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 3nff_1_D DATA FIRST_RESID 25 DATA SEQUENCE YQPPSDYKQC KHLKSFPVSE LKGDNKELWL MKVPANIDIS QLKSLPLDTD DATA SEQUENCE ATVSTVELGS KNFNVLQNTS TQEGSDNTNL SLLIPSXXKK ETLKVATSKX DATA SEQUENCE XXSVYFDRVF TISET 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 25 Y HA 0.000 nan 4.550 nan 0.000 0.201 25 Y C 0.000 175.897 175.900 -0.006 0.000 1.272 25 Y CA 0.000 58.095 58.100 -0.009 0.000 1.940 25 Y CB 0.000 38.452 38.460 -0.014 0.000 1.050 26 Q N 6.721 125.987 119.800 -0.889 0.000 2.323 26 Q HA 0.441 4.781 4.340 -0.000 0.000 0.271 26 Q C -2.606 172.790 176.000 -1.007 0.000 1.048 26 Q CA -1.887 53.492 55.803 -0.707 0.000 0.792 26 Q CB 2.878 31.429 28.738 -0.312 0.000 1.280 26 Q HN 0.529 nan 8.270 nan 0.000 0.441 27 P HA 0.279 nan 4.420 nan 0.000 0.274 27 P C -2.359 174.870 177.300 -0.119 0.000 1.260 27 P CA -0.940 61.997 63.100 -0.272 0.000 0.793 27 P CB -0.416 31.270 31.700 -0.025 0.000 1.048 28 P HA 0.035 nan 4.420 nan 0.000 0.274 28 P C 1.167 178.535 177.300 0.114 0.000 1.264 28 P CA -0.171 62.983 63.100 0.091 0.000 0.795 28 P CB -0.075 31.744 31.700 0.198 0.000 1.064 29 S N -1.505 114.253 115.700 0.097 0.000 2.419 29 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 29 S C 0.834 175.458 174.600 0.040 0.000 1.016 29 S CA 1.540 59.772 58.200 0.053 0.000 0.974 29 S CB -0.618 62.603 63.200 0.035 0.000 0.786 29 S HN 0.395 nan 8.310 nan 0.000 0.492 30 D N -0.815 119.611 120.400 0.043 0.000 2.469 30 D HA 0.278 4.918 4.640 -0.000 0.000 0.213 30 D C -1.041 175.174 176.300 -0.141 0.000 1.135 30 D CA -0.203 53.755 54.000 -0.069 0.000 0.834 30 D CB 0.262 40.980 40.800 -0.136 0.000 1.009 30 D HN 0.402 nan 8.370 nan 0.000 0.507 31 Y N 1.502 121.807 120.300 0.008 0.000 2.367 31 Y HA 0.285 4.835 4.550 0.000 0.000 0.342 31 Y C 0.651 176.559 175.900 0.014 0.000 0.979 31 Y CA -0.521 57.589 58.100 0.017 0.000 1.161 31 Y CB 0.959 39.436 38.460 0.027 0.000 1.155 31 Y HN -0.381 nan 8.280 nan 0.000 0.503 32 K N 3.559 124.035 120.400 0.127 0.000 2.185 32 K HA 0.212 4.532 4.320 -0.000 0.000 0.269 32 K C -0.412 176.246 176.600 0.097 0.000 0.987 32 K CA -0.759 55.579 56.287 0.085 0.000 0.865 32 K CB 0.891 33.419 32.500 0.047 0.000 1.090 32 K HN 0.689 nan 8.250 nan 0.000 0.450 33 Q N 3.237 123.086 119.800 0.081 0.000 2.263 33 Q HA -0.004 4.336 4.340 -0.000 0.000 0.289 33 Q C -1.024 175.020 176.000 0.074 0.000 1.061 33 Q CA -0.222 55.627 55.803 0.076 0.000 0.927 33 Q CB 0.334 29.108 28.738 0.060 0.000 1.154 33 Q HN 0.632 nan 8.270 nan 0.000 0.378 34 C N 5.835 125.179 119.300 0.073 0.000 2.540 34 C HA 0.112 4.572 4.460 -0.000 0.000 0.377 34 C C 1.285 176.307 174.990 0.054 0.000 1.274 34 C CA -0.318 58.741 59.018 0.069 0.000 1.718 34 C CB -0.423 27.355 27.740 0.062 0.000 2.391 34 C HN 0.966 nan 8.230 nan 0.000 0.565 35 K N 0.405 120.848 120.400 0.072 0.000 2.367 35 K HA 0.112 4.432 4.320 -0.000 0.000 0.198 35 K C 0.728 177.263 176.600 -0.108 0.000 1.132 35 K CA 0.266 56.554 56.287 0.003 0.000 0.941 35 K CB 0.202 32.731 32.500 0.048 0.000 1.052 35 K HN 0.725 nan 8.250 nan 0.000 0.507 36 H N 1.223 120.307 119.070 0.024 0.000 2.476 36 H HA 0.165 4.721 4.556 -0.000 0.000 0.256 36 H C -0.550 174.795 175.328 0.027 0.000 1.321 36 H CA -0.366 55.696 56.048 0.023 0.000 1.056 36 H CB 0.011 29.786 29.762 0.020 0.000 1.643 36 H HN 0.002 nan 8.280 nan 0.000 0.541 37 L N 1.658 122.931 121.223 0.083 0.000 2.483 37 L HA -0.036 4.303 4.340 -0.000 0.000 0.275 37 L C 0.747 177.661 176.870 0.073 0.000 1.220 37 L CA 0.364 55.246 54.840 0.069 0.000 0.833 37 L CB 0.442 42.527 42.059 0.044 0.000 1.102 37 L HN 0.110 nan 8.230 nan 0.000 0.490 38 K N 1.439 121.885 120.400 0.077 