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 1hwr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.322 177.300 0.037 0.000 1.155 1 P CA 0.000 63.128 63.100 0.047 0.000 0.800 1 P CB 0.000 31.731 31.700 0.051 0.000 0.726 2 Q N 0.742 120.565 119.800 0.038 0.000 2.325 2 Q HA 0.326 nan 4.340 nan 0.000 0.270 2 Q C -0.819 175.208 176.000 0.045 0.000 1.020 2 Q CA -0.161 55.665 55.803 0.039 0.000 0.785 2 Q CB 1.203 29.966 28.738 0.041 0.000 1.259 2 Q HN 0.041 8.335 8.270 0.039 0.000 0.452 3 V N 5.354 125.293 119.914 0.041 0.000 2.394 3 V HA 0.152 nan 4.120 nan 0.000 0.282 3 V C -0.364 175.761 176.094 0.052 0.000 1.031 3 V CA -0.703 61.624 62.300 0.045 0.000 0.881 3 V CB 0.297 32.138 31.823 0.030 0.000 0.982 3 V HN 0.212 8.423 8.190 0.035 0.000 0.451 4 T N 5.628 120.233 114.554 0.084 0.000 2.922 4 T HA 0.330 nan 4.350 nan 0.000 0.285 4 T C 0.294 175.041 174.700 0.078 0.000 1.005 4 T CA -1.015 61.160 62.100 0.125 0.000 1.061 4 T CB 1.509 70.511 68.868 0.223 0.000 1.007 4 T HN 0.172 8.467 8.240 0.092 0.000 0.502 5 L N 3.088 124.278 121.223 -0.055 0.000 3.017 5 L HA 0.295 nan 4.340 nan 0.000 0.255 5 L C -0.295 176.373 176.870 -0.338 0.000 1.247 5 L CA 0.128 54.862 54.840 -0.176 0.000 1.038 5 L CB 0.028 41.964 42.059 -0.206 0.000 1.380 5 L HN 0.452 8.624 8.230 -0.097 0.000 0.548 6 W N -0.118 121.177 121.300 -0.008 0.000 2.402 6 W HA -0.175 nan 4.660 nan 0.000 0.286 6 W C 0.553 177.066 176.519 -0.008 0.000 1.221 6 W CA 0.941 58.281 57.345 -0.008 0.000 1.257 6 W CB 0.203 29.660 29.460 -0.005 0.000 1.120 6 W HN 0.095 8.293 8.180 0.168 0.083 0.551 7 Q N -0.584 119.319 119.800 0.171 0.000 2.351 7 Q HA 0.214 nan 4.340 nan 0.000 0.273 7 Q C -1.250 174.770 176.000 0.033 0.000 1.077 7 Q CA -2.026 53.835 55.803 0.096 0.000 0.843 7 Q CB 1.521 30.326 28.738 0.112 0.000 1.367 7 Q HN -0.636 7.722 8.270 0.179 0.020 0.449 8 R N 1.018 121.528 120.500 0.017 0.000 2.570 8 R HA 0.086 nan 4.340 nan 0.000 0.277 8 R C -1.217 175.085 176.300 0.004 0.000 1.039 8 R CA -1.277 54.822 56.100 -0.002 0.000 1.065 8 R CB -0.461 29.836 30.300 -0.005 0.000 0.964 8 R HN 0.368 8.652 8.270 0.023 0.000 0.428 9 P HA 0.129 nan 4.420 nan 0.000 0.238 9 P C -1.924 175.378 177.300 0.004 0.000 1.794 9 P CA -0.469 62.633 63.100 0.003 0.000 1.088 9 P CB -0.942 30.756 31.700 -0.004 0.000 1.923 10 L N 2.954 124.182 121.223 0.008 0.000 2.326 10 L HA 0.592 nan 4.340 nan 0.000 0.278 10 L C -0.786 176.092 176.870 0.012 0.000 1.092 10 L CA -0.307 54.537 54.840 0.007 0.000 0.810 10 L CB 0.854 42.917 42.059 0.006 0.000 1.153 10 L HN -0.217 7.978 8.230 0.012 0.042 0.439 11 V N 4.054 123.974 119.914 0.011 0.000 3.114 11 V HA 0.368 nan 4.120 nan 0.000 0.308 11 V C -1.508 174.592 176.094 0.010 0.000 1.168 11 V CA -1.705 60.604 62.300 0.016 0.000 1.015 11 V CB 5.437 37.276 31.823 0.027 0.000 1.050 11 V HN 0.469 8.663 8.190 0.007 0.000 0.433 12 T N 6.167 120.727 114.554 0.009 0.000 2.806 12 T HA 0.662 nan 4.350 nan 0.000 0.290 12 T C -1.105 173.596 174.700 0.002 0.000 0.966 12 T CA 0.243 62.344 62.100 0.001 0.000 1.060 12 T CB -0.185 68.680 68.868 -0.004 0.000 0.927 12 T HN 0.353 8.600 8.240 0.012 0.000 0.485 13 I N -0.164 120.404 120.570 -0.003 0.000 2.562 13 I HA 1.010 nan 4.170 nan 0.000 0.301 13 I C -2.326 173.784 176.117 -0.012 0.000 1.003 13 I CA -2.468 58.830 61.300 -0.004 0.000 1.127 13 I CB 2.598 40.595 38.000 -0.004 