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 1is7_1_T DATA FIRST_RESID 1 DATA SEQUENCE MPYLLISTQI RMEVGPTMVG DEHSDPELMQ QLGASKRRVL GNNFYEYYVN DATA SEQUENCE DPPRIVLDKL ECRGFRVLSM TGVGQTLVWC LHKE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.350 55.300 0.084 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 P HA 0.035 nan 4.420 nan 0.000 0.224 2 P C -0.271 177.002 177.300 -0.046 0.000 1.157 2 P CA 1.140 64.164 63.100 -0.127 0.000 0.799 2 P CB 0.363 31.961 31.700 -0.170 0.000 0.809 3 Y N -0.110 120.356 120.300 0.277 0.000 2.361 3 Y HA 0.494 5.044 4.550 -0.000 0.000 0.332 3 Y C 0.364 176.380 175.900 0.194 0.000 1.101 3 Y CA -1.058 57.205 58.100 0.272 0.000 1.137 3 Y CB 1.413 39.987 38.460 0.191 0.000 1.207 3 Y HN -0.211 nan 8.280 nan 0.000 0.463 4 L N 3.676 125.101 121.223 0.335 0.000 2.409 4 L HA 0.675 5.015 4.340 -0.000 0.000 0.262 4 L C -1.796 175.149 176.870 0.126 0.000 0.992 4 L CA -0.699 54.208 54.840 0.112 0.000 0.817 4 L CB 2.027 43.974 42.059 -0.187 0.000 1.350 4 L HN 0.540 nan 8.230 nan 0.000 0.411 5 L N 5.476 126.750 121.223 0.085 0.000 2.409 5 L HA 0.679 5.019 4.340 -0.000 0.000 0.272 5 L C -0.694 176.239 176.870 0.105 0.000 0.980 5 L CA -0.595 54.311 54.840 0.109 0.000 0.826 5 L CB 1.853 43.967 42.059 0.092 0.000 1.268 5 L HN 0.634 nan 8.230 nan 0.000 0.407 6 I N 0.473 121.142 120.570 0.165 0.000 3.042 6 I HA 0.957 5.127 4.170 -0.000 0.000 0.310 6 I C -0.378 175.919 176.117 0.300 0.000 1.117 6 I CA -0.414 60.989 61.300 0.172 0.000 1.003 6 I CB 2.472 40.524 38.000 0.086 0.000 1.228 6 I HN 0.640 nan 8.210 nan 0.000 0.443 7 S N 1.692 117.555 115.700 0.272 0.000 2.587 7 S HA 0.756 5.226 4.470 -0.000 0.000 0.269 7 S C -0.815 173.947 174.600 0.269 0.000 1.154 7 S CA -0.510 57.882 58.200 0.319 0.000 0.824 7 S CB 1.857 65.163 63.200 0.177 0.000 1.118 7 S HN 1.057 nan 8.310 nan 0.000 0.462 8 T N -0.048 114.671 114.554 0.275 0.000 2.816 8 T HA 0.642 4.992 4.350 -0.000 0.000 0.299 8 T C -1.958 172.819 174.700 0.128 0.000 1.230 8 T CA -0.434 61.783 62.100 0.195 0.000 1.007 8 T CB 1.957 70.963 68.868 0.229 0.000 1.289 8 T HN 0.762 nan 8.240 nan 0.000 0.508 9 Q N 1.137 120.990 119.800 0.089 0.000 2.451 9 Q HA 0.610 4.950 4.340 -0.000 0.000 0.281 9 Q C 0.619 176.646 176.000 0.045 0.000 1.099 9 Q CA -0.844 54.992 55.803 0.055 0.000 0.806 9 Q CB 2.563 31.323 28.738 0.037 0.000 1.419 9 Q HN 0.802 nan 8.270 nan 0.000 0.427 10 I N -1.557 119.031 120.570 0.030 0.000 4.473 10 I HA -0.427 3.743 4.170 -0.000 0.000 0.062 10 I C 0.238 176.374 176.117 0.032 0.000 0.603 10 I CA 1.631 62.946 61.300 0.024 0.000 0.966 10 I CB -0.701 37.310 38.000 0.019 0.000 0.870 10 I HN 0.548 nan 8.210 nan 0.000 0.168 11 R N 0.584 121.111 120.500 0.045 0.000 2.673 11 R HA 0.521 4.861 4.340 -0.000 0.000 0.281 11 R C 0.377 176.726 176.300 0.080 0.000 0.991 11 R CA -0.330 55.801 56.100 0.053 0.000 0.896 11 R CB 1.689 