118 120.400 0.026 0.000 2.378 70 D HA -0.091 4.549 4.640 0.001 0.000 0.227 70 D C 1.759 178.080 176.300 0.035 0.000 1.012 70 D CA 0.208 54.227 54.000 0.031 0.000 0.905 70 D CB 0.063 40.880 40.800 0.029 0.000 0.895 70 D HN 0.449 nan 8.370 nan 0.000 0.532 71 E N 0.754 120.973 120.200 0.031 0.000 2.021 71 E HA -0.195 4.155 4.350 0.001 0.000 0.200 71 E C 1.825 178.450 176.600 0.042 0.000 1.015 71 E CA 1.735 58.154 56.400 0.032 0.000 0.824 71 E CB 0.157 29.873 29.700 0.026 0.000 0.762 71 E HN -0.015 nan 8.360 nan 0.000 0.454 72 S N 0.820 116.544 115.700 0.039 0.000 2.368 72 S HA -0.248 4.222 4.470 0.001 0.000 0.226 72 S C 1.889 176.537 174.600 0.080 0.000 1.044 72 S CA 1.398 59.625 58.200 0.046 0.000 1.062 72 S CB -0.661 62.553 63.200 0.024 0.000 0.931 72 S HN 0.322 nan 8.310 nan 0.000 0.440 73 L N 2.020 123.287 121.223 0.075 0.000 1.978 73 L HA -0.139 4.201 4.340 0.001 0.000 0.218 73 L C 2.118 179.070 176.870 0.137 0.000 1.075 73 L CA 1.735 56.643 54.840 0.113 0.000 0.767 73 L CB -0.878 41.231 42.059 0.083 0.000 0.890 73 L HN 0.326 nan 8.230 nan 0.000 0.434 74 L N -0.980 120.295 121.223 0.087 0.000 2.043 74 L HA -0.197 4.143 4.340 0.001 0.000 0.212 74 L C 2.503 179.411 176.870 0.062 0.000 1.075 74 L CA 1.527 56.406 54.840 0.065 0.000 0.752 74 L CB -1.526 40.558 42.059 0.043 0.000 0.891 74 L HN 0.522 nan 8.230 nan 0.000 0.432 75 G N -1.803 107.040 108.800 0.072 0.000 2.408 75 G HA2 -0.278 3.682 3.960 0.001 0.000 0.217 75 G HA3 -0.278 3.682 3.960 0.001 0.000 0.217 75 G C 1.471 176.419 174.900 0.081 0.000 1.150 75 G CA 0.567 45.705 45.100 0.064 0.000 0.776 75 G HN 0.458 nan 8.290 nan 0.000 0.542 76 H N 0.548 119.634 119.070 0.026 0.000 2.390 76 H HA -0.038 4.518 4.556 0.001 0.000 0.298 76 H C 2.529 177.874 175.328 0.028 0.000 1.106 76 H CA 1.216 57.281 56.048 0.029 0.000 1.297 76 H CB -0.013 29.775 29.762 0.044 0.000 1.375 76 H HN 0.275 nan 8.280 nan 0.000 0.509 77 L N 0.029 121.221 121.223 -0.051 0.000 2.012 77 L HA -0.259 4.082 4.340 0.001 0.000 0.210 77 L C 2.933 179.747 176.870 -0.093 0.000 1.073 77 L CA 1.358 56.153 54.840 -0.075 0.000 0.748 77 L CB -0.480 41.584 42.059 0.008 0.000 0.891 77 L HN 0.348 nan 8.230 nan 0.000 0.431 78 M N -0.637 118.934 119.600 -0.048 0.000 2.117 78 M HA -0.211 4.269 4.480 0.001 0.000 0.262 78 M C 2.297 178.568 176.300 -0.049 0.000 1.065 78 M CA 1.554 56.837 55.300 -0.029 0.000 1.114 78 M CB -0.255 32.349 32.600 0.007 0.000 1.361 78 M HN 0.166 nan 8.290 nan 0.000 0.408 79 I N -0.273 120.251 120.570 -0.077 0.000 2.113 79 I HA -0.209 3.962 4.170 0.001 0.000 0.238 79 I C 2.452 178.463 176.117 -0.176 0.000 1.070 79 I CA 