0.000 1.304 13 I HN 0.921 9.007 8.210 -0.007 0.120 0.446 14 K N 5.058 125.450 120.400 -0.013 0.000 2.265 14 K HA 0.707 nan 4.320 nan 0.000 0.267 14 K C -2.333 174.255 176.600 -0.020 0.000 0.994 14 K CA -1.083 55.193 56.287 -0.018 0.000 0.860 14 K CB 2.642 35.132 32.500 -0.018 0.000 1.099 14 K HN 0.750 8.888 8.250 -0.008 0.108 0.448 15 I N 6.964 127.516 120.570 -0.029 0.000 2.534 15 I HA 0.243 nan 4.170 nan 0.000 0.286 15 I C -0.648 175.438 176.117 -0.051 0.000 1.094 15 I CA -1.370 59.906 61.300 -0.040 0.000 1.055 15 I CB 2.223 40.194 38.000 -0.048 0.000 1.225 15 I HN 0.897 8.983 8.210 -0.030 0.106 0.435 16 G N 9.877 118.647 108.800 -0.050 0.000 2.323 16 G HA2 -0.401 nan 3.960 nan 0.000 0.292 16 G HA3 -0.401 nan 3.960 nan 0.000 0.292 16 G C 0.244 175.122 174.900 -0.037 0.000 1.040 16 G CA 0.975 46.045 45.100 -0.050 0.000 0.942 16 G HN 0.967 9.231 8.290 -0.043 0.000 0.506 17 G N -3.931 104.852 108.800 -0.028 0.000 2.180 17 G HA2 -0.503 nan 3.960 nan 0.000 0.263 17 G HA3 -0.503 nan 3.960 nan 0.000 0.263 17 G C -0.317 174.569 174.900 -0.023 0.000 0.989 17 G CA 0.061 45.148 45.100 -0.022 0.000 0.692 17 G HN 0.285 8.559 8.290 -0.026 0.000 0.526 18 Q N -1.424 118.359 119.800 -0.029 0.000 2.348 18 Q HA 0.271 nan 4.340 nan 0.000 0.271 18 Q C -1.822 174.162 176.000 -0.027 0.000 1.067 18 Q CA -1.956 53.830 55.803 -0.028 0.000 0.839 18 Q CB 3.163 31.879 28.738 -0.036 0.000 1.354 18 Q HN -0.331 7.732 8.270 -0.034 0.187 0.447 19 L N 1.903 123.112 121.223 -0.023 0.000 2.313 19 L HA 0.597 nan 4.340 nan 0.000 0.283 19 L C -1.137 175.720 176.870 -0.020 0.000 1.013 19 L CA -0.571 54.258 54.840 -0.020 0.000 0.816 19 L CB 1.071 43.120 42.059 -0.016 0.000 1.236 19 L HN 0.121 8.338 8.230 -0.022 0.000 0.419 20 K N 4.195 124.583 120.400 -0.020 0.000 2.395 20 K HA 0.461 nan 4.320 nan 0.000 0.245 20 K C -2.168 174.424 176.600 -0.014 0.000 1.017 20 K CA -1.787 54.488 56.287 -0.019 0.000 0.852 20 K CB 4.012 36.497 32.500 -0.024 0.000 1.311 20 K HN 0.771 9.010 8.250 -0.019 0.000 0.452 21 E N -0.201 119.991 120.200 -0.013 0.000 2.183 21 E HA 0.684 nan 4.350 nan 0.000 0.271 21 E C -1.855 174.739 176.600 -0.010 0.000 0.919 21 E CA -1.589 54.806 56.400 -0.009 0.000 0.781 21 E CB 2.282 31.978 29.700 -0.007 0.000 1.140 21 E HN 0.174 8.524 8.360 -0.015 0.000 0.402 22 A N 4.126 126.942 122.820 -0.007 0.000 2.569 22 A HA 0.682 nan 4.320 nan 0.000 0.290 22 A C -2.796 174.784 177.584 -0.006 0.000 1.136 22 A CA -1.635 50.396 52.037 -0.009 0.000 0.710 22 A CB 3.896 22.891 19.000 -0.009 0.000 1.303 22 A HN 0.944 9.092 8.150 -0.002 0.000 0.413 23 L N -0.785 120.432 121.223 -0.010 0.000 2.313 23 L HA 0.752 nan 4.340 nan 0.000 0.283 23 L C -1.612 175.251 176.870 -0.011 0.000 1.013 23 L CA -1.790 53.043 54.840 -0.012 0.000 0.816 23 L CB 3.102 45.150 42.059 -0.018 0.000 1.236 23 L HN -0.097 8.021 8.230 -0.013 0.104 0.419 24 L N 5.895 127.112 121.223 -0.009 0.000 2.369 24 L HA 0.207 nan 4.340 nan 0.000 0.279 24 L C -0.921 175.938 176.870 -0.019 0.000 1.108 24 L CA 0.153 54.987 54.840 -0.010 0.000 0.852 24 L CB -0.503 41.552 42.059 -0.006 0.000 1.169 24 L HN 0.678 8.904 8.230 -0.007 0.000 0.452 25 D N 4.411 124.799 120.400 -0.020 0.000 2.505 25 D HA 0.278 nan 4.640 nan 0.000 0.250 25 D C 0.562 176.847 176.300 -0.026 0.000 1.164 25 D CA -0.814 53.170 54.000 -0.027 0.000 0.870 25 D CB 2.757 43.541 40.800 -0.027 