32.013 30.300 0.040 0.000 1.201 11 R HN 0.445 nan 8.270 nan 0.000 0.457 12 M N 0.210 119.868 119.600 0.097 0.000 2.501 12 M HA 0.125 4.605 4.480 -0.000 0.000 0.261 12 M C 0.742 177.101 176.300 0.098 0.000 1.129 12 M CA 0.959 56.346 55.300 0.144 0.000 1.126 12 M CB 0.159 32.877 32.600 0.195 0.000 1.359 12 M HN 0.268 nan 8.290 nan 0.000 0.471 13 E N 1.682 121.922 120.200 0.068 0.000 2.512 13 E HA 0.152 4.502 4.350 -0.000 0.000 0.195 13 E C 0.284 176.905 176.600 0.034 0.000 1.083 13 E CA 0.170 56.597 56.400 0.045 0.000 0.873 13 E CB -0.023 29.699 29.700 0.037 0.000 0.897 13 E HN 0.410 nan 8.360 nan 0.000 0.514 14 V N -0.772 119.166 119.914 0.041 0.000 3.178 14 V HA 0.638 4.758 4.120 -0.000 0.000 0.302 14 V C -0.073 176.046 176.094 0.043 0.000 1.262 14 V CA -0.301 62.020 62.300 0.034 0.000 1.030 14 V CB 1.961 33.802 31.823 0.030 0.000 1.074 14 V HN 0.173 nan 8.190 nan 0.000 0.438 15 G N 3.259 112.083 108.800 0.040 0.000 2.510 15 G HA2 0.633 4.593 3.960 -0.000 0.000 0.280 15 G HA3 0.633 4.593 3.960 -0.000 0.000 0.280 15 G C -2.404 172.525 174.900 0.049 0.000 1.386 15 G CA -0.906 44.226 45.100 0.053 0.000 1.047 15 G HN 0.738 nan 8.290 nan 0.000 0.527 16 P HA 0.269 nan 4.420 nan 0.000 0.273 16 P C -0.754 176.606 177.300 0.100 0.000 1.250 16 P CA 0.068 63.223 63.100 0.093 0.000 0.793 16 P CB 0.917 32.663 31.700 0.077 0.000 1.011 17 T N 1.726 116.357 114.554 0.128 0.000 2.841 17 T HA 0.364 4.714 4.350 -0.000 0.000 0.285 17 T C 0.106 174.899 174.700 0.154 0.000 0.991 17 T CA -0.490 61.679 62.100 0.115 0.000 0.966 17 T CB 0.599 69.498 68.868 0.052 0.000 0.962 17 T HN 0.224 nan 8.240 nan 0.000 0.438 18 M N 3.725 123.421 119.600 0.160 0.000 2.162 18 M HA 0.221 4.701 4.480 -0.000 0.000 0.356 18 M C 1.211 177.600 176.300 0.147 0.000 1.303 18 M CA -0.233 55.177 55.300 0.184 0.000 1.116 18 M CB 0.760 33.462 32.600 0.170 0.000 1.632 18 M HN 0.579 nan 8.290 nan 0.000 0.469 19 V N 0.192 120.195 119.914 0.150 0.000 3.502 19 V HA 0.673 4.793 4.120 -0.000 0.000 0.288 19 V C 0.474 176.615 176.094 0.078 0.000 1.461 19 V CA 0.380 62.725 62.300 0.076 0.000 1.029 19 V CB 0.326 32.158 31.823 0.015 0.000 0.843 19 V HN 0.900 nan 8.190 nan 0.000 0.438 20 G N 0.500 109.412 108.800 0.186 0.000 2.547 20 G HA2 0.500 4.460 3.960 -0.000 0.000 0.291 20 G HA3 0.500 4.460 3.960 -0.000 0.000 0.291 20 G C -1.971 173.135 174.900 0.343 0.000 1.471 20 G CA 0.010 45.238 45.100 0.213 0.000 0.798 20 G HN 0.299 nan 8.290 nan 0.000 0.504 21 D N -0.939 119.636 120.400 0.292 0.000 2.569 21 D HA 0.274 4.914 4.640 -0.000 0.000 0.266 21 D C 0.851 177.323 176.300 0.286 0.000 1.164 21 D CA -0.567 53.588 54.000 0.259 0.000 1.071 21 D CB 2.026 42.915 40.800 0.149 0.000 1.183 21 D HN 0.486 nan 8.370 nan 0.000 0.613 22 E N -1.017 119.250 120.200 0.112 0.000 2.160 22 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 22 E C 0.629 177.185 176.600 -0.074 0.000 