0.000 2.174 38 K HA 0.266 4.586 4.320 -0.000 0.000 0.275 38 K C -0.010 176.648 176.600 0.097 0.000 1.015 38 K CA -0.351 55.985 56.287 0.082 0.000 0.933 38 K CB 1.170 33.719 32.500 0.081 0.000 1.025 38 K HN 0.687 nan 8.250 nan 0.000 0.463 39 S N 1.720 117.474 115.700 0.090 0.000 2.579 39 S HA 0.331 4.801 4.470 -0.000 0.000 0.275 39 S C -0.234 174.467 174.600 0.167 0.000 1.345 39 S CA -0.528 57.735 58.200 0.105 0.000 1.031 39 S CB 0.218 63.456 63.200 0.063 0.000 0.892 39 S HN 0.505 nan 8.310 nan 0.000 0.529 40 F N 1.855 121.812 119.950 0.010 0.000 2.556 40 F HA 0.544 5.070 4.527 -0.000 0.000 0.314 40 F C -2.665 173.140 175.800 0.007 0.000 1.106 40 F CA -2.423 55.584 58.000 0.011 0.000 0.911 40 F CB 1.855 40.864 39.000 0.015 0.000 1.190 40 F HN 0.425 nan 8.300 nan 0.000 0.448 41 P HA 0.143 nan 4.420 nan 0.000 0.268 41 P C 0.489 177.737 177.300 -0.086 0.000 1.485 41 P CA 0.012 62.972 63.100 -0.233 0.000 1.102 41 P CB 0.650 32.175 31.700 -0.292 0.000 1.501 42 V N 1.867 121.849 119.914 0.114 0.000 2.667 42 V HA -0.193 3.927 4.120 -0.000 0.000 0.252 42 V C 2.340 178.480 176.094 0.076 0.000 1.065 42 V CA 2.084 64.486 62.300 0.169 0.000 1.083 42 V CB -1.182 30.727 31.823 0.143 0.000 0.692 42 V HN 0.519 nan 8.190 nan 0.000 0.468 43 S N 0.644 116.362 115.700 0.030 0.000 2.382 43 S HA -0.239 4.231 4.470 -0.000 0.000 0.228 43 S C 1.782 176.387 174.600 0.008 0.000 1.027 43 S CA 1.538 59.746 58.200 0.013 0.000 0.991 43 S CB -0.484 62.715 63.200 -0.001 0.000 0.823 43 S HN 0.694 nan 8.310 nan 0.000 0.469 44 E N 1.167 121.361 120.200 -0.010 0.000 2.204 44 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 44 E C 1.916 178.532 176.600 0.025 0.000 0.989 44 E CA 0.863 57.256 56.400 -0.012 0.000 0.824 44 E CB -0.391 29.274 29.700 -0.059 0.000 0.756 44 E HN 0.534 nan 8.360 nan 0.000 0.477 45 L N 0.971 122.228 121.223 0.056 0.000 1.948 45 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 45 L C 2.463 179.369 176.870 0.060 0.000 1.074 45 L CA 1.482 56.372 54.840 0.085 0.000 0.753 45 L CB -0.380 41.748 42.059 0.114 0.000 0.888 45 L HN -0.014 nan 8.230 nan 0.000 0.432 46 K N 0.099 120.524 120.400 0.042 0.000 2.160 46 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 46 K C 1.123 177.742 176.600 0.031 0.000 1.047 46 K CA 0.720 57.025 56.287 0.030 0.000 0.930 46 K CB -0.567 31.945 32.500 0.019 0.000 0.720 46 K HN 0.401 nan 8.250 nan 0.000 0.450 47 G N 1.152 109.970 108.800 0.030 0.000 2.699 47 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.246 47 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.246 47 G C -0.690 174.231 174.900 0.035 0.000 1.219 47 G CA -0.270 44.846 45.100 0.027 0.000 0.866 47 G HN 0.147 nan 8.290 nan 0.000 0.572 48 D N -0.510 119.908 120.400 0.031 0.000 3.035 48 D HA 0.192 4.832 4.640 -0.000 0.000 0.290 48 D C 0.821 177.143 176.300 0.036 0.000 1.360 48 D CA -0.239 53.783 54.000 0.037 0.000 0.862 48 D CB 0.614 41.433 40.800 0.032 0.000 1.078 48 D HN 0.288 nan 8.370 nan 0.000 0.487 49 N N -0.264 118.458 118.700 0.037 0.000 2.372 49 N HA 0.022 4.762 4.740 -0.000 0.000 0.242 49 N C 0.010 175.544 175.510 0.041 0.000 1.124 49 N CA 0.500 53.569 53.050 0.032 0.000 0.824 49 N CB 0.737 39.235 38.487 0.018 0.000 1.468 49 N HN -0.128 nan 8.380 nan 0.000 0.470 50 K N 0.431 120.859 120.400 0.046 0.000 2.267 50 K HA 0.380 4.700 4.320 -0.000 0.000 0.236 50 K C -0.533 176.132 176.600 0.109 0.000 1.030 50 K CA -0.385 55.937 56.287 0.058 0.000 0.930 50 K CB 1.385 33.905 32.500 0.033 0.000 1.182 50 K HN 0.075 nan 8.250 nan 0.000 0.474 51 E N 0.943 121.239 120.200 0.159 0.000 2.372 51 E HA 0.194 4.543 4.350 -0.000 0.000 0.279 51 E C -1.670 175.143 176.600 0.355 0.000 0.946 