1.417 62.663 61.300 -0.090 0.000 1.332 79 I CB -1.329 36.635 38.000 -0.060 0.000 1.044 79 I HN 0.119 nan 8.210 nan 0.000 0.402 80 V N 1.531 121.256 119.914 -0.315 0.000 2.392 80 V HA -0.231 3.890 4.120 0.001 0.000 0.249 80 V C 2.722 178.676 176.094 -0.233 0.000 1.059 80 V CA 2.050 64.111 62.300 -0.398 0.000 1.051 80 V CB -1.626 29.925 31.823 -0.453 0.000 0.658 80 V HN 0.548 nan 8.190 nan 0.000 0.455 81 G N 1.077 109.804 108.800 -0.121 0.000 2.459 81 G HA2 -0.359 3.602 3.960 0.001 0.000 0.217 81 G HA3 -0.359 3.602 3.960 0.001 0.000 0.217 81 G C 1.514 176.373 174.900 -0.067 0.000 1.183 81 G CA 1.325 46.411 45.100 -0.024 0.000 0.776 81 G HN 0.650 nan 8.290 nan 0.000 0.552 82 K N 0.714 121.076 120.400 -0.062 0.000 2.063 82 K HA -0.014 4.307 4.320 0.001 0.000 0.208 82 K C 2.256 178.833 176.600 -0.038 0.000 1.048 82 K CA 1.712 58.004 56.287 0.009 0.000 0.928 82 K CB -0.278 32.292 32.500 0.118 0.000 0.713 82 K HN 0.283 nan 8.250 nan 0.000 0.442 83 K N 0.271 120.611 120.400 -0.100 0.000 2.026 83 K HA -0.100 4.221 4.320 0.001 0.000 0.208 83 K C 2.247 178.747 176.600 -0.167 0.000 1.048 83 K CA 1.719 57.920 56.287 -0.142 0.000 0.929 83 K CB -0.449 31.910 32.500 -0.235 0.000 0.713 83 K HN 0.246 nan 8.250 nan 0.000 0.439 84 C N 0.567 119.736 119.300 -0.218 0.000 2.411 84 C HA -0.113 4.347 4.460 0.001 0.000 0.279 84 C C 2.858 177.696 174.990 -0.253 0.000 1.288 84 C CA 0.796 59.630 59.018 -0.308 0.000 1.764 84 C CB -0.955 26.488 27.740 -0.496 0.000 1.974 84 C HN 0.546 nan 8.230 nan 0.000 0.498 85 A N 0.500 123.259 122.820 -0.101 0.000 1.902 85 A HA 0.049 4.369 4.320 0.001 0.000 0.217 85 A C 2.379 179.948 177.584 -0.024 0.000 1.181 85 A CA 2.088 54.069 52.037 -0.092 0.000 0.623 85 A CB -0.896 17.829 19.000 -0.458 0.000 0.818 85 A HN 0.567 nan 8.150 nan 0.000 0.443 86 A N 0.093 122.904 122.820 -0.014 0.000 1.877 86 A HA -0.185 4.135 4.320 0.001 0.000 0.216 86 A C 1.768 179.340 177.584 -0.019 0.000 1.186 86 A CA 1.896 53.939 52.037 0.010 0.000 0.620 86 A CB -0.612 18.391 19.000 0.006 0.000 0.822 86 A HN 0.460 nan 8.150 nan 0.000 0.443 87 D N 0.111 120.475 120.400 -0.060 0.000 2.144 87 D HA -0.087 4.554 4.640 0.001 0.000 0.199 87 D C 1.694 177.965 176.300 -0.048 0.000 0.984 87 D CA 0.884 54.849 54.000 -0.057 0.000 0.834 87 D CB -0.303 40.447 40.800 -0.084 0.000 0.955 87 D HN 0.436 nan 8.370 nan 0.000 0.465 88 L N -0.393 120.788 121.223 -0.071 0.000 2.610 88 L HA 0.111 4.451 4.340 0.001 0.000 0.232 88 L C 1.458 178.334 176.870 0.009 0.000 1.149 88 L CA 0.487 55.302 54.840 -0.041 0.000 0.872 88 L CB -0.307 41.700 42.059 -0.086 0.000 0.992 88 L HN 0.138 nan 8.230 nan 