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 2b60_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLR EALLDTGADD TIFEEISLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK VIGTVLVGPT PANIIGRNLM TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.321 177.300 0.035 0.000 1.155 1 P CA 0.000 63.127 63.100 0.045 0.000 0.800 1 P CB 0.000 31.730 31.700 0.050 0.000 0.726 2 Q N 0.723 120.544 119.800 0.035 0.000 2.245 2 Q HA 0.713 5.057 4.340 0.007 0.000 0.256 2 Q C -1.014 175.011 176.000 0.041 0.000 0.942 2 Q CA -0.739 55.085 55.803 0.035 0.000 0.896 2 Q CB 1.073 29.834 28.738 0.038 0.000 1.272 2 Q HN 0.419 nan 8.270 nan 0.000 0.442 3 I N 3.193 123.786 120.570 0.039 0.000 2.478 3 I HA 0.265 4.439 4.170 0.007 0.000 0.287 3 I C 0.248 176.395 176.117 0.050 0.000 1.042 3 I CA -0.826 60.501 61.300 0.045 0.000 1.067 3 I CB 2.035 40.053 38.000 0.030 0.000 1.233 3 I HN 0.727 nan 8.210 nan 0.000 0.431 4 T N 3.157 117.761 114.554 0.084 0.000 2.770 4 T HA 0.499 4.852 4.350 0.007 0.000 0.281 4 T C 0.403 175.123 174.700 0.032 0.000 0.981 4 T CA -0.541 61.616 62.100 0.096 0.000 0.955 4 T CB 1.206 70.227 68.868 0.255 0.000 1.060 4 T HN 0.496 nan 8.240 nan 0.000 0.531 5 L N -0.287 120.871 121.223 -0.108 0.000 3.017 5 L HA 0.335 4.679 4.340 0.007 0.000 0.255 5 L C 0.841 177.558 176.870 -0.254 0.000 1.247 5 L CA -0.536 54.197 54.840 -0.178 0.000 1.038 5 L CB -0.211 41.710 42.059 -0.230 0.000 1.380 5 L HN 0.749 nan 8.230 nan 0.000 0.548 6 W N 0.310 121.605 121.300 -0.008 0.000 2.519 6 W HA 0.003 4.667 4.660 0.007 0.000 0.266 6 W C 1.213 177.726 176.519 -0.010 0.000 1.253 6 W CA 0.282 57.621 57.345 -0.009 0.000 1.274 6 W CB 0.256 29.713 29.460 -0.006 0.000 1.114 6 W HN 0.190 nan 8.180 nan 0.000 0.596 7 Q N -0.300 119.591 119.800 0.152 0.000 2.496 7 Q HA 0.378 4.722 4.340 0.007 0.000 0.286 7 Q C -0.372 175.645 176.000 0.028 0.000 1.103 7 Q CA -1.250 54.603 55.803 0.083 0.000 0.813 7 Q CB 1.354 30.142 28.738 0.084 0.000 1.444 7 Q HN -0.079 nan 8.270 nan 0.000 0.443 8 R N 2.205 122.713 120.500 0.013 0.000 2.484 8 R HA 0.081 4.425 4.340 0.007 0.000 0.293 8 R C -1.822 174.476 176.300 -0.002 0.000 1.023 8 R CA -0.881 55.215 56.100 -0.008 0.000 1.037 8 R CB -0.121 30.172 30.300 -0.012 0.000 0.951 8 R HN 0.245 nan 8.270 nan 0.000 0.418 9 P HA 0.009 nan 4.420 nan 0.000 0.241 9 P C -0.598 176.698 177.300 -0.007 0.000 1.760 9 P CA 0.259 63.355 63.100 -0.007 0.000 1.081 9 P CB 0.074 31.764 31.700 -0.017 0.000 1.975 10 L N 1.987 123.211 121.223 0.002 0.000 2.371 10 L HA 0.408 4.752 4.340 0.007 0.000 0.272 10 L C 0.735 177.615 176.870 0.016 0.000 1.124 10 L CA -0.423 54.419 54.840 0.004 0.000 0.816 10 L CB 1.403 43.467 42.059 0.008 0.000 1.129 10 L HN 0.066 nan 8.230 nan 0.000 0.448 11 V N 2.177 122.104 119.914 0.021 0.000 2.876 11 V HA 0.482 4.606 4.120 0.007 0.000 0.312 11 V C -0.251 175.873 176.094 0.051 0.000 1.085 11 V CA -0.258 62.063 62.300 0.037 0.000 0.945 11 V CB 2.716 34.561 31.823 0.038 0.000 1.017 11 V HN 0.784 nan 8.190 nan 0.000 0.428 12 T N 6.996 121.583 114.554 0.055 0.000 2.767 12 T HA 0.662 5.016 4.350 0.007 0.000 0.288 12 T C -0.381 174.361 174.700 0.070 0.000 0.963 12 T CA 0.095 62.230 62.100 0.058 0.000 1.019 12 T CB 0.698 69.592 68.868 0.043 0.000 0.923 12 T HN 0.820 nan 8.240 nan 0.000 0.468 13 I N -0.122 120.497 120.570 0.082 0.000 2.934 13 I HA 