51 E CA -0.769 55.783 56.400 0.253 0.000 0.769 51 E CB 1.883 31.773 29.700 0.318 0.000 1.230 51 E HN 0.223 nan 8.360 nan 0.000 0.442 52 L N 4.306 125.745 121.223 0.360 0.000 2.261 52 L HA 0.412 4.751 4.340 -0.000 0.000 0.289 52 L C -1.094 176.090 176.870 0.522 0.000 1.059 52 L CA -0.050 55.041 54.840 0.418 0.000 0.816 52 L CB 0.054 42.306 42.059 0.322 0.000 1.191 52 L HN 0.443 nan 8.230 nan 0.000 0.431 53 W N 5.323 126.750 121.300 0.212 0.000 2.492 53 W HA 0.743 5.402 4.660 -0.000 0.000 0.373 53 W C -0.800 175.781 176.519 0.104 0.000 1.323 53 W CA -0.468 56.971 57.345 0.156 0.000 1.406 53 W CB 1.010 30.583 29.460 0.188 0.000 1.398 53 W HN 0.336 nan 8.180 nan 0.000 0.671 54 L N 0.946 122.285 121.223 0.194 0.000 2.643 54 L HA 0.447 4.787 4.340 -0.000 0.000 0.256 54 L C -1.194 175.712 176.870 0.061 0.000 0.931 54 L CA -0.319 54.531 54.840 0.017 0.000 0.895 54 L CB 1.337 43.150 42.059 -0.410 0.000 1.430 54 L HN 0.421 nan 8.230 nan 0.000 0.419 55 M N 2.870 122.532 119.600 0.104 0.000 2.727 55 M HA 0.523 5.003 4.480 -0.000 0.000 0.300 55 M C -0.580 175.753 176.300 0.054 0.000 1.246 55 M CA -0.725 54.647 55.300 0.120 0.000 0.835 55 M CB 2.412 35.118 32.600 0.177 0.000 1.755 55 M HN 0.507 nan 8.290 nan 0.000 0.473 56 K N 1.173 121.602 120.400 0.048 0.000 3.209 56 K HA 0.346 4.666 4.320 -0.000 0.000 0.202 56 K C -1.533 175.067 176.600 -0.001 0.000 1.109 56 K CA -0.127 56.169 56.287 0.014 0.000 0.968 56 K CB 0.784 33.278 32.500 -0.009 0.000 0.732 56 K HN 0.508 nan 8.250 nan 0.000 0.450 57 V N 2.807 122.733 119.914 0.022 0.000 2.740 57 V HA 0.092 4.212 4.120 -0.000 0.000 0.303 57 V C -1.863 174.208 176.094 -0.038 0.000 1.054 57 V CA -1.066 61.235 62.300 0.002 0.000 1.106 57 V CB 0.223 32.085 31.823 0.065 0.000 0.957 57 V HN 0.405 nan 8.190 nan 0.000 0.486 58 P HA 0.144 nan 4.420 nan 0.000 0.268 58 P C 0.555 177.845 177.300 -0.016 0.000 1.208 58 P CA 0.015 63.059 63.100 -0.095 0.000 0.777 58 P CB 0.587 32.174 31.700 -0.189 0.000 0.875 59 A N 2.739 125.556 122.820 -0.006 0.000 2.019 59 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 59 A C 1.842 179.444 177.584 0.030 0.000 1.164 59 A CA 1.399 53.446 52.037 0.016 0.000 0.644 59 A CB -1.084 17.924 19.000 0.012 0.000 0.805 59 A HN 0.612 nan 8.150 nan 0.000 0.449 60 N N -0.160 118.560 118.700 0.033 0.000 2.192 60 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 60 N C 0.034 175.587 175.510 0.073 0.000 1.013 60 N CA 1.016 54.098 53.050 0.054 0.000 0.863 60 N CB -0.297 38.234 38.487 0.072 0.000 0.990 60 N HN 0.465 nan 8.380 nan 0.000 0.430 61 I N 1.386 122.011 120.570 0.091 0.000 2.371 61 I HA 0.022 4.191 4.170 -0.000 0.000 0.290 61 I C 0.285 176.443 176.117 0.068 0.000 1.028 61 I CA -0.219 61.141 61.300 0.101 0.000 1.345 61 I CB 0.778 38.874 38.000 0.160 0.000 1.407 61 I HN -0.200 nan 8.210 nan 0.000 0.501 62 D N 6.985 127.418 120.400 0.054 0.000 2.441 62 D HA 0.203 4.843 4.640 -0.000 0.000 0.221 62 D C 1.066 177.389 176.300 0.039 0.000 1.156 62 D CA -0.241 53.783 54.000 0.040 0.000 0.896 62 D CB 0.710 41.528 40.800 0.030 0.000 1.028 62 D HN 0.319 nan 8.370 nan 0.000 0.509 63 I N 1.615 122.210 120.570 0.042 0.000 3.176 63 I HA -0.152 4.018 4.170 -0.000 0.000 0.275 63 I C 1.892 178.024 176.117 0.025 0.000 1.298 63 I CA 0.407 61.730 61.300 0.039 0.000 1.445 63 I CB -1.402 36.627 38.000 0.047 0.000 1.075 63 I HN 0.212 nan 8.210 nan 0.000 0.482 64 S N 0.733 116.446 115.700 0.022 0.000 2.377 64 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 64 S C 1.818 176.423 174.600 0.009 0.000 1.030 64 S CA 0.335 58.544 58.200 0.015 0.000 0.970 64 S CB -0.305 62.904 63.200 0.016 0.000 0.830 64 S HN 0.400 nan 8.310 nan 0.000 0.473 65 Q