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 1ugm_1_A DATA FIRST_RESID 5 DATA SEQUENCE KTFKQRRSFE QRVEDVRLIR EQHPTKIPVI IERYKGEKQL PVLDKTKFLV DATA SEQUENCE PDHVNMSELI KIIRRRLQLN ANQAFFLLVN GHSMVSVSTP ISEVYESERD DATA SEQUENCE EDGFLYMVYA SQE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.614 176.600 0.023 0.000 0.988 5 K CA 0.000 56.289 56.287 0.003 0.000 0.838 5 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 6 T N -0.110 114.464 114.554 0.033 0.000 2.788 6 T HA 0.182 4.533 4.350 0.002 0.000 0.287 6 T C 0.883 175.652 174.700 0.114 0.000 1.007 6 T CA -0.198 61.952 62.100 0.083 0.000 1.005 6 T CB 0.215 69.131 68.868 0.081 0.000 1.012 6 T HN 0.443 nan 8.240 nan 0.000 0.530 7 F N 1.719 121.697 119.950 0.048 0.000 2.095 7 F HA -0.027 4.500 4.527 0.001 0.000 0.298 7 F C 2.327 178.165 175.800 0.063 0.000 1.104 7 F CA 1.782 59.807 58.000 0.041 0.000 1.232 7 F CB -0.149 38.876 39.000 0.041 0.000 0.987 7 F HN 0.564 nan 8.300 nan 0.000 0.475 8 K N -0.370 120.110 120.400 0.134 0.000 2.209 8 K HA -0.181 4.140 4.320 0.002 0.000 0.204 8 K C 1.936 178.509 176.600 -0.045 0.000 1.048 8 K CA 1.579 57.886 56.287 0.033 0.000 0.940 8 K CB -0.224 32.317 32.500 0.069 0.000 0.729 8 K HN 0.490 nan 8.250 nan 0.000 0.451 9 Q N -0.353 119.425 119.800 -0.037 0.000 2.331 9 Q HA -0.019 4.322 4.340 0.002 0.000 0.203 9 Q C 1.929 177.885 176.000 -0.073 0.000 0.944 9 Q CA 0.535 56.315 55.803 -0.038 0.000 0.892 9 Q CB 0.182 28.910 28.738 -0.017 0.000 0.983 9 Q HN 0.150 nan 8.270 nan 0.000 0.482 10 R N 0.290 120.713 120.500 -0.129 0.000 2.075 10 R HA 0.056 4.397 4.340 0.002 0.000 0.226 10 R C 0.214 176.394 176.300 -0.200 0.000 1.114 10 R CA 0.807 56.814 56.100 -0.154 0.000 0.972 10 R CB 0.503 30.696 30.300 -0.177 0.000 0.869 10 R HN -0.021 nan 8.270 nan 0.000 0.437 11 R N 0.072 120.382 120.500 -0.316 0.000 2.670 11 R HA 0.247 4.588 4.340 0.002 0.000 0.289 11 R C -0.550 175.668 176.300 -0.137 0.000 0.965 11 R CA -0.511 55.434 56.100 -0.257 0.000 0.899 11 R CB 1.999 32.048 30.300 -0.418 0.000 1.173 11 R HN 0.124 nan 8.270 nan 0.000 0.456 12 S N 1.159 116.832 115.700 -0.045 0.000 2.584 12 S HA 0.009 4.480 4.470 0.002 0.000 0.270 12 S C 1.024 175.683 174.600 0.097 0.000 1.346 12 S CA -0.576 57.648 58.200 0.040 0.000 1.018 12 S CB 0.419 63.651 63.200 0.053 0.000 0.899 12 S HN 0.647 nan 8.310 nan 0.000 0.542 13 F N 1.316 121.287 119.950 0.036 0.000 2.126 13 F HA -0.120 4.408 4.527 0.001 0.000 0.299 13 F C 2.447 178.300 175.800 0.089 0.000 1.096 13 F CA 2.223 60.270 58.000 0.078 0.000 1.255 13 F CB -0.419 38.618 39.000 0.062 0.000 0.997 13 F HN 0.946 nan 8.300 nan 0.000 0.479 14 E N -0.220 120.068 120.200 0.147 0.000 2.077 14 E HA -0.289 4.062 4.350 0.002 0.000 0.193 14 E C 2.167 178.755 176.600 -0.021 0.000 0.989 14 E CA 1.639 58.071 56.400 0.054 0.000 0.800 14 E CB -0.261 29.504 29.700 0.108 0.000 0.746 14 E HN 0.626 nan 8.360 nan 0.000 0.452 15 Q N -0.203 119.601 119.800 0.007 0.000 2.119 15 Q HA -0.110 4.231 4.340 0.002 0.000 0.201 15 Q C 2.320 178.352 176.000 0.053 0.000 0.972 15 Q CA 1.194 57.008 55.803 0.018 0.000 0.847 15 Q CB 0.038 28.779 28.738 0.006 0.000 0.903 15 Q HN 0.211 nan 8.270 nan 0.000 0.433 16 R N -0.330 120.201 120.500 0.052 0.000 2.066 16 R HA -0.087 4.254 4.340 0.002 0.000 0.232 16 R C 2.311 178.659 176.300 0.080 0.000 1.131 16 R CA 1.216 57.467 56.100 0.252 0.000 0.955 16 R CB -0.318 30.169 30.300 0.313 0.000 0.851 16 R HN 0.088 nan 8.270 nan 0.000 0.432 17 V N 1.199 120.998 119.914 -0.193 0.000 2.392 17 V HA -0.235 3.886 4.120 0.002 0.000 0.249 17 V C 2.184 178.211 176.094 -0.112 0.000 1.059 17 V CA 1.871 64.032 62.300 -0.232 0.000 1.051 17 V CB -0.413 31.215 31.823 -0.327 0.000 0.658 17 V HN 0.252 nan 8.190 nan 0.000 0.455 18 E N 0.394 120.562 120.200 -0.054 0.000 2.072 18 E HA -0.183 4.168 4.350 0.002 0.000 0.191 18 E C 1.873 178.476 176.600 0.004 0.000 0.985 18 E