0.786 4.960 4.170 0.007 0.000 0.306 13 I C -0.892 175.242 176.117 0.028 0.000 1.110 13 I CA -1.195 60.150 61.300 0.076 0.000 1.019 13 I CB 2.169 40.250 38.000 0.136 0.000 1.227 13 I HN 0.399 nan 8.210 nan 0.000 0.434 14 K N 4.606 125.004 120.400 -0.003 0.000 2.426 14 K HA 0.746 5.069 4.320 0.007 0.000 0.254 14 K C -1.921 174.627 176.600 -0.087 0.000 0.936 14 K CA -0.732 55.529 56.287 -0.042 0.000 0.801 14 K CB 1.774 34.258 32.500 -0.027 0.000 1.139 14 K HN 0.885 nan 8.250 nan 0.000 0.424 15 I N 3.029 123.510 120.570 -0.149 0.000 2.571 15 I HA 0.323 4.497 4.170 0.007 0.000 0.286 15 I C 0.072 176.073 176.117 -0.194 0.000 1.134 15 I CA 0.106 61.284 61.300 -0.203 0.000 1.052 15 I CB 1.564 39.344 38.000 -0.366 0.000 1.237 15 I HN 0.911 nan 8.210 nan 0.000 0.435 16 G N 4.778 113.489 108.800 -0.149 0.000 2.295 16 G HA2 -0.121 3.843 3.960 0.007 0.000 0.287 16 G HA3 -0.121 3.843 3.960 0.007 0.000 0.287 16 G C 1.027 175.865 174.900 -0.103 0.000 1.055 16 G CA 0.406 45.427 45.100 -0.132 0.000 0.922 16 G HN 2.061 nan 8.290 nan 0.000 0.503 17 G N -1.955 106.796 108.800 -0.082 0.000 2.189 17 G HA2 -0.284 3.680 3.960 0.007 0.000 0.267 17 G HA3 -0.284 3.680 3.960 0.007 0.000 0.267 17 G C 0.327 175.190 174.900 -0.063 0.000 0.975 17 G CA 1.419 46.482 45.100 -0.062 0.000 0.644 17 G HN 1.188 nan 8.290 nan 0.000 0.537 18 Q N -0.547 119.202 119.800 -0.085 0.000 2.266 18 Q HA 0.737 5.081 4.340 0.007 0.000 0.261 18 Q C 0.291 176.250 176.000 -0.069 0.000 0.985 18 Q CA -0.722 55.035 55.803 -0.077 0.000 0.873 18 Q CB 1.611 30.291 28.738 -0.097 0.000 1.306 18 Q HN 0.378 nan 8.270 nan 0.000 0.447 19 L N 1.820 123.019 121.223 -0.039 0.000 2.322 19 L HA 0.700 5.044 4.340 0.007 0.000 0.279 19 L C -0.153 176.722 176.870 0.007 0.000 1.036 19 L CA -0.649 54.182 54.840 -0.016 0.000 0.807 19 L CB 1.253 43.310 42.059 -0.004 0.000 1.226 19 L HN 0.517 nan 8.230 nan 0.000 0.433 20 R N 0.611 121.135 120.500 0.041 0.000 2.733 20 R HA 0.430 4.774 4.340 0.007 0.000 0.272 20 R C -1.477 174.891 176.300 0.115 0.000 1.029 20 R CA -0.830 55.327 56.100 0.095 0.000 0.888 20 R CB 2.311 32.715 30.300 0.172 0.000 1.251 20 R HN 0.567 nan 8.270 nan 0.000 0.464 21 E N 0.308 120.572 120.200 0.107 0.000 2.195 21 E HA 0.709 5.063 4.350 0.007 0.000 0.271 21 E C -1.262 175.378 176.600 0.067 0.000 0.923 21 E CA -0.914 55.533 56.400 0.078 0.000 0.790 21 E CB 2.215 31.939 29.700 0.041 0.000 1.155 21 E HN 0.531 nan 8.360 nan 0.000 0.402 22 A N 2.201 125.043 122.820 0.037 0.000 2.469 22 A HA 0.597 4.921 4.320 0.007 0.000 0.299 22 A C -1.586 175.964 177.584 -0.057 0.000 1.098 22 A CA -0.697 51.305 52.037 -0.058 0.000 0.737 22 A CB 1.186 20.137 19.000 -0.082 0.000 1.312 22 A HN 0.467 nan 8.150 nan 0.000 0.414 23 L N 1.262 122.425 121.223 -0.100 0.000 2.275 23 L HA 0.492 4.836 4.340 0.007 0.000 0.288 23 L C -0.621 176.206 176.870 -0.071 0.000 1.046 23 L CA -0.257 54.539 54.840 -0.073 0.000 0.805 23 L CB 0.794 42.804 42.059 -0.081 0.000 1.193 23 L HN 0.601 nan 8.230 nan 0.000 0.426 24 L N 4.975 126.171 121.223 -0.046 0.000 2.456 24 L HA 0.184 4.528 4.340 0.007 0.000 0.277 24 L C -0.357 176.484 176.870 -0.048 0.000 1.124 24 L CA 0.131 54.947 54.840 -0.041 0.000 0.880 24 L CB 0.063 42.106 42.059 -0.027 0.000 1.192 24 L HN 0.584 nan 8.230 nan 0.000 0.463 25 D N 1.960 122.327 120.400 -0.054 0.000 2.464 25 D HA 0.111 4.755 