0.000 1.160 25 D HN 0.368 8.728 8.370 -0.017 0.000 0.549 26 T N 0.889 115.426 114.554 -0.029 0.000 3.055 26 T HA 0.070 nan 4.350 nan 0.000 0.265 26 T C 0.743 175.427 174.700 -0.027 0.000 1.111 26 T CA 1.230 63.314 62.100 -0.025 0.000 1.118 26 T CB -0.154 68.699 68.868 -0.025 0.000 0.909 26 T HN 0.471 8.691 8.240 -0.034 0.000 0.501 27 G N 0.978 109.757 108.800 -0.034 0.000 3.141 27 G HA2 0.099 nan 3.960 nan 0.000 0.218 27 G HA3 0.099 nan 3.960 nan 0.000 0.218 27 G C -1.747 173.133 174.900 -0.034 0.000 1.170 27 G CA -0.459 44.620 45.100 -0.035 0.000 0.769 27 G HN -0.451 7.959 8.290 -0.038 -0.143 0.546 28 A N -0.006 122.796 122.820 -0.030 0.000 2.304 28 A HA 0.344 nan 4.320 nan 0.000 0.323 28 A C -0.826 176.746 177.584 -0.021 0.000 1.195 28 A CA -1.421 50.598 52.037 -0.030 0.000 0.826 28 A CB 1.689 20.670 19.000 -0.031 0.000 1.184 28 A HN -0.876 7.191 8.150 -0.027 0.066 0.496 29 D N 3.061 123.450 120.400 -0.018 0.000 2.249 29 D HA -0.104 nan 4.640 nan 0.000 0.205 29 D C -0.877 175.420 176.300 -0.004 0.000 0.962 29 D CA 2.239 56.234 54.000 -0.009 0.000 0.860 29 D CB 0.510 41.307 40.800 -0.004 0.000 0.955 29 D HN 0.465 8.820 8.370 -0.024 0.000 0.505 30 D N -2.643 117.753 120.400 -0.006 0.000 2.414 30 D HA 0.312 nan 4.640 nan 0.000 0.241 30 D C -0.999 175.300 176.300 -0.002 0.000 1.008 30 D CA -0.691 53.309 54.000 0.001 0.000 1.001 30 D CB 2.950 43.754 40.800 0.006 0.000 1.277 30 D HN -0.703 7.634 8.370 -0.014 0.025 0.538 31 T N 2.029 116.586 114.554 0.005 0.000 2.744 31 T HA 0.206 nan 4.350 nan 0.000 0.291 31 T C -1.778 172.923 174.700 0.002 0.000 0.957 31 T CA 0.305 62.406 62.100 0.001 0.000 1.002 31 T CB 0.607 69.478 68.868 0.005 0.000 0.919 31 T HN 0.463 8.711 8.240 0.013 0.000 0.468 32 V N 8.039 127.948 119.914 -0.009 0.000 2.604 32 V HA 0.995 nan 4.120 nan 0.000 0.305 32 V C -2.505 173.576 176.094 -0.022 0.000 1.043 32 V CA -2.122 60.170 62.300 -0.013 0.000 0.888 32 V CB 2.838 34.649 31.823 -0.019 0.000 0.995 32 V HN -0.011 8.171 8.190 -0.014 0.000 0.429 33 L N 6.601 127.807 121.223 -0.028 0.000 2.370 33 L HA 0.734 nan 4.340 nan 0.000 0.266 33 L C -0.941 175.902 176.870 -0.045 0.000 1.002 33 L CA -1.643 53.174 54.840 -0.039 0.000 0.818 33 L CB 3.844 45.871 42.059 -0.052 0.000 1.325 33 L HN 1.021 9.131 8.230 -0.024 0.106 0.418 34 E N 2.297 122.472 120.200 -0.043 0.000 2.468 34 E HA -0.276 nan 4.350 nan 0.000 0.263 34 E C -0.904 175.662 176.600 -0.056 0.000 1.192 34 E CA 0.694 57.067 56.400 -0.044 0.000 1.016 34 E CB 0.721 30.399 29.700 -0.038 0.000 0.980 34 E HN 0.228 8.979 8.360 -0.040 -0.415 0.467 35 E N -0.942 119.226 120.200 -0.054 0.000 2.415 35 E HA -0.131 nan 4.350 nan 0.000 0.263 35 E C -0.557 176.003 176.600 -0.067 0.000 0.995 35 E CA 1.063 57.424 56.400 -0.065 0.000 0.915 35 E CB 0.174 29.842 29.700 -0.053 0.000 0.951 35 E HN 0.215 8.548 8.360 -0.045 0.000 0.449 36 M N -1.106 118.440 119.600 -0.089 0.000 2.773 36 M HA 0.302 nan 4.480 nan 0.000 0.270 36 M C -1.384 174.852 176.300 -0.106 0.000 1.238 36 M CA -1.301 53.946 55.300 -0.088 0.000 0.832 36 M CB 3.492 36.036 32.600 -0.093 0.000 1.672 36 M HN -0.419 7.805 8.290 -0.109 0.000 0.480 37 S N 0.772 116.421 115.700 -0.084 0.000 2.448 37 S HA 0.076 nan 4.470 nan 0.000 0.279 37 S C -0.875 173.655 174.600 -0.118 0.000 1.195 37 S CA -0.254 57.904 58.200 -0.071 0.000 1.051 37 S CB 0.056 63.233 63.200 -0.039 