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 3d5i_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALADVcRTKL PSQAQDTLAL IAKNGPYPYN RDGVVFENRE SRLPKKGNGY DATA SEQUENCE YHEFTVVTPG XXDRGTRRVV TGGYGEQYWS PDHYATFQEI DPRc 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.630 177.584 0.076 0.000 1.274 4 A CA 0.000 52.075 52.037 0.064 0.000 0.836 4 A CB 0.000 19.047 19.000 0.079 0.000 0.831 5 L N 0.768 122.053 121.223 0.104 0.000 2.439 5 L HA 0.610 4.950 4.340 0.000 0.000 0.261 5 L C 1.076 178.023 176.870 0.128 0.000 1.153 5 L CA -0.086 54.832 54.840 0.130 0.000 0.808 5 L CB 0.781 42.953 42.059 0.189 0.000 1.126 5 L HN 0.954 nan 8.230 nan 0.000 0.460 6 A N 0.825 123.722 122.820 0.128 0.000 2.483 6 A HA 0.148 4.468 4.320 0.000 0.000 0.238 6 A C -0.336 177.330 177.584 0.137 0.000 1.070 6 A CA -0.277 51.830 52.037 0.117 0.000 0.770 6 A CB -0.075 18.991 19.000 0.110 0.000 1.008 6 A HN 0.699 nan 8.150 nan 0.000 0.497 7 D N 0.049 120.512 120.400 0.105 0.000 2.193 7 D HA 0.492 5.132 4.640 0.000 0.000 0.249 7 D C -0.921 175.432 176.300 0.088 0.000 1.034 7 D CA 0.118 54.174 54.000 0.093 0.000 0.902 7 D CB 1.904 42.742 40.800 0.062 0.000 1.182 7 D HN 0.284 nan 8.370 nan 0.000 0.436 8 V N 1.934 121.896 119.914 0.081 0.000 2.808 8 V HA 0.230 4.350 4.120 0.000 0.000 0.308 8 V C -0.719 175.384 176.094 0.015 0.000 1.099 8 V CA -0.684 61.649 62.300 0.056 0.000 0.920 8 V CB 1.768 33.643 31.823 0.086 0.000 1.014 8 V HN 0.710 nan 8.190 nan 0.000 0.425 9 c N 6.187 124.783 118.600 -0.007 0.000 2.637 9 c HA 0.276 4.846 4.570 0.000 0.000 0.418 9 c C 2.030 176.089 174.090 -0.052 0.000 1.319 9 c CA -0.229 56.087 56.329 -0.023 0.000 1.949 9 c CB 0.454 42.950 42.510 -0.023 0.000 2.639 9 c HN 1.038 nan 8.230 nan 0.000 0.594 10 R N 1.849 122.319 120.500 -0.050 0.000 2.103 10 R HA -0.140 4.200 4.340 0.000 0.000 0.242 10 R C 2.128 178.376 176.300 -0.088 0.000 1.142 10 R CA 2.579 58.637 56.100 -0.070 0.000 0.960 10 R CB -0.886 29.385 30.300 -0.049 0.000 0.858 10 R HN 0.948 nan 8.270 nan 0.000 0.439 11 T N -1.226 113.289 114.554 -0.065 0.000 3.051 11 T HA 0.025 4.375 4.350 0.000 0.000 0.269 11 T C 1.424 176.079 174.700 -0.076 0.000 1.127 11 T CA 0.605 62.667 62.100 -0.064 0.000 1.107 11 T CB 0.049 68.892 68.868 -0.043 0.000 0.898 11 T HN 0.089 nan 8.240 nan 0.000 0.517 12 K N 0.629 120.977 120.400 -0.086 0.000 2.400 12 K HA 0.340 4.660 4.320 0.000 0.000 0.194 12 K C 0.874 177.382 176.600 -0.153 0.000 1.033 12 K CA -0.028 56.204 56.287 -0.091 0.000 1.021 12 K CB -0.139 32.322 32.500 -0.065 0.000 0.808 12 K HN 0.449 nan 8.250 nan 0.000 0.505 13 L N 2.411 123.497 121.223 -0.228 0.000 2.464 13 L HA 0.126 4.466 4.340 0.000 0.000 0.264 13 L C -1.994 174.690 176.870 -0.310 0.000 1.199 13 L CA -1.961 52.635 54.840 -0.407 0.000 0.818 13 L CB -0.257 41.480 42.059 -0.537 0.000 1.102 13 L HN -0.146 nan 8.230 nan 0.000 0.473 14 P HA -0.048 nan 4.420 nan 0.000 0.266 14 P C 0.534 177.740 177.300 -0.156 0.000 1.193 14 P CA 0.010 62.990 63.100 -0.198 0.000 0.770 14 P CB 0.542 32.146 31.700 -0.160 0.000 