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 1bl4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKVDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 -0.573 3.960 -7.556 0.000 0.244 1 G C 0.000 174.569 174.900 -0.552 0.000 0.946 1 G CA 0.000 44.575 45.100 -0.875 0.000 0.502 2 V N 0.576 120.237 119.914 -0.421 0.000 2.487 2 V HA 0.725 0.311 4.120 -7.556 0.000 0.298 2 V C -0.822 175.201 176.094 -0.119 0.000 1.028 2 V CA -0.452 61.734 62.300 -0.190 0.000 0.860 2 V CB 1.360 33.107 31.823 -0.128 0.000 0.991 2 V HN 0.740 nan 8.190 nan 0.000 0.427 3 Q N 4.391 124.152 119.800 -0.065 0.000 2.274 3 Q HA 0.705 0.511 4.340 -7.556 0.000 0.260 3 Q C -1.287 174.697 176.000 -0.026 0.000 0.974 3 Q CA -0.731 55.047 55.803 -0.042 0.000 0.876 3 Q CB 2.641 31.363 28.738 -0.026 0.000 1.297 3 Q HN 0.659 nan 8.270 nan 0.000 0.446 4 V N 1.937 121.837 119.914 -0.024 0.000 2.448 4 V HA 0.318 -0.095 4.120 -7.556 0.000 0.295 4 V C -0.607 175.485 176.094 -0.004 0.000 1.025 4 V CA -0.636 61.654 62.300 -0.017 0.000 0.859 4 V CB 1.644 33.455 31.823 -0.021 0.000 0.988 4 V HN 0.746 nan 8.190 nan 0.000 0.431 5 E N 2.811 123.012 120.200 0.003 0.000 2.165 5 E HA 0.444 0.261 4.350 -7.556 0.000 0.266 5 E C -0.717 175.889 176.600 0.010 0.000 0.889 5 E CA -0.485 55.920 56.400 0.008 0.000 0.756 5 E CB 1.506 31.213 29.700 0.011 0.000 1.131 5 E HN 0.668 nan 8.360 nan 0.000 0.411 6 T N 5.185 119.746 114.554 0.011 0.000 2.884 6 T HA 0.226 0.042 4.350 -7.556 0.000 0.298 6 T C 1.136 175.844 174.700 0.013 0.000 0.998 6 T CA -0.032 62.075 62.100 0.013 0.000 1.124 6 T CB 0.647 69.525 68.868 0.016 0.000 0.931 6 T HN 0.501 nan 8.240 nan 0.000 0.531 7 I N 1.114 121.692 120.570 0.014 0.000 3.445 7 I HA 0.167 -0.196 4.170 -7.556 0.000 0.288 7 I C 1.107 177.231 176.117 0.012 0.000 1.198 7 I CA 0.204 61.513 61.300 0.015 0.000 1.417 7 I CB 0.551 38.563 38.000 0.020 0.000 1.205 7 I HN 0.474 nan 8.210 nan 0.000 0.448 8 S N 1.380 117.086 115.700 0.011 0.000 2.546 8 S HA 0.444 0.381 4.470 -7.556 0.000 0.272 8 S C -2.758 171.844 174.600 0.002 0.000 1.140 8 S CA -1.393 56.811 58.200 0.007 0.000 0.920 8 S CB 1.784 64.989 63.200 0.009 0.000 1.083 8 S HN -0.156 nan 8.310 nan 0.000 0.476 9 P HA 0.313 nan 4.420 nan 0.000 0.275 9 P C 0.339 177.625 177.300 -0.024 0.000 1.228 9 P CA -0.028 63.068 63.100 -0.008 0.000 0.786 9 P CB 0.683 32.381 31.700 -0.004 0.000 0.927 10 G N 1.880 110.653 108.800 -0.044 0.000 2.574 10 G HA2 0.165 -0.409 3.960 -7.556 0.000 0.248 10 G HA3 0.165 -0.409 3.960 -7.556 0.000 0.248 10 G C 0.469 175.317 174.900 -0.086 0.000 1.422 10 G CA -0.261 44.790 45.100 -0.082 0.000 1.051 10 G HN 0.519 nan 8.290 nan 0.000 0.560 11 D N -2.154 118.170 120.400 -0.126 0.000 2.355 11 D HA 0.155 0.262 4.640 -7.556 0.000 0.218 11 D C 1.676 177.918 176.300 -0.097 0.000 1.004 11 D CA 0.871 54.811 54.000 -0.100 0.000 0.880 11 D CB -0.320 40.422 40.800 -0.097 0.000 0.911 11 D HN 1.100 nan 8.370 nan 0.000 0.528 12 G N 1.410 110.122 108.800 -0.146 0.000 2.155 12 G HA2 -0.395 -0.968 3.960 -7.556 0.000 0.257 12 G HA3 -0.395 -0.968 3.960 -7.556 0.000 0.257 12 G C 1.006 175.916 174.900 0.016 0.000 0.983 12 G CA 0.759 45.830 45.100 -0.048 0.000 0.676 12 G HN 0.659 nan 8.290 nan 0.000 0.528 13 R N -2.527 117.880 120.500 -0.155 0.000 2.688 13 R HA 0.187 -0.006 4.340 -7.556 0.000 0.236 13 R C 0.037 176.303 176.300 -0.057 0.000 0.981 13 R CA 0.525 56.648 56.100 0.039 0.000 1.139 13 R CB 0.023 30.356 30.300 0.056 0.000 1.677 13 R HN 0.198 nan 8.270 nan 0.000 0.554 14 T N 2.568 116.932 114.554 -0.316 0.000 2.891 14 T HA 0.432 0.248 4.350 -7.556 0.000 0.315 14 T C -1.120 173.341 174.700 -0.398 0.000 