CA 1.313 57.704 56.400 -0.015 0.000 0.801 18 E CB -0.365 29.340 29.700 0.008 0.000 0.750 18 E HN 0.611 nan 8.360 nan 0.000 0.452 19 D N -0.532 119.904 120.400 0.060 0.000 2.117 19 D HA -0.131 4.510 4.640 0.002 0.000 0.197 19 D C 2.025 178.300 176.300 -0.042 0.000 0.987 19 D CA 1.115 55.181 54.000 0.109 0.000 0.829 19 D CB -0.320 40.703 40.800 0.370 0.000 0.961 19 D HN 0.100 nan 8.370 nan 0.000 0.460 20 V N 1.712 121.480 119.914 -0.244 0.000 2.343 20 V HA -0.220 3.902 4.120 0.002 0.000 0.247 20 V C 2.529 178.523 176.094 -0.168 0.000 1.051 20 V CA 1.421 63.491 62.300 -0.383 0.000 1.036 20 V CB -0.322 31.196 31.823 -0.507 0.000 0.654 20 V HN 0.148 nan 8.190 nan 0.000 0.451 21 R N -0.412 120.025 120.500 -0.104 0.000 2.091 21 R HA -0.145 4.196 4.340 0.002 0.000 0.238 21 R C 2.223 178.502 176.300 -0.035 0.000 1.136 21 R CA 1.465 57.532 56.100 -0.055 0.000 0.959 21 R CB -0.959 29.320 30.300 -0.035 0.000 0.856 21 R HN 0.423 nan 8.270 nan 0.000 0.437 22 L N 1.224 122.435 121.223 -0.022 0.000 2.083 22 L HA -0.070 4.271 4.340 0.002 0.000 0.209 22 L C 2.158 179.036 176.870 0.012 0.000 1.083 22 L CA 1.478 56.318 54.840 0.000 0.000 0.752 22 L CB -0.284 41.789 42.059 0.024 0.000 0.899 22 L HN 0.064 nan 8.230 nan 0.000 0.433 23 I N -1.008 119.571 120.570 0.015 0.000 2.394 23 I HA -0.251 3.920 4.170 0.002 0.000 0.251 23 I C 2.533 178.663 176.117 0.023 0.000 1.136 23 I CA 0.873 62.210 61.300 0.061 0.000 1.425 23 I CB -0.352 37.650 38.000 0.003 0.000 1.079 23 I HN 0.248 nan 8.210 nan 0.000 0.425 24 R N 0.465 120.949 120.500 -0.027 0.000 2.092 24 R HA -0.126 4.215 4.340 0.002 0.000 0.231 24 R C 2.173 178.454 176.300 -0.031 0.000 1.119 24 R CA 1.035 57.116 56.100 -0.032 0.000 0.970 24 R CB -0.122 30.158 30.300 -0.033 0.000 0.864 24 R HN 0.368 nan 8.270 nan 0.000 0.440 25 E N 0.679 120.858 120.200 -0.036 0.000 2.046 25 E HA -0.149 4.202 4.350 0.002 0.000 0.190 25 E C 1.956 178.498 176.600 -0.095 0.000 0.982 25 E CA 1.192 57.561 56.400 -0.050 0.000 0.800 25 E CB 0.067 29.743 29.700 -0.041 0.000 0.756 25 E HN 0.447 nan 8.360 nan 0.000 0.449 26 Q N -0.522 119.195 119.800 -0.138 0.000 2.354 26 Q HA 0.000 4.341 4.340 0.002 0.000 0.203 26 Q C 0.228 175.838 176.000 -0.650 0.000 0.933 26 Q CA 0.625 56.218 55.803 -0.349 0.000 0.901 26 Q CB 0.440 28.962 28.738 -0.359 0.000 1.007 26 Q HN 0.302 nan 8.270 nan 0.000 0.495 27 H N -1.171 117.882 119.070 -0.028 0.000 2.597 27 H HA 0.176 4.733 4.556 0.001 0.000 0.225 27 H C -2.108 173.194 175.328 -0.042 0.000 1.422 27 H CA -1.637 54.393 56.048 -0.030 0.000 1.335 27 H CB 1.052 30.796 29.762 -0.031 0.000 1.783 27 H HN 0.072 nan 8.280 nan 0.000 0.513 28 P HA -0.173 nan 4.420 nan 0.000 0.217 28 P C 1.709 179.007 177.300 -0.003 0.000 1.151 28 P CA 1.861 64.957 63.100 -0.006 0.000 0.849 28 P CB 0.080 31.771 31.700 -0.015 0.000 0.787 29 T N -5.025 109.540 114.554 0.018 0.000 3.169 29 T HA 0.114 4.465 4.350 0.002 0.000 0.250 29 T C 0.634 175.336 174.700 0.003 0.000 1.111 29 T CA 0.015 62.124 62.100 0.016 0.000 1.010 29 T CB -0.360 68.531 68.868 0.037 0.000 0.984 29 T HN -0.108 nan 8.240 nan 0.000 0.537 30 K N 1.340 121.733 120.400 -0.010 0.000 2.156 30 K HA 0.512 4.833 4.320 0.002 0.000 0.254 30 K C -0.445 176.070 176.600 -0.142 0.000 0.950 30 K CA -1.123 55.133 56.287 -0.051 0.000 0.849 30 K CB 1.564 34.045 32.500 -0.031 0.000 1.100 30 K HN 0.109 nan 8.250 nan 0.000 0.434 31 I N 4.284 124.747 120.570 -0.178 0.000 2.331 31 I HA 0.188 4.360 4.170 0.002 0.000 0.292 31 I C -2.048 173.960 176.117 -0.182 0.000 0.998 31 I CA -2.950 58.161 61.300 -0.315 0.000 1.267 31 I CB 1.060 38.891 38.000 -0.281 0.000 1.386 31 I HN 0.183 nan 8.210 nan 0.000 0.476 32 P HA 0.184 nan 4.420 nan 0.000 0.279 32 P C -0.666 176.730 177.300 0.160 0.000 1.318 32 P CA -0.019 63.076 63.100 -0.008 0.000 0.819 32 P CB 0.942 32.522 31.700 -0.200 0.000 0.927 33 V N 5.850 125.847 119.914 0.137 0.000 