0.991 22 E CA 1.094 57.473 56.400 -0.035 0.000 0.810 22 E CB 0.027 29.603 29.700 -0.206 0.000 0.742 22 E HN 0.360 nan 8.360 nan 0.000 0.466 23 H N -0.075 119.096 119.070 0.168 0.000 2.605 23 H HA 0.286 4.842 4.556 -0.000 0.000 0.308 23 H C -0.231 175.156 175.328 0.099 0.000 1.080 23 H CA -0.121 55.996 56.048 0.116 0.000 1.119 23 H CB 0.194 30.009 29.762 0.088 0.000 1.479 23 H HN -0.062 nan 8.280 nan 0.000 0.537 24 S N 0.902 116.711 115.700 0.180 0.000 2.632 24 S HA -0.008 4.462 4.470 -0.000 0.000 0.271 24 S C 0.448 175.036 174.600 -0.020 0.000 1.260 24 S CA -0.705 57.527 58.200 0.053 0.000 1.010 24 S CB 1.552 64.719 63.200 -0.055 0.000 0.965 24 S HN 0.383 nan 8.310 nan 0.000 0.534 25 D N 1.810 122.185 120.400 -0.041 0.000 2.389 25 D HA 0.076 4.716 4.640 -0.000 0.000 0.263 25 D C -1.709 174.516 176.300 -0.124 0.000 1.255 25 D CA -1.537 52.438 54.000 -0.042 0.000 0.914 25 D CB 0.985 41.781 40.800 -0.007 0.000 1.116 25 D HN 0.078 nan 8.370 nan 0.000 0.502 26 P HA -0.140 nan 4.420 nan 0.000 0.216 26 P C 0.894 178.131 177.300 -0.105 0.000 1.150 26 P CA 1.156 64.189 63.100 -0.112 0.000 0.837 26 P CB 0.325 32.010 31.700 -0.026 0.000 0.786 27 E N -0.771 119.391 120.200 -0.065 0.000 2.028 27 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 27 E C 1.932 178.494 176.600 -0.063 0.000 0.988 27 E CA 0.787 57.158 56.400 -0.048 0.000 0.799 27 E CB -0.855 28.831 29.700 -0.023 0.000 0.755 27 E HN 0.112 nan 8.360 nan 0.000 0.447 28 L N 1.002 122.185 121.223 -0.066 0.000 2.042 28 L HA -0.195 4.144 4.340 -0.000 0.000 0.210 28 L C 2.176 178.966 176.870 -0.133 0.000 1.076 28 L CA 1.678 56.477 54.840 -0.069 0.000 0.749 28 L CB -0.328 41.701 42.059 -0.050 0.000 0.893 28 L HN 0.125 nan 8.230 nan 0.000 0.432 29 M N -0.992 118.472 119.600 -0.226 0.000 2.108 29 M HA -0.245 4.234 4.480 -0.000 0.000 0.261 29 M C 2.304 178.504 176.300 -0.167 0.000 1.066 29 M CA 1.674 56.789 55.300 -0.307 0.000 1.107 29 M CB -1.353 30.832 32.600 -0.693 0.000 1.356 29 M HN 0.502 nan 8.290 nan 0.000 0.406 30 Q N 0.116 119.844 119.800 -0.121 0.000 2.079 30 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 30 Q C 1.998 177.966 176.000 -0.054 0.000 0.974 30 Q CA 1.340 57.104 55.803 -0.065 0.000 0.840 30 Q CB 0.060 28.771 28.738 -0.045 0.000 0.898 30 Q HN 0.580 nan 8.270 nan 0.000 0.430 31 Q N -0.094 119.673 119.800 -0.054 0.000 2.181 31 Q HA -0.137 4.203 4.340 -0.000 0.000 0.205 31 Q C 1.930 177.903 176.000 -0.044 0.000 0.980 31 Q CA 1.066 56.846 55.803 -0.039 0.000 0.862 31 Q CB 0.038 28.759 28.738 -0.028 0.000 0.905 31 Q HN 0.419 nan 8.270 nan 0.000 0.429 32 L N -0.990 120.196 121.223 -0.062 0.000 2.492 32 L HA 0.111 4.451 4.340 -0.000 0.000 0.223 32 L C 1.059 177.897 176.870 -0.054 0.000 1.132 32 L CA 0.353 55.156 54.840 -0.061 0.000 0.850 32 L CB -0.063 41.949 42.059 -0.080 0.000 0.966 32 L HN 0.386 nan 8.230 nan 0.000 0.454 33 G N 0.801 