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 1loj_1_H DATA FIRST_RESID 10 DATA SEQUENCE NVQRPLDALG NSLNSPVIIK LKGDREFRGV LKSFDLHMNL VLNDAEELED DATA SEQUENCE GEVTRRLGTV LIRGDNIVYI SRGKLA 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 10 N HA 0.000 nan 4.740 nan 0.000 0.000 10 N C 0.000 175.512 175.510 0.004 0.000 0.000 10 N CA 0.000 53.052 53.050 0.004 0.000 0.000 10 N CB 0.000 38.489 38.487 0.002 0.000 0.000 11 V N 3.765 123.680 119.914 0.003 0.000 2.334 11 V HA 0.412 4.532 4.120 -0.000 0.000 0.281 11 V C -0.208 175.888 176.094 0.004 0.000 1.016 11 V CA -0.477 61.824 62.300 0.002 0.000 0.832 11 V CB 1.173 32.996 31.823 -0.000 0.000 0.999 11 V HN 0.133 nan 8.190 nan 0.000 0.439 12 Q N 3.948 123.751 119.800 0.005 0.000 2.364 12 Q HA 0.322 4.661 4.340 -0.000 0.000 0.267 12 Q C 0.153 176.156 176.000 0.005 0.000 0.999 12 Q CA -0.370 55.438 55.803 0.008 0.000 0.886 12 Q CB 0.899 29.644 28.738 0.013 0.000 1.243 12 Q HN 0.489 nan 8.270 nan 0.000 0.415 13 R N 2.551 123.056 120.500 0.009 0.000 2.734 13 R HA -0.012 4.328 4.340 -0.000 0.000 0.266 13 R C -1.661 174.639 176.300 0.001 0.000 1.044 13 R CA -1.346 54.758 56.100 0.006 0.000 1.128 13 R CB -0.432 29.875 30.300 0.012 0.000 1.010 13 R HN 0.534 nan 8.270 nan 0.000 0.461 14 P HA -0.219 nan 4.420 nan 0.000 0.218 14 P C 1.247 178.521 177.300 -0.043 0.000 1.165 14 P CA 1.209 64.294 63.100 -0.024 0.000 0.922 14 P CB 0.129 31.817 31.700 -0.021 0.000 0.794 15 L N -0.940 120.271 121.223 -0.019 0.000 2.275 15 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 15 L C 1.665 178.582 176.870 0.078 0.000 1.119 15 L CA 1.880 56.717 54.840 -0.004 0.000 0.790 15 L CB -1.655 40.449 42.059 0.075 0.000 0.919 15 L HN 0.056 nan 8.230 nan 0.000 0.443 16 D N -0.306 120.132 120.400 0.064 0.000 2.162 16 D HA 0.003 4.643 4.640 -0.000 0.000 0.205 16 D C 2.238 178.575 176.300 0.061 0.000 0.964 16 D CA 1.221 55.275 54.000 0.091 0.000 0.847 16 D CB 0.267 41.101 40.800 0.057 0.000 0.988 16 D HN 0.186 nan 8.370 nan 0.000 0.480 17 A N 1.331 124.158 122.820 0.012 0.000 1.940 17 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 17 A C 2.253 179.819 177.584 -0.029 0.000 1.176 17 A CA 0.719 52.753 52.037 -0.005 0.000 0.631 17 A CB -0.832 18.157 19.000 -0.018 0.000 0.814 17 A HN 0.241 nan 8.150 nan 0.000 0.446 18 L N -0.524 120.636 121.223 -0.104 0.000 2.189 18 L HA -0.198 4.142 4.340 -0.000 0.000 0.214 18 L C 2.477 179.280 176.870 -0.112 0.000 1.097 18 L CA 1.390 56.084 54.840 -0.244 0.000 0.764 18 L CB -0.674 40.992 42.059 -0.656 0.000 0.900 18 L HN 0.516 nan 8.230 nan 0.000 0.436 19 G N -0.568 108.296 108.800 0.107 0.000 2.470 19 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 19 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 19 G C 1.207 176.188 174.900 0.137 0.000 1.121 19 G CA 0.439 45.703 45.100 0.274 0.000 0.766 19 G HN 0.430 nan 8.290 nan 0.000 0.553 20 N N 0.841 119.582 118.700 0.068 0.000 2.459 20 N HA -0.034 4.706 4.740 -0.000 0.000 0.181 20 N C 1.734 177.267 175.510 0.038 0.000 1.046 20 N CA 0.720 53.797 53.050 0.044 0.000 0.904 20 N CB 0.082 38.583 38.487 0.023 0.000 0.964 20 N HN 0.182 nan 8.380 nan 0.000 0.444 21 S N 0.349 116.070 115.700 0.035 0.000 2.577 21 S HA 0.237 4.707 4.470 -0.000 0.000 0.219 21 S C 0.731 175.365 174.600 0.057 0.000 0.962 21 S CA -0.335 57.883 58.200 0.029 0.000 0.921 21 S CB 0.318 63.517 63.200 -0.001 0.000 0.789 21 S HN 0.206 nan 8.310 nan 0.000 0.497 22 L N 2.832 124.111 121.223 0.093 0.000 2.499 22 L HA 0.090 4.430 4.340 -0.000 0.000 0.273 22 L C 0.425 177.334 176.870 0.064 0.000 1.195 22 L CA -0.087 54.817 54.840 0.106 0.000 0.882 22 L CB -0.021 42.108 42.059 0.117 0.000 1.133 22 L HN 0.287 nan 8.230 nan 0.000 0.483 23 N N 0.302 119.036 118.700 0.057 0.000 2.878 23 N HA -0.165 4.575 4.740 -0.000 0.000 0.247 23 N C -0.438 175.094 175.510 0.036 0.000 1.021 23 N CA 1.010 54.085 53.050 0.041 0.000 0.873 23 N CB -1.003 37.504 38.487 0.033 0.000 1.128 23 N HN 0.556 nan 8.380 nan 0.000 0.571 24 S N 0.616 116.339 115.700 0.038 0.000 2.568 24 S HA 0.620 5.090 4.470 -0.000 0.000 0.302 24 S C -2.333 172.287 174.600 0.034 0.000 1.082 24 S CA -0.981 57.238 58.200 0.032 0.000 1.009 24 S CB 3.013 66.230 63.200 0.028 0.000 1.069 24 S HN -0.001 nan 8.310 nan 0.000 0.500 25 P HA 0.345 nan 4.420 nan 0.000 0.275 25 P C -0.851 176.472 177.300 0.037 0.000 1.227 25 P CA -0.293 62.828 63.100 0.036 0.000 0.781 25 P CB 0.801 32.520 31.700 0.032 0.000 0.906 26 V N 0.545 120.486 119.914 0.045 0.000 3.160 26 V HA 0.635 4.755 4.120 -0.000 0.000 0.310 26 V C -0.532 175.599 176.094 0.062 0.000 1.181 26 V CA -1.205 61.124 62.300 0.048 0.000 1.047 26 V CB 2.116 33.961 31.823 0.037 0.000 1.068 26 V HN 0.318 nan 8.190 nan 0.000 0.441 27 I N 2.516 123.129 120.570 0.072 0.000 2.433 27 I HA 0.527 4.697 4.170 -0.000 0.000 0.292 27 I C -1.217 174.931 176.117 0.051 0.000 1.001 27 I CA -0.656 60.690 61.300 0.076 0.000 1.119 27 I CB 1.994 40.056 38.000 0.102 0.000 1.289 27 I HN 0.416 nan 8.210 nan 0.000 0.438 28 I N 5.702 126.292 120.570 0.033 0.000 2.382 28 