0.000 0.948 37 S HN 0.125 8.393 8.310 -0.071 0.000 0.493 38 L N 7.843 128.971 121.223 -0.158 0.000 2.362 38 L HA 0.420 nan 4.340 nan 0.000 0.271 38 L C -1.982 174.877 176.870 -0.019 0.000 1.002 38 L CA -3.589 51.122 54.840 -0.215 0.000 0.818 38 L CB 1.946 43.602 42.059 -0.672 0.000 1.298 38 L HN -0.086 8.077 8.230 -0.113 0.000 0.420 39 P HA -0.117 nan 4.420 nan 0.000 0.227 39 P C 0.023 177.483 177.300 0.267 0.000 1.036 39 P CA 0.022 63.190 63.100 0.114 0.000 1.080 39 P CB -0.422 31.323 31.700 0.075 0.000 1.046 40 G N 3.286 112.278 108.800 0.320 0.000 3.008 40 G HA2 -0.063 nan 3.960 nan 0.000 0.272 40 G HA3 -0.063 nan 3.960 nan 0.000 0.272 40 G C -1.270 173.863 174.900 0.389 0.000 0.764 40 G CA -0.516 44.924 45.100 0.566 0.000 2.029 40 G HN 0.264 8.692 8.290 0.230 0.000 0.587 41 R N 6.951 127.659 120.500 0.347 0.000 2.346 41 R HA 0.359 nan 4.340 nan 0.000 0.309 41 R C -1.606 174.732 176.300 0.065 0.000 1.119 41 R CA -2.314 53.860 56.100 0.123 0.000 1.112 41 R CB -0.418 29.947 30.300 0.107 0.000 1.132 41 R HN -0.028 8.459 8.270 0.460 0.060 0.538 42 W N 1.182 122.331 121.300 -0.252 0.000 3.047 42 W HA 0.547 nan 4.660 nan 0.000 0.341 42 W C -2.092 174.245 176.519 -0.303 0.000 1.225 42 W CA -1.805 55.233 57.345 -0.510 0.000 1.150 42 W CB 1.720 30.462 29.460 -1.197 0.000 1.470 42 W HN -0.420 7.454 8.180 -0.510 0.000 0.578 43 K N -1.797 118.727 120.400 0.207 0.000 2.318 43 K HA 0.546 nan 4.320 nan 0.000 0.249 43 K C -2.417 174.454 176.600 0.452 0.000 0.942 43 K CA -3.256 53.120 56.287 0.148 0.000 0.808 43 K CB 0.431 32.940 32.500 0.015 0.000 1.189 43 K HN 0.343 8.690 8.250 0.162 0.000 0.428 44 P HA 0.133 nan 4.420 nan 0.000 0.269 44 P C -1.482 175.915 177.300 0.161 0.000 1.209 44 P CA 0.140 63.432 63.100 0.320 0.000 0.776 44 P CB 0.439 32.272 31.700 0.221 0.000 0.876 45 K N 1.733 122.207 120.400 0.124 0.000 2.607 45 K HA 0.251 nan 4.320 nan 0.000 0.287 45 K C -2.383 174.273 176.600 0.094 0.000 0.996 45 K CA -0.641 55.702 56.287 0.092 0.000 0.876 45 K CB 3.485 36.033 32.500 0.081 0.000 1.496 45 K HN 0.509 8.832 8.250 0.122 0.000 0.415 46 M N 1.596 121.263 119.600 0.111 0.000 2.204 46 M HA 0.513 nan 4.480 nan 0.000 0.293 46 M C -1.306 175.110 176.300 0.194 0.000 0.994 46 M CA -0.788 54.607 55.300 0.158 0.000 0.925 46 M CB 2.741 35.460 32.600 0.198 0.000 1.577 46 M HN 0.232 8.586 8.290 0.106 0.000 0.439 47 I N 4.844 125.485 120.570 0.119 0.000 2.498 47 I HA 0.341 nan 4.170 nan 0.000 0.301 47 I C -1.855 174.154 176.117 -0.181 0.000 0.984 47 I CA -2.330 58.989 61.300 0.030 0.000 1.204 47 I CB 3.919 41.914 38.000 -0.008 0.000 1.362 47 I HN 0.616 8.885 8.210 0.098 0.000 0.471 48 G N 3.546 112.076 108.800 -0.451 0.000 2.437 48 G HA2 0.690 nan 3.960 nan 0.000 0.319 48 G HA3 0.690 nan 3.960 nan 0.000 0.319 48 G C -1.605 172.947 174.900 -0.581 0.000 1.158 48 G CA -1.068 43.317 45.100 -1.193 0.000 0.899 48 G HN 0.227 8.393 8.290 -0.208 0.000 0.502 49 G N -0.656 107.821 108.800 -0.538 0.000 2.731 49 G HA2 0.359 nan 3.960 nan 0.000 0.309 49 G HA3 0.359 nan 3.960 nan 0.000 0.309 49 G C -0.639 174.138 174.900 -0.206 0.000 1.273 49 G CA -0.647 44.289 45.100 -0.273 0.000 0.798 49 G HN -0.293 7.571 8.290 -0.711 0.000 0.509 50 I N 1.245 121.737 120.570 -0.130 0.000 2.533 50 I HA -0.178 nan 4.170 nan 0.000 0.284 50 I C 0.591 176.664 176.117 -0.073 0.000 1.109 50 I CA 1.789 63.037 61.300 -0.088 0.000 1.412 50 I CB -0.339 37.623 38.000 -0.063 0.000 1.396 50 I HN 0.329 8.468 8.210 -0.118 0.000 0.543 51 G N 6.820 115.591 108.800 -0.048 0.000 2.179 51 G HA2 -0.286 nan 3.960 nan 0.000 0.260 51 G HA3 -0.286 nan 3.960 nan 0.000 0.260 51 G C -1.070 173.825 174.900 -0.007 0.000 0.977 51 G CA -0.483 44.605 45.100 -0.020 0.000 0.641 51 G HN 0.742 9.006 8.290 -0.043 0.000 0.533 52 G N -1.818 106.958 108.800 -0.039 0.000 2.345 52 G HA2 0.002 nan 3.960 nan 0.000 0.285 52 G HA3 0.002 nan 3.960 nan 0.000 0.285 52 G C -3.056 171.791 174.900 -0.089 0.000 1.297 52 G CA -0.336 44.785 45.100 0.035 0.000 0.875 52 G HN -0.866 7.287 8.290 -0.103 0.076 0.506 53 F N -0.035 119.915 119.950 -0.001 0.000 2.458 53 F HA 0.824 nan 4.527 nan 0.000 0.330 53 F C 0.022 175.822 175.800 -0.001 0.000 1.082 53 F CA -1.590 56.410 58.000 -0.000 0.000 0.995 53 F CB 2.704 41.705 39.000 0.002 0.000 1.170 53 F HN -0.197 8.286 8.300 0.305 0.000 0.478 54 I N -1.923 118.691 120.570 0.073 0.000 2.957 54 I HA 0.606 nan 4.170 nan 0.000 0.310 54 I C -2.313 173.859 176.117 0.090 0.000 1.063 54 I CA -1.921 59.420 61.300 0.070 0.000 1.033 54 I CB 3.940 41.946 38.000 0.009 0.000 1.230 54 I HN 0.926 9.131 8.210 -0.009 0.000 0.447 55 K N 2.846 123.284 120.400 0.064 0.000 2.235 55 K HA 0.545 nan 4.320 nan 0.000 0.266 55 K C -1.691 174.921 176.600 0.020 0.000 0.980 55 K CA -1.203 55.121 56.287 0.061 0.000 0.849 55 K CB 1.462 33.999 32.500 0.061 0.000 1.098 55 K HN -0.184 8.093 8.250 0.046 0.000 0.445 56 V N 0.531 120.457 119.914 0.020 0.000 3.126 56 V HA 0.776 nan 4.120 nan 0.000 0.314 56 V C -2.171 173.883 176.094 -0.065 0.000 1.138 56 V CA -3.239 59.044 62.300 -0.029 0.000 1.034 56 V CB 4.304 36.124 31.823 -0.005 0.000 1.075 56 V HN 1.051 9.155 8.190 0.050 0.115 0.442 57 R N -1.151 119.237 120.500 -0.187 0.000 2.338 57 R HA 0.508 nan 4.340 nan 0.000 0.317 57 R C -1.707 174.520 176.300 -0.121 0.000 0.968 57 R CA -1.372 54.510 56.100 -0.364 0.000 0.849 57 R CB 1.942 31.608 30.300 -1.058 0.000 1.128 57 R HN 0.662 8.844 8.270 -0.147 0.000 0.448 58 Q N 5.182 124.961 119.800 -0.035 0.000 2.278 58 Q HA 0.447 nan 4.340 nan 0.000 0.257 58 Q C -1.533 174.421 176.000 -0.076 0.000 0.928 58 Q CA -0.927 54.895 55.803 0.031 0.000 0.932 58 Q CB 2.409 31.185 28.738 0.063 0.000 1.221 58 Q HN 0.820 9.030 8.270 0.089 0.114 0.434 59 Y N 5.835 126.189 120.300 0.091 0.000 2.364 59 Y HA 0.343 nan 4.550 nan 0.000 0.340 59 Y C -1.682 174.257 175.900 0.066 0.000 0.975 59 Y CA -1.665 56.496 58.100 0.101 0.000 1.089 59 Y CB 2.303 40.805 38.460 0.071 0.000 1.192 59 Y HN 0.740 9.249 8.280 0.381 0.000 0.454 60 D N 0.279 120.798 120.400 0.198 0.000 2.497 60 D HA 0.055 nan 4.640 nan 0.000 0.243 60 D C -0.820 175.550 176.300 0.116 0.000 1.039 60 D CA -1.746 52.333 54.000 0.132 0.000 1.052 60 D CB 2.259 43.110 40.800 0.085 0.000 1.344 60 D HN 0.170 8.652 8.370 0.186 0.000 0.553 61 Q N -3.906 115.943 119.800 0.081 0.000 2.468 61 Q HA -0.381 nan 4.340 nan 0.000 0.289 61 Q C -0.547 175.491 176.000 0.064 0.000 1.299 61 Q CA 0.704 56.546 55.803 0.064 0.000 0.838 61 Q CB -1.081 27.692 28.738 0.058 0.000 1.195 61 Q HN 0.360 8.603 8.270 0.072 0.071 0.456 62 I N -0.376 120.230 120.570 0.061 0.000 2.365 62 I HA 0.024 nan 4.170 nan 0.000 0.291 62 I C -0.827 175.303 176.117 0.022 0.000 1.004 62 I CA -2.336 58.986 61.300 0.036 0.000 1.311 62 I CB 