N 0.914 120.721 119.800 0.011 0.000 2.167 65 Q HA 0.194 4.534 4.340 -0.000 0.000 0.202 65 Q C 0.548 176.549 176.000 0.002 0.000 0.970 65 Q CA 0.284 56.090 55.803 0.006 0.000 0.855 65 Q CB -0.520 28.223 28.738 0.008 0.000 0.911 65 Q HN 0.561 nan 8.270 nan 0.000 0.438 66 L N 1.842 123.067 121.223 0.004 0.000 2.559 66 L HA -0.099 4.241 4.340 -0.000 0.000 0.274 66 L C 1.687 178.551 176.870 -0.009 0.000 1.205 66 L CA 0.369 55.208 54.840 -0.001 0.000 0.907 66 L CB 0.308 42.371 42.059 0.006 0.000 1.153 66 L HN 0.056 nan 8.230 nan 0.000 0.490 67 K N 1.336 121.727 120.400 -0.014 0.000 2.202 67 K HA 0.039 4.359 4.320 -0.000 0.000 0.201 67 K C 0.153 176.739 176.600 -0.023 0.000 1.051 67 K CA 0.686 56.962 56.287 -0.018 0.000 0.977 67 K CB 0.459 32.948 32.500 -0.018 0.000 0.792 67 K HN 0.745 nan 8.250 nan 0.000 0.469 68 S N -0.580 115.105 115.700 -0.024 0.000 2.535 68 S HA 0.359 4.829 4.470 -0.000 0.000 0.272 68 S C -0.980 173.605 174.600 -0.026 0.000 1.149 68 S CA -0.987 57.197 58.200 -0.028 0.000 0.888 68 S CB 1.472 64.655 63.200 -0.028 0.000 1.110 68 S HN 0.102 nan 8.310 nan 0.000 0.463 69 L N 2.297 123.503 121.223 -0.028 0.000 2.679 69 L HA 0.438 4.778 4.340 -0.000 0.000 0.238 69 L C -2.514 174.342 176.870 -0.024 0.000 1.330 69 L CA -1.838 52.990 54.840 -0.019 0.000 0.935 69 L CB 1.138 43.190 42.059 -0.012 0.000 1.243 69 L HN 0.545 nan 8.230 nan 0.000 0.484 70 P HA 0.172 nan 4.420 nan 0.000 0.256 70 P C -0.408 176.879 177.300 -0.021 0.000 1.688 70 P CA -0.093 62.996 63.100 -0.019 0.000 1.162 70 P CB 0.006 31.695 31.700 -0.018 0.000 1.870 71 L N 0.943 122.150 121.223 -0.026 0.000 2.475 71 L HA 0.292 4.632 4.340 -0.000 0.000 0.253 71 L C 1.031 177.869 176.870 -0.054 0.000 1.198 71 L CA 0.278 55.069 54.840 -0.082 0.000 0.814 71 L CB 0.429 42.377 42.059 -0.185 0.000 1.134 71 L HN 0.199 nan 8.230 nan 0.000 0.478 72 D N -0.530 119.818 120.400 -0.087 0.000 2.453 72 D HA 0.121 4.761 4.640 -0.000 0.000 0.238 72 D C 0.823 177.137 176.300 0.023 0.000 1.088 72 D CA -0.051 53.941 54.000 -0.013 0.000 0.854 72 D CB 1.592 42.395 40.800 0.005 0.000 1.076 72 D HN 0.732 nan 8.370 nan 0.000 0.533 73 T N 1.186 115.782 114.554 0.070 0.000 2.643 73 T HA -0.215 4.135 4.350 -0.000 0.000 0.264 73 T C 1.137 175.894 174.700 0.094 0.000 1.045 73 T CA 1.411 63.583 62.100 0.119 0.000 1.155 73 T CB -0.212 68.732 68.868 0.126 0.000 0.863 73 T HN 0.246 nan 8.240 nan 0.000 0.420 74 D N 2.975 123.413 120.400 0.064 0.000 2.182 74 D HA 0.094 4.734 4.640 -0.000 0.000 0.193 74 D C 1.458 177.784 176.300 0.043 0.000 0.999 74 D CA 1.675 55.703 54.000 0.045 0.000 0.850 74 D CB -0.876 39.945 40.800 0.035 0.000 0.994 74 D HN 0.788 nan 8.370 nan 0.000 0.450 75 A N -0.516 122.331 122.820 0.046 0.000 2.504 75 A HA 0.167 4.487 4.320 -0.000 0.000 0.242 75 A C 1.274 178.889 177.584 0.051 0.000 1.100 75 A CA 1.003 53.066 52.037 0.043 0.000 0.786 75 A CB 0.125 19.149 19.000 0.040 0.000 1.050 75 A HN 0.339 nan 8.150 nan 0.000 0.512 76 T N -1.139 113.436 114.554 0.035 0.000 3.056 76 T HA 0.288 4.638 4.350 -0.000 0.000 0.241 76 T C 0.132 174.855 174.700 0.039 0.000 1.006 76 T CA 0.769 62.883 62.100 0.025 0.000 1.115 76 T CB 0.058 68.927 68.868 0.002 0.000 0.939 76 T HN 0.539 nan 8.240 nan 0.000 0.462 77 V N 2.919 122.853 119.914 0.035 0.000 2.443 77 V HA 0.771 4.891 4.120 -0.000 0.000 0.293 77 V C -0.517 175.599 176.094 0.036 0.000 1.021 77 V CA -0.812 61.510 62.300 0.036 0.000 0.848 77 V CB 1.256 33.093 31.823 0.024 0.000 0.998 77 V HN 0.591 nan 8.190 nan 0.000 0.424 78 S N 2.422 118.148 115.700 0.043 0.000 2.752 78 S HA 0.782 5.252 4.470 -0.000 0.000 0.284 78 S C -0.515 174.112 174.600 0.044 0.000 1.189 78 S CA -0.551 57.671 58.200 