109.569 108.800 -0.053 0.000 2.198 33 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 33 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 33 G C 0.281 175.141 174.900 -0.067 0.000 1.042 33 G CA 0.108 45.178 45.100 -0.049 0.000 0.791 33 G HN 0.483 nan 8.290 nan 0.000 0.502 34 A N -0.040 122.741 122.820 -0.064 0.000 2.363 34 A HA 0.778 5.098 4.320 -0.000 0.000 0.270 34 A C 0.857 178.401 177.584 -0.068 0.000 1.121 34 A CA 0.705 52.700 52.037 -0.070 0.000 0.800 34 A CB 0.628 19.628 19.000 -0.000 0.000 1.052 34 A HN 1.011 nan 8.150 nan 0.000 0.493 35 S N 0.930 116.429 115.700 -0.336 0.000 2.672 35 S HA 0.497 4.967 4.470 -0.000 0.000 0.276 35 S C 0.076 174.511 174.600 -0.275 0.000 1.207 35 S CA -0.615 57.357 58.200 -0.380 0.000 1.002 35 S CB 1.119 63.879 63.200 -0.733 0.000 0.998 35 S HN 0.719 nan 8.310 nan 0.000 0.542 36 K N 0.954 121.253 120.400 -0.169 0.000 2.318 36 K HA 0.634 4.954 4.320 -0.000 0.000 0.249 36 K C -0.767 175.829 176.600 -0.007 0.000 0.942 36 K CA -0.820 55.311 56.287 -0.259 0.000 0.808 36 K CB 1.120 33.334 32.500 -0.476 0.000 1.189 36 K HN 0.846 nan 8.250 nan 0.000 0.428 37 R N 1.512 122.044 120.500 0.053 0.000 2.741 37 R HA 0.355 4.695 4.340 -0.000 0.000 0.276 37 R C -1.837 174.413 176.300 -0.083 0.000 1.028 37 R CA -1.126 55.015 56.100 0.068 0.000 0.865 37 R CB 1.193 31.560 30.300 0.111 0.000 1.268 37 R HN 0.575 nan 8.270 nan 0.000 0.475 38 R N 2.246 122.591 120.500 -0.258 0.000 2.468 38 R HA 0.322 4.662 4.340 -0.000 0.000 0.302 38 R C -1.096 174.971 176.300 -0.388 0.000 1.041 38 R CA -0.614 55.159 56.100 -0.546 0.000 0.899 38 R CB 1.904 31.619 30.300 -0.975 0.000 1.167 38 R HN 0.465 nan 8.270 nan 0.000 0.483 39 V N 5.475 125.160 119.914 -0.381 0.000 2.673 39 V HA -0.015 4.105 4.120 -0.000 0.000 0.303 39 V C 1.248 177.181 176.094 -0.268 0.000 1.046 39 V CA -0.053 62.081 62.300 -0.278 0.000 1.126 39 V CB 0.809 32.481 31.823 -0.252 0.000 0.934 39 V HN 0.751 nan 8.190 nan 0.000 0.487 40 L N 4.589 125.701 121.223 -0.185 0.000 2.593 40 L HA 0.184 4.524 4.340 -0.000 0.000 0.287 40 L C 1.444 178.227 176.870 -0.145 0.000 1.243 40 L CA 1.530 56.281 54.840 -0.149 0.000 0.890 40 L CB 0.063 42.060 42.059 -0.103 0.000 1.134 40 L HN 1.066 nan 8.230 nan 0.000 0.502 41 G N 2.905 111.626 108.800 -0.131 0.000 2.284 41 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.247 41 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.247 41 G C 0.341 175.170 174.900 -0.119 0.000 1.012 41 G CA 0.288 45.328 45.100 -0.101 0.000 0.618 41 G HN 0.696 nan 8.290 nan 0.000 0.521 42 N N 0.851 119.419 118.700 -0.220 0.000 2.524 42 N HA 0.404 5.144 4.740 -0.000 0.000 0.283 42 N C 0.441 175.778 175.510 -0.287 0.000 1.142 42 N CA 0.180 53.050 53.050 -0.300 0.000 0.984 42 N CB 0.302 38.341 38.487 -0.746 0.000 1.155 42 N HN 0.634 nan 8.380 nan 0.000 0.467 43 N N 1.503 120.170 118.700 -0.055 0.000 2.558 43 