0.836 15 S N 1.982 117.632 115.700 -0.083 0.000 2.380 15 S HA -0.335 4.135 4.470 0.000 0.000 0.229 15 S C 1.563 176.141 174.600 -0.035 0.000 1.043 15 S CA 1.679 59.848 58.200 -0.053 0.000 1.038 15 S CB -1.017 62.167 63.200 -0.027 0.000 0.872 15 S HN 0.453 nan 8.310 nan 0.000 0.456 16 Q N 1.404 121.195 119.800 -0.016 0.000 2.172 16 Q HA 0.305 4.645 4.340 0.000 0.000 0.200 16 Q C 2.514 178.534 176.000 0.034 0.000 0.964 16 Q CA 1.326 57.148 55.803 0.031 0.000 0.855 16 Q CB -0.643 28.138 28.738 0.072 0.000 0.918 16 Q HN 0.766 nan 8.270 nan 0.000 0.444 17 A N 0.640 123.430 122.820 -0.050 0.000 1.898 17 A HA -0.222 4.098 4.320 0.000 0.000 0.216 17 A C 1.960 179.520 177.584 -0.041 0.000 1.181 17 A CA 1.257 53.254 52.037 -0.067 0.000 0.620 17 A CB -0.351 18.380 19.000 -0.448 0.000 0.819 17 A HN 0.344 nan 8.150 nan 0.000 0.442 18 Q N -0.289 119.463 119.800 -0.080 0.000 2.124 18 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 18 Q C 1.432 177.423 176.000 -0.014 0.000 0.977 18 Q CA 1.380 57.151 55.803 -0.053 0.000 0.850 18 Q CB -0.290 28.408 28.738 -0.067 0.000 0.901 18 Q HN 0.573 nan 8.270 nan 0.000 0.429 19 D N 0.188 120.589 120.400 0.002 0.000 2.104 19 D HA -0.135 4.505 4.640 0.000 0.000 0.194 19 D C 1.901 178.231 176.300 0.050 0.000 0.994 19 D CA 1.639 55.653 54.000 0.024 0.000 0.830 19 D CB -0.360 40.463 40.800 0.039 0.000 0.959 19 D HN 0.197 nan 8.370 nan 0.000 0.452 20 T N 1.314 115.919 114.554 0.085 0.000 2.708 20 T HA -0.090 4.260 4.350 0.000 0.000 0.266 20 T C 2.245 176.979 174.700 0.056 0.000 1.037 20 T CA 0.541 62.715 62.100 0.123 0.000 1.146 20 T CB -0.355 68.625 68.868 0.188 0.000 0.865 20 T HN 0.136 nan 8.240 nan 0.000 0.435 21 L N 0.704 121.945 121.223 0.031 0.000 2.043 21 L HA -0.184 4.156 4.340 0.000 0.000 0.212 21 L C 3.010 179.865 176.870 -0.026 0.000 1.075 21 L CA 1.439 56.275 54.840 -0.007 0.000 0.752 21 L CB -0.676 41.379 42.059 -0.007 0.000 0.891 21 L HN 0.278 nan 8.230 nan 0.000 0.432 22 A N -0.310 122.501 122.820 -0.015 0.000 1.897 22 A HA -0.091 4.229 4.320 0.000 0.000 0.215 22 A C 2.243 179.805 177.584 -0.037 0.000 1.181 22 A CA 0.977 52.998 52.037 -0.026 0.000 0.620 22 A CB -0.505 18.482 19.000 -0.022 0.000 0.821 22 A HN 0.328 nan 8.150 nan 0.000 0.443 23 L N -0.502 120.709 121.223 -0.020 0.000 2.083 23 L HA -0.176 4.164 4.340 0.000 0.000 0.209 23 L C 2.449 179.286 176.870 -0.055 0.000 1.083 23 L CA 1.198 56.005 54.840 -0.056 0.000 0.752 23 L CB -0.485 41.585 42.059 0.018 0.000 0.899 23 L HN 0.393 nan 8.230 nan 0.000 0.433 24 I N -0.140 120.422 120.570 -0.013 0.000 2.226 24 I HA -0.289 3.881 4.170 0.000 0.000 0.245 24 I C 2.761 178.831 176.117 -0.079 0.000 1.100 24 I CA 1.237 62.470 61.300 -0.112 0.000 1.374 24 I CB -0.440 37.348 38.000 -0.353 0.000 1.057 24 I HN 0.190 nan 8.210 nan 0.000 0.413 25 A N 0.352 123.130 122.820 -0.070 0.000 1.972 25 A HA -0.209 4.111 4.320 0.000 0.000 0.219 25 A C 2.235 179.787 177.584 -0.053 0.000 1.169 25 A CA 1.578 53.583 52.037 -0.053 0.000 0.635 25 A CB -0.388 18.586 19.000 -0.043 0.000 0.810 25 A HN 0.346 