0.036 0.000 0.835 78 S CB 2.282 65.500 63.200 0.031 0.000 1.192 78 S HN 0.770 nan 8.310 nan 0.000 0.506 79 T N -0.539 114.037 114.554 0.037 0.000 3.064 79 T HA 0.473 4.823 4.350 -0.000 0.000 0.367 79 T C -0.585 174.133 174.700 0.030 0.000 1.202 79 T CA -0.506 61.623 62.100 0.047 0.000 1.133 79 T CB 0.749 69.642 68.868 0.042 0.000 1.074 79 T HN 0.857 nan 8.240 nan 0.000 0.519 80 V N 3.319 123.260 119.914 0.045 0.000 2.390 80 V HA 0.122 4.241 4.120 -0.000 0.000 0.260 80 V C 0.765 176.834 176.094 -0.041 0.000 1.043 80 V CA -0.212 62.096 62.300 0.013 0.000 1.047 80 V CB -0.168 31.665 31.823 0.017 0.000 1.066 80 V HN 0.872 nan 8.190 nan 0.000 0.481 81 E N 6.579 126.738 120.200 -0.068 0.000 2.238 81 E HA 0.092 4.442 4.350 -0.000 0.000 0.264 81 E C -0.812 175.710 176.600 -0.132 0.000 1.136 81 E CA -0.035 56.294 56.400 -0.117 0.000 0.929 81 E CB 0.317 29.971 29.700 -0.078 0.000 1.010 81 E HN 0.707 nan 8.360 nan 0.000 0.440 82 L N 4.828 125.920 121.223 -0.219 0.000 2.435 82 L HA 0.318 4.658 4.340 -0.000 0.000 0.253 82 L C 1.111 177.879 176.870 -0.170 0.000 1.087 82 L CA -0.168 54.568 54.840 -0.174 0.000 0.950 82 L CB 0.858 42.821 42.059 -0.161 0.000 1.304 82 L HN 0.865 nan 8.230 nan 0.000 0.453 83 G N 1.774 110.507 108.800 -0.112 0.000 5.347 83 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.299 83 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.299 83 G C 0.754 175.598 174.900 -0.093 0.000 1.492 83 G CA 0.711 45.759 45.100 -0.087 0.000 0.991 83 G HN 0.572 nan 8.290 nan 0.000 0.749 84 S N -0.034 115.594 115.700 -0.119 0.000 2.733 84 S HA 0.302 4.772 4.470 -0.000 0.000 0.270 84 S C 0.263 174.772 174.600 -0.151 0.000 1.062 84 S CA 0.659 58.795 58.200 -0.105 0.000 1.256 84 S CB 0.131 63.291 63.200 -0.066 0.000 1.187 84 S HN 0.464 nan 8.310 nan 0.000 0.666 85 K N 2.825 123.065 120.400 -0.267 0.000 2.276 85 K HA 0.342 4.662 4.320 -0.000 0.000 0.285 85 K C -1.041 175.193 176.600 -0.609 0.000 1.062 85 K CA -0.287 55.715 56.287 -0.477 0.000 0.918 85 K CB 0.695 32.721 32.500 -0.790 0.000 1.055 85 K HN 0.219 nan 8.250 nan 0.000 0.477 86 N N 3.199 121.688 118.700 -0.352 0.000 2.437 86 N HA 0.298 5.037 4.740 -0.000 0.000 0.259 86 N C -1.178 174.349 175.510 0.027 0.000 0.983 86 N CA -0.209 52.735 53.050 -0.178 0.000 0.937 86 N CB 0.465 38.919 38.487 -0.055 0.000 1.122 86 N HN 0.215 nan 8.380 nan 0.000 0.499 87 F N 0.814 120.766 119.950 0.003 0.000 2.482 87 F HA 0.354 4.881 4.527 -0.000 0.000 0.331 87 F C 0.831 176.635 175.800 0.008 0.000 1.115 87 F CA -1.260 56.744 58.000 0.007 0.000 0.955 87 F CB 0.888 39.893 39.000 0.008 0.000 1.136 87 F HN 0.159 nan 8.300 nan 0.000 0.452 88 N N 2.268 121.084 118.700 0.194 0.000 2.452 88 N HA 0.233 4.972 4.740 -0.000 0.000 0.266 88 N C -0.725 174.832 175.510 0.080 0.000 1.175 88 N CA 0.151 53.261 53.050 0.100 0.000 0.945 88 N CB 1.385 39.909 38.487 0.061 0.000 1.063 88 N HN 0.216 nan 8.380 nan 0.000 0.472 89 V N 3.328 123.290 119.914 0.080 0.000 2.547 89 V HA 0.399 4.519 4.120 -0.000 0.000 0.299 89 V C 0.054 176.195 176.094 0.078 0.000 1.040 89 V CA -0.803 61.550 62.300 0.087 0.000 0.913 89 V CB 1.824 33.704 31.823 0.095 0.000 0.992 89 V HN 0.395 nan 8.190 nan 0.000 0.449 90 L N 3.957 125.228 121.223 0.081 0.000 2.462 90 L HA 0.416 4.756 4.340 -0.000 0.000 0.255 90 L C 0.024 176.911 176.870 0.028 0.000 1.076 90 L CA -0.045 54.819 54.840 0.040 0.000 0.920 90 L CB 1.405 43.469 42.059 0.009 0.000 1.214 90 L HN 0.818 nan 8.230 nan 0.000 0.472 91 Q N 1.753 121.579 119.800 0.042 0.000 2.337 91 Q HA 0.046 4.385 4.340 -0.000 0.000 0.255 91 Q C 0.391 176.275 176.000 -0.193 0.000 1.205 91 Q CA 0.346 56.093 55.803 -0.094 0.000 0.902 91 Q CB 0.403 29.157 