4.640 0.007 0.000 0.243 25 D C 1.205 177.477 176.300 -0.047 0.000 1.104 25 D CA -0.407 53.559 54.000 -0.057 0.000 0.883 25 D CB 1.342 42.099 40.800 -0.072 0.000 1.050 25 D HN 0.555 nan 8.370 nan 0.000 0.524 26 T N -0.240 114.289 114.554 -0.040 0.000 3.007 26 T HA 0.011 4.365 4.350 0.007 0.000 0.270 26 T C 1.639 176.318 174.700 -0.034 0.000 1.107 26 T CA 0.572 62.653 62.100 -0.031 0.000 1.118 26 T CB 0.062 68.915 68.868 -0.025 0.000 0.889 26 T HN 0.311 nan 8.240 nan 0.000 0.506 27 G N 0.502 109.276 108.800 -0.043 0.000 3.233 27 G HA2 0.540 4.504 3.960 0.007 0.000 0.227 27 G HA3 0.540 4.504 3.960 0.007 0.000 0.227 27 G C 0.242 175.112 174.900 -0.049 0.000 1.175 27 G CA -0.037 45.035 45.100 -0.045 0.000 0.781 27 G HN 0.803 nan 8.290 nan 0.000 0.542 28 A N 0.165 122.956 122.820 -0.047 0.000 2.319 28 A HA 0.564 4.888 4.320 0.007 0.000 0.310 28 A C 0.463 178.026 177.584 -0.036 0.000 1.152 28 A CA -0.530 51.477 52.037 -0.050 0.000 0.783 28 A CB 1.187 20.150 19.000 -0.063 0.000 1.184 28 A HN 0.017 nan 8.150 nan 0.000 0.474 29 D N 0.882 121.264 120.400 -0.031 0.000 2.117 29 D HA -0.049 4.595 4.640 0.007 0.000 0.198 29 D C 0.094 176.389 176.300 -0.009 0.000 0.982 29 D CA 1.566 55.556 54.000 -0.016 0.000 0.828 29 D CB 0.236 41.029 40.800 -0.012 0.000 0.967 29 D HN 0.644 nan 8.370 nan 0.000 0.464 30 D N -0.415 119.977 120.400 -0.013 0.000 2.442 30 D HA 0.288 4.932 4.640 0.007 0.000 0.254 30 D C -0.242 176.052 176.300 -0.010 0.000 1.069 30 D CA -0.276 53.724 54.000 0.001 0.000 1.017 30 D CB 1.268 42.074 40.800 0.011 0.000 1.172 30 D HN -0.246 nan 8.370 nan 0.000 0.561 31 T N 0.879 115.444 114.554 0.019 0.000 2.771 31 T HA 0.574 4.928 4.350 0.007 0.000 0.281 31 T C -0.102 174.617 174.700 0.031 0.000 0.982 31 T CA -0.452 61.655 62.100 0.013 0.000 0.978 31 T CB 0.630 69.558 68.868 0.100 0.000 0.930 31 T HN 0.233 nan 8.240 nan 0.000 0.447 32 I N 2.974 123.488 120.570 -0.093 0.000 2.686 32 I HA 0.686 4.860 4.170 0.007 0.000 0.295 32 I C -1.791 174.183 176.117 -0.237 0.000 1.114 32 I CA -1.157 60.117 61.300 -0.044 0.000 1.038 32 I CB 1.546 39.518 38.000 -0.047 0.000 1.238 32 I HN 0.509 nan 8.210 nan 0.000 0.420 33 F N 4.407 124.349 119.950 -0.013 0.000 2.563 33 F HA 0.429 4.959 4.527 0.005 0.000 0.316 33 F C -0.059 175.725 175.800 -0.025 0.000 1.076 33 F CA -0.590 57.398 58.000 -0.021 0.000 0.921 33 F CB 1.840 40.824 39.000 -0.028 0.000 1.209 33 F HN 0.361 nan 8.300 nan 0.000 0.462 34 E N 1.638 121.926 120.200 0.147 0.000 2.227 34 E HA 0.206 4.560 4.350 0.007 0.000 0.282 34 E C -0.764 175.890 176.600 0.090 0.000 1.015 34 E CA -0.534 55.913 56.400 0.078 0.000 0.823 34 E CB 0.742 30.463 29.700 0.035 0.000 1.081 34 E HN 0.585 nan 8.360 nan 0.000 0.396 35 E N 2.612 122.839 120.200 0.046 0.000 1.121 35 E HA -0.203 4.151 4.350 0.007 0.000 0.340 35 E C -1.087 175.520 176.600 0.012 0.000 1.411 35 E CA 1.285 57.696 56.400 0.018 0.000 1.268 35 E CB -0.717 28.988 29.700 0.007 0.000 0.516 35 E HN 0.460 nan 8.360 nan 0.000 0.350 36 I N -0.435 120.118 120.570 -0.028 0.000 3.006 36 I HA 0.573 4.747 4.170 0.007 0.000 0.306 36 I C -0.531 175.515 176.117 -0.119 0.000 1.250 36 I CA -1.158 60.090 61.300 -0.087 0.000 0.996 36 I CB 2.652 40.554 38.000 -0.162 0.000 1.261 36 I HN 0.073 nan 8.210 nan 0.000 0.442 37 S N 4.317 119.939 115.700 -0.130 0.000 2.420 37 S HA 0.673 5.147 4.470 0.007 