0.000 0.447 89 G N 0.604 109.413 108.800 0.015 0.000 2.148 89 G HA2 -0.298 3.663 3.960 0.001 0.000 0.254 89 G HA3 -0.298 3.663 3.960 0.001 0.000 0.254 89 G C 0.375 175.310 174.900 0.059 0.000 0.981 89 G CA -0.158 44.962 45.100 0.034 0.000 0.670 89 G HN 0.313 nan 8.290 nan 0.000 0.528 90 L N 1.773 123.048 121.223 0.088 0.000 2.530 90 L HA 0.129 4.470 4.340 0.001 0.000 0.247 90 L C 1.830 178.788 176.870 0.147 0.000 1.416 90 L CA 0.158 55.080 54.840 0.138 0.000 1.202 90 L CB -0.420 41.763 42.059 0.205 0.000 1.415 90 L HN 0.423 nan 8.230 nan 0.000 0.443 91 N N 0.356 119.105 118.700 0.082 0.000 2.494 91 N HA -0.162 4.578 4.740 0.001 0.000 0.182 91 N C 1.166 176.689 175.510 0.022 0.000 1.076 91 N CA 0.847 53.927 53.050 0.051 0.000 0.908 91 N CB 0.059 38.564 38.487 0.031 0.000 0.967 91 N HN 0.388 nan 8.380 nan 0.000 0.449 92 K N -0.359 120.055 120.400 0.024 0.000 2.404 92 K HA 0.253 4.574 4.320 0.001 0.000 0.194 92 K C 0.254 176.834 176.600 -0.034 0.000 1.023 92 K CA 0.295 56.578 56.287 -0.007 0.000 1.094 92 K CB 0.257 32.756 32.500 -0.002 0.000 0.841 92 K HN 0.383 nan 8.250 nan 0.000 0.523 93 G N 0.639 109.425 108.800 -0.023 0.000 2.422 93 G HA2 -0.101 3.859 3.960 0.001 0.000 0.607 93 G HA3 -0.101 3.859 3.960 0.001 0.000 0.607 93 G C -1.533 173.385 174.900 0.030 0.000 1.270 93 G CA -0.579 44.444 45.100 -0.128 0.000 0.992 93 G HN 0.175 nan 8.290 nan 0.000 0.499 94 Y N -3.100 117.170 120.300 -0.050 0.000 2.851 94 Y HA 0.834 5.384 4.550 0.001 0.000 0.359 94 Y C -0.896 174.961 175.900 -0.073 0.000 1.231 94 Y CA -0.802 57.263 58.100 -0.059 0.000 1.106 94 Y CB 0.712 39.147 38.460 -0.041 0.000 1.409 94 Y HN 1.028 nan 8.280 nan 0.000 0.454 95 R N 2.228 122.854 120.500 0.210 0.000 2.561 95 R HA 0.765 5.106 4.340 0.001 0.000 0.297 95 R C -1.687 174.683 176.300 0.116 0.000 0.969 95 R CA -0.857 55.310 56.100 0.111 0.000 0.879 95 R CB 1.585 31.904 30.300 0.032 0.000 1.178 95 R HN 0.910 nan 8.270 nan 0.000 0.445 96 M N 3.983 123.654 119.600 0.118 0.000 2.300 96 M HA 0.432 4.912 4.480 0.001 0.000 0.348 96 M C -1.056 175.277 176.300 0.054 0.000 1.151 96 M CA -0.995 54.342 55.300 0.062 0.000 1.046 96 M CB 2.146 34.795 32.600 0.082 0.000 1.647 96 M HN 0.271 nan 8.290 nan 0.000 0.451 97 V N 3.583 123.538 119.914 0.069 0.000 2.668 97 V HA 0.480 4.601 4.120 0.001 0.000 0.304 97 V C -0.811 175.376 176.094 0.155 0.000 1.071 97 V CA -0.791 61.556 62.300 0.079 0.000 0.894 97 V CB 2.395 34.217 31.823 -0.001 0.000 1.008 97 V HN 0.625 nan 8.190 nan 0.000 0.425 98 V N 4.361 124.318 119.914 0.071 0.000 2.409 98 V HA 0.509 4.630 4.120 0.001 0.000 0.291 98 V C -0.323 175.766 176.094 -0.008 0.000 1.020 98 V CA -0.799 61.514 62.300 0.022 0.000 0.848 98 V CB 1.869 33.681 31.823 -0.019 0.000 0.990 98 V HN 0.833 nan 8.190 nan 0.000 0.430 99 N N 3.409 122.087 118.700 -0.036 0.000 2.438 99 N HA 0.429 5.170 4.740 0.001 0.000 0.282 99 N C -0.462 174.991 175.510 -0.096 0.000 1.037 99 N CA -0.433 52.588 53.050 -0.049 0.000 0.942 99 N CB 2.050 40.533 38.487 -0.007 0.000 1.136 99 N HN 0.790 nan 8.380 nan 0.000 0.481 100 E N 1.226 121.391 120.200 -0.059 0.000 2.176 100 E HA 0.566 4.916 4.350 0.001 0.000 0.267 100 E C 0.685 177.276 176.600 -0.015 0.000 0.893 100 E CA -0.571 55.801 56.400 -0.046 0.000 0.761 100 E CB 0.785 30.477 29.700 -0.015 0.000 1.133 100 E HN 0.692 nan 8.360 nan 0.000 0.409 101 G N 3.035 111.837 108.800 0.004 0.000 2.574 101 G HA2 -0.413 3.547 3.960 0.001 0.000 0.295 101 G HA3 -0.413 3.547 3.960 0.001 0.000 0.295 101 G C 1.079 176.028 174.900 0.081 0.000 1.300 101 G CA 0.327 45.497 45.100 0.116 0.000 0.944 101 G HN 0.706 nan 8.290 nan 0.000 0.551 102 S N -0.745 115.018 115.700 0.105 0.000 2.354 102 S HA -0.136 4.335 4.470 0.001 0.000 0.219 102 S C 1.960 176.579 174.600 0.033 0.000 1.035 102 S CA 2.120 60.362 58.200 0.071 0.000 1.037 102 S CB -0.495 62.744 63.200 0.066 0.000 0.956 102 S HN 0.601 nan 8.310 nan 0.000 0.428 103 D N 0.313 120.725 120.400 0.021 0.000 2.263 103 D HA -0.002 4.638 4.640 0.001 0.000 0.208 103 D C 1.809 178.104 176.300 -0.009 0.000 0.971 103 D CA 1.004 55.005 54.000 0.002 0.000 0.867 103 D CB -0.706 40.092 40.800 -0.004 0.000 0.929 103 D HN 0.542 nan 8.370 nan 0.000 0.492 104 G N -0.200 108.597 108.800 -0.005 0.000 2.650 104 G HA2 0.143 4.104 3.960 0.001 0.000 0.214 104 G HA3 0.143 4.104 3.960 0.001 0.000 0.214 104 G C 1.209 176.097 174.900 -0.020 0.000 1.136 104 G CA 0.459 45.547 45.100 -0.019 0.000 0.789 104 G HN 0.405 nan 8.290 nan 0.000 0.536 105 G N -0.354 108.442 108.800 -0.006 0.000 2.246 105 G HA2 -0.301 3.659 3.960 0.001 0.000 0.273 105 G HA3 -0.301 3.659 3.960 0.001 0.000 0.273 105 G C 0.185 175.090 174.900 0.009 0.000 1.055 105 G CA 0.424 45.525 45.100 0.001 0.000 0.851 105 G HN 0.734 nan 8.290 nan 0.000 0.500 106 Q N 0.339 120.124 119.800 -0.024 0.000 2.286 106 Q HA 0.439 4.779 4.340 0.001 0.000 0.265 106 Q C 1.772 177.739 176.000 -0.055 0.000 1.080 106 Q CA 0.437 56.192 55.803 -0.081 0.000 0.906 106 Q CB 0.295 28.855 28.738 -0.297 0.000 1.227 106 Q HN 0.640 nan 8.270 nan 0.000 0.409 107 S N 2.426 118.158 115.700 0.054 0.000 2.436 107 S HA 0.069 4.540 4.470 0.001 0.000 0.228 107 S C 0.553 175.123 174.600 -0.050 0.000 1.014 107 S CA -0.022 58.192 58.200 0.024 0.000 0.950 107 S CB 0.512 