N HA 0.170 4.910 4.740 -0.000 0.000 0.281 43 N C -1.258 174.343 175.510 0.151 0.000 1.219 43 N CA -0.476 52.588 53.050 0.024 0.000 0.942 43 N CB -0.117 38.433 38.487 0.105 0.000 1.241 43 N HN 0.368 nan 8.380 nan 0.000 0.511 44 F N -3.331 116.539 119.950 -0.133 0.000 2.744 44 F HA 0.471 4.998 4.527 -0.000 0.000 0.311 44 F C -1.863 173.825 175.800 -0.188 0.000 1.144 44 F CA -1.707 56.244 58.000 -0.081 0.000 0.938 44 F CB 0.644 39.635 39.000 -0.016 0.000 1.292 44 F HN -0.260 nan 8.300 nan 0.000 0.444 45 Y N 1.077 121.411 120.300 0.056 0.000 2.376 45 Y HA 0.555 5.105 4.550 0.000 0.000 0.325 45 Y C -0.024 175.910 175.900 0.056 0.000 1.199 45 Y CA -0.628 57.431 58.100 -0.068 0.000 1.206 45 Y CB 1.594 39.971 38.460 -0.138 0.000 1.229 45 Y HN 0.696 nan 8.280 nan 0.000 0.480 46 E N 1.117 121.388 120.200 0.117 0.000 2.314 46 E HA 0.401 4.751 4.350 -0.000 0.000 0.272 46 E C -2.137 174.510 176.600 0.078 0.000 0.884 46 E CA -0.981 55.523 56.400 0.172 0.000 0.753 46 E CB 1.631 31.473 29.700 0.236 0.000 1.213 46 E HN 0.572 nan 8.360 nan 0.000 0.432 47 Y N 1.960 122.371 120.300 0.186 0.000 2.328 47 Y HA 0.324 4.874 4.550 -0.000 0.000 0.337 47 Y C -0.499 175.498 175.900 0.161 0.000 1.008 47 Y CA -0.502 57.666 58.100 0.114 0.000 1.129 47 Y CB 1.081 39.566 38.460 0.041 0.000 1.185 47 Y HN 0.539 nan 8.280 nan 0.000 0.476 48 Y N 0.276 120.680 120.300 0.173 0.000 2.633 48 Y HA 0.916 5.466 4.550 0.000 0.000 0.339 48 Y C -1.765 174.187 175.900 0.087 0.000 1.045 48 Y CA -1.610 56.555 58.100 0.109 0.000 1.098 48 Y CB 1.120 39.622 38.460 0.070 0.000 1.296 48 Y HN 0.287 nan 8.280 nan 0.000 0.494 49 V N 1.181 121.205 119.914 0.183 0.000 2.971 49 V HA 0.224 4.344 4.120 -0.000 0.000 0.309 49 V C -0.626 175.564 176.094 0.162 0.000 1.130 49 V CA -0.939 61.403 62.300 0.068 0.000 0.964 49 V CB 2.260 34.096 31.823 0.021 0.000 1.029 49 V HN 0.899 nan 8.190 nan 0.000 0.427 50 N N 1.349 120.118 118.700 0.115 0.000 2.461 50 N HA 0.059 4.799 4.740 -0.000 0.000 0.188 50 N C 0.094 175.640 175.510 0.061 0.000 1.134 50 N CA 0.245 53.362 53.050 0.112 0.000 0.878 50 N CB 0.085 38.629 38.487 0.095 0.000 0.972 50 N HN 0.631 nan 8.380 nan 0.000 0.456 51 D N 0.570 120.992 120.400 0.037 0.000 2.329 51 D HA 0.185 4.825 4.640 -0.000 0.000 0.246 51 D C -2.313 173.989 176.300 0.003 0.000 1.111 51 D CA -1.278 52.727 54.000 0.009 0.000 0.941 51 D CB 0.530 41.322 40.800 -0.013 0.000 1.169 51 D HN -0.012 nan 8.370 nan 0.000 0.441 52 P HA 0.093 nan 4.420 nan 0.000 0.275 52 P C -1.701 175.552 177.300 -0.080 0.000 1.228 52 P CA -1.032 62.056 63.100 -0.021 0.000 0.786 52 P CB 0.387 32.078 31.700 -0.016 0.000 0.927 53 P HA -0.209 nan 4.420 nan 0.000 0.217 53 P C 1.467 178.527 177.300 -0.400 0.000 1.148 53 P CA 1.583 64.487 63.100 -0.325 0.000 0.828 53 P CB 0.179 31.581 31.700 -0.498 0.000 0.783 54 R N -0.390 119.954 120.500 -0.259 0.000 2.081 54 