2.628 33 V HA 0.389 4.510 4.120 0.002 0.000 0.306 33 V C 0.414 176.478 176.094 -0.049 0.000 1.045 33 V CA -0.810 61.532 62.300 0.069 0.000 0.905 33 V CB 2.305 34.153 31.823 0.040 0.000 0.997 33 V HN 0.387 nan 8.190 nan 0.000 0.436 34 I N 5.346 125.749 120.570 -0.278 0.000 2.339 34 I HA 0.503 4.674 4.170 0.002 0.000 0.290 34 I C -0.308 175.730 176.117 -0.133 0.000 0.994 34 I CA -0.357 60.669 61.300 -0.456 0.000 1.191 34 I CB 1.469 38.856 38.000 -1.021 0.000 1.343 34 I HN 0.463 nan 8.210 nan 0.000 0.458 35 I N 6.301 126.892 120.570 0.034 0.000 2.410 35 I HA 0.385 4.556 4.170 0.002 0.000 0.286 35 I C -0.131 176.100 176.117 0.189 0.000 1.009 35 I CA -0.453 60.911 61.300 0.106 0.000 1.111 35 I CB 1.639 39.626 38.000 -0.023 0.000 1.262 35 I HN 0.502 nan 8.210 nan 0.000 0.443 36 E N 5.053 125.343 120.200 0.150 0.000 2.312 36 E HA 0.487 4.838 4.350 0.002 0.000 0.267 36 E C -0.898 175.579 176.600 -0.204 0.000 0.894 36 E CA -1.105 55.334 56.400 0.066 0.000 0.773 36 E CB 2.994 32.737 29.700 0.072 0.000 1.241 36 E HN 0.429 nan 8.360 nan 0.000 0.432 37 R N 1.708 121.977 120.500 -0.384 0.000 2.441 37 R HA 0.120 4.461 4.340 0.002 0.000 0.284 37 R C -0.812 175.291 176.300 -0.328 0.000 1.070 37 R CA -0.443 55.161 56.100 -0.827 0.000 1.047 37 R CB 0.490 30.455 30.300 -0.558 0.000 1.016 37 R HN 0.596 nan 8.270 nan 0.000 0.477 38 Y N 4.095 124.159 120.300 -0.392 0.000 2.717 38 Y HA -0.069 4.482 4.550 0.002 0.000 0.330 38 Y C 0.584 176.410 175.900 -0.123 0.000 1.217 38 Y CA 0.281 58.269 58.100 -0.186 0.000 1.506 38 Y CB 0.828 39.206 38.460 -0.137 0.000 1.268 38 Y HN 0.619 nan 8.280 nan 0.000 0.561 39 K N 4.072 124.111 120.400 -0.602 0.000 2.211 39 K HA -0.093 4.228 4.320 0.002 0.000 0.204 39 K C 1.821 178.031 176.600 -0.651 0.000 1.047 39 K CA 1.282 57.255 56.287 -0.523 0.000 0.935 39 K CB -0.642 31.642 32.500 -0.359 0.000 0.728 39 K HN 0.962 nan 8.250 nan 0.000 0.452 40 G N 0.689 108.700 108.800 -1.315 0.000 2.880 40 G HA2 -0.097 3.864 3.960 0.002 0.000 0.209 40 G HA3 -0.097 3.864 3.960 0.002 0.000 0.209 40 G C 0.299 175.093 174.900 -0.177 0.000 1.157 40 G CA -0.234 44.488 45.100 -0.630 0.000 0.779 40 G HN 0.204 nan 8.290 nan 0.000 0.539 41 E N 1.038 121.176 120.200 -0.103 0.000 2.465 41 E HA 0.144 4.495 4.350 0.002 0.000 0.260 41 E C 1.472 178.103 176.600 0.051 0.000 0.980 41 E CA 0.298 56.765 56.400 0.112 0.000 0.927 41 E CB 0.688 30.462 29.700 0.122 0.000 0.934 41 E HN 0.486 nan 8.360 nan 0.000 0.459 42 K N 3.059 123.509 120.400 0.083 0.000 2.443 42 K HA 0.080 4.401 4.320 0.002 0.000 0.200 42 K C 1.249 177.895 176.600 0.078 0.000 1.278 42 K CA -0.387 55.937 56.287 0.062 0.000 0.925 42 K CB 0.009 32.540 32.500 0.052 0.000 1.225 42 K HN 0.266 nan 8.250 nan 0.000 0.514 43 Q N 1.200 121.060 119.800 0.099 0.000 1.994 43 Q HA 0.054 4.395 4.340 0.002 0.000 0.198 43 Q C 0.665 176.738 176.000 0.121 0.000 0.976 43 Q CA 0.702 56.565 55.803 0.100 0.000 0.828 43 Q CB -0.439 28.363 28.738 0.107 0.000 0.894 43 Q HN 0.178 nan 8.270 nan 0.000 0.432 44 L N 3.759 125.085 121.223 0.172 0.000 2.490 44 L HA 0.073 4.414 4.340 0.002 0.000 0.274 44 L C -1.833 175.169 176.870 0.220 0.000 1.201 44 L CA -0.843 54.137 54.840 0.234 0.000 0.869 44 L CB -0.372 41.926 42.059 0.399 0.000 1.123 44 L HN 0.104 nan 8.230 nan 0.000 0.484 45 P HA 0.208 nan 4.420 nan 0.000 0.279 45 P C -0.800 176.642 177.300 0.237 0.000 1.276 45 P CA -0.480 62.717 63.100 0.162 0.000 0.801 45 P CB 1.019 32.782 31.700 0.105 0.000 1.127 46 V N 0.971 120.991 119.914 0.177 0.000 2.644 46 V HA 0.180 4.301 4.120 0.002 0.000 0.295 46 V C 1.039 177.250 176.094 0.195 0.000 1.053 46 V CA -0.605 61.816 62.300 0.202 0.000 0.987 46 V CB 0.760 32.654 31.823 0.120 0.000 1.006 46 V HN 0.361 nan 8.190 nan 0.000 0.472 47 L N 2.599 123.971 121.223 0.247 0.000 2.466 47 L HA 0.207 4.548 4.340 0.002 0.000 0.257 47 L C 1.464 178.426 176.870 0.153 0.000 1.189 47 L CA -0.118 54.849 54.840 0.212 0.000 0.813 47 L CB 0.495 42.743 42.059 0.315 0.000 1.118 47 L HN 0.917 nan 8.230 nan 0.000 0.471 48 D N -0.623 119.852 120.400 0.125 0.000 2.269 48 D HA -0.082 4.559 4.640 0.002 0.000 0.208 48 D C 0.181 176.495 176.300 0.023 0.000 0.963 48 D CA 0.818 54.855 54.000 0.061 0.000 0.864 48 D CB 0.159 40.981 40.800 0.037 0.000 0.936 48 D HN 0.511 nan 8.370 nan 0.000 0.505 49 K N -2.676 117.735 120.400 0.018 0.000 2.466 49 K HA 0.511 4.832 4.320 0.002 0.000 0.277 49 K C -0.410 176.174 176.600 -0.028 0.000 1.039 49 K CA -0.890 55.338 56.287 -0.097 0.000 0.904 49 K CB 1.395 33.706 32.500 -0.315 0.000 1.506 49 K HN -0.234 nan 8.250 nan 0.000 0.441 50 T N -0.568 113.926 114.554 -0.100 0.000 3.056 50 T HA 0.033 4.384 4.350 0.002 0.000 0.241 50 T C -0.139 174.489 174.700 -0.120 0.000 1.006 50 T CA 0.554 62.650 62.100 -0.008 0.000 1.115 50 T CB 0.022 68.889 68.868 -0.001 0.000 0.939 50 T HN 0.607 nan 8.240 nan 0.000 0.462 51 K N 0.958 121.149 120.400 -0.348 0.000 2.156 51 K HA 0.573 4.894 4.320 0.002 0.000 0.271 51 K C -1.564 174.797 176.600 -0.399 0.000 0.995 51 K CA -0.554 55.533 56.287 -0.332 0.000 0.890 51 K CB 0.799 33.072 32.500 -0.379 0.000 1.073 51 K HN -0.018 nan 8.250 nan 0.000 0.454 52 F N 2.105 121.978 119.950 -0.129 0.000 2.563 52 F HA 0.379 4.907 4.527 0.002 0.000 0.316 52 F C -0.861 174.887 175.800 -0.087 0.000 1.076 52 F CA -1.274 56.669 58.000 -0.095 0.000 0.921 52 F CB 1.611 40.560 39.000 -0.085 0.000 1.209 52 F HN 0.275 nan 8.300 nan 0.000 0.462 53 L N 3.626 124.881 121.223 0.052 0.000 2.283 53 L HA 0.499 4.840 4.340 0.002 0.000 0.281 53 L C -0.559 176.303 176.870 -0.013 0.000 1.033 53 L CA -0.393 54.427 54.840 -0.034 0.000 0.848 53 L CB 1.004 42.960 42.059 -0.172 0.000 1.226 53 L HN 0.293 nan 8.230 nan 0.000 0.429 54 V N 5.670 125.572 119.914 -0.021 0.000 2.383 54 V HA 0.395 4.516 4.120 0.002 0.000 0.275 54 V C -1.901 174.146 176.094 -0.077 0.000 1.036 54 V CA -1.811 60.461 62.300 -0.047 0.000 0.889 54 V CB 1.295 33.081 31.823 -0.061 0.000 0.985 54 V HN 0.546 nan 8.190 nan 0.000 0.459 55 P HA -0.036 nan 4.420 nan 0.000 0.261 55 P C 0.352 177.576 177.300 -0.127 0.000 1.173 55 P CA 0.244 63.311 63.100 -0.055 0.000 0.760 55 P CB 0.544 32.236 31.700 -0.012 0.000 0.783 56 D N 2.734 123.111 120.400 -0.038 0.000 2.392 56 D HA -0.207 4.434 4.640 0.002 0.000 0.228 56 D C 1.118 177.408 176.300 -0.015 0.000 1.003 56 D CA 1.124 55.097 54.000 -0.045 0.000 0.917 56 D CB -0.652 40.130 40.800 -0.030 0.000 0.890 56 D HN 0.602 nan 8.370 nan 0.000 0.532 57 H N -0.095 118.967 119.070 -0.013 0.000 2.563 57 H HA 0.128 4.685 4.556 0.001 0.000 0.264 57 H C 0.767 176.093 175.328 -0.004 0.000 0.957 57 H CA 0.116 56.161 56.048 -0.005 0.000 1.173 57 H CB -0.520 29.239 29.762 -0.005 0.000 1.420 57 H HN 0.085 nan 8.280 nan 0.000 0.551 58 V N 2.175 121.782 119.914 -0.513 0.000 2.732 58 V HA 0.244 4.365 4.120 0.002 0.000 0.297 58 V C 0.071 176.094 176.094 -0.119 0.000 1.060 58 V CA -0.949 61.172 62.300 -0.299 0.000 1.038 58 V CB 1.133 32.766 31.823 -0.317 0.000 1.003 58 V HN 0.478 nan 8.190 nan 0.000 0.481 59 N N 4.312 122.976 118.700 -0.059 0.000 2.447 59 N HA 0.357 5.098 4.740 0.002 0.000 0.271 59 N C 0.625 176.117 175.510 -0.030 0.000 1.226 59 N CA -0.916 52.119 53.050 -0.025 0.000 0.980 59 N CB 0.237 38.723 38.487 -0.002 0.000 1.206 59 N HN 0.501 nan 8.380 nan 0.000 0.558 60 M N -0.557 119.037 119.600 -0.010 0.000 2.202 60 M HA -0.106 4.375 4.480 0.002 0.000 0.262 60 M C 1.886 178.181 176.300 -0.008 0.000 1.063 60 M CA 1.147 56.443 55.300 -0.005 0.000 1.097 60 M CB -1.597 31.010 32.600 0.013 0.000 1.382 60 M HN 0.802 nan 8.290 nan 0.000 0.413 61 S N 0.255 115.950 115.700 -0.007 0.000 2.356 61 S HA -0.203 4.268 4.470 0.002 0.000 0.223 61 S C 1.932 176.512 174.600 -0.033 0.000 1.032 61 S CA 1.908 60.101 58.200 -0.011 0.000 1.005 61 S CB -0.084 63.112 63.200 -0.007 