I HA 0.303 4.473 4.170 -0.000 0.000 0.285 28 I C -0.066 175.979 176.117 -0.121 0.000 1.007 28 I CA -1.000 60.280 61.300 -0.034 0.000 1.142 28 I CB 1.103 39.113 38.000 0.017 0.000 1.289 28 I HN 0.451 nan 8.210 nan 0.000 0.453 29 K N 6.919 127.075 120.400 -0.407 0.000 2.258 29 K HA 0.610 4.930 4.320 -0.000 0.000 0.284 29 K C -0.873 175.563 176.600 -0.274 0.000 1.051 29 K CA -0.088 55.908 56.287 -0.485 0.000 0.923 29 K CB 0.684 32.463 32.500 -1.201 0.000 1.046 29 K HN 0.527 nan 8.250 nan 0.000 0.474 30 L N 3.222 124.373 121.223 -0.120 0.000 2.331 30 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 30 L C 0.169 177.014 176.870 -0.042 0.000 1.015 30 L CA -1.278 53.530 54.840 -0.053 0.000 0.807 30 L CB 1.250 43.323 42.059 0.024 0.000 1.293 30 L HN 0.503 nan 8.230 nan 0.000 0.451 31 K N 1.061 121.449 120.400 -0.021 0.000 2.382 31 K HA 0.282 4.602 4.320 -0.000 0.000 0.286 31 K C 0.570 177.170 176.600 -0.001 0.000 1.062 31 K CA 0.733 57.015 56.287 -0.008 0.000 1.000 31 K CB 0.258 32.756 32.500 -0.003 0.000 0.954 31 K HN 0.908 nan 8.250 nan 0.000 0.470 32 G N 3.165 111.965 108.800 -0.001 0.000 2.159 32 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.170 32 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.170 32 G C -0.325 174.575 174.900 -0.001 0.000 1.007 32 G CA -0.296 44.806 45.100 0.003 0.000 0.672 32 G HN 0.788 nan 8.290 nan 0.000 0.507 33 D N -1.303 119.093 120.400 -0.007 0.000 2.945 33 D HA -0.162 4.478 4.640 -0.000 0.000 0.225 33 D C 0.786 177.075 176.300 -0.018 0.000 1.158 33 D CA 1.783 55.776 54.000 -0.012 0.000 0.805 33 D CB -0.800 39.999 40.800 -0.002 0.000 1.098 33 D HN 0.994 nan 8.370 nan 0.000 0.426 34 R N 0.578 121.070 120.500 -0.013 0.000 2.541 34 R HA 0.618 4.958 4.340 -0.000 0.000 0.254 34 R C -0.040 176.247 176.300 -0.022 0.000 1.130 34 R CA -0.430 55.660 56.100 -0.017 0.000 1.152 34 R CB 1.085 31.400 30.300 0.024 0.000 1.222 34 R HN 0.227 nan 8.270 nan 0.000 0.579 35 E N 0.484 120.658 120.200 -0.043 0.000 2.388 35 E HA 0.248 4.598 4.350 -0.000 0.000 0.280 35 E C -1.943 174.610 176.600 -0.078 0.000 1.019 35 E CA -0.606 55.780 56.400 -0.023 0.000 0.806 35 E CB 1.097 30.762 29.700 -0.058 0.000 1.246 35 E HN 0.340 nan 8.360 nan 0.000 0.443 36 F N 1.237 121.155 119.950 -0.054 0.000 2.577 36 F HA 0.631 5.158 4.527 -0.000 0.000 0.318 36 F C -0.064 175.722 175.800 -0.024 0.000 1.065 36 F CA -0.519 57.461 58.000 -0.032 0.000 0.929 36 F CB 2.239 41.221 39.000 -0.029 0.000 1.237 36 F HN 0.314 nan 8.300 nan 0.000 0.468 37 R N 1.102 