nan 8.150 nan 0.000 0.446 26 K N -0.455 119.903 120.400 -0.070 0.000 2.426 26 K HA 0.022 4.342 4.320 0.000 0.000 0.193 26 K C -0.344 176.191 176.600 -0.108 0.000 1.028 26 K CA 0.287 56.522 56.287 -0.087 0.000 1.047 26 K CB 0.060 32.496 32.500 -0.107 0.000 0.821 26 K HN 0.554 nan 8.250 nan 0.000 0.513 27 N N 0.972 119.616 118.700 -0.093 0.000 2.725 27 N HA -0.194 4.546 4.740 0.000 0.000 0.251 27 N C 0.340 175.658 175.510 -0.321 0.000 1.031 27 N CA 0.761 53.772 53.050 -0.066 0.000 0.720 27 N CB -1.643 36.847 38.487 0.005 0.000 0.930 27 N HN 0.523 nan 8.380 nan 0.000 0.543 28 G N -0.393 107.960 108.800 -0.745 0.000 2.584 28 G HA2 -0.252 3.709 3.960 0.000 0.000 0.229 28 G HA3 -0.252 3.709 3.960 0.000 0.000 0.229 28 G C -2.596 172.045 174.900 -0.432 0.000 1.320 28 G CA -0.294 44.164 45.100 -1.070 0.000 0.891 28 G HN 0.301 nan 8.290 nan 0.000 0.573 29 P HA 0.416 nan 4.420 nan 0.000 0.267 29 P C -0.580 176.538 177.300 -0.304 0.000 1.200 29 P CA 0.272 63.211 63.100 -0.268 0.000 0.772 29 P CB 0.119 31.755 31.700 -0.107 0.000 0.855 30 Y N 2.548 122.883 120.300 0.058 0.000 2.376 30 Y HA 0.266 4.816 4.550 0.000 0.000 0.325 30 Y C -0.635 175.275 175.900 0.016 0.000 1.199 30 Y CA -1.684 56.467 58.100 0.085 0.000 1.206 30 Y CB 0.399 38.970 38.460 0.184 0.000 1.229 30 Y HN 0.421 nan 8.280 nan 0.000 0.480 31 P HA -0.088 nan 4.420 nan 0.000 0.225 31 P C -0.911 176.158 177.300 -0.386 0.000 1.156 31 P CA 1.318 64.291 63.100 -0.213 0.000 0.787 31 P CB 0.292 31.755 31.700 -0.394 0.000 0.802 32 Y N -0.722 119.674 120.300 0.161 0.000 2.446 32 Y HA 0.302 4.852 4.550 0.000 0.000 0.345 32 Y C 1.574 177.535 175.900 0.101 0.000 0.984 32 Y CA -1.011 57.154 58.100 0.109 0.000 1.058 32 Y CB 0.712 39.226 38.460 0.090 0.000 1.220 32 Y HN -0.340 nan 8.280 nan 0.000 0.455 33 N N 0.844 119.678 118.700 0.222 0.000 2.205 33 N HA -0.137 4.603 4.740 0.000 0.000 0.186 33 N C 1.196 176.777 175.510 0.117 0.000 1.015 33 N CA 1.227 54.364 53.050 0.145 0.000 0.862 33 N CB -0.037 38.516 38.487 0.110 0.000 0.986 33 N HN 0.591 nan 8.380 nan 0.000 0.429 34 R N 0.511 121.085 120.500 0.124 0.000 2.313 34 R HA 0.056 4.396 4.340 0.000 0.000 0.199 34 R C -0.510 175.778 176.300 -0.019 0.000 0.958 34 R CA 0.018 56.149 56.100 0.051 0.000 1.047 34 R CB 0.015 30.342 30.300 0.045 0.000 0.955 34 R HN 0.187 nan 8.270 nan 0.000 0.481 35 D N 0.685 121.093 120.400 0.013 0.000 2.450 35 D HA 0.082 4.722 4.640 0.000 0.000 0.247 35 D C 1.250 177.303 176.300 -0.412 0.000 1.162 35 D CA 1.068 54.964 54.000 -0.173 0.000 0.879 35 D CB 1.020 41.817 40.800 -0.005 0.000 1.163 35 D HN 0.362 nan 8.370 nan 0.000 0.472 36 G N 1.326 109.555 108.800 -0.952 0.000 2.176 36 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 36 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 36 G C 0.465 175.222 174.900 -0.238 0.000 0.979 36 G CA 0.246 44.884 45.100 -0.771 0.000 0.641 36 G HN 0.617 nan 8.290 nan 0.000 0.530 37 V N 1.019 120.825 119.914 -0.180 0.000 2.811 37 V HA 0.526 4.646 4.120 0.000 0.000 0.302 37 V C 1.384 177.465 176.094 -0.021 0.000 