0.247 38.260 38.000 0.020 0.000 1.401 62 I HN 0.035 8.179 8.210 0.065 0.106 0.491 63 L N 7.897 129.128 121.223 0.013 0.000 2.367 63 L HA 0.389 nan 4.340 nan 0.000 0.275 63 L C -1.864 175.009 176.870 0.004 0.000 1.129 63 L CA 0.299 55.147 54.840 0.012 0.000 0.839 63 L CB 0.741 42.806 42.059 0.010 0.000 1.133 63 L HN 0.312 8.548 8.230 0.010 0.000 0.453 64 I N 6.407 126.984 120.570 0.011 0.000 2.608 64 I HA 0.476 nan 4.170 nan 0.000 0.295 64 I C -1.865 174.263 176.117 0.018 0.000 1.049 64 I CA -1.086 60.219 61.300 0.007 0.000 1.063 64 I CB 3.334 41.339 38.000 0.008 0.000 1.248 64 I HN 1.026 9.141 8.210 0.018 0.106 0.424 65 E N 4.721 124.928 120.200 0.012 0.000 2.155 65 E HA 0.629 nan 4.350 nan 0.000 0.264 65 E C -1.161 175.452 176.600 0.021 0.000 0.886 65 E CA -0.966 55.443 56.400 0.015 0.000 0.752 65 E CB 2.076 31.772 29.700 -0.008 0.000 1.133 65 E HN 0.312 8.673 8.360 0.002 0.000 0.414 66 I N 4.845 125.453 120.570 0.063 0.000 2.537 66 I HA 0.350 nan 4.170 nan 0.000 0.276 66 I C -1.359 174.846 176.117 0.148 0.000 1.063 66 I CA -1.083 60.271 61.300 0.090 0.000 1.144 66 I CB 0.561 38.624 38.000 0.104 0.000 1.252 66 I HN 0.634 8.902 8.210 0.096 0.000 0.480 67 C N 6.268 125.593 119.300 0.042 0.000 0.168 67 C HA -0.340 nan 4.460 nan 0.000 0.017 67 C C 2.001 176.832 174.990 -0.266 0.000 0.171 67 C CA 1.030 60.004 59.018 -0.074 0.000 0.499 67 C CB -0.149 27.589 27.740 -0.004 0.000 3.212 67 C HN 0.455 8.699 8.230 0.023 0.000 1.118 68 G N -0.191 108.353 108.800 -0.426 0.000 2.916 68 G HA2 -0.209 nan 3.960 nan 0.000 0.205 68 G HA3 -0.209 nan 3.960 nan 0.000 0.205 68 G C -1.290 173.402 174.900 -0.345 0.000 1.163 68 G CA 0.832 45.737 45.100 -0.325 0.000 0.821 68 G HN 0.428 8.478 8.290 -0.399 0.000 0.515 69 H N 0.903 119.973 119.070 0.001 0.000 2.620 69 H HA 0.052 nan 4.556 nan 0.000 0.313 69 H C -0.850 174.479 175.328 0.001 0.000 1.075 69 H CA -1.015 55.034 56.048 0.002 0.000 1.397 69 H CB 0.346 30.109 29.762 0.003 0.000 1.446 69 H HN -0.232 7.493 8.280 -0.696 0.137 0.493 70 K N 5.290 125.747 120.400 0.096 0.000 2.098 70 K HA 0.547 nan 4.320 nan 0.000 0.261 70 K C -1.239 175.404 176.600 0.071 0.000 0.987 70 K CA -0.525 55.799 56.287 0.060 0.000 0.916 70 K CB 1.393 33.913 32.500 0.032 0.000 1.039 70 K HN 0.464 8.769 8.250 0.091 0.000 0.455 71 A N 2.942 125.793 122.820 0.052 0.000 2.520 71 A HA 0.566 nan 4.320 nan 0.000 0.298 71 A C -2.799 174.804 177.584 0.031 0.000 1.051 71 A CA -0.929 51.133 52.037 0.041 0.000 0.690 71 A CB 3.846 22.871 19.000 0.041 0.000 1.281 71 A HN 1.115 9.291 8.150 0.042 0.000 0.402 72 I N 1.107 121.693 120.570 0.027 0.000 2.498 72 I HA 0.785 nan 4.170 nan 0.000 0.290 72 I C -1.626 174.508 176.117 0.029 0.000 1.032 72 I CA -2.337 58.980 61.300 0.027 0.000 1.073 72 I CB 2.572 40.588 38.000 0.027 0.000 1.251 72 I HN -0.021 8.526 8.210 0.026 -0.322 0.426 73 G N 6.319 115.140 108.800 0.034 0.000 2.561 73 G HA2 0.072 nan 3.960 nan 0.000 0.310 73 G HA3 0.072 nan 3.960 nan 0.000 0.310 73 G C -2.895 172.036 174.900 0.052 0.000 1.292 73 G CA 0.508 45.631 45.100 0.038 0.000 0.811 73 G HN 0.006 8.316 8.290 0.034 0.000 0.482 74 T N 1.135 115.722 114.554 0.055 0.000 2.832 74 T HA 0.345 nan 4.350 nan 0.000 0.296 74 T C -1.157 173.587 174.700 0.072 0.000 0.968 74 T CA 0.747 62.892 62.100 0.076 0.000 1.107 74 T CB 0.264 69.172 68.868 0.066 0.000 0.916 74 T HN -0.183 