121.689 120.500 0.144 0.000 2.673 37 R HA 0.829 5.169 4.340 -0.000 0.000 0.281 37 R C -0.740 175.634 176.300 0.122 0.000 0.991 37 R CA -1.170 54.990 56.100 0.099 0.000 0.896 37 R CB 2.321 32.641 30.300 0.034 0.000 1.201 37 R HN 0.894 nan 8.270 nan 0.000 0.457 38 G N 0.357 109.215 108.800 0.097 0.000 2.313 38 G HA2 0.202 4.162 3.960 -0.000 0.000 0.296 38 G HA3 0.202 4.162 3.960 -0.000 0.000 0.296 38 G C -1.763 173.176 174.900 0.065 0.000 1.356 38 G CA -0.790 44.362 45.100 0.087 0.000 0.833 38 G HN 0.295 nan 8.290 nan 0.000 0.552 39 V N 0.944 120.891 119.914 0.056 0.000 2.406 39 V HA 0.410 4.530 4.120 -0.000 0.000 0.272 39 V C 0.537 176.660 176.094 0.049 0.000 1.043 39 V CA -0.508 61.820 62.300 0.047 0.000 0.915 39 V CB 1.104 32.951 31.823 0.040 0.000 0.988 39 V HN 0.732 nan 8.190 nan 0.000 0.466 40 L N 7.140 128.394 121.223 0.052 0.000 2.477 40 L HA 0.229 4.569 4.340 -0.000 0.000 0.272 40 L C 1.129 178.043 176.870 0.074 0.000 1.157 40 L CA 0.826 55.705 54.840 0.064 0.000 0.889 40 L CB 0.286 42.386 42.059 0.068 0.000 1.158 40 L HN 0.502 nan 8.230 nan 0.000 0.473 41 K N 2.264 122.707 120.400 0.071 0.000 2.287 41 K HA 0.297 4.617 4.320 -0.000 0.000 0.199 41 K C 0.223 176.861 176.600 0.063 0.000 1.061 41 K CA 0.868 57.189 56.287 0.057 0.000 0.976 41 K CB 0.223 32.743 32.500 0.034 0.000 0.898 41 K HN 0.775 nan 8.250 nan 0.000 0.492 42 S N -0.569 115.186 115.700 0.092 0.000 2.615 42 S HA 0.696 5.166 4.470 -0.000 0.000 0.268 42 S C -1.084 173.616 174.600 0.167 0.000 1.146 42 S CA -1.058 57.175 58.200 0.055 0.000 0.818 42 S CB 1.166 64.340 63.200 -0.043 0.000 1.111 42 S HN 0.141 nan 8.310 nan 0.000 0.465 43 F N -0.855 119.086 119.950 -0.014 0.000 2.773 43 F HA 0.869 5.396 4.527 0.000 0.000 0.314 43 F C -1.700 174.087 175.800 -0.022 0.000 1.160 43 F CA -0.731 57.260 58.000 -0.016 0.000 0.920 43 F CB 0.411 39.403 39.000 -0.014 0.000 1.323 43 F HN 0.835 nan 8.300 nan 0.000 0.457 44 D N 0.118 120.606 120.400 0.148 0.000 2.614 44 D HA 0.347 4.987 4.640 -0.000 0.000 0.264 44 D C 0.367 176.732 176.300 0.109 0.000 1.092 44 D CA -0.802 53.204 54.000 0.010 0.000 1.071 44 D CB 0.831 41.611 40.800 -0.034 0.000 1.443 44 D HN 0.657 nan 8.370 nan 0.000 0.528 45 L N -0.488 120.691 121.223 -0.074 0.000 2.349 45 L HA -0.129 4.211 4.340 -0.000 0.000 0.220 45 L C 1.373 178.146 176.870 -0.161 0.000 1.130 45 L CA 0.966 55.732 54.840 -0.124 0.000 0.791 45 L CB -0.624 41.295 42.059 -0.234 0.000 0.918 45 L HN 0.405 nan 8.230 nan 0.000 0.444 46 H N -0.964 118.145 119.070 0.065 0.000 2.539 