1.054 14 T CA -0.160 61.808 62.100 -0.221 0.000 0.958 14 T CB -0.065 68.706 68.868 -0.161 0.000 1.008 14 T HN -0.010 nan 8.240 nan 0.000 0.521 15 F N 3.279 123.221 119.950 -0.014 0.000 2.458 15 F HA 0.481 0.468 4.527 -7.566 0.000 0.330 15 F C -2.102 173.685 175.800 -0.022 0.000 1.082 15 F CA -2.984 55.007 58.000 -0.016 0.000 0.995 15 F CB 0.902 39.894 39.000 -0.013 0.000 1.170 15 F HN 0.255 nan 8.300 nan 0.000 0.478 16 P HA 0.170 nan 4.420 nan 0.000 0.271 16 P C -1.364 175.972 177.300 0.060 0.000 1.216 16 P CA -0.355 62.777 63.100 0.053 0.000 0.771 16 P CB 0.539 32.250 31.700 0.019 0.000 0.864 17 K N 2.434 122.848 120.400 0.023 0.000 2.203 17 K HA 0.457 0.243 4.320 -7.556 0.000 0.251 17 K C 0.022 176.621 176.600 -0.001 0.000 0.944 17 K CA -0.868 55.430 56.287 0.019 0.000 0.829 17 K CB 1.498 34.008 32.500 0.017 0.000 1.125 17 K HN 0.250 nan 8.250 nan 0.000 0.430 18 R N 0.466 120.970 120.500 0.007 0.000 2.583 18 R HA 0.049 -0.145 4.340 -7.556 0.000 0.274 18 R C 0.938 177.232 176.300 -0.010 0.000 0.998 18 R CA 1.494 57.596 56.100 0.003 0.000 1.081 18 R CB -0.044 30.264 30.300 0.013 0.000 0.940 18 R HN 1.012 nan 8.270 nan 0.000 0.413 19 G N 1.380 110.168 108.800 -0.021 0.000 2.234 19 G HA2 -0.275 -0.849 3.960 -7.556 0.000 0.235 19 G HA3 -0.275 -0.849 3.960 -7.556 0.000 0.235 19 G C 0.062 174.933 174.900 -0.049 0.000 0.997 19 G CA -0.339 44.744 45.100 -0.027 0.000 0.623 19 G HN 0.556 nan 8.290 nan 0.000 0.514 20 Q N 0.785 120.546 119.800 -0.065 0.000 2.259 20 Q HA 0.541 0.347 4.340 -7.556 0.000 0.246 20 Q C -0.424 175.485 176.000 -0.152 0.000 0.920 20 Q CA 0.017 55.767 55.803 -0.087 0.000 0.895 20 Q CB 1.130 29.824 28.738 -0.073 0.000 1.220 20 Q HN 0.170 nan 8.270 nan 0.000 0.439 21 T N 1.822 116.285 114.554 -0.151 0.000 2.743 21 T HA 0.206 0.022 4.350 -7.556 0.000 0.293 21 T C -0.453 174.104 174.700 -0.239 0.000 0.945 21 T CA -0.388 61.587 62.100 -0.209 0.000 1.030 21 T CB 0.064 68.849 68.868 -0.137 0.000 0.912 21 T HN 0.559 nan 8.240 nan 0.000 0.483 22 C N 4.486 123.537 119.300 -0.416 0.000 2.347 22 C HA 0.503 0.429 4.460 -7.556 0.000 0.353 22 C C 0.542 175.473 174.990 -0.098 0.000 1.273 22 C CA -0.976 57.858 59.018 -0.307 0.000 1.861 22 C CB -0.449 26.974 27.740 -0.529 0.000 2.420 22 C HN 0.622 nan 8.230 nan 0.000 0.542 23 V N 5.628 125.537 119.914 -0.008 0.000 2.347 23 V HA 0.641 0.227 4.120 -7.556 0.000 0.280 23 V C 0.134 176.302 176.094 0.123 0.000 1.021 23 V CA -0.116 62.214 62.300 0.050 0.000 0.847 23 V CB 1.048 32.870 31.823 -0.003 0.000 0.990 23 V HN 0.801 nan 8.190 nan 0.000 0.444 24 V N 1.793 121.850 119.914 0.239 0.000 3.130 24 V HA 0.702 0.289 4.120 -7.556 0.000 0.310 24 V C -1.186 175.066 176.094 0.263 0.000 1.158 24 V CA -0.680 61.793 62.300 0.289 0.000 1.029 24 V CB 2.571 34.674 31.823 0.466 0.000 1.057 24 V HN 0.769 nan 8.190 nan 0.000 0.436 25 H N 2.266 121.515 119.070 0.297 0.000 2.495 25 H HA 0.750 0.767 4.556 -7.564 0.000 0.348 25 H C -1.349 174.147 175.328 0.280 0.000 1.113 25 H CA -0.040 56.142 56.048 0.222 0.000 1.195 25 H CB 1.788 31.615 29.762 0.110 0.000 1.521 25 H HN 0.942 nan 8.280 nan 0.000 0.509 26 Y N -0.475 120.058 120.300 0.389 0.000 2.615 26 Y HA 0.621 0.690 4.550 -7.467 0.000 0.341 26 Y C -1.238 174.821 175.900 0.265 0.000 1.089 26 Y CA -0.940 57.370 58.100 0.350 0.000 1.049 26 Y CB 1.312 40.089 38.460 0.529 0.000 1.296 26 Y HN 0.335 nan 8.280 nan 0.000 0.470 27 T N 2.062 116.834 114.554 0.363 0.000 2.881 27 T HA 0.615 0.431 4.350 -7.556 0.000 0.291 27 T C -0.332 174.535 174.700 0.278 0.000 0.990 27 T CA -0.497 61.717 62.100 0.190 0.000 0.976 27 T CB 1.099 70.007 68.868 0.066 0.000 0.970 27 T HN 