63.741 63.200 0.049 0.000 0.784 107 S HN 0.352 nan 8.310 nan 0.000 0.504 108 V N 1.312 121.183 119.914 -0.071 0.000 2.686 108 V HA 0.342 4.462 4.120 0.001 0.000 0.306 108 V C -1.331 174.671 176.094 -0.154 0.000 1.065 108 V CA -0.897 61.288 62.300 -0.192 0.000 0.894 108 V CB 1.569 32.969 31.823 -0.705 0.000 1.004 108 V HN 0.340 nan 8.190 nan 0.000 0.424 109 Y N 4.189 124.501 120.300 0.021 0.000 3.028 109 Y HA 0.280 4.830 4.550 0.001 0.000 0.381 109 Y C 0.549 176.464 175.900 0.025 0.000 1.139 109 Y CA 0.413 58.541 58.100 0.048 0.000 2.013 109 Y CB -0.464 38.024 38.460 0.046 0.000 2.146 109 Y HN 0.700 nan 8.280 nan 0.000 0.412 110 H N -1.353 117.714 119.070 -0.005 0.000 3.240 110 H HA 0.375 4.931 4.556 0.001 0.000 0.329 110 H C -1.023 174.401 175.328 0.160 0.000 1.024 110 H CA -0.872 55.164 56.048 -0.020 0.000 1.487 110 H CB 0.639 30.436 29.762 0.059 0.000 1.909 110 H HN 0.013 nan 8.280 nan 0.000 0.465 111 V N 6.256 126.219 119.914 0.083 0.000 2.790 111 V HA -0.026 4.095 4.120 0.001 0.000 0.304 111 V C 0.332 176.592 176.094 0.275 0.000 1.142 111 V CA 1.089 63.427 62.300 0.064 0.000 1.282 111 V CB -0.350 31.465 31.823 -0.015 0.000 0.877 111 V HN 0.854 nan 8.190 nan 0.000 0.504 112 H N 3.355 122.489 119.070 0.106 0.000 3.029 112 H HA 0.544 5.101 4.556 0.001 0.000 0.358 112 H C -1.535 173.714 175.328 -0.133 0.000 1.129 112 H CA -1.226 54.816 56.048 -0.011 0.000 1.230 112 H CB 1.649 31.407 29.762 -0.006 0.000 1.827 112 H HN 0.512 nan 8.280 nan 0.000 0.530 113 L N 3.939 125.113 121.223 -0.082 0.000 2.275 113 L HA 0.308 4.648 4.340 0.001 0.000 0.288 113 L C -0.366 176.363 176.870 -0.234 0.000 1.046 113 L CA -0.225 54.549 54.840 -0.109 0.000 0.805 113 L CB 0.679 42.690 42.059 -0.081 0.000 1.193 113 L HN 0.661 nan 8.230 nan 0.000 0.426 114 H N 4.120 123.152 119.070 -0.063 0.000 2.482 114 H HA 0.632 5.188 4.556 0.001 0.000 0.344 114 H C -1.028 174.124 175.328 -0.293 0.000 1.151 114 H CA -0.609 55.376 56.048 -0.106 0.000 1.300 114 H CB 1.936 31.721 29.762 0.038 0.000 1.494 114 H HN 0.413 nan 8.280 nan 0.000 0.542 115 V N 4.253 123.926 119.914 -0.403 0.000 2.610 115 V HA 0.162 4.282 4.120 0.001 0.000 0.298 115 V C -1.026 174.767 176.094 -0.503 0.000 1.067 115 V CA -0.750 61.174 62.300 -0.625 0.000 0.894 115 V CB 1.444 32.512 31.823 -1.259 0.000 1.015 115 V HN 0.351 nan 8.190 nan 0.000 0.432 116 L N 3.792 124.861 121.223 -0.257 0.000 2.354 116 L HA 1.088 5.428 4.340 0.001 0.000 0.269 116 L C 0.573 177.432 176.870 -0.020 0.000 1.005 116 L CA -0.100 54.637 54.840 -0.172 0.000 0.819 116 L CB 1.757 43.645 42.059 -0.284 0.000 1.311 116 L HN 0.787 nan 8.230 nan 0.000 