1.063 37 V CA -0.007 62.275 62.300 -0.030 0.000 1.088 37 V CB 1.432 33.242 31.823 -0.021 0.000 0.982 37 V HN 0.676 nan 8.190 nan 0.000 0.485 38 V N 7.077 126.963 119.914 -0.048 0.000 2.644 38 V HA -0.010 4.110 4.120 0.000 0.000 0.305 38 V C 0.090 176.125 176.094 -0.099 0.000 1.053 38 V CA 0.718 62.877 62.300 -0.235 0.000 1.186 38 V CB -0.007 31.688 31.823 -0.214 0.000 0.895 38 V HN 0.739 nan 8.190 nan 0.000 0.490 39 F N 4.298 124.095 119.950 -0.254 0.000 2.411 39 F HA 0.362 4.889 4.527 0.000 0.000 0.352 39 F C 1.121 176.811 175.800 -0.183 0.000 1.123 39 F CA -0.326 57.513 58.000 -0.268 0.000 1.044 39 F CB 1.196 39.994 39.000 -0.336 0.000 1.135 39 F HN 0.645 nan 8.300 nan 0.000 0.461 40 E N 2.808 122.496 120.200 -0.853 0.000 2.489 40 E HA -0.089 4.261 4.350 0.000 0.000 0.193 40 E C 0.246 176.390 176.600 -0.760 0.000 1.057 40 E CA 0.085 56.121 56.400 -0.606 0.000 0.866 40 E CB -0.030 29.444 29.700 -0.377 0.000 0.916 40 E HN 0.739 nan 8.360 nan 0.000 0.500 41 N N 1.243 119.036 118.700 -1.512 0.000 2.727 41 N HA -0.225 4.515 4.740 0.000 0.000 0.249 41 N C 0.450 175.690 175.510 -0.450 0.000 1.048 41 N CA 0.344 52.846 53.050 -0.913 0.000 0.714 41 N CB -0.676 37.449 38.487 -0.602 0.000 0.959 41 N HN 0.011 nan 8.380 nan 0.000 0.544 42 R N 0.217 120.463 120.500 -0.422 0.000 2.193 42 R HA -0.002 4.338 4.340 0.000 0.000 0.229 42 R C 0.932 177.158 176.300 -0.123 0.000 1.110 42 R CA 1.507 57.473 56.100 -0.223 0.000 0.988 42 R CB 0.094 30.283 30.300 -0.184 0.000 0.871 42 R HN 0.480 nan 8.270 nan 0.000 0.458 43 E N -0.838 119.310 120.200 -0.087 0.000 2.474 43 E HA 0.170 4.520 4.350 0.000 0.000 0.195 43 E C -0.116 176.464 176.600 -0.033 0.000 1.039 43 E CA 0.200 56.586 56.400 -0.024 0.000 0.881 43 E CB 0.547 30.272 29.700 0.042 0.000 0.970 43 E HN 0.005 nan 8.360 nan 0.000 0.486 44 S N 0.131 115.781 115.700 -0.084 0.000 3.533 44 S HA -0.299 4.171 4.470 0.000 0.000 0.347 44 S C 1.147 175.704 174.600 -0.071 0.000 1.101 44 S CA 0.883 59.028 58.200 -0.092 0.000 1.009 44 S CB -1.144 62.017 63.200 -0.064 0.000 0.916 44 S HN 0.418 nan 8.310 nan 0.000 0.496 45 R N -0.330 120.145 120.500 -0.041 0.000 2.153 45 R HA 0.164 4.504 4.340 0.000 0.000 0.218 45 R C 0.916 177.116 176.300 -0.167 0.000 1.072 45 R CA 0.735 56.840 56.100 0.008 0.000 0.990 45 R CB -0.020 30.426 30.300 0.244 0.000 0.889 45 R HN 0.450 nan 8.270 nan 0.000 0.452 46 L N 1.462 122.434 121.223 -0.419 0.000 2.387 46 L HA 0.355 4.695 4.340 0.000 0.000 0.266 46 L C -2.143 174.557 176.870 -0.284 0.000 1.059 46 L CA -2.617 51.858 54.840 -0.609 0.000 0.801 46 L CB 0.546 41.855 42.059 -1.248 0.000 1.223 46 L HN -0.242 nan 8.230 nan 0.000 0.456 47 P HA -0.019 nan 4.420 nan 0.000 0.264 47 P C -1.051 176.238 177.300 -0.017 0.000 1.183 47 P CA 0.209 63.295 63.100 -0.023 0.000 0.763 47 P CB 0.242 31.974 31.700 0.054 0.000 0.807 48 K N 3.766 124.134 120.400 -0.054 0.000 2.339 48 K HA 0.253 4.573 4.320 0.000 0.000 0.286 48 K C 0.463 176.991 176.600 -0.120 0.000 1.050 48 K CA -0.182 56.067 56.287 -0.063 0.000 0.956 48 K CB 0.633 33.095 32.500 -0.064 0.000 0.990 48 K HN 0.357 nan 8.250 nan 0.000 0.475 49 K N 0.525 120.839 120.400 -0.143 0.000 2.283 49 K HA 0.395 4.715 4.320 0.000 0.000 0.257 49 K C 0.219 176.741 176.600 -0.132 0.000 1.066 49 K CA -0.880 55.233 56.287 -0.290 0.000 0.891 49 K CB 0.990 32.971 32.500 -0.865 0.000 1.438 49 K HN 0.705 nan 8.250 nan 0.000 0.464 50 G N 0.543 109.294 108.800 -0.082 0.000 2.621 50 G HA2 0.122 4.082 3.960 0.000 0.000 0.271 50 G HA3 0.122 4.082 3.960 0.000 0.000 0.271 50 G C -0.158 174.749 174.900 0.011 0.000 1.236 50 G CA -0.317 44.776 45.100 -0.011 0.000 0.958 50 G HN 0.378 nan 8.290 nan 0.000 0.512 51 N N -0.572 118.129 118.700 0.000 0.000 2.492 51 N HA 0.386 5.126 4.740 0.000 0.000 0.260 51 N C 1.206 176.714 175.510 -0.004 0.000 1.215 51 N CA 1.241 54.282 53.050 -0.014 0.000 0.923 51 N CB 0.945 39.417 38.487 -0.025 0.000 1.092 51 N HN 1.057 nan 8.380 nan 0.000 0.448 52 G N 0.388 109.163 108.800 -0.042 0.000 2.155 52 G HA2 -0.364 3.596 3.960 0.000 0.000 0.257 52 G HA3 -0.364 3.596 3.960 0.000 0.000 0.257 52 G C 0.666 175.519 174.900 -0.079 0.000 0.983 52 G CA 0.613 45.663 45.100 -0.084 0.000 0.676 52 G HN 0.687 nan 8.290 nan 0.000 0.528 53 Y N -0.124 120.061 120.300 -0.192 0.000 2.263 53 Y HA 0.330 4.880 4.550 -0.000 0.000 0.292 53 Y C 1.225 176.903 175.900 -0.370 0.000 1.130 53 Y CA 1.263 59.178 58.100 -0.309 0.000 1.179 53 Y CB 0.145 38.312 38.460 -0.488 0.000 0.998 53 Y HN 0.360 nan 8.280 nan 0.000 0.532 54 Y N 0.400 120.737 120.300 0.061 0.000 2.387 54 Y HA 0.404 4.954 4.550 0.000 0.000 0.336 54 Y C -0.220 175.551 175.900 -0.216 0.000 1.067 54 Y CA -0.954 57.191 58.100 0.075 0.000 1.114 54 Y CB 0.894 39.463 38.460 0.182 0.000 1.208 54 Y HN -0.085 nan 8.280 nan 0.000 0.458 55 H N 1.004 120.240 119.070 0.277 0.000 2.747 55 H HA 0.339 4.895 4.556 0.000 0.000 0.371 55 H C -1.104 174.236 175.328 0.019 0.000 1.161 55 H CA -1.124 54.973 56.048 0.082 0.000 1.167 55 H CB 2.453 32.218 29.762 0.004 0.000 1.732 55 H HN 0.669 nan 8.280 nan 0.000 0.544 56 E N 1.276 121.384 120.200 -0.154 0.000 2.207 56 E HA 0.546 4.896 4.350 0.000 0.000 0.270 56 E C -1.551 174.709 176.600 -0.567 0.000 0.927 56 E CA -0.657 55.657 56.400 -0.142 0.000 0.799 56 E CB 1.397 31.078 29.700 -0.031 0.000 1.172 56 E HN 0.279 nan 8.360 nan 0.000 0.404 57 F N 0.390 120.393 119.950 0.089 0.000 2.569 57 F HA 0.382 4.909 4.527 -0.000 0.000 0.312 57 F C -0.224 175.633 175.800 0.094 0.000 1.109 57 F CA -1.081 56.946 58.000 0.046 0.000 0.919 57 F CB 2.546 41.558 39.000 0.021 0.000 1.211 57 F HN 0.308 nan 8.300 nan 0.000 0.446 58 T N 2.521 117.219 114.554 0.240 0.000 2.870 58 T HA 0.311 4.661 4.350 0.000 0.000 0.300 58 T C -0.067 174.790 174.700 0.262 0.000 0.989 58 T CA -0.393 61.803 62.100 0.159 0.000 1.139 58 T CB 0.794 69.666 68.868 0.006 0.000 0.920 58 T HN 0.279 nan 8.240 nan 0.000 0.537 59 V N 4.885 124.931 119.914 0.220 0.000 2.364 59 V HA 0.144 4.264 4.120 0.000 0.000 0.272 59 V C 0.577 176.798 176.094 0.212 0.000 1.036 59 V CA -0.771 61.684 62.300 0.259 0.000 0.880 59 V CB 1.148 33.197 31.823 