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 54 R C 2.325 178.531 176.300 -0.157 0.000 1.131 54 R CA 1.251 57.228 56.100 -0.204 0.000 0.960 54 R CB -0.463 29.780 30.300 -0.095 0.000 0.856 54 R HN 0.083 nan 8.270 nan 0.000 0.436 55 I N 0.587 121.088 120.570 -0.116 0.000 2.179 55 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 55 I C 2.374 178.429 176.117 -0.103 0.000 1.088 55 I CA 1.096 62.345 61.300 -0.085 0.000 1.357 55 I CB -0.944 37.022 38.000 -0.057 0.000 1.051 55 I HN 0.039 nan 8.210 nan 0.000 0.409 56 V N 0.922 120.756 119.914 -0.133 0.000 2.490 56 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 56 V C 2.555 178.551 176.094 -0.163 0.000 1.061 56 V CA 1.234 63.452 62.300 -0.138 0.000 1.064 56 V CB -0.526 31.209 31.823 -0.147 0.000 0.670 56 V HN 0.341 nan 8.190 nan 0.000 0.461 57 L N -0.448 120.643 121.223 -0.220 0.000 2.093 57 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 57 L C 2.365 179.173 176.870 -0.103 0.000 1.085 57 L CA 1.333 56.050 54.840 -0.205 0.000 0.755 57 L CB -0.592 41.290 42.059 -0.295 0.000 0.904 57 L HN 0.338 nan 8.230 nan 0.000 0.435 58 D N 0.331 120.678 120.400 -0.088 0.000 2.084 58 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 58 D C 2.165 178.447 176.300 -0.029 0.000 0.985 58 D CA 1.169 55.141 54.000 -0.046 0.000 0.826 58 D CB -0.057 40.717 40.800 -0.043 0.000 0.978 58 D HN 0.222 nan 8.370 nan 0.000 0.456 59 K N 0.120 120.496 120.400 -0.040 0.000 2.063 59 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 59 K C 2.026 178.625 176.600 -0.002 0.000 1.048 59 K CA 0.597 56.868 56.287 -0.025 0.000 0.928 59 K CB -0.184 32.292 32.500 -0.040 0.000 0.713 59 K HN 0.036 nan 8.250 nan 0.000 0.442 60 L N 1.546 122.757 121.223 -0.019 0.000 2.191 60 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 60 L C 2.305 179.267 176.870 0.154 0.000 1.103 60 L CA 1.617 56.475 54.840 0.030 0.000 0.769 60 L CB -0.609 41.401 42.059 -0.082 0.000 0.908 60 L HN 0.248 nan 8.230 nan 0.000 0.438 61 E N -1.506 118.741 120.200 0.078 0.000 2.107 61 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 61 E C 2.309 178.942 176.600 0.055 0.000 0.982 61 E CA 1.257 57.703 56.400 0.076 0.000 0.809 61 E CB -0.060 29.661 29.700 0.035 0.000 0.756 61 E HN 0.512 nan 8.360 nan 0.000 0.459 62 C N 0.753 120.078 119.300 0.040 0.000 2.411 62 C HA -0.016 4.444 4.460 -0.000 0.000 0.279 62 C C 2.176 177.184 174.990 0.030 0.000 1.288 62 C CA 0.580 59.612 59.018 0.023 0.000 1.764 62 C CB -1.033 26.715 27.740 0.013 0.000 1.974 62 C HN 0.313 nan 8.230 nan 0.000 0.498 63 R N 0.303 120.853 120.500 0.083 0.000 2.356 63 R HA 0.282 4.622 4.340 -0.000 0.000 0.234 63 R C 1.441 177.732 176.300 -0.015 0.000 0.929 63 R CA 0.664 56.817 56.100 0.089 0.000 1.084 63 R CB -0.466 29.961 30.300 0.210 0.000 1.105 63 R HN 0.526 nan 8.270 nan 0.000 0.515 64 G N -0.748 108.027 108.800 -0.043 0.000 2.141 64 