0.000 0.867 61 S HN 0.475 nan 8.310 nan 0.000 0.449 62 E N 0.762 120.937 120.200 -0.041 0.000 2.106 62 E HA -0.076 4.275 4.350 0.002 0.000 0.192 62 E C 1.910 178.460 176.600 -0.083 0.000 0.984 62 E CA 1.021 57.385 56.400 -0.059 0.000 0.806 62 E CB -0.684 28.981 29.700 -0.058 0.000 0.750 62 E HN 0.457 nan 8.360 nan 0.000 0.458 63 L N 0.398 121.573 121.223 -0.080 0.000 2.083 63 L HA -0.063 4.278 4.340 0.002 0.000 0.209 63 L C 2.147 178.951 176.870 -0.109 0.000 1.083 63 L CA 1.589 56.369 54.840 -0.099 0.000 0.752 63 L CB -0.522 41.489 42.059 -0.080 0.000 0.899 63 L HN 0.274 nan 8.230 nan 0.000 0.433 64 I N -0.645 119.886 120.570 -0.065 0.000 2.179 64 I HA -0.345 3.826 4.170 0.002 0.000 0.242 64 I C 2.434 178.425 176.117 -0.210 0.000 1.088 64 I CA 1.457 62.720 61.300 -0.062 0.000 1.357 64 I CB -0.357 37.661 38.000 0.030 0.000 1.051 64 I HN 0.249 nan 8.210 nan 0.000 0.409 65 K N 0.695 121.001 120.400 -0.157 0.000 2.063 65 K HA -0.155 4.166 4.320 0.002 0.000 0.208 65 K C 2.069 178.546 176.600 -0.205 0.000 1.048 65 K CA 1.428 57.609 56.287 -0.176 0.000 0.928 65 K CB -0.188 32.244 32.500 -0.114 0.000 0.713 65 K HN 0.306 nan 8.250 nan 0.000 0.442 66 I N 1.043 121.504 120.570 -0.182 0.000 2.179 66 I HA -0.290 3.881 4.170 0.002 0.000 0.242 66 I C 2.104 178.072 176.117 -0.249 0.000 1.088 66 I CA 0.919 62.112 61.300 -0.178 0.000 1.357 66 I CB -0.281 37.628 38.000 -0.151 0.000 1.051 66 I HN 0.112 nan 8.210 nan 0.000 0.409 67 I N 0.714 121.088 120.570 -0.328 0.000 2.226 67 I HA -0.239 3.932 4.170 0.002 0.000 0.245 67 I C 2.626 178.402 176.117 -0.569 0.000 1.100 67 I CA 1.570 62.605 61.300 -0.441 0.000 1.374 67 I CB -1.370 36.371 38.000 -0.432 0.000 1.057 67 I HN 0.250 nan 8.210 nan 0.000 0.413 68 R N 0.250 120.336 120.500 -0.691 0.000 2.105 68 R HA -0.134 4.207 4.340 0.002 0.000 0.239 68 R C 2.421 178.500 176.300 -0.369 0.000 1.135 68 R CA 1.143 56.848 56.100 -0.658 0.000 0.967 68 R CB -0.238 29.724 30.300 -0.563 0.000 0.861 68 R HN 0.382 nan 8.270 nan 0.000 0.442 69 R N -0.085 120.248 120.500 -0.278 0.000 2.090 69 R HA -0.053 4.288 4.340 0.002 0.000 0.228 69 R C 2.312 178.522 176.300 -0.150 0.000 1.110 69 R CA 0.870 56.862 56.100 -0.179 0.000 0.973 69 R CB -0.184 30.033 30.300 -0.137 0.000 0.869 69 R HN 0.160 nan 8.270 nan 0.000 0.440 70 R N 0.807 121.207 120.500 -0.168 0.000 2.115 70 R HA -0.025 4.316 4.340 0.002 0.000 0.230 70 R C 1.895 178.132 176.300 -0.105 0.000 1.111 70 R CA 0.907 56.943 56.100 -0.106 0.000 0.976 70 R CB 0.003 30.250 30.300 -0.088 0.000 0.870 70 R HN 0.190 nan 8.270 nan 0.000 0.445 71 L N 0.460 121.576 121.223 -0.177 0.000 2.554 71 L HA 0.035 4.376 4.340 0.002 0.000 0.226 71 L C 0.276 177.083 176.870 -0.104 0.000 1.137 71 L CA 0.373 55.126 54.840 -0.145 0.000 0.863 71 L CB -0.000 41.918 42.059 -0.235 0.000 0.985 71 L HN 0.253 nan 8.230 nan 0.000 0.451 72 Q N 0.395 120.127 119.800 -0.112 0.000 2.463 72 Q HA -0.187 4.154 4.340 0.002 0.000 0.299 72 Q C -0.472 175.480 176.000 -0.079 0.000 1.353 72 Q CA 0.276 56.030 55.803 -0.082 0.000 0.828 72 Q CB -1.774 26.935 28.738 -0.048 0.000 1.157 72 Q HN 0.460 nan 8.270 nan 0.000 0.436 73 L N 0.866 122.021 121.223 -0.114 0.000 2.456 73 L HA 0.389 4.730 4.340 0.002 0.000 0.257 73 L C 1.099 177.922 176.870 -0.079 0.000 1.162 73 L CA -0.626 54.157 54.840 -0.094 0.000 0.808 73 L CB 0.387 42.364 42.059 -0.137 0.000 1.136 73 L HN 0.284 nan 8.230 nan 0.000 0.466 74 N N 0.452 119.120 118.700 -0.054 0.000 2.443 74 N HA 0.278 5.019 4.740 0.002 0.000 0.293 74 N C 0.398 175.881 175.510 -0.045 0.000 1.159 74 N CA -0.351 52.672 53.050 -0.044 0.000 0.904 74 N CB 1.961 40.433 38.487 -0.026 0.000 1.214 74 N HN 0.655 nan 8.380 nan 0.000 0.513 75 A N 1.088 123.883 122.820 -0.042 0.000 2.139 75 A HA -0.222 4.099 4.320 0.002 0.000 0.221 75 A C 1.265 178.833 177.584 -0.027 0.000 1.159 75 A CA 1.278 53.291 52.037 -0.039 0.000 0.662 75 A CB -0.643 18.338 19.000 -0.031 0.000 0.796 75 A HN 0.754 nan 8.150 nan 0.000 0.463 76 N N -0.157 118.532 118.700 -0.017 0.000 2.405 76 N HA 0.005 4.746 4.740 0.002 0.000 0.175 76 N C 0.227 175.738 175.510 0.002 0.000 1.051 76 N CA 0.295 53.343 53.050 -0.004 0.000 0.899 76 N CB -0.129 38.359 38.487 0.002 0.000 1.000 76 N HN 0.650 nan 8.380 nan 0.000 0.451 77 Q N 0.802 120.600 119.800 -0.003 0.000 2.297 77 Q HA 0.430 4.771 4.340 0.002 0.000 0.267 77 Q C -0.176 175.827 176.000 0.005 0.000 1.006 77 Q CA -0.286 55.525 55.803 0.014 0.000 0.896 77 Q CB 1.013 29.760 28.738 0.016 0.000 1.186 77 Q HN 0.169 nan 8.270 nan 0.000 0.392 78 A N 3.015 125.846 122.820 0.018 0.000 2.407 78 A HA 0.467 4.789 4.320 0.002 0.000 0.248 78 A C -0.856 176.676 177.584 -0.086 0.000 1.082 78 A CA 0.021 52.016 52.037 -0.069 0.000 0.785 78 A CB 0.267 19.296 19.000 0.049 0.000 1.020 78 A HN 0.663 nan 8.150 nan 0.000 0.489 79 F N 1.324 120.908 119.950 -0.610 0.000 2.588 79 F HA 0.650 5.178 4.527 0.002 0.000 0.318 79 F C -1.810 173.499 175.800 -0.818 0.000 1.155 79 F CA -1.006 56.702 58.000 -0.486 0.000 0.967 79 F CB 1.370 40.192 39.000 -0.297 0.000 1.236 79 F HN 0.458 nan 8.300 nan 0.000 0.455 80 F N 6.706 126.269 119.950 -0.646 0.000 2.529 80 F HA 0.651 5.179 4.527 0.001 0.000 0.320 80 F C -1.264 174.176 175.800 -0.601 0.000 1.118 80 F CA -1.059 56.673 58.000 -0.447 0.000 0.915 80 F CB 2.001 40.859 39.000 -0.237 0.000 1.161 80 F HN 0.324 nan 8.300 nan 0.000 0.445 81 L N 4.738 125.838 121.223 -0.205 0.000 2.349 81 L HA 0.606 4.947 4.340 0.002 0.000 0.278 81 L C -1.291 175.556 176.870 -0.038 0.000 0.996 81 L CA -0.374 54.389 54.840 -0.128 0.000 0.825 81 L CB 1.139 43.188 42.059 -0.016 0.000 1.243 81 L HN 0.530 nan 8.230 nan 0.000 0.412 82 L N 5.443 126.642 121.223 -0.039 0.000 2.325 82 L HA 0.636 4.977 4.340 0.002 0.000 0.279 82 L C -0.677 176.149 176.870 -0.074 0.000 1.054 82 L CA -0.916 53.885 54.840 -0.064 0.000 0.804 82 L CB 1.785 43.810 42.059 -0.057 0.000 1.200 82 L HN 0.302 nan 8.230 nan 0.000 0.436 83 V N 2.365 122.166 119.914 -0.187 0.000 2.487 83 V HA 0.240 4.361 4.120 0.002 0.000 0.298 83 V C 0.341 176.251 176.094 -0.307 0.000 1.028 83 V CA -0.576 61.616 62.300 -0.179 0.000 0.860 83 V CB 1.376 33.098 31.823 -0.169 0.000 0.991 83 V HN 0.938 nan 8.190 nan 0.000 0.427 84 N N 3.785 122.453 118.700 -0.054 0.000 2.721 84 N HA -0.222 4.519 4.740 0.002 0.000 0.249 84 N C 1.051 176.595 175.510 0.058 0.000 1.072 84 N CA 1.919 54.994 53.050 0.042 0.000 0.710 84 N CB -1.008 37.547 38.487 0.114 0.000 0.993 84 N HN 1.670 nan 8.380 nan 0.000 0.547 85 G N -1.680 107.123 108.800 0.006 0.000 2.225 85 G HA2 -0.329 3.632 3.960 0.002 0.000 0.254 85 G HA3 -0.329 3.632 3.960 0.002 0.000 0.254 85 G C -0.093 174.849 174.900 0.070 0.000 0.988 85 G CA 0.805 45.935 45.100 0.050 0.000 0.625 85 G HN 1.251 nan 8.290 nan 0.000 0.527 86 H N -0.044 119.034 119.070 0.013 0.000 2.834 86 H HA 0.788 5.345 4.556 0.002 0.000 0.369 86 H C 0.466 175.796 175.328 0.004 0.000 1.174 86 H CA -0.079 55.968 56.048 -0.001 0.000 1.165 86 H CB 1.061 30.824 29.762 0.001 0.000 1.820 86 H HN 0.544 nan 8.280 nan 0.000 0.558 87 S N 1.004 116.752 115.700 0.080 0.000 2.584 87 S HA 0.243 4.714 4.470 0.002 0.000 0.270 87 S C 0.459 175.104 174.600 0.075 0.000 1.346 87 S CA -0.756 57.464 58.200 0.034 0.000 1.018 87 S CB 0.284 63.506 63.200 0.036 0.000 0.899 87 S HN 0.551 nan 8.310 nan 0.000 0.542 88 M N 2.370 121.995 119.600 0.043 0.000 2.217 88 M HA 0.150 4.631 4.480 0.002 0.000 0.354 88 M C 0.994 177.344 176.300 0.082 0.000 1.225 88 M CA -0.507 54.829 55.300 0.061 0.000 1.137 88 M CB 1.033 33.656 32.600 0.037 0.000 1.576 88 M HN 0.587 nan 8.290 nan 0.000 0.461 89 V N 1.162 121.133 119.914 0.096 0.000 2.346 89 V HA -0.079 4.042 4.120 0.002 0.000 0.244 89 V C 0.865 176.991 176.094 0.053 0.000 1.037 89 V CA 1.395 63.738 62.300 0.072 0.000 1.029 89 V CB -0.006 