0.376 0.000 0.991 59 V HN 0.753 nan 8.190 nan 0.000 0.460 60 V N 4.894 124.949 119.914 0.234 0.000 2.694 60 V HA 0.036 4.156 4.120 0.000 0.000 0.306 60 V C 0.804 176.990 176.094 0.153 0.000 1.054 60 V CA 0.547 62.982 62.300 0.225 0.000 1.161 60 V CB 0.815 32.763 31.823 0.209 0.000 0.916 60 V HN 0.960 nan 8.190 nan 0.000 0.490 61 T N 7.387 122.015 114.554 0.124 0.000 2.788 61 T HA 0.324 4.675 4.350 0.000 0.000 0.296 61 T C -2.324 172.424 174.700 0.080 0.000 1.009 61 T CA -1.036 61.117 62.100 0.089 0.000 0.949 61 T CB 1.220 70.122 68.868 0.056 0.000 0.946 61 T HN 0.508 nan 8.240 nan 0.000 0.453 62 P HA 0.196 nan 4.420 nan 0.000 0.237 62 P C 0.223 177.550 177.300 0.045 0.000 1.149 62 P CA 0.364 63.496 63.100 0.055 0.000 1.254 62 P CB -0.243 31.483 31.700 0.044 0.000 1.382 67 R N 1.104 121.584 120.500 -0.033 0.000 2.100 67 R HA 0.256 4.596 4.340 0.000 0.000 0.220 67 R C 1.181 177.382 176.300 -0.164 0.000 1.091 67 R CA 1.775 57.773 56.100 -0.168 0.000 0.986 67 R CB 0.202 30.320 30.300 -0.304 0.000 0.888 67 R HN 0.217 nan 8.270 nan 0.000 0.444 68 G N -1.090 107.639 108.800 -0.118 0.000 2.698 68 G HA2 -0.300 3.660 3.960 0.000 0.000 0.225 68 G HA3 -0.300 3.660 3.960 0.000 0.000 0.225 68 G C 0.344 175.168 174.900 -0.127 0.000 1.345 68 G CA 0.045 45.086 45.100 -0.099 0.000 0.871 68 G HN 0.318 nan 8.290 nan 0.000 0.540 69 T N -2.310 112.170 114.554 -0.124 0.000 3.023 69 T HA 0.391 4.741 4.350 0.000 0.000 0.253 69 T C 0.930 175.488 174.700 -0.235 0.000 1.038 69 T CA 0.588 62.591 62.100 -0.162 0.000 0.962 69 T CB 0.194 68.960 68.868 -0.171 0.000 1.018 69 T HN 0.696 nan 8.240 nan 0.000 0.521 70 R N 1.580 121.976 120.500 -0.174 0.000 2.357 70 R HA 0.684 5.024 4.340 0.000 0.000 0.296 70 R C -0.246 175.970 176.300 -0.139 0.000 1.052 70 R CA -0.634 55.340 56.100 -0.210 0.000 0.988 70 R CB 0.729 31.050 30.300 0.035 0.000 1.025 70 R HN 0.098 nan 8.270 nan 0.000 0.469 71 R N 1.454 121.820 120.500 -0.223 0.000 2.740 71 R HA 0.425 4.766 4.340 0.000 0.000 0.273 71 R C -1.212 175.200 176.300 0.188 0.000 0.998 71 R CA -1.016 55.075 56.100 -0.015 0.000 0.900 71 R CB 2.005 32.231 30.300 -0.123 0.000 1.223 71 R HN 0.287 nan 8.270 nan 0.000 0.466 72 V N 1.858 121.974 119.914 0.336 0.000 2.483 72 V HA 0.449 4.569 4.120 0.000 0.000 0.295 72 V C -0.112 176.240 176.094 0.430 0.000 1.035 72 V CA -0.778 61.768 62.300 0.410 0.000 0.896 72 V CB 2.065 34.112 31.823 0.374 0.000 0.986 72 V HN 0.396 nan 8.190 nan 0.000 0.447 73 V N 3.980 124.156 119.914 0.437 0.000 2.459 73 V HA 0.599 4.719 4.120 0.000 0.000 0.295 73 V C 0.299 176.714 176.094 0.536 0.000 1.029 73 V CA -0.394 62.150 62.300 0.406 0.000 0.874 73 V CB 2.274 34.181 31.823 0.141 0.000 0.985 73 V HN 1.043 nan 8.190 nan 0.000 0.438 74 T N 1.623 116.505 114.554 0.547 0.000 2.925 74 T HA 0.807 5.157 4.350 0.000 0.000 0.285 74 T C 0.165 175.167 174.700 0.503 0.000 1.021 74 T CA -0.318 62.059 62.100 0.463 0.000 1.042 74 T CB 1.858 70.937 68.868 0.352 0.000 1.037 74 T HN 0.883 nan 8.240 nan 0.000 0.481 75 G N -0.300 108.716 108.800 0.360 0.000 2.521 