1.112 nan 8.240 nan 0.000 0.438 28 G N 3.856 112.757 108.800 0.168 0.000 2.343 28 G HA2 0.709 0.135 3.960 -7.556 0.000 0.319 28 G HA3 0.709 0.135 3.960 -7.556 0.000 0.319 28 G C -0.346 174.371 174.900 -0.305 0.000 1.126 28 G CA -0.754 44.105 45.100 -0.402 0.000 0.889 28 G HN 0.732 nan 8.290 nan 0.000 0.457 29 M N 1.613 120.996 119.600 -0.361 0.000 2.593 29 M HA 0.619 0.565 4.480 -7.556 0.000 0.290 29 M C -1.572 174.622 176.300 -0.175 0.000 1.244 29 M CA -1.044 54.139 55.300 -0.194 0.000 0.857 29 M CB 1.678 34.216 32.600 -0.103 0.000 1.738 29 M HN 0.211 nan 8.290 nan 0.000 0.461 30 L N 1.682 122.841 121.223 -0.106 0.000 2.479 30 L HA 0.257 0.063 4.340 -7.556 0.000 0.248 30 L C 1.715 178.561 176.870 -0.039 0.000 1.205 30 L CA 0.662 55.463 54.840 -0.065 0.000 0.817 30 L CB 0.003 42.035 42.059 -0.046 0.000 1.162 30 L HN 1.009 nan 8.230 nan 0.000 0.486 31 E N 0.017 120.209 120.200 -0.014 0.000 2.160 31 E HA -0.216 -0.399 4.350 -7.556 0.000 0.195 31 E C 0.601 177.198 176.600 -0.005 0.000 0.991 31 E CA 1.319 57.718 56.400 -0.001 0.000 0.810 31 E CB 0.115 29.822 29.700 0.013 0.000 0.742 31 E HN 0.738 nan 8.360 nan 0.000 0.466 32 D N -1.236 119.159 120.400 -0.009 0.000 2.323 32 D HA 0.020 0.126 4.640 -7.556 0.000 0.239 32 D C 1.173 177.464 176.300 -0.014 0.000 1.129 32 D CA 0.732 54.726 54.000 -0.009 0.000 0.865 32 D CB -0.024 40.772 40.800 -0.007 0.000 0.913 32 D HN 0.331 nan 8.370 nan 0.000 0.517 33 G N 1.289 110.078 108.800 -0.019 0.000 2.212 33 G HA2 -0.382 -0.956 3.960 -7.556 0.000 0.266 33 G HA3 -0.382 -0.956 3.960 -7.556 0.000 0.266 33 G C 0.293 175.176 174.900 -0.029 0.000 0.978 33 G CA 0.498 45.585 45.100 -0.021 0.000 0.632 33 G HN 0.740 nan 8.290 nan 0.000 0.537 34 K N 0.891 121.272 120.400 -0.031 0.000 2.379 34 K HA 0.430 0.217 4.320 -7.556 0.000 0.284 34 K C 0.353 176.924 176.600 -0.049 0.000 1.044 34 K CA -0.309 55.957 56.287 -0.035 0.000 0.974 34 K CB 0.917 33.398 32.500 -0.031 0.000 0.962 34 K HN 0.208 nan 8.250 nan 0.000 0.474 35 K N 3.724 124.098 120.400 -0.044 0.000 2.379 35 K HA -0.017 -0.231 4.320 -7.556 0.000 0.284 35 K C 0.813 177.380 176.600 -0.054 0.000 1.044 35 K CA -0.209 56.048 56.287 -0.050 0.000 0.974 35 K CB 0.916 33.393 32.500 -0.037 0.000 0.962 35 K HN 0.693 nan 8.250 nan 0.000 0.474 36 V N 0.620 120.491 119.914 -0.071 0.000 2.672 36 V HA 0.231 -0.182 4.120 -7.556 0.000 0.242 36 V C 0.038 176.107 176.094 -0.041 0.000 1.059 36 V CA 0.890 63.148 62.300 -0.071 0.000 1.081 36 V CB 0.112 31.868 31.823 -0.111 0.000 0.752 36 V HN 0.890 nan 8.190 nan 0.000 0.472 37 D N -1.185 119.208 120.400 -0.010 0.000 2.706 37 D HA 0.574 0.681 4.640 -7.556 0.000 0.225 37 D C -1.397 174.929 176.300 0.044 0.000 1.241 37 D CA 0.245 54.268 54.000 0.038 0.000 0.784 37 D CB 2.221 43.078 40.800 0.094 0.000 1.521 37 D HN 0.347 nan 8.370 nan 0.000 0.461 38 S N 0.518 116.170 115.700 -0.081 0.000 2.566 38 S HA 0.420 0.357 4.470 -7.556 0.000 0.273 38 S C 0.603 175.001 174.600 -0.337 0.000 1.157 38 S CA 0.077 58.108 58.200 -0.283 0.000 0.938 38 S CB 1.188 64.299 63.200 -0.148 0.000 1.087 38 S HN 0.510 nan 8.310 nan 0.000 0.474 39 S N 4.359 119.688 115.700 -0.618 0.000 2.453 39 S HA -0.002 -0.066 4.470 -7.556 0.000 0.231 39 S C 1.537 176.146 174.600 0.016 0.000 1.005 39 S CA 0.241 58.325 58.200 -0.193 0.000 0.949 39 S CB -0.312 62.844 63.200 -0.074 0.000 0.774 39 S HN 0.766 nan 8.310 nan 0.000 0.510 40 R N 1.242 121.660 120.500 -0.136 0.000 2.189 40 R HA 0.043 -0.150 4.340 -7.556 0.000 0.223 40 R C 0.874 177.098 176.300 -0.128 0.000 1.092 40 R CA 1.233 57.177 56.100 -0.261 0.000 0.989 40 R CB -0.252 29.877 30.300 -0.285 0.000 0.876 40 R HN 0.413 