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.242 64 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.242 64 G C -0.139 174.580 174.900 -0.301 0.000 0.982 64 G CA -0.429 44.554 45.100 -0.195 0.000 0.662 64 G HN 0.232 nan 8.290 nan 0.000 0.527 65 F N 0.308 120.224 119.950 -0.056 0.000 2.399 65 F HA 0.759 5.286 4.527 0.000 0.000 0.334 65 F C 0.849 176.641 175.800 -0.014 0.000 1.097 65 F CA -0.730 57.241 58.000 -0.048 0.000 1.076 65 F CB 1.415 40.397 39.000 -0.029 0.000 1.162 65 F HN 0.092 nan 8.300 nan 0.000 0.495 66 R N 1.412 122.028 120.500 0.194 0.000 2.686 66 R HA 0.631 4.971 4.340 -0.000 0.000 0.286 66 R C -1.679 174.738 176.300 0.195 0.000 0.969 66 R CA -0.801 55.390 56.100 0.151 0.000 0.898 66 R CB 1.875 32.236 30.300 0.102 0.000 1.183 66 R HN 0.523 nan 8.270 nan 0.000 0.456 67 V N 6.446 126.463 119.914 0.172 0.000 2.446 67 V HA 0.016 4.136 4.120 -0.000 0.000 0.276 67 V C 1.265 177.475 176.094 0.194 0.000 1.030 67 V CA 0.425 62.851 62.300 0.210 0.000 1.033 67 V CB 0.968 32.928 31.823 0.229 0.000 0.993 67 V HN 0.804 nan 8.190 nan 0.000 0.477 68 L N 3.398 124.746 121.223 0.210 0.000 2.221 68 L HA 0.231 4.571 4.340 -0.000 0.000 0.202 68 L C 1.026 177.969 176.870 0.123 0.000 1.074 68 L CA 0.813 55.753 54.840 0.167 0.000 0.795 68 L CB 0.393 42.568 42.059 0.195 0.000 0.960 68 L HN 0.670 nan 8.230 nan 0.000 0.458 69 S N -0.573 115.201 115.700 0.124 0.000 2.537 69 S HA 0.565 5.035 4.470 -0.000 0.000 0.270 69 S C -1.233 173.375 174.600 0.014 0.000 1.142 69 S CA -0.578 57.656 58.200 0.057 0.000 0.870 69 S CB 1.885 65.099 63.200 0.023 0.000 1.112 69 S HN 0.091 nan 8.310 nan 0.000 0.466 70 M N 3.533 123.079 119.600 -0.089 0.000 2.327 70 M HA 0.604 5.084 4.480 -0.000 0.000 0.298 70 M C -1.373 174.759 176.300 -0.279 0.000 1.065 70 M CA -0.083 55.023 55.300 -0.322 0.000 0.916 70 M CB 1.955 34.303 32.600 -0.421 0.000 1.630 70 M HN 0.710 nan 8.290 nan 0.000 0.442 71 T N 2.451 116.806 114.554 -0.332 0.000 2.868 71 T HA 0.774 5.124 4.350 -0.000 0.000 0.306 71 T C -0.818 173.739 174.700 -0.237 0.000 1.224 71 T CA -0.340 61.626 62.100 -0.224 0.000 1.012 71 T CB 1.813 70.597 68.868 -0.140 0.000 1.221 71 T HN 0.902 nan 8.240 nan 0.000 0.499 72 G N 0.467 109.168 108.800 -0.165 0.000 2.410 72 G HA2 0.677 4.637 3.960 -0.000 0.000 0.330 72 G HA3 0.677 4.637 3.960 -0.000 0.000 0.330 72 G C -1.222 173.623 174.900 -0.092 0.000 1.142 72 G CA -0.547 44.473 45.100 -0.134 0.000 0.902 72 G HN 1.012 nan 8.290 nan 0.000 0.491 73 V N 1.821 121.691 119.914 -0.073 0.000 2.697 73 V HA 0.627 4.747 4.120 -0.000 0.000 0.296 73 V C 0.666 176.738 176.094 -0.037 0.000 1.140 73 V CA 1.190 63.459 62.300 -0.051 0.000 0.921 73 V CB 0.897 32.689 31.823 -0.051 0.000 1.036 73 V HN 2.442 nan 8.190 nan 0.000 0.438 74 G N 6.255 115.037 108.800 -0.029 0.000 2.583 74 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.292 74 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.292 