75 G HA2 0.529 4.489 3.960 0.000 0.000 0.323 75 G HA3 0.529 4.489 3.960 0.000 0.000 0.323 75 G C 0.987 175.668 174.900 -0.364 0.000 1.211 75 G CA -0.584 44.526 45.100 0.016 0.000 0.979 75 G HN 1.037 nan 8.290 nan 0.000 0.490 76 G N -1.431 106.671 108.800 -1.164 0.000 2.498 76 G HA2 -0.127 3.833 3.960 0.000 0.000 0.219 76 G HA3 -0.127 3.833 3.960 0.000 0.000 0.219 76 G C 0.723 175.170 174.900 -0.756 0.000 1.119 76 G CA 0.714 45.229 45.100 -0.975 0.000 0.766 76 G HN 0.472 nan 8.290 nan 0.000 0.552 77 Y N -0.647 119.518 120.300 -0.226 0.000 2.584 77 Y HA 0.408 4.958 4.550 -0.000 0.000 0.254 77 Y C 1.731 177.616 175.900 -0.025 0.000 1.177 77 Y CA -0.199 57.864 58.100 -0.062 0.000 1.216 77 Y CB 0.883 39.355 38.460 0.020 0.000 1.172 77 Y HN 0.214 nan 8.280 nan 0.000 0.529 78 G N 0.033 108.864 108.800 0.052 0.000 2.148 78 G HA2 -0.233 3.727 3.960 0.000 0.000 0.203 78 G HA3 -0.233 3.727 3.960 0.000 0.000 0.203 78 G C -0.239 174.692 174.900 0.051 0.000 0.993 78 G CA -0.578 44.548 45.100 0.044 0.000 0.661 78 G HN 0.274 nan 8.290 nan 0.000 0.518 79 E N 0.899 121.155 120.200 0.093 0.000 2.452 79 E HA 0.441 4.791 4.350 0.000 0.000 0.261 79 E C 0.588 177.158 176.600 -0.050 0.000 0.987 79 E CA 0.745 57.150 56.400 0.008 0.000 0.926 79 E CB 0.410 30.221 29.700 0.184 0.000 0.934 79 E HN 0.570 nan 8.360 nan 0.000 0.452 80 Q N 1.989 121.632 119.800 -0.262 0.000 2.337 80 Q HA 0.466 4.806 4.340 0.000 0.000 0.270 80 Q C -1.222 174.596 176.000 -0.303 0.000 1.043 80 Q CA -0.732 54.999 55.803 -0.120 0.000 0.794 80 Q CB 1.683 30.413 28.738 -0.014 0.000 1.281 80 Q HN 0.502 nan 8.270 nan 0.000 0.446 81 Y N 0.480 120.926 120.300 0.243 0.000 2.477 81 Y HA 0.392 4.942 4.550 -0.000 0.000 0.347 81 Y C -0.854 175.294 175.900 0.413 0.000 0.981 81 Y CA -0.868 57.410 58.100 0.296 0.000 1.033 81 Y CB 1.813 40.405 38.460 0.220 0.000 1.245 81 Y HN 0.618 nan 8.280 nan 0.000 0.455 82 W N 3.107 124.613 121.300 0.343 0.000 2.433 82 W HA 0.632 5.292 4.660 0.000 0.000 0.315 82 W C -1.175 175.432 176.519 0.146 0.000 1.087 82 W CA -0.647 56.821 57.345 0.206 0.000 1.205 82 W CB 1.905 31.436 29.460 0.118 0.000 1.288 82 W HN 0.465 nan 8.180 nan 0.000 0.504 83 S N 7.411 122.686 115.700 -0.709 0.000 2.776 83 S HA 0.320 4.790 4.470 0.000 0.000 0.284 83 S C -1.606 172.177 174.600 -1.362 0.000 1.160 83 S CA -1.318 56.257 58.200 -1.041 0.000 1.051 83 S CB 1.884 64.494 63.200 -0.983 0.000 1.037 83 S HN 0.464 nan 8.310 nan 0.000 0.485 84 P HA 0.178 nan 4.420 nan 0.000 0.245 84 P C -0.255 176.745 177.300 -0.500 0.000 1.206 84 P CA 0.471 63.034 63.100 -0.895 0.000 0.781 84 P CB -0.124 31.292 31.700 -0.473 0.000 0.994 85 D N -2.391 117.695 120.400 -0.522 0.000 2.908 85 D HA 0.011 4.651 4.640 0.000 0.000 0.361 85 D C 0.213 176.295 176.300 -0.362 0.000 1.416 85 D CA -0.906 52.882 54.000 -0.353 0.000 0.796 85 D CB -1.725 38.908 40.800 -0.279 0.000 1.185 85 D HN 0.083 nan 8.370 nan 0.000 0.451 86 H N 1.375 120.052 119.070 -0.655 0.000 2.604 86 H HA -0.302 4.254 4.556 0.000 0.000 0.321 86 H C -0.555 174.260 175.328 -0.856 0.000 