nan 8.270 nan 0.000 0.457 41 D N -0.165 120.185 120.400 -0.084 0.000 2.349 41 D HA -0.011 0.096 4.640 -7.556 0.000 0.224 41 D C 1.123 177.417 176.300 -0.011 0.000 1.029 41 D CA 0.642 54.614 54.000 -0.047 0.000 0.879 41 D CB 0.279 41.053 40.800 -0.043 0.000 0.906 41 D HN 0.161 nan 8.370 nan 0.000 0.528 42 R N -0.153 120.358 120.500 0.018 0.000 2.437 42 R HA 0.109 -0.084 4.340 -7.556 0.000 0.257 42 R C 0.148 176.490 176.300 0.070 0.000 0.927 42 R CA -0.138 55.992 56.100 0.051 0.000 1.078 42 R CB 0.612 30.955 30.300 0.071 0.000 1.161 42 R HN -0.124 nan 8.270 nan 0.000 0.529 43 N N 0.542 119.291 118.700 0.082 0.000 2.962 43 N HA -0.163 0.043 4.740 -7.556 0.000 0.206 43 N C -0.595 174.984 175.510 0.115 0.000 0.907 43 N CA 1.923 55.022 53.050 0.082 0.000 1.029 43 N CB -0.681 37.838 38.487 0.053 0.000 1.009 43 N HN 0.442 nan 8.380 nan 0.000 0.587 44 K N -0.622 119.869 120.400 0.151 0.000 2.546 44 K HA 0.559 0.346 4.320 -7.556 0.000 0.264 44 K C -3.241 173.401 176.600 0.070 0.000 0.937 44 K CA -1.386 54.970 56.287 0.115 0.000 0.833 44 K CB 3.089 35.626 32.500 0.062 0.000 1.378 44 K HN -0.257 nan 8.250 nan 0.000 0.432 45 P HA 0.023 nan 4.420 nan 0.000 0.271 45 P C -0.868 176.435 177.300 0.005 0.000 1.233 45 P CA -0.289 62.552 63.100 -0.432 0.000 0.789 45 P CB 0.354 31.799 31.700 -0.426 0.000 0.951 46 F N 1.677 121.634 119.950 0.013 0.000 2.375 46 F HA 0.379 0.402 4.527 -7.506 0.000 0.333 46 F C 0.274 176.193 175.800 0.199 0.000 1.104 46 F CA 0.020 58.132 58.000 0.187 0.000 1.149 46 F CB 0.963 40.210 39.000 0.411 0.000 1.190 46 F HN 0.138 nan 8.300 nan 0.000 0.533 47 K N 6.248 126.363 120.400 -0.476 0.000 2.422 47 K HA 0.547 0.334 4.320 -7.556 0.000 0.251 47 K C -1.688 174.712 176.600 -0.334 0.000 0.933 47 K CA -0.726 55.415 56.287 -0.244 0.000 0.798 47 K CB 2.579 34.976 32.500 -0.172 0.000 1.238 47 K HN 0.579 nan 8.250 nan 0.000 0.428 48 F N -0.859 118.957 119.950 -0.224 0.000 2.693 48 F HA 0.537 0.572 4.527 -7.485 0.000 0.309 48 F C -1.487 174.301 175.800 -0.020 0.000 1.129 48 F CA -1.297 56.625 58.000 -0.130 0.000 0.948 48 F CB 1.370 40.381 39.000 0.018 0.000 1.315 48 F HN 0.387 nan 8.300 nan 0.000 0.447 49 M N 3.893 123.456 119.600 -0.062 0.000 2.149 49 M HA 0.505 0.451 4.480 -7.556 0.000 0.342 49 M C -1.406 174.872 176.300 -0.036 0.000 1.068 49 M CA -1.186 54.024 55.300 -0.150 0.000 0.991 49 M CB 1.281 33.848 32.600 -0.055 0.000 1.596 49 M HN 0.833 nan 8.290 nan 0.000 0.439 50 L N 5.781 126.916 121.223 -0.148 0.000 2.499 50 L HA 0.313 0.120 4.340 -7.556 0.000 0.273 50 L C 1.000 177.910 176.870 0.067 0.000 1.195 50 L CA 1.901 56.763 54.840 0.037 0.000 0.882 50 L CB 0.609 42.657 42.059 -0.018 0.000 1.133 50 L HN 0.988 nan 8.230 nan 0.000 0.483 51 G N 3.106 111.975 108.800 0.114 0.000 2.157 51 G HA2 -0.251 -0.825 3.960 -7.556 0.000 0.248 51 G HA3 -0.251 -0.825 3.960 -7.556 0.000 0.248 51 G C 0.880 175.816 174.900 0.060 0.000 0.979 51 G CA 0.317 45.461 45.100 0.073 0.000 0.650 51 G HN 0.584 nan 8.290 nan 0.000 0.529 52 K N 0.146 120.593 120.400 0.079 0.000 2.399 52 K HA 0.236 0.023 4.320 -7.556 0.000 0.204 52 K C 1.103 177.737 176.600 0.057 0.000 1.023 52 K CA 0.187 56.508 56.287 0.057 0.000 1.127 52 K CB 0.308 32.839 32.500 0.052 0.000 0.856 52 K HN 0.589 nan 8.250 nan 0.000 0.514 53 Q N 0.322 120.162 119.800 0.066 0.000 2.475 53 Q HA -0.215 -0.408 4.340 -7.556 0.000 0.280 53 Q C -0.004 176.018 176.000 0.036 0.000 1.234 53 Q CA 0.682 56.509 55.803 0.039 0.000 0.873 53 Q CB -1.204 27.542 28.738 0.013 0.000 1.256 53 Q HN 0.425 nan 8.270 nan 0.000 0.475 54 E N -0.580 119.668 120.200 0.080 0.000 2.371 54 E HA 0.017 -0.167 4.350 -7.556 0.000 