28.738 0.027 0.000 1.433 91 Q HN 0.719 nan 8.270 nan 0.000 0.471 92 N N 1.404 119.946 118.700 -0.265 0.000 2.223 92 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 92 N C 1.192 176.574 175.510 -0.212 0.000 1.016 92 N CA 1.561 54.483 53.050 -0.214 0.000 0.863 92 N CB 0.059 38.408 38.487 -0.230 0.000 0.983 92 N HN 0.507 nan 8.380 nan 0.000 0.429 93 T N -1.401 112.973 114.554 -0.301 0.000 3.227 93 T HA 0.129 4.479 4.350 -0.000 0.000 0.257 93 T C 0.770 175.370 174.700 -0.168 0.000 1.162 93 T CA 0.393 62.349 62.100 -0.240 0.000 1.051 93 T CB -0.276 68.399 68.868 -0.321 0.000 0.953 93 T HN 0.036 nan 8.240 nan 0.000 0.535 94 S N 0.517 116.132 115.700 -0.143 0.000 2.730 94 S HA 0.252 4.722 4.470 -0.000 0.000 0.244 94 S C 0.005 174.566 174.600 -0.065 0.000 1.022 94 S CA -0.547 57.601 58.200 -0.087 0.000 1.014 94 S CB 0.880 64.039 63.200 -0.068 0.000 0.963 94 S HN 0.563 nan 8.310 nan 0.000 0.540 95 T N 0.198 114.708 114.554 -0.073 0.000 2.887 95 T HA 0.344 4.694 4.350 -0.000 0.000 0.292 95 T C 0.537 175.205 174.700 -0.053 0.000 1.087 95 T CA -0.658 61.408 62.100 -0.056 0.000 1.009 95 T CB 1.914 70.749 68.868 -0.055 0.000 1.203 95 T HN -0.031 nan 8.240 nan 0.000 0.518 96 Q N -0.254 119.521 119.800 -0.041 0.000 2.311 96 Q HA -0.046 4.294 4.340 -0.000 0.000 0.203 96 Q C 1.517 177.493 176.000 -0.040 0.000 0.954 96 Q CA 1.370 57.150 55.803 -0.038 0.000 0.885 96 Q CB 0.075 28.795 28.738 -0.030 0.000 0.963 96 Q HN 0.724 nan 8.270 nan 0.000 0.471 97 E N -0.886 119.289 120.200 -0.042 0.000 2.033 97 E HA -0.043 4.307 4.350 -0.000 0.000 0.189 97 E C 1.106 177.675 176.600 -0.052 0.000 0.979 97 E CA 1.079 57.453 56.400 -0.042 0.000 0.802 97 E CB -0.028 29.648 29.700 -0.040 0.000 0.763 97 E HN 0.362 nan 8.360 nan 0.000 0.449 98 G N -0.138 108.621 108.800 -0.069 0.000 3.591 98 G HA2 0.057 4.017 3.960 -0.000 0.000 0.282 98 G HA3 0.057 4.017 3.960 -0.000 0.000 0.282 98 G C 0.808 175.660 174.900 -0.080 0.000 1.238 98 G CA -0.196 44.851 45.100 -0.088 0.000 0.993 98 G HN 0.025 nan 8.290 nan 0.000 0.542 99 S N 0.200 115.864 115.700 -0.060 0.000 2.327 99 S HA 0.018 4.487 4.470 -0.000 0.000 0.213 99 S C 0.501 175.070 174.600 -0.051 0.000 1.032 99 S CA 0.538 58.705 58.200 -0.054 0.000 0.960 99 S CB 0.106 63.277 63.200 -0.048 0.000 0.900 99 S HN 0.379 nan 8.310 nan 0.000 0.469 100 D N 1.804 122.169 120.400 -0.057 0.000 2.505 100 D HA 0.285 4.925 4.640 -0.000 0.000 0.242 100 D C -0.489 175.763 176.300 -0.081 0.000 1.136 100 D CA -0.060 53.889 54.000 -0.085 0.000 0.954 100 D CB 0.102 40.847 40.800 -0.092 0.000 1.002 100 D HN 0.190 nan 8.370 nan 0.000 0.512 101 N N 0.891 119.563 118.700 -0.048 0.000 2.509 101 N HA -0.033 4.707 4.740 -0.000 0.000 0.239 101 N C 0.869 176.324 175.510 -0.092 0.000 1.215 101 N CA 0.112 53.185 53.050 0.038 0.000 0.882 101 N CB 0.526 39.168 38.487 0.257 0.000 1.189 101 N HN 0.395 nan 8.380 nan 0.000 0.490 102 T N -1.903 112.489 114.554 -0.270 0.000 2.995 102 T HA -0.115 4.234 4.350 -0.000 0.000 0.269 102 T C 1.461 176.039 174.700 -0.203 0.000 1.091 102 T CA 0.637 62.417 62.100 -0.534 0.000 1.128 102 T CB -0.272 68.295 68.868 -0.501 0.000 0.891 102 T HN 0.486 nan 8.240 nan 0.000 0.492 103 N N 0.998 119.655 118.700 -0.072 0.000 2.512 103 N HA 0.033 4.772 4.740 -0.000 0.000 0.183 103 N C 0.009 175.548 175.510 0.048 0.000 1.073 103 N CA 0.124 53.173 53.050 -0.002 0.000 0.911 103 N CB -0.242 38.244 38.487 -0.002 0.000 0.964 103 N HN 0.352 nan 8.380 nan 0.000 0.447 104 L N 1.825 123.098 121.223 0.083 0.000 2.280 104 L HA 0.294 4.634 4.340 -0.000 0.000 0.287 104 L C -0.212 176.668 176.870 0.016 0.000 1.023 104 L CA -0.609 54.297 54.840 0.110 0.000 0.819 104 L CB 1.716 43.968 