0.000 0.313 37 S C -0.378 174.097 174.600 -0.208 0.000 1.079 37 S CA -0.548 57.572 58.200 -0.132 0.000 1.104 37 S CB 0.414 63.566 63.200 -0.080 0.000 0.969 37 S HN 0.353 nan 8.310 nan 0.000 0.471 38 L N 5.159 126.187 121.223 -0.326 0.000 2.334 38 L HA 0.641 4.985 4.340 0.007 0.000 0.273 38 L C -1.930 174.764 176.870 -0.294 0.000 1.013 38 L CA -1.970 52.587 54.840 -0.471 0.000 0.816 38 L CB 1.309 42.784 42.059 -0.973 0.000 1.278 38 L HN 0.378 nan 8.230 nan 0.000 0.431 39 P HA 0.524 nan 4.420 nan 0.000 0.281 39 P C -0.045 177.358 177.300 0.173 0.000 1.264 39 P CA 0.022 63.139 63.100 0.028 0.000 0.824 39 P CB 1.715 33.418 31.700 0.004 0.000 1.092 40 G N 1.207 110.135 108.800 0.214 0.000 2.681 40 G HA2 -0.163 3.801 3.960 0.007 0.000 0.220 40 G HA3 -0.163 3.801 3.960 0.007 0.000 0.220 40 G C -0.650 174.457 174.900 0.345 0.000 1.353 40 G CA -0.724 44.521 45.100 0.241 0.000 0.872 40 G HN 0.778 nan 8.290 nan 0.000 0.557 41 R N 0.102 120.719 120.500 0.195 0.000 2.539 41 R HA 0.541 4.885 4.340 0.007 0.000 0.275 41 R C 0.487 176.824 176.300 0.062 0.000 1.077 41 R CA 0.432 56.558 56.100 0.044 0.000 1.097 41 R CB 0.716 30.987 30.300 -0.048 0.000 1.018 41 R HN 0.725 nan 8.270 nan 0.000 0.483 42 W N 0.554 121.706 121.300 -0.247 0.000 3.040 42 W HA 0.502 5.160 4.660 -0.005 0.000 0.344 42 W C -1.227 175.144 176.519 -0.247 0.000 1.201 42 W CA -1.153 55.910 57.345 -0.470 0.000 1.119 42 W CB 0.712 29.558 29.460 -1.023 0.000 1.478 42 W HN 0.397 nan 8.180 nan 0.000 0.586 43 K N 0.521 120.985 120.400 0.107 0.000 2.371 43 K HA 0.531 4.855 4.320 0.007 0.000 0.251 43 K C -2.978 173.786 176.600 0.273 0.000 0.934 43 K CA -1.972 54.366 56.287 0.085 0.000 0.798 43 K CB 2.301 34.807 32.500 0.010 0.000 1.204 43 K HN -0.150 nan 8.250 nan 0.000 0.427 44 P HA -0.067 nan 4.420 nan 0.000 0.264 44 P C -1.077 176.309 177.300 0.142 0.000 1.179 44 P CA 0.530 63.783 63.100 0.255 0.000 0.763 44 P CB 0.409 32.205 31.700 0.160 0.000 0.806 45 K N 2.430 122.901 120.400 0.119 0.000 2.578 45 K HA 0.508 4.832 4.320 0.007 0.000 0.269 45 K C -1.650 175.006 176.600 0.094 0.000 0.941 45 K CA -0.569 55.773 56.287 0.092 0.000 0.847 45 K CB 1.144 33.692 32.500 0.080 0.000 1.397 45 K HN 0.250 nan 8.250 nan 0.000 0.422 46 M N 4.269 123.938 119.600 0.116 0.000 2.294 46 M HA 0.447 4.931 4.480 0.007 0.000 0.335 46 M C -0.797 175.611 176.300 0.179 0.000 1.079 46 M CA -0.966 54.435 55.300 0.169 0.000 0.982 46 M CB 1.432 34.161 32.600 0.215 0.000 1.651 46 M HN 0.404 nan 8.290 nan 0.000 0.437 47 I N 1.947 122.577 120.570 0.100 0.000 2.460 47 I HA 0.490 4.664 4.170 0.007 0.000 0.298 47 I C 0.544 176.464 176.117 -0.327 0.000 0.989 47 I CA -0.444 60.828 61.300 -0.047 0.000 1.173 47 I CB 1.575 39.539 38.000 -0.060 0.000 1.338 47 I HN 0.729 nan 8.210 nan 0.000 0.456 48 G N 3.345 111.773 108.800 -0.620 0.000 2.332 48 G HA2 0.642 4.606 3.960 0.007 0.000 0.310 48 G HA3 0.642 4.606 3.960 0.007 0.000 0.310 48 G C -0.191 174.352 174.900 -0.595 0.000 1.123 48 G CA -0.341 43.983 45.100 -1.294 0.000 0.873 48 G HN 0.829 nan 8.290 nan 0.000 0.460 49 G N 0.677 109.186 108.800 -0.486 0.000 2.818 49 G HA2 0.431 4.395 3.960 0.007 0.000 0.286 49 G HA3 0.431 4.395 3.960 0.007 0.000 0.286 49 G C 0.917 175.714 174.900 -0.172 0.000 1.364 49 G CA -0.615 44.337 45.100 -0.246 0.000 0.938 49 G HN 0.530 nan 8.290 nan 0.000 0.490 50 I N 0.260 