0.194 54 E C 0.885 177.486 176.600 0.002 0.000 1.012 54 E CA 1.070 57.512 56.400 0.070 0.000 0.860 54 E CB 0.512 30.300 29.700 0.147 0.000 0.811 54 E HN 0.399 nan 8.360 nan 0.000 0.502 55 V N -1.340 118.540 119.914 -0.057 0.000 3.160 55 V HA 0.403 -0.011 4.120 -7.556 0.000 0.310 55 V C 0.177 176.149 176.094 -0.203 0.000 1.181 55 V CA -1.604 60.563 62.300 -0.223 0.000 1.047 55 V CB 1.385 32.931 31.823 -0.461 0.000 1.068 55 V HN 0.100 nan 8.190 nan 0.000 0.441 56 I N -1.170 119.214 120.570 -0.310 0.000 3.003 56 I HA 0.279 -0.084 4.170 -7.556 0.000 0.294 56 I C 1.674 177.725 176.117 -0.109 0.000 1.237 56 I CA -0.163 60.973 61.300 -0.272 0.000 1.417 56 I CB 0.028 37.793 38.000 -0.392 0.000 1.340 56 I HN 0.663 nan 8.210 nan 0.000 0.594 57 R N 4.012 124.463 120.500 -0.082 0.000 2.096 57 R HA -0.113 -0.306 4.340 -7.556 0.000 0.240 57 R C 2.282 178.676 176.300 0.157 0.000 1.139 57 R CA 2.157 58.259 56.100 0.004 0.000 0.952 57 R CB -1.297 28.925 30.300 -0.131 0.000 0.854 57 R HN 0.999 nan 8.270 nan 0.000 0.436 58 G N -1.225 107.714 108.800 0.232 0.000 2.475 58 G HA2 -0.282 -0.855 3.960 -7.556 0.000 0.220 58 G HA3 -0.282 -0.855 3.960 -7.556 0.000 0.220 58 G C 0.967 175.943 174.900 0.127 0.000 1.125 58 G CA 0.915 46.160 45.100 0.241 0.000 0.755 58 G HN 0.352 nan 8.290 nan 0.000 0.565 59 W N 0.873 122.070 121.300 -0.173 0.000 2.409 59 W HA 0.154 4.407 4.660 -0.677 0.000 0.299 59 W C 2.664 179.120 176.519 -0.106 0.000 1.203 59 W CA 0.913 58.098 57.345 -0.267 0.000 1.298 59 W CB 0.015 29.161 29.460 -0.524 0.000 1.127 59 W HN 0.151 nan 8.180 nan 0.000 0.528 60 E N 0.273 120.574 120.200 0.169 0.000 2.038 60 E HA -0.228 -0.411 4.350 -7.556 0.000 0.195 60 E C 1.792 178.476 176.600 0.139 0.000 1.000 60 E CA 1.779 58.297 56.400 0.196 0.000 0.803 60 E CB -0.449 29.340 29.700 0.149 0.000 0.750 60 E HN 0.487 nan 8.360 nan 0.000 0.448 61 E N -0.258 120.007 120.200 0.108 0.000 2.107 61 E HA -0.086 -0.270 4.350 -7.556 0.000 0.191 61 E C 2.133 178.746 176.600 0.022 0.000 0.982 61 E CA 0.817 57.262 56.400 0.076 0.000 0.809 61 E CB -0.159 29.605 29.700 0.107 0.000 0.756 61 E HN 0.266 nan 8.360 nan 0.000 0.459 62 G N 0.885 109.669 108.800 -0.027 0.000 2.394 62 G HA2 -0.194 -0.767 3.960 -7.556 0.000 0.214 62 G HA3 -0.194 -0.767 3.960 -7.556 0.000 0.214 62 G C 1.729 176.568 174.900 -0.101 0.000 1.176 62 G CA 0.507 45.549 45.100 -0.097 0.000 0.786 62 G HN 0.106 nan 8.290 nan 0.000 0.533 63 V N 1.638 121.477 119.914 -0.124 0.000 2.515 63 V HA -0.058 -0.472 4.120 -7.556 0.000 0.250 63 V C 3.239 179.371 176.094 0.063 0.000 1.058 63 V CA 1.643 63.910 62.300 -0.055 0.000 1.064 63 V CB -0.629 31.221 31.823 0.044 0.000 0.675 63 V HN 0.448 nan 8.190 nan 0.000 0.461 64 A N -0.728 122.145 122.820 0.087 0.000 2.070 64 A HA -0.227 -0.441 4.320 -7.556 0.000 0.220 64 A C 2.074 179.732 177.584 0.122 0.000 1.159 64 A CA 1.386 53.485 52.037 0.103 0.000 0.656 64 A CB -0.362 18.685 19.000 0.078 0.000 0.800 64 A HN 0.645 nan 8.150 nan 0.000 0.453 65 Q N -1.095 118.760 119.800 0.092 0.000 2.360 65 Q HA 0.263 0.069 4.340 -7.556 0.000 0.202 65 Q C -0.082 176.079 176.000 0.269 0.000 0.915 65 Q CA -0.066 55.800 55.803 0.105 0.000 0.943 65 Q CB 0.167 28.920 28.738 0.026 0.000 1.064 65 Q HN 0.655 nan 8.270 nan 0.000 0.511 66 M N 0.414 120.155 119.600 0.236 0.000 2.478 66 M HA 0.250 0.196 4.480 -7.556 0.000 0.327 66 M C -0.028 176.274 176.300 0.003 0.000 1.187 66 M CA -0.559 54.827 55.300 0.143 0.000 1.022 66 M CB 1.879 34.491 32.600 0.020 0.000 1.629 66 M HN -0.084 nan 8.290 nan 0.000 0.461 67 S N 0.604 116.135 115.700 -0.281 0.000 2.638 67 S HA 0.618 0.554 4.470 -7.556 0.000 0.298 67 S