74 G C 0.280 175.168 174.900 -0.019 0.000 1.203 74 G CA 0.697 45.785 45.100 -0.020 0.000 0.987 74 G HN 1.006 nan 8.290 nan 0.000 0.554 75 Q N 1.401 121.194 119.800 -0.012 0.000 2.201 75 Q HA 0.290 4.630 4.340 -0.000 0.000 0.217 75 Q C 0.202 176.199 176.000 -0.004 0.000 0.860 75 Q CA 0.507 56.306 55.803 -0.007 0.000 0.984 75 Q CB 0.488 29.226 28.738 -0.001 0.000 1.095 75 Q HN 0.494 nan 8.270 nan 0.000 0.477 76 T N 1.166 115.711 114.554 -0.014 0.000 2.779 76 T HA 0.372 4.722 4.350 -0.000 0.000 0.280 76 T C -0.686 173.982 174.700 -0.053 0.000 0.987 76 T CA -0.488 61.606 62.100 -0.010 0.000 0.966 76 T CB 1.296 70.164 68.868 0.001 0.000 0.933 76 T HN 0.021 nan 8.240 nan 0.000 0.442 77 L N 5.368 126.556 121.223 -0.058 0.000 2.275 77 L HA 0.665 5.005 4.340 -0.000 0.000 0.288 77 L C -0.867 175.851 176.870 -0.253 0.000 1.046 77 L CA -0.361 54.344 54.840 -0.225 0.000 0.805 77 L CB 0.970 42.894 42.059 -0.224 0.000 1.193 77 L HN 0.433 nan 8.230 nan 0.000 0.426 78 V N 4.776 124.459 119.914 -0.385 0.000 2.540 78 V HA 0.473 4.593 4.120 -0.000 0.000 0.302 78 V C -0.804 175.101 176.094 -0.315 0.000 1.035 78 V CA -0.785 61.400 62.300 -0.191 0.000 0.873 78 V CB 1.951 33.725 31.823 -0.080 0.000 0.992 78 V HN 0.664 nan 8.190 nan 0.000 0.428 79 W N 2.562 123.876 121.300 0.023 0.000 2.573 79 W HA 0.504 5.164 4.660 -0.000 0.000 0.326 79 W C -0.412 176.133 176.519 0.042 0.000 1.049 79 W CA -0.667 56.697 57.345 0.032 0.000 1.220 79 W CB 1.958 31.436 29.460 0.030 0.000 1.373 79 W HN 0.589 nan 8.180 nan 0.000 0.507 80 C N 6.125 125.574 119.300 0.248 0.000 2.271 80 C HA 0.689 5.149 4.460 -0.000 0.000 0.323 80 C C -0.357 174.799 174.990 0.276 0.000 1.245 80 C CA -0.314 58.830 59.018 0.210 0.000 1.548 80 C CB -1.247 26.567 27.740 0.124 0.000 2.214 80 C HN 0.493 nan 8.230 nan 0.000 0.477 81 L N 5.260 126.658 121.223 0.293 0.000 2.334 81 L HA 0.614 4.954 4.340 -0.000 0.000 0.272 81 L C -0.099 177.044 176.870 0.454 0.000 1.020 81 L CA -0.213 54.821 54.840 0.323 0.000 0.812 81 L CB 1.262 43.452 42.059 0.217 0.000 1.264 81 L HN 0.709 nan 8.230 nan 0.000 0.439 82 H N 0.848 120.078 119.070 0.266 0.000 2.600 82 H HA 0.450 5.006 4.556 -0.000 0.000 0.357 82 H C -0.257 175.087 175.328 0.027 0.000 1.106 82 H CA -0.661 55.426 56.048 0.066 0.000 1.193 82 H CB 1.774 31.501 29.762 -0.058 0.000 1.594 82 H HN 0.597 nan 8.280 nan 0.000 0.526 83 K N 2.252 122.245 120.400 -0.679 0.000 3.134 83 K HA 0.306 4.626 4.320 -0.000 0.000 0.164 83 K C -0.489 175.650 176.600 -0.769 0.000 1.133 83 K CA 0.132 55.916 56.287 -0.838 0.000 1.402 83 K CB 0.333 32.211 32.500 -1.037 0.000 1.945 83 K HN 0.617 nan 8.250 nan 0.000 0.482 84 E N 0.000 119.813 120.200 -0.646 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.161 56.400 -0.398 0.000 0.976 84 E CB 0.000 29.536 29.700 -0.274 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440