42.059 0.321 0.000 1.212 104 L HN 0.113 nan 8.230 nan 0.000 0.420 105 S N 3.415 119.100 115.700 -0.026 0.000 2.566 105 S HA 0.796 5.266 4.470 -0.000 0.000 0.298 105 S C -0.861 173.640 174.600 -0.166 0.000 1.083 105 S CA -0.868 57.256 58.200 -0.126 0.000 0.978 105 S CB 2.183 65.340 63.200 -0.072 0.000 1.073 105 S HN 0.446 nan 8.310 nan 0.000 0.491 106 L N 1.849 122.931 121.223 -0.234 0.000 2.331 106 L HA 0.702 5.041 4.340 -0.000 0.000 0.275 106 L C -1.394 175.370 176.870 -0.176 0.000 1.022 106 L CA -0.863 53.859 54.840 -0.197 0.000 0.812 106 L CB 1.293 43.214 42.059 -0.230 0.000 1.257 106 L HN 0.759 nan 8.230 nan 0.000 0.435 107 L N 5.071 126.197 121.223 -0.161 0.000 2.386 107 L HA 0.597 4.937 4.340 -0.000 0.000 0.271 107 L C -1.311 175.461 176.870 -0.164 0.000 0.993 107 L CA -0.833 53.925 54.840 -0.136 0.000 0.819 107 L CB 2.006 44.008 42.059 -0.095 0.000 1.294 107 L HN 0.472 nan 8.230 nan 0.000 0.414 108 I N 1.115 121.608 120.570 -0.128 0.000 2.619 108 I HA 0.588 4.758 4.170 -0.000 0.000 0.292 108 I C -2.759 173.338 176.117 -0.034 0.000 1.100 108 I CA -2.516 58.721 61.300 -0.105 0.000 1.043 108 I CB 1.511 39.443 38.000 -0.114 0.000 1.239 108 I HN 0.213 nan 8.210 nan 0.000 0.420 109 P HA 0.278 nan 4.420 nan 0.000 0.292 109 P C -0.074 177.239 177.300 0.022 0.000 1.326 109 P CA -0.215 62.888 63.100 0.005 0.000 0.787 109 P CB 1.002 32.707 31.700 0.008 0.000 0.903 114 K N 0.529 120.905 120.400 -0.039 0.000 2.487 114 K HA -0.002 4.318 4.320 -0.000 0.000 0.192 114 K C 1.198 177.764 176.600 -0.056 0.000 1.027 114 K CA 0.676 56.938 56.287 -0.042 0.000 1.054 114 K CB 0.298 32.765 32.500 -0.055 0.000 0.824 114 K HN 0.583 nan 8.250 nan 0.000 0.510 115 E N 0.623 120.787 120.200 -0.059 0.000 2.250 115 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 115 E C -0.005 176.584 176.600 -0.019 0.000 0.986 115 E CA 0.706 57.078 56.400 -0.046 0.000 0.849 115 E CB 0.578 30.248 29.700 -0.049 0.000 0.797 115 E HN 0.191 nan 8.360 nan 0.000 0.482 116 T N -1.674 112.869 114.554 -0.018 0.000 2.907 116 T HA 0.589 4.939 4.350 -0.000 0.000 0.292 116 T C -0.532 174.158 174.700 -0.017 0.000 1.043 116 T CA -0.915 61.176 62.100 -0.015 0.000 1.003 116 T CB 1.801 70.660 68.868 -0.015 0.000 1.084 116 T HN -0.078 nan 8.240 nan 0.000 0.483 117 L N 1.706 122.916 121.223 -0.023 0.000 2.317 117 L HA 0.635 4.975 4.340 -0.000 0.000 0.281 117 L C 0.331 177.178 176.870 -0.039 0.000 1.024 117 L CA -0.605 54.216 54.840 -0.032 0.000 0.810 117 L CB 1.652 43.688 42.059 -0.039 0.000 1.240 117 L HN 0.675 nan 8.230 nan 0.000 0.427 118 K N 1.112 121.487 120.400 -0.043 0.000 2.306 118 K HA 0.698 5.018 4.320 -0.000 0.000 0.236 118 K C -1.242 175.319 176.600 -0.065 0.000 1.013 118 K CA -0.989 55.270 56.287 -0.047 0.000 0.857 118 K CB 2.141 34.620 32.500 -0.035 0.000 1.214 118 K HN 0.195 nan 8.250 nan 0.000 0.449 119 V N 1.601 121.473 119.914 -0.071 0.000 2.498 119 V HA 0.275 4.395 4.120 -0.000 0.000 0.279 119 V C 0.207 176.243 176.094 -0.097 0.000 1.048 119 V CA -1.039 61.202 62.300 -0.097 0.000 0.967 119 V CB 0.838 32.601 31.823 -0.101 0.000 0.988 119 V HN 0.857 nan 8.190 nan 0.000 0.473 120 A N 4.280 127.028 122.820 -0.120 0.000 2.520 120 A HA 0.491 4.810 4.320 -0.000 0.000 0.245 120 A C 0.752 178.273 177.584 -0.105 0.000 1.072 120 A CA 0.261 52.240 52.037 -0.097 0.000 0.761 120 A CB -0.198 18.739 19.000 -0.105 0.000 1.004 120 A HN 1.101 nan 8.150 nan 0.000 0.499 121 T N -0.036 114.479 114.554 -0.065 0.000 2.807 121 T HA 0.597 4.947 4.350 -0.000 0.000 0.279 121 T C 0.670 175.345 174.700 -0.041 0.000 0.993 121 T CA 0.014 62.079 62.100 -0.060 0.000 0.970 121 T CB 1.593 70.437 68.868 -0.039 0.000 0.950 121 T HN 1.152 nan 8.240 