8.084 8.240 0.045 0.000 0.517 75 V N 6.049 126.026 119.914 0.106 0.000 2.483 75 V HA 0.628 nan 4.120 nan 0.000 0.297 75 V C -1.504 174.671 176.094 0.135 0.000 1.027 75 V CA -0.781 61.569 62.300 0.083 0.000 0.855 75 V CB 2.721 34.565 31.823 0.035 0.000 0.995 75 V HN 1.120 9.291 8.190 0.158 0.114 0.424 76 L N 7.555 128.826 121.223 0.079 0.000 2.257 76 L HA 0.631 nan 4.340 nan 0.000 0.290 76 L C -1.113 175.782 176.870 0.042 0.000 1.044 76 L CA -0.728 54.159 54.840 0.079 0.000 0.810 76 L CB 0.321 42.404 42.059 0.039 0.000 1.193 76 L HN 0.855 9.005 8.230 0.045 0.107 0.425 77 V N 3.612 123.561 119.914 0.058 0.000 2.539 77 V HA 0.707 nan 4.120 nan 0.000 0.292 77 V C -0.737 175.325 176.094 -0.052 0.000 1.045 77 V CA -1.273 61.016 62.300 -0.018 0.000 0.945 77 V CB 0.992 32.790 31.823 -0.042 0.000 0.993 77 V HN 0.552 8.822 8.190 0.134 0.000 0.464 78 G N 2.247 111.011 108.800 -0.059 0.000 2.315 78 G HA2 0.265 nan 3.960 nan 0.000 0.294 78 G HA3 0.265 nan 3.960 nan 0.000 0.294 78 G C -3.531 171.343 174.900 -0.044 0.000 1.300 78 G CA 0.825 45.890 45.100 -0.059 0.000 0.843 78 G HN 0.654 8.911 8.290 -0.055 0.000 0.527 79 P HA 0.094 nan 4.420 nan 0.000 0.231 79 P C -1.508 175.776 177.300 -0.026 0.000 1.756 79 P CA -0.392 62.692 63.100 -0.026 0.000 0.990 79 P CB -1.606 30.084 31.700 -0.017 0.000 1.973 80 T N 2.713 117.249 114.554 -0.030 0.000 2.907 80 T HA 0.375 nan 4.350 nan 0.000 0.284 80 T C -0.822 173.862 174.700 -0.028 0.000 1.004 80 T CA -3.547 58.535 62.100 -0.031 0.000 1.063 80 T CB 1.212 70.060 68.868 -0.034 0.000 0.992 80 T HN -0.167 7.996 8.240 -0.033 0.057 0.483 81 P HA -0.062 nan 4.420 nan 0.000 0.219 81 P C -1.653 175.633 177.300 -0.023 0.000 1.146 81 P CA 1.351 64.437 63.100 -0.023 0.000 0.808 81 P CB 0.311 31.997 31.700 -0.023 0.000 0.779 82 V N -1.801 118.098 119.914 -0.026 0.000 3.012 82 V HA 0.148 nan 4.120 nan 0.000 0.307 82 V C -2.273 173.805 176.094 -0.026 0.000 1.166 82 V CA -1.912 60.374 62.300 -0.024 0.000 0.974 82 V CB 3.780 35.589 31.823 -0.023 0.000 1.040 82 V HN -0.460 7.675 8.190 -0.028 0.038 0.428 83 N N 4.967 123.653 118.700 -0.024 0.000 2.514 83 N HA 0.523 nan 4.740 nan 0.000 0.277 83 N C -1.062 174.435 175.510 -0.022 0.000 1.126 83 N CA 0.462 53.497 53.050 -0.024 0.000 0.978 83 N CB 0.875 39.348 38.487 -0.023 0.000 1.106 83 N HN 0.366 8.733 8.380 -0.022 0.000 0.461 84 I N 3.810 124.367 120.570 -0.022 0.000 2.478 84 I HA 0.377 nan 4.170 nan 0.000 0.287 84 I C -1.505 174.602 176.117 -0.016 0.000 1.042 84 I CA -0.842 60.445 61.300 -0.021 0.000 1.067 84 I CB 3.269 41.253 38.000 -0.026 0.000 1.233 84 I HN 0.590 8.787 8.210 -0.023 0.000 0.431 85 I N 7.362 127.924 120.570 -0.013 0.000 2.312 85 I HA 0.393 nan 4.170 nan 0.000 0.290 85 I C -0.861 175.249 176.117 -0.011 0.000 1.008 85 I CA -2.757 58.538 61.300 -0.008 0.000 1.226 85 I CB -0.869 37.129 38.000 -0.003 0.000 1.371 85 I HN 0.875 9.077 8.210 -0.014 0.000 0.468 86 G N 4.896 113.690 108.800 -0.009 0.000 2.642 86 G HA2 0.594 nan 3.960 nan 0.000 0.291 86 G HA3 0.594 nan 3.960 nan 0.000 0.291 86 G C 0.581 175.477 174.900 -0.007 0.000 1.345 86 G CA -1.594 43.500 45.100 -0.011 0.000 1.043 86 G HN -0.059 8.227 8.290 -0.006 0.000 0.528 87 R N 0.262 120.758 120.500 -0.007 0.000 2.115 87 R HA -0.414 nan 4.340 nan 0.000 0.230 87 R C 2.379 178.677 176.300 -0.002 0.000 1.111 87 R CA 3.887 59.984 56.100 -0.006 