C -0.280 174.147 174.600 -0.289 0.000 1.111 67 S CA -1.081 56.736 58.200 -0.638 0.000 1.027 67 S CB 1.230 63.856 63.200 -0.957 0.000 1.064 67 S HN 0.464 nan 8.310 nan 0.000 0.525 68 V N 2.228 121.988 119.914 -0.255 0.000 2.557 68 V HA 0.421 0.007 4.120 -7.556 0.000 0.301 68 V C 1.653 177.685 176.094 -0.103 0.000 1.026 68 V CA 1.580 63.798 62.300 -0.136 0.000 1.137 68 V CB -0.432 31.324 31.823 -0.113 0.000 0.917 68 V HN 1.509 nan 8.190 nan 0.000 0.484 69 G N 3.282 112.048 108.800 -0.057 0.000 2.232 69 G HA2 -0.237 -0.810 3.960 -7.556 0.000 0.226 69 G HA3 -0.237 -0.810 3.960 -7.556 0.000 0.226 69 G C 0.320 175.205 174.900 -0.026 0.000 0.996 69 G CA 0.282 45.362 45.100 -0.034 0.000 0.626 69 G HN 0.763 nan 8.290 nan 0.000 0.509 70 Q N 0.579 120.354 119.800 -0.042 0.000 2.373 70 Q HA 0.560 0.367 4.340 -7.556 0.000 0.255 70 Q C 0.242 176.240 176.000 -0.003 0.000 0.980 70 Q CA -0.314 55.474 55.803 -0.026 0.000 0.882 70 Q CB 0.430 29.145 28.738 -0.039 0.000 1.249 70 Q HN 0.467 nan 8.270 nan 0.000 0.438 71 R N 1.564 122.068 120.500 0.007 0.000 2.534 71 R HA 0.752 0.559 4.340 -7.556 0.000 0.301 71 R C -1.922 174.387 176.300 0.015 0.000 0.961 71 R CA -0.236 55.877 56.100 0.021 0.000 0.871 71 R CB 1.670 31.989 30.300 0.030 0.000 1.170 71 R HN 0.679 nan 8.270 nan 0.000 0.446 72 A N 3.240 126.068 122.820 0.014 0.000 2.587 72 A HA 0.501 0.288 4.320 -7.556 0.000 0.293 72 A C -1.736 175.862 177.584 0.024 0.000 1.087 72 A CA -0.824 51.219 52.037 0.010 0.000 0.692 72 A CB 1.795 20.789 19.000 -0.009 0.000 1.291 72 A HN 0.556 nan 8.150 nan 0.000 0.407 73 K N 1.069 121.486 120.400 0.029 0.000 2.240 73 K HA 0.663 0.450 4.320 -7.556 0.000 0.271 73 K C -1.438 175.187 176.600 0.043 0.000 1.018 73 K CA -0.091 56.228 56.287 0.053 0.000 0.874 73 K CB 0.420 32.947 32.500 0.046 0.000 1.098 73 K HN 0.542 nan 8.250 nan 0.000 0.458 74 L N 3.972 125.239 121.223 0.073 0.000 2.287 74 L HA 0.451 0.257 4.340 -7.556 0.000 0.287 74 L C -0.369 176.582 176.870 0.133 0.000 1.022 74 L CA -0.847 54.023 54.840 0.051 0.000 0.814 74 L CB 1.891 43.927 42.059 -0.040 0.000 1.217 74 L HN 0.583 nan 8.230 nan 0.000 0.420 75 T N 4.656 119.259 114.554 0.082 0.000 2.756 75 T HA 0.598 0.415 4.350 -7.556 0.000 0.290 75 T C -0.062 174.690 174.700 0.086 0.000 0.985 75 T CA -0.191 61.965 62.100 0.093 0.000 0.955 75 T CB 0.910 69.807 68.868 0.049 0.000 0.930 75 T HN 0.295 nan 8.240 nan 0.000 0.451 76 I N 3.178 123.838 120.570 0.150 0.000 2.406 76 I HA 0.324 -0.039 4.170 -7.556 0.000 0.290 76 I C 0.812 177.017 176.117 0.145 0.000 0.999 76 I CA -0.863 60.526 61.300 0.149 0.000 1.124 76 I CB 1.789 39.946 38.000 0.261 0.000 1.289 76 I HN 0.608 nan 8.210 nan 0.000 0.441 77 S N 5.333 121.097 115.700 0.107 0.000 2.593 77 S HA 0.302 0.239 4.470 -7.556 0.000 0.269 77 S C -1.943 172.772 174.600 0.192 0.000 1.334 77 S CA -1.002 57.275 58.200 0.129 0.000 1.015 77 S CB 0.914 64.172 63.200 0.095 0.000 0.912 77 S HN 0.386 nan 8.310 nan 0.000 0.541 78 P HA -0.193 nan 4.420 nan 0.000 0.215 78 P C 1.160 178.555 177.300 0.158 0.000 1.157 78 P CA 1.626 64.831 63.100 0.176 0.000 0.874 78 P CB -0.190 31.619 31.700 0.182 0.000 0.790 79 D N -1.818 118.689 120.400 0.177 0.000 2.265 79 D HA -0.210 -0.104 4.640 -7.556 0.000 0.208 79 D C 1.002 177.327 176.300 0.042 0.000 0.977 79 D CA 1.335 55.408 54.000 0.122 0.000 0.871 79 D CB -1.015 39.877 40.800 0.153 0.000 0.925 79 D HN 0.273 nan 8.370 nan 0.000 0.485 80 Y N 0.162 120.474 120.300 0.020 0.000 2.485 80 Y HA 0.510 0.519 4.550 -7.569 0.000 0.260 80 Y C 1.573 177.454 175.900 -0.033 0.000 1.173 80 Y CA -0.115 57.985 58.100 0.000 0.000 1.252 80 Y CB 0.734 39.208 38.460 