nan 0.000 0.441 122 S N 2.513 118.186 115.700 -0.046 0.000 3.186 122 S HA 0.430 4.900 4.470 -0.000 0.000 0.253 122 S C 0.322 174.913 174.600 -0.016 0.000 1.071 122 S CA -0.408 57.777 58.200 -0.025 0.000 0.796 122 S CB 0.179 63.363 63.200 -0.027 0.000 0.818 122 S HN 0.684 nan 8.310 nan 0.000 0.498 128 V N 3.712 123.348 119.914 -0.463 0.000 2.384 128 V HA 0.618 4.738 4.120 -0.000 0.000 0.287 128 V C -0.987 174.775 176.094 -0.553 0.000 1.020 128 V CA -0.458 61.625 62.300 -0.363 0.000 0.850 128 V CB 0.530 32.256 31.823 -0.162 0.000 0.987 128 V HN 0.786 nan 8.190 nan 0.000 0.436 129 Y N 3.581 123.783 120.300 -0.163 0.000 2.528 129 Y HA 0.697 5.247 4.550 -0.000 0.000 0.335 129 Y C 0.426 176.230 175.900 -0.160 0.000 1.093 129 Y CA -1.325 56.599 58.100 -0.294 0.000 1.134 129 Y CB 1.106 39.456 38.460 -0.184 0.000 1.253 129 Y HN 0.627 nan 8.280 nan 0.000 0.478 130 F N -0.542 119.509 119.950 0.168 0.000 2.299 130 F HA 0.355 4.882 4.527 -0.000 0.000 0.293 130 F C 0.400 176.227 175.800 0.045 0.000 1.252 130 F CA -0.421 57.636 58.000 0.095 0.000 1.160 130 F CB 0.511 39.554 39.000 0.072 0.000 1.405 130 F HN 0.418 nan 8.300 nan 0.000 0.517 131 D N -1.693 118.847 120.400 0.233 0.000 2.267 131 D HA 0.089 4.729 4.640 -0.000 0.000 0.297 131 D C 0.018 176.225 176.300 -0.156 0.000 1.087 131 D CA 0.122 54.154 54.000 0.053 0.000 0.864 131 D CB 0.654 41.507 40.800 0.087 0.000 1.557 131 D HN 0.383 nan 8.370 nan 0.000 0.523 132 R N 1.747 122.044 120.500 -0.339 0.000 2.576 132 R HA 0.391 4.731 4.340 -0.000 0.000 0.283 132 R C -1.195 174.492 176.300 -1.022 0.000 1.493 132 R CA -0.190 55.436 56.100 -0.789 0.000 1.170 132 R CB 1.743 31.415 30.300 -1.046 0.000 1.189 132 R HN -0.193 nan 8.270 nan 0.000 0.542 133 V N 4.153 123.479 119.914 -0.980 0.000 2.567 133 V HA 0.537 4.657 4.120 -0.000 0.000 0.289 133 V C -0.416 175.057 176.094 -1.034 0.000 1.049 133 V CA -0.291 61.519 62.300 -0.817 0.000 0.969 133 V CB 1.130 32.588 31.823 -0.608 0.000 0.995 133 V HN 0.406 nan 8.190 nan 0.000 0.471 134 F N 1.012 120.847 119.950 -0.192 0.000 2.557 134 F HA 0.530 5.056 4.527 -0.000 0.000 0.316 134 F C 0.201 175.957 175.800 -0.072 0.000 1.141 134 F CA -0.613 57.317 58.000 -0.117 0.000 0.922 134 F CB 2.230 41.183 39.000 -0.078 0.000 1.194 134 F HN 0.361 nan 8.300 nan 0.000 0.443 135 T N 3.321 117.941 114.554 0.111 0.000 2.874 135 T HA 0.455 4.805 4.350 -0.000 0.000 0.321 135 T C -0.007 174.722 174.700 0.048 0.000 1.075 135 T CA -0.361 61.764 62.100 0.041 0.000 0.966 135 T CB 0.288 69.151 68.868 -0.008 0.000 1.001 135 T HN 0.304 nan 8.240 nan 0.000 0.476 136 I N 2.374 122.961 120.570 0.028 0.000 2.664 136 I HA 0.132 4.301 4.170 -0.000 0.000 0.291 136 I C 0.715 176.739 176.117 -0.155 0.000 1.120 136 I CA -0.030 61.268 61.300 -0.003 0.000 1.503 136 I CB -0.825 37.202 38.000 0.045 0.000 1.506 136 I HN 0.450 nan 8.210 nan 0.000 0.621 137 S N 2.060 117.698 115.700 -0.104 0.000 2.533 137 S HA 0.106 4.576 4.470 -0.000 0.000 0.282 137 S C 0.536 175.027 174.600 -0.183 0.000 1.304 137 S CA -0.516 57.598 58.200 -0.143 0.000 1.063 137 S CB 0.313 63.472 63.200 -0.067 0.000 0.881 137 S HN 0.427 nan 8.310 nan 0.000 0.493 138 E N 1.948 121.981 120.200 -0.277 0.000 2.442 138 E HA 0.008 4.358 4.350 -0.000 0.000 0.262 138 E C 0.445 177.049 176.600 0.008 0.000 1.004 138 E CA 0.379 56.666 56.400 -0.189 0.000 0.928 138 E CB 0.480 30.083 29.700 -0.161 0.000 0.937 138 E HN 0.512 nan 8.360 nan 0.000 0.446 139 T N 0.000 114.629 114.554 0.125 0.000 3.816 139 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 139 T CA 0.000 62.157 62.100 0.095 0.000 1.349 139 T CB 0.000 68.937 68.868 0.115 0.000 0.612 139 T HN 0.000 nan 8.240 nan 0.000 0.658