31.858 31.823 0.069 0.000 0.663 89 V HN 0.970 nan 8.190 nan 0.000 0.454 90 S N -1.816 113.915 115.700 0.052 0.000 2.557 90 S HA 0.539 5.010 4.470 0.002 0.000 0.291 90 S C -0.245 174.378 174.600 0.038 0.000 1.116 90 S CA -0.494 57.730 58.200 0.041 0.000 0.992 90 S CB 2.046 65.268 63.200 0.037 0.000 1.028 90 S HN -0.134 nan 8.310 nan 0.000 0.484 91 V N 2.441 122.374 119.914 0.033 0.000 3.608 91 V HA 0.016 4.137 4.120 0.002 0.000 0.269 91 V C 2.060 178.166 176.094 0.020 0.000 1.245 91 V CA 1.356 63.673 62.300 0.027 0.000 1.138 91 V CB -0.105 31.735 31.823 0.028 0.000 0.841 91 V HN 1.035 nan 8.190 nan 0.000 0.451 92 S N -1.537 114.176 115.700 0.022 0.000 2.575 92 S HA 0.047 4.518 4.470 0.002 0.000 0.215 92 S C 0.864 175.477 174.600 0.022 0.000 0.966 92 S CA -0.139 58.072 58.200 0.019 0.000 0.911 92 S CB -0.341 62.870 63.200 0.019 0.000 0.780 92 S HN 0.451 nan 8.310 nan 0.000 0.514 93 T N 5.053 119.623 114.554 0.026 0.000 2.870 93 T HA 0.320 4.671 4.350 0.002 0.000 0.300 93 T C -2.743 171.973 174.700 0.027 0.000 0.989 93 T CA -0.879 61.239 62.100 0.031 0.000 1.139 93 T CB 0.750 69.641 68.868 0.039 0.000 0.920 93 T HN 0.167 nan 8.240 nan 0.000 0.537 94 P HA 0.192 nan 4.420 nan 0.000 0.271 94 P C 1.011 178.329 177.300 0.029 0.000 1.220 94 P CA -0.287 62.828 63.100 0.025 0.000 0.768 94 P CB 0.439 32.162 31.700 0.038 0.000 0.848 95 I N 2.891 123.465 120.570 0.007 0.000 2.502 95 I HA -0.310 3.861 4.170 0.002 0.000 0.258 95 I C 1.751 177.907 176.117 0.065 0.000 1.172 95 I CA 1.855 63.170 61.300 0.024 0.000 1.430 95 I CB 0.037 38.026 38.000 -0.019 0.000 1.086 95 I HN 0.359 nan 8.210 nan 0.000 0.440 96 S N -0.146 115.584 115.700 0.049 0.000 2.383 96 S HA -0.188 4.283 4.470 0.002 0.000 0.227 96 S C 1.726 176.403 174.600 0.129 0.000 1.026 96 S CA 1.132 59.380 58.200 0.079 0.000 0.981 96 S CB -0.435 62.796 63.200 0.052 0.000 0.818 96 S HN 0.586 nan 8.310 nan 0.000 0.472 97 E N 0.945 121.201 120.200 0.094 0.000 2.072 97 E HA -0.022 4.329 4.350 0.002 0.000 0.190 97 E C 2.210 178.869 176.600 0.098 0.000 0.982 97 E CA 1.090 57.542 56.400 0.087 0.000 0.803 97 E CB -0.359 29.378 29.700 0.062 0.000 0.755 97 E HN 0.381 nan 8.360 nan 0.000 0.453 98 V N 1.171 121.145 119.914 0.100 0.000 2.332 98 V HA -0.294 3.827 4.120 0.002 0.000 0.248 98 V C 2.127 178.300 176.094 0.133 0.000 1.055 98 V CA 1.926 64.287 62.300 0.102 0.000 1.038 98 V CB -0.640 31.236 31.823 0.089 0.000 0.651 98 V HN 0.299 nan 8.190 nan 0.000 0.450 99 Y N 1.300 121.620 120.300 0.034 0.000 2.097 99 Y HA -0.246 4.305 4.550 0.002 0.000 0.282 99 Y C 2.620 178.547 175.900 0.046 0.000 1.152 99 Y CA 2.079 60.202 58.100 0.039 0.000 1.136 99 Y CB -0.309 38.165 38.460 0.024 0.000 0.975 99 Y HN 0.321 nan 8.280 nan 0.000 0.498 100 E N -0.678 119.554 120.200 0.054 0.000 2.171 100 E HA -0.202 4.149 4.350 0.002 0.000 0.197 100 E C 2.134 178.694 176.600 -0.066 0.000 0.997 100 E CA 1.727 58.105 56.400 -0.036 0.000 0.810 100 E CB -0.248 29.485 29.700 0.055 0.000 0.738 100 E HN 0.615 nan 8.360 nan 0.000 0.467 101 S N -0.492 115.197 115.700 -0.018 0.000 2.505 101 S HA 0.088 4.559 4.470 0.002 0.000 0.216 101 S C 1.370 175.980 174.600 0.016 0.000 1.018 101 S CA -0.152 58.049 58.200 0.001 0.000 0.911 101 S CB 0.450 63.668 63.200 0.030 0.000 0.818 101 S HN 0.015 nan 8.310 nan 0.000 0.497 102 E N 1.758 121.967 120.200 0.015 0.000 2.526 102 E HA 0.162 4.513 4.350 0.002 0.000 0.208 102 E C 0.362 176.980 176.600 0.030 0.000 0.997 102 E CA -0.132 56.307 56.400 0.065 0.000 0.961 102 E CB 0.399 30.161 29.700 0.103 0.000 1.030 102 E HN 0.758 nan 8.360 nan 0.000 0.483 103 R N 1.413 121.846 120.500 -0.112 0.000 2.679 103 R HA 0.137 4.478 4.340 0.002 0.000 0.268 103 R C 0.271 176.579 176.300 0.015 0.000 1.044 103 R CA -0.079 55.923 56.100 -0.163 0.000 1.105 103 R CB 0.759 30.660 30.300 -0.666 0.000 0.989 103 R HN -0.211 nan 8.270 nan 0.000 0.447 104 D N 1.177 