46 H HA 0.104 4.660 4.556 -0.000 0.000 0.267 46 H C 1.518 176.872 175.328 0.044 0.000 0.982 46 H CA 0.151 56.224 56.048 0.042 0.000 1.146 46 H CB 0.407 30.184 29.762 0.026 0.000 1.382 46 H HN 0.233 nan 8.280 nan 0.000 0.577 47 M N 0.172 119.856 119.600 0.140 0.000 2.976 47 M HA -0.248 4.232 4.480 -0.000 0.000 0.209 47 M C -0.794 175.567 176.300 0.103 0.000 0.579 47 M CA 0.234 55.597 55.300 0.105 0.000 0.783 47 M CB -1.459 31.171 32.600 0.050 0.000 2.807 47 M HN 0.270 nan 8.290 nan 0.000 0.362 48 N N 0.970 119.749 118.700 0.132 0.000 2.454 48 N HA 0.469 5.209 4.740 -0.000 0.000 0.254 48 N C -0.721 174.845 175.510 0.094 0.000 1.228 48 N CA 0.311 53.413 53.050 0.087 0.000 0.900 48 N CB 0.538 39.080 38.487 0.092 0.000 1.089 48 N HN 0.278 nan 8.380 nan 0.000 0.449 49 L N 1.060 122.307 121.223 0.040 0.000 2.371 49 L HA 0.630 4.970 4.340 -0.000 0.000 0.262 49 L C -0.892 175.982 176.870 0.008 0.000 1.006 49 L CA -1.143 53.729 54.840 0.054 0.000 0.818 49 L CB 2.006 44.072 42.059 0.012 0.000 1.354 49 L HN 0.193 nan 8.230 nan 0.000 0.415 50 V N 3.103 123.034 119.914 0.029 0.000 2.487 50 V HA 0.519 4.639 4.120 -0.000 0.000 0.298 50 V C -0.226 175.875 176.094 0.013 0.000 1.028 50 V CA -0.350 61.952 62.300 0.003 0.000 0.860 50 V CB 1.939 33.768 31.823 0.010 0.000 0.991 50 V HN 0.470 nan 8.190 nan 0.000 0.427 51 L N 4.205 125.425 121.223 -0.005 0.000 2.333 51 L HA 0.690 5.030 4.340 -0.000 0.000 0.269 51 L C -0.455 176.434 176.870 0.032 0.000 1.010 51 L CA -0.789 54.064 54.840 0.022 0.000 0.818 51 L CB 2.170 44.248 42.059 0.031 0.000 1.306 51 L HN 0.492 nan 8.230 nan 0.000 0.430 52 N N 0.446 119.171 118.700 0.042 0.000 2.384 52 N HA 0.251 4.991 4.740 -0.000 0.000 0.301 52 N C -0.899 174.641 175.510 0.050 0.000 1.133 52 N CA -0.426 52.648 53.050 0.040 0.000 0.853 52 N CB 1.379 39.885 38.487 0.032 0.000 1.241 52 N HN 0.524 nan 8.380 nan 0.000 0.502 53 D N -0.856 119.573 120.400 0.048 0.000 2.689 53 D HA -0.174 4.466 4.640 -0.000 0.000 0.237 53 D C -0.556 175.783 176.300 0.065 0.000 1.148 53 D CA 0.588 54.617 54.000 0.047 0.000 0.656 53 D CB -1.033 39.788 40.800 0.036 0.000 1.050 53 D HN 0.572 nan 8.370 nan 0.000 0.426 54 A N 0.399 123.277 122.820 0.095 0.000 2.302 54 A HA 0.565 4.885 4.320 -0.000 0.000 0.285 54 A C 0.304 177.956 177.584 0.114 0.000 1.105 54 A CA -0.297 51.834 52.037 0.157 0.000 0.816 54 A CB 1.318 20.478 19.000 0.267 0.000 1.067 54 A HN 0.202 nan 8.150 nan 0.000 0.489 55 E N 0.499 120.736 120.200 0.062 0.000 2.246 55 E HA 0.341 4.691 4.350 -0.000 0.000 