0.423 117 G N -1.102 107.714 108.800 0.027 0.000 2.682 117 G HA2 0.559 4.519 3.960 0.001 0.000 0.303 117 G HA3 0.559 4.519 3.960 0.001 0.000 0.303 117 G C 0.117 175.051 174.900 0.058 0.000 1.341 117 G CA 0.019 45.166 45.100 0.077 0.000 0.784 117 G HN 1.089 nan 8.290 nan 0.000 0.497 118 G N -1.057 107.778 108.800 0.058 0.000 2.159 118 G HA2 0.076 4.036 3.960 0.001 0.000 0.256 118 G HA3 0.076 4.036 3.960 0.001 0.000 0.256 118 G C 0.288 175.204 174.900 0.027 0.000 0.977 118 G CA 1.583 46.711 45.100 0.047 0.000 0.652 118 G HN 1.756 nan 8.290 nan 0.000 0.531 119 R N -2.312 118.192 120.500 0.006 0.000 2.774 119 R HA 0.602 4.942 4.340 0.001 0.000 0.279 119 R C -0.936 175.326 176.300 -0.063 0.000 1.022 119 R CA -0.972 55.120 56.100 -0.014 0.000 0.855 119 R CB 0.265 30.565 30.300 -0.000 0.000 1.279 119 R HN 0.182 nan 8.270 nan 0.000 0.485 120 Q N 1.819 121.556 119.800 -0.104 0.000 2.286 120 Q HA 0.249 4.589 4.340 0.001 0.000 0.267 120 Q C -0.611 175.135 176.000 -0.423 0.000 1.028 120 Q CA 0.096 55.771 55.803 -0.213 0.000 0.901 120 Q CB 0.837 29.459 28.738 -0.194 0.000 1.183 120 Q HN 0.501 nan 8.270 nan 0.000 0.392 121 M N 3.146 122.558 119.600 -0.313 0.000 2.247 121 M HA 0.268 4.748 4.480 0.001 0.000 0.326 121 M C -0.314 175.755 176.300 -0.385 0.000 1.134 121 M CA 0.080 55.213 55.300 -0.279 0.000 1.136 121 M CB 0.558 33.100 32.600 -0.097 0.000 1.454 121 M HN 0.733 nan 8.290 nan 0.000 0.467 122 H N -0.934 118.201 119.070 0.108 0.000 2.754 122 H HA 0.537 5.093 4.556 0.001 0.000 0.352 122 H C -1.297 174.240 175.328 0.348 0.000 1.213 122 H CA -0.601 55.544 56.048 0.162 0.000 1.244 122 H CB 1.991 31.809 29.762 0.093 0.000 1.843 122 H HN 0.639 nan 8.280 nan 0.000 0.587 123 W N 3.036 124.415 121.300 0.130 0.000 2.781 123 W HA 0.273 4.933 4.660 0.001 0.000 0.333 123 W C -2.177 174.364 176.519 0.037 0.000 1.047 123 W CA -1.796 55.581 57.345 0.052 0.000 1.236 123 W CB 1.733 31.209 29.460 0.027 0.000 1.394 123 W HN 0.593 nan 8.180 nan 0.000 0.466 124 P HA 0.184 nan 4.420 nan 0.000 0.273 124 P C -2.527 174.529 177.300 -0.407 0.000 1.250 124 P CA -0.701 61.901 63.100 -0.829 0.000 0.793 124 P CB 0.756 32.066 31.700 -0.651 0.000 1.011 125 P HA 0.235 nan 4.420 nan 0.000 0.214 125 P C 0.019 177.224 177.300 -0.158 0.000 1.849 125 P CA 0.348 63.366 63.100 -0.138 0.000 1.022 125 P CB -0.092 31.599 31.700 -0.015 0.000 1.912 126 G N 0.000 108.720 108.800 -0.133 0.000 5.446 126 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 126 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 126 G CA 0.000 45.032 45.100 -0.113 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925