1.132 86 H CA 1.434 56.935 56.048 -0.911 0.000 1.129 86 H CB -1.167 28.282 29.762 -0.522 0.000 1.526 86 H HN 0.461 nan 8.280 nan 0.000 0.415 87 Y N -4.436 115.516 120.300 -0.580 0.000 4.879 87 Y HA -0.336 4.214 4.550 0.000 0.000 0.247 87 Y C 1.648 177.272 175.900 -0.461 0.000 0.985 87 Y CA 1.043 58.710 58.100 -0.721 0.000 2.000 87 Y CB -2.157 36.102 38.460 -0.335 0.000 1.519 87 Y HN 0.429 nan 8.280 nan 0.000 0.613 88 A N -0.108 122.536 122.820 -0.293 0.000 1.929 88 A HA 0.199 4.519 4.320 0.000 0.000 0.216 88 A C 1.460 178.925 177.584 -0.199 0.000 1.176 88 A CA 1.865 53.802 52.037 -0.167 0.000 0.628 88 A CB -0.161 18.757 19.000 -0.136 0.000 0.816 88 A HN 0.815 nan 8.150 nan 0.000 0.444 89 T N -3.892 110.445 114.554 -0.363 0.000 2.900 89 T HA 0.671 5.021 4.350 0.000 0.000 0.295 89 T C -1.001 173.401 174.700 -0.496 0.000 1.044 89 T CA -0.703 61.233 62.100 -0.274 0.000 0.995 89 T CB 1.315 70.089 68.868 -0.156 0.000 1.072 89 T HN 0.073 nan 8.240 nan 0.000 0.473 90 F N 0.802 120.723 119.950 -0.048 0.000 2.551 90 F HA 0.566 5.093 4.527 0.000 0.000 0.316 90 F C 0.336 176.193 175.800 0.095 0.000 1.089 90 F CA -0.858 57.138 58.000 -0.005 0.000 0.915 90 F CB 2.670 41.647 39.000 -0.038 0.000 1.186 90 F HN 0.546 nan 8.300 nan 0.000 0.456 91 Q N 1.430 121.461 119.800 0.384 0.000 2.342 91 Q HA 0.302 4.642 4.340 0.000 0.000 0.267 91 Q C -1.095 175.163 176.000 0.430 0.000 1.038 91 Q CA -1.065 54.955 55.803 0.363 0.000 0.832 91 Q CB 2.895 31.837 28.738 0.339 0.000 1.323 91 Q HN 0.575 nan 8.270 nan 0.000 0.448 92 E N 2.500 122.893 120.200 0.322 0.000 2.259 92 E HA 0.189 4.539 4.350 0.000 0.000 0.281 92 E C -0.926 175.719 176.600 0.075 0.000 1.037 92 E CA -0.302 56.186 56.400 0.148 0.000 0.854 92 E CB 0.592 30.347 29.700 0.090 0.000 1.051 92 E HN 0.437 nan 8.360 nan 0.000 0.409 93 I N 4.176 124.753 120.570 0.011 0.000 2.452 93 I HA 0.031 4.201 4.170 0.000 0.000 0.287 93 I C 0.266 176.371 176.117 -0.020 0.000 1.079 93 I CA -0.109 61.203 61.300 0.020 0.000 1.387 93 I CB 0.637 38.654 38.000 0.028 0.000 1.404 93 I HN 0.505 nan 8.210 nan 0.000 0.522 94 D N 9.627 130.024 120.400 -0.004 0.000 2.380 94 D HA 0.197 4.837 4.640 0.000 0.000 0.230 94 D C -1.747 174.544 176.300 -0.015 0.000 1.154 94 D CA -2.096 51.899 54.000 -0.008 0.000 0.859 94 D CB 1.611 42.413 40.800 0.004 0.000 1.045 94 D HN 0.224 nan 8.370 nan 0.000 0.495 95 P HA 0.061 nan 4.420 nan 0.000 0.237 95 P C 0.884 178.175 177.300 -0.015 0.000 1.178 95 P CA 0.389 63.477 63.100 -0.019 0.000 0.766 95 P CB 0.299 31.988 31.700 -0.018 0.000 0.876 96 R N -0.843 119.651 120.500 -0.011 0.000 2.276 96 R HA 0.077 4.418 4.340 0.000 0.000 0.203 96 R C 0.897 177.192 176.300 -0.010 0.000 1.017 96 R CA 0.480 56.575 56.100 -0.009 0.000 1.010 96 R CB -0.509 29.788 30.300 -0.004 0.000 0.900 96 R HN 0.362 nan 8.270 nan 0.000 0.469 97 c N 0.000 118.592 118.600 -0.013 0.000 2.653 97 c HA 0.000 4.570 4.570 0.000 0.000 0.325 97 c CA 0.000 56.320 56.329 -0.014 0.000 1.963 97 c CB 0.000 42.504 42.510 -0.009 0.000 2.134 97 c HN 0.000 nan 8.230 nan 0.000 0.568