120.765 120.570 -0.110 0.000 2.194 50 I HA -0.096 4.078 4.170 0.007 0.000 0.246 50 I C 1.997 178.085 176.117 -0.047 0.000 1.093 50 I CA 2.275 63.533 61.300 -0.070 0.000 1.355 50 I CB -0.463 37.503 38.000 -0.057 0.000 1.046 50 I HN 0.523 nan 8.210 nan 0.000 0.413 51 G N -0.121 108.652 108.800 -0.045 0.000 3.141 51 G HA2 0.447 4.411 3.960 0.007 0.000 0.218 51 G HA3 0.447 4.411 3.960 0.007 0.000 0.218 51 G C 0.602 175.507 174.900 0.009 0.000 1.170 51 G CA 0.536 45.627 45.100 -0.016 0.000 0.769 51 G HN 0.779 nan 8.290 nan 0.000 0.546 52 G N -0.851 107.948 108.800 -0.001 0.000 2.293 52 G HA2 0.197 4.161 3.960 0.007 0.000 0.282 52 G HA3 0.197 4.161 3.960 0.007 0.000 0.282 52 G C -1.369 173.546 174.900 0.024 0.000 1.299 52 G CA -1.133 44.026 45.100 0.099 0.000 1.018 52 G HN 0.119 nan 8.290 nan 0.000 0.478 53 F N 0.697 120.646 119.950 -0.003 0.000 2.458 53 F HA 0.805 5.338 4.527 0.010 0.000 0.330 53 F C 0.924 176.723 175.800 -0.001 0.000 1.082 53 F CA -0.570 57.430 58.000 -0.002 0.000 0.995 53 F CB 1.874 40.875 39.000 0.001 0.000 1.170 53 F HN 0.609 nan 8.300 nan 0.000 0.478 54 I N -0.546 120.106 120.570 0.137 0.000 2.689 54 I HA 0.644 4.818 4.170 0.007 0.000 0.299 54 I C -1.294 174.879 176.117 0.093 0.000 1.059 54 I CA -1.202 60.151 61.300 0.088 0.000 1.055 54 I CB 2.154 40.170 38.000 0.027 0.000 1.243 54 I HN 0.342 nan 8.210 nan 0.000 0.425 55 K N 4.430 124.873 120.400 0.072 0.000 2.227 55 K HA 0.601 4.925 4.320 0.007 0.000 0.280 55 K C -0.421 176.197 176.600 0.029 0.000 1.041 55 K CA -0.445 55.880 56.287 0.064 0.000 0.905 55 K CB 1.660 34.197 32.500 0.061 0.000 1.068 55 K HN 0.588 nan 8.250 nan 0.000 0.470 56 V N -0.193 119.738 119.914 0.028 0.000 3.155 56 V HA 0.607 4.731 4.120 0.007 0.000 0.313 56 V C -0.467 175.595 176.094 -0.053 0.000 1.162 56 V CA -1.297 60.995 62.300 -0.014 0.000 1.048 56 V CB 1.868 33.694 31.823 0.006 0.000 1.092 56 V HN 0.626 nan 8.190 nan 0.000 0.447 57 R N 0.879 121.276 120.500 -0.173 0.000 2.540 57 R HA 0.547 4.891 4.340 0.007 0.000 0.287 57 R C -0.745 175.493 176.300 -0.103 0.000 0.980 57 R CA -0.533 55.383 56.100 -0.308 0.000 0.966 57 R CB 1.583 31.316 30.300 -0.945 0.000 1.106 57 R HN 0.877 nan 8.270 nan 0.000 0.480 58 Q N 2.801 122.576 119.800 -0.041 0.000 2.341 58 Q HA 0.256 4.600 4.340 0.007 0.000 0.268 58 Q C -1.649 174.321 176.000 -0.051 0.000 1.013 58 Q CA -0.540 55.273 55.803 0.016 0.000 0.798 58 Q CB 0.998 29.773 28.738 0.061 0.000 1.253 58 Q HN 0.542 nan 8.270 nan 0.000 0.457 59 Y N 2.062 122.432 120.300 0.116 0.000 2.341 59 Y HA 0.350 4.905 4.550 0.008 0.000 0.337 59 Y C -0.048 175.899 175.900 0.079 0.000 1.014 59 Y CA -0.591 57.576 58.100 0.112 0.000 1.111 59 Y CB 1.506 40.011 38.460 0.076 0.000 1.194 59 Y HN 0.559 nan 8.280 nan 0.000 0.462 60 D N 1.841 122.370 120.400 0.215 0.000 2.326 60 D HA 0.196 4.840 4.640 0.007 0.000 0.248 60 D C -0.462 175.909 176.300 0.119 0.000 1.001 60 D CA -0.501 53.581 54.000 0.136 0.000 0.961 60 D CB 1.374 42.230 40.800 0.093 0.000 1.183 60 D HN 0.582 nan 8.370 nan 0.000 0.502 61 Q N -0.124 119.725 119.800 0.083 0.000 2.451 61 Q HA -0.166 4.178 4.340 0.007 0.000 0.305 61 Q C -0.549 175.483 176.000 0.053 0.000 1.345 61 Q CA 0.385 56.225 55.803 0.061 0.000 0.854 61 Q CB -0.870 27.900 28.738 0.054 0.000 1.162 61 Q HN 0.335 nan 8.270 nan 0.000 0.440 62 I N 0.927 121.527 120.570 0.050 