0.022 0.000 1.123 80 Y HN 0.173 nan 8.280 nan 0.000 0.524 81 A N -1.515 121.336 122.820 0.052 0.000 2.446 81 A HA 0.296 0.083 4.320 -7.556 0.000 0.199 81 A C 0.057 177.456 177.584 -0.308 0.000 1.677 81 A CA -0.093 51.886 52.037 -0.096 0.000 1.600 81 A CB -0.264 18.825 19.000 0.148 0.000 1.583 81 A HN 0.113 nan 8.150 nan 0.000 0.551 82 Y N 1.202 121.528 120.300 0.043 0.000 2.458 82 Y HA 0.403 0.412 4.550 -7.569 0.000 0.256 82 Y C 1.812 177.707 175.900 -0.009 0.000 1.159 82 Y CA 0.169 58.280 58.100 0.018 0.000 1.261 82 Y CB -0.206 38.271 38.460 0.028 0.000 1.119 82 Y HN 0.915 nan 8.280 nan 0.000 0.524 83 G N 1.407 110.263 108.800 0.093 0.000 2.594 83 G HA2 -0.403 -0.976 3.960 -7.556 0.000 0.297 83 G HA3 -0.403 -0.976 3.960 -7.556 0.000 0.297 83 G C 1.474 176.332 174.900 -0.070 0.000 1.273 83 G CA 0.711 45.834 45.100 0.039 0.000 0.974 83 G HN 0.533 nan 8.290 nan 0.000 0.552 84 A N -1.614 121.118 122.820 -0.146 0.000 1.898 84 A HA 0.120 -0.093 4.320 -7.556 0.000 0.216 84 A C 2.706 180.093 177.584 -0.329 0.000 1.181 84 A CA 3.647 55.426 52.037 -0.430 0.000 0.620 84 A CB -1.082 17.818 19.000 -0.166 0.000 0.819 84 A HN 1.979 nan 8.150 nan 0.000 0.442 85 T N -3.291 111.186 114.554 -0.129 0.000 2.942 85 T HA 0.385 0.202 4.350 -7.556 0.000 0.265 85 T C 1.566 176.241 174.700 -0.041 0.000 1.062 85 T CA 1.197 63.252 62.100 -0.075 0.000 1.139 85 T CB -0.808 68.039 68.868 -0.034 0.000 0.883 85 T HN 1.779 nan 8.240 nan 0.000 0.468 86 G N 1.402 110.218 108.800 0.028 0.000 2.552 86 G HA2 -0.241 -0.815 3.960 -7.556 0.000 0.265 86 G HA3 -0.241 -0.815 3.960 -7.556 0.000 0.265 86 G C -0.292 174.648 174.900 0.067 0.000 1.234 86 G CA 0.255 45.389 45.100 0.057 0.000 0.944 86 G HN 1.091 nan 8.290 nan 0.000 0.568 87 H N 0.952 119.928 119.070 -0.156 0.000 3.224 87 H HA 0.494 0.521 4.556 -7.549 0.000 0.331 87 H C -2.424 172.827 175.328 -0.128 0.000 1.002 87 H CA -0.976 54.986 56.048 -0.144 0.000 1.473 87 H CB 2.199 31.804 29.762 -0.262 0.000 1.830 87 H HN 0.545 nan 8.280 nan 0.000 0.485 88 P HA -0.075 nan 4.420 nan 0.000 0.257 88 P C 0.991 178.315 177.300 0.040 0.000 1.153 88 P CA 2.077 65.153 63.100 -0.039 0.000 0.762 88 P CB 0.435 32.077 31.700 -0.096 0.000 0.743 89 G N 2.913 111.719 108.800 0.009 0.000 2.212 89 G HA2 -0.311 -0.884 3.960 -7.556 0.000 0.266 89 G HA3 -0.311 -0.884 3.960 -7.556 0.000 0.266 89 G C 0.680 175.575 174.900 -0.008 0.000 0.978 89 G CA 0.430 45.534 45.100 0.007 0.000 0.632 89 G HN 0.530 nan 8.290 nan 0.000 0.537 90 I N -0.741 119.818 120.570 -0.018 0.000 3.650 90 I HA 0.340 -0.023 4.170 -7.556 0.000 0.261 90 I C 0.251 176.284 176.117 -0.141 0.000 1.154 90 I CA 0.060 61.304 61.300 -0.093 0.000 1.418 90 I CB 0.296 38.192 38.000 -0.172 0.000 1.539 90 I HN -0.067 nan 8.210 nan 0.000 0.449 91 I N 3.841 124.304 120.570 -0.179 0.000 2.389 91 I HA 0.353 -0.011 4.170 -7.556 0.000 0.288 91 I C -2.408 173.645 176.117 -0.107 0.000 0.999 91 I CA -2.396 58.779 61.300 -0.208 0.000 1.129 91 I CB 0.950 38.663 38.000 -0.478 0.000 1.288 91 I HN -0.121 nan 8.210 nan 0.000 0.444 92 P HA 0.285 nan 4.420 nan 0.000 0.274 92 P C -2.699 174.590 177.300 -0.018 0.000 1.256 92 P CA -1.413 61.671 63.100 -0.027 0.000 0.795 92 P CB -0.250 31.446 31.700 -0.007 0.000 1.038 93 P HA -0.002 nan 4.420 nan 0.000 0.271 93 P C 0.066 177.360 177.300 -0.010 0.000 1.218 93 P CA 0.473 63.514 63.100 -0.098 0.000 0.780 93 P CB -0.082 31.548 31.700 -0.117 0.000 0.901 94 H N -1.761 117.344 119.070 0.059 0.000 2.776 94 H HA -0.182 -0.160 4.556 -7.556 0.000 0.300 94 H C 0.237 175.603 175.328 0.062 0.000 1.161 94 H CA 0.903 56.987 56.048 0.060 0.000 1.147 94 H CB -2.045 27.743 29.762 0.043 