121.679 120.400 0.170 0.000 2.377 104 D HA -0.039 4.602 4.640 0.002 0.000 0.245 104 D C 0.339 176.755 176.300 0.193 0.000 1.196 104 D CA -0.135 54.007 54.000 0.237 0.000 0.962 104 D CB 0.980 42.057 40.800 0.461 0.000 1.127 104 D HN 0.713 nan 8.370 nan 0.000 0.471 105 E N -0.411 119.923 120.200 0.223 0.000 2.204 105 E HA -0.200 4.151 4.350 0.002 0.000 0.195 105 E C 1.115 177.911 176.600 0.326 0.000 0.990 105 E CA 1.036 57.590 56.400 0.258 0.000 0.821 105 E CB 0.150 30.018 29.700 0.281 0.000 0.750 105 E HN 0.454 nan 8.360 nan 0.000 0.477 106 D N -1.382 119.225 120.400 0.345 0.000 2.363 106 D HA -0.031 4.610 4.640 0.002 0.000 0.220 106 D C 1.316 177.626 176.300 0.017 0.000 0.994 106 D CA 0.987 55.006 54.000 0.031 0.000 0.890 106 D CB 0.253 41.093 40.800 0.067 0.000 0.906 106 D HN 0.239 nan 8.370 nan 0.000 0.530 107 G N -1.000 107.858 108.800 0.097 0.000 2.238 107 G HA2 -0.217 3.744 3.960 0.002 0.000 0.217 107 G HA3 -0.217 3.744 3.960 0.002 0.000 0.217 107 G C 0.093 175.021 174.900 0.048 0.000 0.996 107 G CA -0.158 44.951 45.100 0.014 0.000 0.632 107 G HN 0.318 nan 8.290 nan 0.000 0.503 108 F N 0.010 120.063 119.950 0.171 0.000 2.380 108 F HA 0.696 5.224 4.527 0.002 0.000 0.325 108 F C 0.529 176.386 175.800 0.094 0.000 1.136 108 F CA -0.771 57.256 58.000 0.045 0.000 1.171 108 F CB 1.260 40.080 39.000 -0.301 0.000 1.230 108 F HN 0.081 nan 8.300 nan 0.000 0.554 109 L N 3.319 124.703 121.223 0.269 0.000 2.295 109 L HA 0.394 4.735 4.340 0.002 0.000 0.281 109 L C -1.496 175.409 176.870 0.058 0.000 1.018 109 L CA -0.570 54.408 54.840 0.229 0.000 0.841 109 L CB -0.211 42.022 42.059 0.290 0.000 1.218 109 L HN 0.312 nan 8.230 nan 0.000 0.424 110 Y N 5.644 126.018 120.300 0.124 0.000 2.316 110 Y HA 0.590 5.141 4.550 0.001 0.000 0.331 110 Y C 0.334 176.255 175.900 0.035 0.000 1.083 110 Y CA -0.102 58.038 58.100 0.066 0.000 1.206 110 Y CB 1.111 39.614 38.460 0.073 0.000 1.195 110 Y HN 0.472 nan 8.280 nan 0.000 0.497 111 M N 3.347 123.036 119.600 0.147 0.000 2.518 111 M HA 0.673 5.154 4.480 0.002 0.000 0.300 111 M C -1.507 174.862 176.300 0.115 0.000 1.175 111 M CA -1.009 54.350 55.300 0.099 0.000 0.890 111 M CB 2.511 35.148 32.600 0.062 0.000 1.710 111 M HN 0.252 nan 8.290 nan 0.000 0.453 112 V N 2.163 122.127 119.914 0.083 0.000 2.709 112 V HA 0.595 4.716 4.120 0.002 0.000 0.308 112 V C -1.470 174.652 176.094 0.047 0.000 1.062 112 V CA -0.730 61.600 62.300 0.050 0.000 0.901 112 V CB 2.078 33.922 31.823 0.034 0.000 1.003 112 V HN 0.819 nan 8.190 nan 0.000 0.425 113 Y N 2.157 122.444 120.300 -0.021 0.000 2.536 113 Y HA 1.001 5.552 4.550 0.001 0.000 0.347 113 Y C -0.341 175.521 175.900 -0.064 0.000 1.000 113 Y CA -1.034 56.963 58.100 -0.171 0.000 1.051 113 Y CB 1.960 40.281 38.460 -0.233 0.000 1.259 113 Y HN 0.889 nan 8.280 nan 0.000 0.468 114 A N 0.892 123.743 122.820 0.052 0.000 2.599 114 A HA 0.570 4.891 4.320 0.002 0.000 0.290 114 A C -0.078 177.618 177.584 0.187 0.000 1.101 114 A CA -0.372 51.738 52.037 0.121 0.000 0.674 114 A CB 0.912 19.900 19.000 -0.021 0.000 1.277 114 A HN 0.768 nan 8.150 nan 0.000 0.419 115 S N -0.354 115.480 115.700 0.224 0.000 2.414 115 S HA 0.007 4.478 4.470 0.002 0.000 0.227 115 S C 0.559 175.408 174.600 0.416 0.000 1.022 115 S CA 1.192 59.550 58.200 0.263 0.000 0.958 115 S CB -0.122 63.194 63.200 0.195 0.000 0.797 115 S HN 0.613 nan 8.310 nan 0.000 0.493 116 Q N 1.114 121.043 119.800 0.215 0.000 2.312 116 Q HA 0.409 4.750 4.340 0.002 0.000 0.263 116 Q C -0.434 175.330 176.000 -0.393 0.000 0.995 116 Q CA -0.566 55.210 55.803 -0.046 0.000 0.853 116 Q CB 1.647 30.334 28.738 -0.084 0.000 1.300 116 Q HN 0.457 nan 8.270 nan 0.000 0.448 117 E N 0.000 119.514 120.200 -1.144 0.000 2.725 117 E HA 0.000 4.351 4.350 0.002 0.000 0.291 117 E CA 0.000 55.876 56.400 -0.873 0.000 0.976 117 E CB 0.000 28.998 29.700 -1.170 0.000 0.812 117 E HN 0.000 nan 8.360 nan 0.000 0.440