0.000 2.304 62 I HA 0.282 4.456 4.170 0.007 0.000 0.291 62 I C -1.924 174.191 176.117 -0.003 0.000 1.018 62 I CA -2.516 58.792 61.300 0.012 0.000 1.260 62 I CB 0.580 38.576 38.000 -0.006 0.000 1.390 62 I HN -0.095 nan 8.210 nan 0.000 0.475 63 P HA 0.326 nan 4.420 nan 0.000 0.268 63 P C -0.451 176.830 177.300 -0.031 0.000 1.204 63 P CA 0.069 63.160 63.100 -0.014 0.000 0.768 63 P CB 0.918 32.607 31.700 -0.018 0.000 0.842 64 I N 1.270 121.834 120.570 -0.010 0.000 2.644 64 I HA 0.266 4.440 4.170 0.007 0.000 0.291 64 I C -0.994 175.135 176.117 0.019 0.000 1.180 64 I CA -0.682 60.610 61.300 -0.013 0.000 1.040 64 I CB 1.960 39.960 38.000 -0.001 0.000 1.255 64 I HN 0.174 nan 8.210 nan 0.000 0.422 65 E N 7.782 127.991 120.200 0.016 0.000 2.109 65 E HA 0.486 4.840 4.350 0.007 0.000 0.278 65 E C -1.098 175.542 176.600 0.068 0.000 0.954 65 E CA -0.461 55.964 56.400 0.041 0.000 0.779 65 E CB 1.682 31.393 29.700 0.019 0.000 1.093 65 E HN 0.441 nan 8.360 nan 0.000 0.401 66 I N 2.960 123.592 120.570 0.104 0.000 2.390 66 I HA 0.124 4.297 4.170 0.007 0.000 0.283 66 I C 0.038 176.255 176.117 0.166 0.000 1.016 66 I CA -0.712 60.654 61.300 0.110 0.000 1.151 66 I CB 1.419 39.468 38.000 0.082 0.000 1.293 66 I HN 0.717 nan 8.210 nan 0.000 0.458 67 C N 5.774 125.157 119.300 0.138 0.000 4.167 67 C HA -0.184 4.280 4.460 0.007 0.000 0.302 67 C C 1.613 176.709 174.990 0.177 0.000 1.384 67 C CA 0.717 59.834 59.018 0.163 0.000 2.041 67 C CB -2.230 25.619 27.740 0.183 0.000 1.303 67 C HN 1.318 nan 8.230 nan 0.000 0.718 68 G N -0.231 108.613 108.800 0.073 0.000 2.205 68 G HA2 -0.233 3.731 3.960 0.007 0.000 0.261 68 G HA3 -0.233 3.731 3.960 0.007 0.000 0.261 68 G C -0.073 174.752 174.900 -0.124 0.000 0.980 68 G CA 0.632 45.703 45.100 -0.047 0.000 0.632 68 G HN 1.051 nan 8.290 nan 0.000 0.533 69 H N 0.677 119.755 119.070 0.012 0.000 2.517 69 H HA 0.444 5.004 4.556 0.007 0.000 0.317 69 H C -0.018 175.317 175.328 0.011 0.000 1.080 69 H CA -0.279 55.776 56.048 0.012 0.000 1.301 69 H CB 1.188 30.959 29.762 0.015 0.000 1.425 69 H HN 0.104 nan 8.280 nan 0.000 0.471 70 K N 2.520 122.982 120.400 0.103 0.000 2.248 70 K HA 0.356 4.680 4.320 0.007 0.000 0.281 70 K C -0.614 176.025 176.600 0.065 0.000 1.054 70 K CA -0.250 56.075 56.287 0.063 0.000 0.903 70 K CB 1.344 33.861 32.500 0.028 0.000 1.077 70 K HN 0.249 nan 8.250 nan 0.000 0.474 71 V N 4.090 124.037 119.914 0.054 0.000 3.202 71 V HA 0.604 4.728 4.120 0.007 0.000 0.306 71 V C -1.709 174.406 176.094 0.034 0.000 1.283 71 V CA -0.963 61.364 62.300 0.045 0.000 1.065 71 V CB 2.063 33.915 31.823 0.049 0.000 1.079 71 V HN 0.745 nan 8.190 nan 0.000 0.448 72 I N 1.220 121.810 120.570 0.033 0.000 2.619 72 I HA 0.884 5.058 4.170 0.007 0.000 0.292 72 I C -0.238 175.902 176.117 0.039 0.000 1.100 72 I CA 0.359 61.678 61.300 0.031 0.000 1.043 72 I CB 1.803 39.819 38.000 0.027 0.000 1.239 72 I HN 0.964 nan 8.210 nan 0.000 0.420 73 G N 3.622 112.449 108.800 0.046 0.000 2.561 73 G HA2 0.336 4.300 3.960 0.007 0.000 0.310 73 G HA3 0.336 4.300 3.960 0.007 0.000 0.310 73 G C -1.439 173.505 174.900 0.073 0.000 1.292 73 G CA -0.473 44.660 45.100 0.056 0.000 0.811 73 G HN 0.422 nan 8.290 nan 0.000 0.482 74 T N 0.457 115.059 114.554 0.081 0.000 2.794 74 T HA 0.525 4.878 4.350 0.007 0.000 0.296 74 T C -0.303 174.471 174.700 0.124 0.000 0.949 74 T CA 0.015 62.177 