0.000 1.366 94 H HN 0.633 nan 8.280 nan 0.000 0.397 95 A N 1.081 123.985 122.820 0.140 0.000 2.328 95 A HA 0.459 0.246 4.320 -7.556 0.000 0.284 95 A C 0.712 178.371 177.584 0.126 0.000 1.160 95 A CA -0.155 51.949 52.037 0.111 0.000 0.818 95 A CB 0.660 19.699 19.000 0.066 0.000 1.087 95 A HN 0.224 nan 8.150 nan 0.000 0.504 96 T N 3.479 118.093 114.554 0.101 0.000 2.817 96 T HA 0.503 0.320 4.350 -7.556 0.000 0.293 96 T C -0.068 174.684 174.700 0.086 0.000 0.964 96 T CA 0.202 62.363 62.100 0.103 0.000 1.085 96 T CB 0.017 68.930 68.868 0.076 0.000 0.921 96 T HN 0.438 nan 8.240 nan 0.000 0.502 97 L N 2.966 124.263 121.223 0.124 0.000 2.334 97 L HA 0.773 0.579 4.340 -7.556 0.000 0.273 97 L C -0.603 176.319 176.870 0.085 0.000 1.013 97 L CA -1.237 53.640 54.840 0.062 0.000 0.816 97 L CB 1.815 43.939 42.059 0.108 0.000 1.278 97 L HN 0.276 nan 8.230 nan 0.000 0.431 98 V N 1.910 121.792 119.914 -0.054 0.000 2.487 98 V HA 0.482 0.068 4.120 -7.556 0.000 0.298 98 V C -0.868 175.196 176.094 -0.051 0.000 1.028 98 V CA -0.394 61.926 62.300 0.034 0.000 0.860 98 V CB 1.701 33.533 31.823 0.015 0.000 0.991 98 V HN 0.388 nan 8.190 nan 0.000 0.427 99 F N 2.249 122.273 119.950 0.123 0.000 2.520 99 F HA 0.493 0.790 4.527 -7.049 0.000 0.322 99 F C 0.084 175.952 175.800 0.113 0.000 1.103 99 F CA -0.697 57.409 58.000 0.177 0.000 0.926 99 F CB 1.805 40.975 39.000 0.283 0.000 1.154 99 F HN 0.436 nan 8.300 nan 0.000 0.453 100 D N 3.324 123.914 120.400 0.318 0.000 2.359 100 D HA 0.431 0.537 4.640 -7.556 0.000 0.230 100 D C -1.226 175.228 176.300 0.256 0.000 1.118 100 D CA -0.038 54.083 54.000 0.201 0.000 0.844 100 D CB 1.223 42.106 40.800 0.137 0.000 1.059 100 D HN 0.212 nan 8.370 nan 0.000 0.493 101 V N 3.932 123.941 119.914 0.158 0.000 2.604 101 V HA 0.413 -0.001 4.120 -7.556 0.000 0.305 101 V C -0.068 176.077 176.094 0.085 0.000 1.043 101 V CA -0.905 61.469 62.300 0.123 0.000 0.888 101 V CB 1.866 33.610 31.823 -0.131 0.000 0.995 101 V HN 0.534 nan 8.190 nan 0.000 0.429 102 E N 3.348 123.630 120.200 0.136 0.000 2.216 102 E HA 0.440 0.256 4.350 -7.556 0.000 0.260 102 E C -1.504 175.161 176.600 0.109 0.000 0.880 102 E CA -0.879 55.586 56.400 0.107 0.000 0.765 102 E CB 1.773 31.550 29.700 0.128 0.000 1.174 102 E HN 0.587 nan 8.360 nan 0.000 0.417 103 L N 6.669 127.924 121.223 0.054 0.000 2.342 103 L HA 0.212 0.019 4.340 -7.556 0.000 0.285 103 L C 0.048 176.938 176.870 0.033 0.000 1.095 103 L CA 0.381 55.248 54.840 0.046 0.000 0.843 103 L CB 0.344 42.404 42.059 0.002 0.000 1.201 103 L HN 0.818 nan 8.230 nan 0.000 0.445 104 L N 4.515 125.769 121.223 0.051 0.000 2.102 104 L HA 0.115 -0.078 4.340 -7.556 0.000 0.202 104 L C 0.758 177.632 176.870 0.007 0.000 1.076 104 L CA 0.738 55.600 54.840 0.037 0.000 0.761 104 L CB -0.477 41.613 42.059 0.052 0.000 0.921 104 L HN 0.699 nan 8.230 nan 0.000 0.444 105 K N -0.868 119.530 120.400 -0.003 0.000 2.658 105 K HA 0.553 0.340 4.320 -7.556 0.000 0.293 105 K C -1.558 175.020 176.600 -0.037 0.000 1.026 105 K CA -0.845 55.429 56.287 -0.022 0.000 0.871 105 K CB 1.522 34.012 32.500 -0.018 0.000 1.524 105 K HN -0.157 nan 8.250 nan 0.000 0.400 106 L N 1.249 122.445 121.223 -0.046 0.000 2.346 106 L HA 0.559 0.366 4.340 -7.556 0.000 0.274 106 L C -0.504 176.334 176.870 -0.053 0.000 1.007 106 L CA -0.483 54.321 54.840 -0.060 0.000 0.818 106 L CB 1.918 43.943 42.059 -0.057 0.000 1.284 106 L HN 0.926 nan 8.230 nan 0.000 0.424 107 E N 0.000 120.162 120.200 -0.064 0.000 2.725 107 E HA 0.000 -0.183 4.350 -7.556 0.000 0.291 107 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 107 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440