0.000 0.976 87 R CB -0.045 30.252 30.300 -0.005 0.000 0.870 87 R HN 0.648 8.806 8.270 -0.009 0.106 0.445 88 N N 0.017 118.718 118.700 0.002 0.000 2.334 88 N HA -0.270 nan 4.740 nan 0.000 0.187 88 N C 0.867 176.381 175.510 0.006 0.000 1.016 88 N CA 2.677 55.731 53.050 0.006 0.000 0.879 88 N CB -0.682 37.812 38.487 0.012 0.000 0.965 88 N HN -0.455 7.917 8.380 0.002 0.010 0.438 89 L N -3.029 118.196 121.223 0.003 0.000 2.425 89 L HA 0.057 nan 4.340 nan 0.000 0.215 89 L C 1.371 178.236 176.870 -0.008 0.000 1.065 89 L CA 1.388 56.229 54.840 0.003 0.000 0.842 89 L CB 0.573 42.637 42.059 0.008 0.000 1.033 89 L HN -0.484 7.713 8.230 0.001 0.034 0.474 90 L N -0.550 120.666 121.223 -0.012 0.000 2.191 90 L HA -0.437 nan 4.340 nan 0.000 0.212 90 L C 1.912 178.764 176.870 -0.030 0.000 1.103 90 L CA 3.722 58.547 54.840 -0.024 0.000 0.769 90 L CB -0.561 41.486 42.059 -0.019 0.000 0.908 90 L HN -0.357 7.868 8.230 -0.008 0.000 0.438 91 T N -3.848 110.695 114.554 -0.019 0.000 2.915 91 T HA -0.274 nan 4.350 nan 0.000 0.269 91 T C 2.918 177.604 174.700 -0.024 0.000 1.071 91 T CA 3.280 65.368 62.100 -0.019 0.000 1.132 91 T CB -0.716 68.146 68.868 -0.009 0.000 0.878 91 T HN 0.191 8.415 8.240 -0.012 0.009 0.479 92 Q N 1.630 121.418 119.800 -0.020 0.000 2.245 92 Q HA -0.088 nan 4.340 nan 0.000 0.201 92 Q C 1.640 177.616 176.000 -0.040 0.000 0.955 92 Q CA 2.078 57.871 55.803 -0.018 0.000 0.870 92 Q CB 0.227 28.965 28.738 0.000 0.000 0.945 92 Q HN -0.048 8.059 8.270 -0.015 0.154 0.461 93 I N -8.480 112.046 120.570 -0.074 0.000 3.735 93 I HA 0.128 nan 4.170 nan 0.000 0.310 93 I C 0.288 176.285 176.117 -0.200 0.000 1.270 93 I CA -0.494 60.693 61.300 -0.188 0.000 1.207 93 I CB -0.651 37.178 38.000 -0.285 0.000 1.013 93 I HN -0.463 7.627 8.210 -0.056 0.087 0.452 94 G N -0.205 108.531 108.800 -0.107 0.000 2.153 94 G HA2 -0.351 nan 3.960 nan 0.000 0.252 94 G HA3 -0.351 nan 3.960 nan 0.000 0.252 94 G C -0.433 174.422 174.900 -0.074 0.000 0.994 94 G CA 0.157 45.207 45.100 -0.083 0.000 0.698 94 G HN -0.543 7.576 8.290 -0.075 0.126 0.521 95 A N 0.320 123.096 122.820 -0.074 0.000 2.445 95 A HA 0.166 nan 4.320 nan 0.000 0.242 95 A C -0.668 176.901 177.584 -0.025 0.000 1.075 95 A CA 0.955 52.961 52.037 -0.052 0.000 0.777 95 A CB 0.674 19.647 19.000 -0.045 0.000 1.013 95 A HN -0.310 7.779 8.150 -0.075 0.016 0.493 96 T N -0.842 113.705 114.554 -0.011 0.000 2.887 96 T HA 0.159 nan 4.350 nan 0.000 0.288 96 T C -0.727 173.986 174.700 0.022 0.000 1.021 96 T CA -1.037 61.067 62.100 0.006 0.000 1.000 96 T CB 1.392 70.265 68.868 0.008 0.000 1.034 96 T HN 0.003 8.236 8.240 -0.013 0.000 0.467 97 L N 1.994 123.241 121.223 0.040 0.000 2.307 97 L HA 0.225 nan 4.340 nan 0.000 0.282 97 L C -0.606 176.335 176.870 0.118 0.000 1.051 97 L CA -0.663 54.219 54.840 0.071 0.000 0.804 97 L CB 0.933 43.034 42.059 0.071 0.000 1.197 97 L HN 0.205 8.458 8.230 0.040 0.000 0.431 98 N N 3.783 122.571 118.700 0.146 0.000 2.249 98 N HA 0.341 nan 4.740 nan 0.000 0.296 98 N C -1.713 173.994 175.510 0.328 0.000 1.051 98 N CA -0.061 53.089 53.050 0.167 0.000 0.815 98 N CB 2.523 41.057 38.487 0.078 0.000 1.487 98 N HN 0.315 8.766 8.380 0.119 0.000 0.475 99 F N 0.000 119.946 119.950 -0.007 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 99 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 99 F HN 0.000 8.307 8.300 0.012 0.000 0.574