62.100 0.104 0.000 1.101 74 T CB 1.218 70.139 68.868 0.087 0.000 0.905 74 T HN 0.466 nan 8.240 nan 0.000 0.516 75 V N 5.332 125.344 119.914 0.163 0.000 2.588 75 V HA 0.463 4.587 4.120 0.007 0.000 0.304 75 V C -0.192 176.041 176.094 0.232 0.000 1.042 75 V CA -0.900 61.516 62.300 0.193 0.000 0.877 75 V CB 1.692 33.604 31.823 0.147 0.000 0.996 75 V HN 0.719 nan 8.190 nan 0.000 0.425 76 L N 4.689 126.033 121.223 0.202 0.000 2.343 76 L HA 0.744 5.088 4.340 0.007 0.000 0.275 76 L C -0.694 176.285 176.870 0.182 0.000 1.056 76 L CA -0.872 54.068 54.840 0.165 0.000 0.804 76 L CB 1.843 43.957 42.059 0.092 0.000 1.203 76 L HN 0.325 nan 8.230 nan 0.000 0.440 77 V N 1.173 121.166 119.914 0.132 0.000 2.483 77 V HA 0.905 5.029 4.120 0.007 0.000 0.297 77 V C 0.197 176.298 176.094 0.011 0.000 1.027 77 V CA -0.298 62.058 62.300 0.093 0.000 0.855 77 V CB 1.330 33.203 31.823 0.084 0.000 0.995 77 V HN 0.985 nan 8.190 nan 0.000 0.424 78 G N 4.684 113.493 108.800 0.016 0.000 2.495 78 G HA2 0.560 4.524 3.960 0.007 0.000 0.294 78 G HA3 0.560 4.524 3.960 0.007 0.000 0.294 78 G C -3.152 171.746 174.900 -0.004 0.000 1.397 78 G CA -0.731 44.363 45.100 -0.010 0.000 0.790 78 G HN 0.379 nan 8.290 nan 0.000 0.486 79 P HA 0.156 nan 4.420 nan 0.000 0.226 79 P C 0.311 177.603 177.300 -0.012 0.000 1.783 79 P CA 0.274 63.371 63.100 -0.006 0.000 0.980 79 P CB -0.158 31.541 31.700 -0.002 0.000 1.967 80 T N 2.075 116.618 114.554 -0.020 0.000 2.910 80 T HA 0.248 4.602 4.350 0.007 0.000 0.293 80 T C -1.266 173.416 174.700 -0.031 0.000 1.015 80 T CA -1.870 60.209 62.100 -0.036 0.000 1.094 80 T CB 0.691 69.523 68.868 -0.060 0.000 0.968 80 T HN 0.082 nan 8.240 nan 0.000 0.521 81 P HA 0.279 nan 4.420 nan 0.000 0.240 81 P C -0.405 176.870 177.300 -0.041 0.000 1.190 81 P CA 0.084 63.166 63.100 -0.031 0.000 0.781 81 P CB 0.252 31.935 31.700 -0.028 0.000 0.931 82 A N 0.121 122.903 122.820 -0.063 0.000 2.427 82 A HA 0.499 4.822 4.320 0.007 0.000 0.298 82 A C -0.573 176.923 177.584 -0.147 0.000 1.036 82 A CA -0.700 51.285 52.037 -0.085 0.000 0.701 82 A CB 0.832 19.783 19.000 -0.081 0.000 1.250 82 A HN -0.144 nan 8.150 nan 0.000 0.412 83 N N 1.171 119.759 118.700 -0.187 0.000 2.497 83 N HA 0.378 5.122 4.740 0.007 0.000 0.268 83 N C -0.836 174.419 175.510 -0.426 0.000 1.171 83 N CA 0.562 53.359 53.050 -0.422 0.000 0.948 83 N CB 0.739 38.959 38.487 -0.445 0.000 1.069 83 N HN 0.562 nan 8.380 nan 0.000 0.460 84 I N 2.855 123.106 120.570 -0.532 0.000 2.466 84 I HA 0.276 4.450 4.170 0.007 0.000 0.289 84 I C -0.336 175.587 176.117 -0.323 0.000 1.026 84 I CA -0.712 60.383 61.300 -0.341 0.000 1.078 84 I CB 1.833 39.705 38.000 -0.214 0.000 1.249 84 I HN 0.169 nan 8.210 nan 0.000 0.429 85 I N 5.418 125.872 120.570 -0.192 0.000 2.301 85 I HA 0.331 4.505 4.170 0.007 0.000 0.292 85 I C 0.951 177.034 176.117 -0.056 0.000 1.046 85 I CA 0.139 61.391 61.300 -0.080 0.000 1.282 85 I CB 0.498 38.485 38.000 -0.022 0.000 1.409 85 I HN 0.634 nan 8.210 nan 0.000 0.484 86 G N 5.926 114.705 108.800 -0.035 0.000 2.543 86 G HA2 0.322 4.286 3.960 0.007 0.000 0.290 86 G HA3 0.322 4.286 3.960 0.007 0.000 0.290 86 G C 0.902 175.794 174.900 -0.014 0.000 1.310 86 G CA -0.510 44.574 45.100 -0.028 0.000 1.025 86 G HN 0.584 nan 8.290 nan 0.000 0.502 87 R N 0.151 120.643 120.500 -0.013 0.000 2.152 87 R HA -0.115 4.229 4.340 0.007 0.000 0.232 87 R C 2.330 178.630 176.300 0.001 0.000 1.117 87 R CA 1.262 57.358 56.100 -0.008 0.000 0.981 87 R CB -0.157 30.138 30.300 -0.008 0.000 0.870 87 R HN 0.705 nan 8.270 nan 0.000 0.451 88 N N 1.081 119.786 118.700 0.008 0.000 2.364 88 N HA -0.185 4.559 4.740 0.007 0.000 0.183 88 N C 1.441 176.964 175.510 0.022 0.000 1.022 88 N CA 1.372 54.433 53.050 0.017 0.000 0.883 88 N CB -0.068 38.435 38.487 0.027 0.000 0.965 88 N HN 0.306 nan 8.380 nan 0.000 0.438 89 L N -0.640 120.595 121.223 0.021 0.000 2.577 89 L HA 0.274 4.618 4.340 0.007 0.000 0.225 89 L C 2.482 179.354 176.870 0.005 0.000 1.053 89 L CA 0.004 54.858 54.840 0.024 0.000 0.866 89 L CB -0.086 42.001 42.059 0.046 0.000 1.132 89 L HN -0.050 nan 8.230 nan 0.000 0.486 90 M N -0.598 118.998 119.600 -0.006 0.000 2.279 90 M HA -0.178 4.306 4.480 0.007 0.000 0.264 90 M C 2.120 178.404 176.300 -0.026 0.000 1.062 90 M CA 1.540 56.825 55.300 -0.023 0.000 1.099 90 M CB -0.537 32.049 32.600 -0.023 0.000 1.394 90 M HN 0.154 nan 8.290 nan 0.000 0.426 91 T N -0.103 114.443 114.554 -0.013 0.000 2.867 91 T HA -0.145 4.208 4.350 0.007 0.000 0.268 91 T C 1.655 176.349 174.700 -0.010 0.000 1.057 91 T CA 1.257 63.351 62.100 -0.010 0.000 1.136 91 T CB 0.012 68.879 68.868 -0.001 0.000 0.874 91 T HN 0.292 nan 8.240 nan 0.000 0.466 92 Q N 0.607 120.403 119.800 -0.007 0.000 2.311 92 Q HA 0.191 4.535 4.340 0.007 0.000 0.203 92 Q C 1.898 177.890 176.000 -0.014 0.000 0.954 92 Q CA 0.582 56.385 55.803 -0.000 0.000 0.885 92 Q CB -0.206 28.540 28.738 0.014 0.000 0.963 92 Q HN 0.759 nan 8.270 nan 0.000 0.471 93 I N -5.316 115.221 120.570 -0.056 0.000 3.928 93 I HA 0.440 4.614 4.170 0.007 0.000 0.335 93 I C 0.849 176.892 176.117 -0.124 0.000 1.325 93 I CA 0.434 61.651 61.300 -0.138 0.000 1.107 93 I CB 0.042 37.866 38.000 -0.294 0.000 1.014 93 I HN 0.112 nan 8.210 nan 0.000 0.400 94 G N 1.479 110.242 108.800 -0.060 0.000 2.143 94 G HA2 -0.325 3.639 3.960 0.007 0.000 0.248 94 G HA3 -0.325 3.639 3.960 0.007 0.000 0.248 94 G C 0.336 175.209 174.900 -0.045 0.000 0.991 94 G CA 0.113 45.189 45.100 -0.040 0.000 0.689 94 G HN 0.621 nan 8.290 nan 0.000 0.522 95 C N 2.337 121.603 119.300 -0.057 0.000 2.648 95 C HA 0.701 5.165 4.460 0.007 0.000 0.415 95 C C 1.265 176.241 174.990 -0.023 0.000 1.366 95 C CA 0.894 59.885 59.018 -0.045 0.000 1.756 95 C CB -0.760 26.948 27.740 -0.053 0.000 2.549 95 C HN 1.097 nan 8.230 nan 0.000 0.597 96 T N 4.960 119.505 114.554 -0.014 0.000 2.887 96 T HA 0.601 4.955 4.350 0.007 0.000 0.292 96 T C -0.751 173.956 174.700 0.011 0.000 1.087 96 T CA -0.867 61.232 62.100 -0.002 0.000 1.009 96 T CB 1.003 69.868 68.868 -0.004 0.000 1.203 96 T HN 0.637 nan 8.240 nan 0.000 0.518 97 L N 1.707 122.947 121.223 0.028 0.000 2.325 97 L HA 0.586 4.930 4.340 0.007 0.000 0.279 97 L C -0.031 176.884 176.870 0.077 0.000 1.054 97 L CA -0.902 53.976 54.840 0.063 0.000 0.804 97 L CB 1.134 43.249 42.059 0.093 0.000 1.200 97 L HN 0.729 nan 8.230 nan 0.000 0.436 98 N N 3.406 122.174 118.700 0.113 0.000 2.287 98 N HA 0.650 5.394 4.740 0.007 0.000 0.289 98 N C -1.299 174.335 175.510 0.207 0.000 1.066 98 N CA -0.335 52.760 53.050 0.076 0.000 0.841 98 N CB 3.013 41.516 38.487 0.027 0.000 1.599 98 N HN 0.461 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 4.531 4.527 0.007 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574