0.266 55 E C -1.075 175.257 176.600 -0.447 0.000 0.880 55 E CA -0.359 55.976 56.400 -0.109 0.000 0.762 55 E CB 1.315 30.970 29.700 -0.074 0.000 1.180 55 E HN 0.723 nan 8.360 nan 0.000 0.416 56 E N 4.697 124.528 120.200 -0.616 0.000 2.174 56 E HA 0.353 4.703 4.350 -0.000 0.000 0.282 56 E C -1.324 174.997 176.600 -0.466 0.000 0.992 56 E CA -0.585 55.217 56.400 -0.998 0.000 0.803 56 E CB 0.709 29.929 29.700 -0.799 0.000 1.090 56 E HN 0.309 nan 8.360 nan 0.000 0.396 57 L N 3.469 124.457 121.223 -0.393 0.000 2.333 57 L HA 0.524 4.864 4.340 -0.000 0.000 0.269 57 L C -0.519 176.260 176.870 -0.151 0.000 1.010 57 L CA -0.553 54.165 54.840 -0.204 0.000 0.818 57 L CB 1.984 43.957 42.059 -0.143 0.000 1.306 57 L HN 0.627 nan 8.230 nan 0.000 0.430 58 E N 0.769 120.911 120.200 -0.097 0.000 2.291 58 E HA 0.329 4.679 4.350 -0.000 0.000 0.276 58 E C -1.289 175.285 176.600 -0.044 0.000 0.896 58 E CA -0.444 55.918 56.400 -0.063 0.000 0.774 58 E CB 1.112 30.780 29.700 -0.053 0.000 1.227 58 E HN 0.636 nan 8.360 nan 0.000 0.413 59 D N 3.338 123.719 120.400 -0.031 0.000 2.837 59 D HA -0.207 4.433 4.640 -0.000 0.000 0.230 59 D C 0.752 177.039 176.300 -0.022 0.000 1.152 59 D CA 1.875 55.863 54.000 -0.020 0.000 0.736 59 D CB -1.404 39.386 40.800 -0.018 0.000 1.084 59 D HN 0.995 nan 8.370 nan 0.000 0.429 60 G N -1.160 107.623 108.800 -0.028 0.000 2.184 60 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.264 60 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.264 60 G C -0.103 174.777 174.900 -0.033 0.000 0.975 60 G CA 0.502 45.587 45.100 -0.026 0.000 0.642 60 G HN 0.407 nan 8.290 nan 0.000 0.536 61 E N 0.459 120.635 120.200 -0.041 0.000 2.151 61 E HA 0.484 4.834 4.350 -0.000 0.000 0.275 61 E C 0.390 176.953 176.600 -0.062 0.000 0.936 61 E CA -0.818 55.556 56.400 -0.043 0.000 0.777 61 E CB 2.231 31.911 29.700 -0.034 0.000 1.108 61 E HN 0.132 nan 8.360 nan 0.000 0.401 62 V N 3.405 123.282 119.914 -0.063 0.000 2.509 62 V HA -0.061 4.059 4.120 -0.000 0.000 0.297 62 V C 1.559 177.608 176.094 -0.076 0.000 1.014 62 V CA 1.190 63.441 62.300 -0.082 0.000 1.127 62 V CB 0.076 31.861 31.823 -0.064 0.000 0.925 62 V HN 0.848 nan 8.190 nan 0.000 0.480 63 T N 2.230 116.724 114.554 -0.099 0.000 2.985 63 T HA 0.291 4.641 4.350 -0.000 0.000 0.254 63 T C 0.543 175.202 174.700 -0.069 0.000 1.021 63 T CA -0.193 61.861 62.100 -0.075 0.000 0.957 63 T CB 0.393 69.216 68.868 -0.075 0.000 1.047 63 T HN 0.554 nan 8.240 nan 0.000 0.511 64 R N -0.169 120.277 120.500 -0.091 0.000 2.634 64 R HA 0.575 4.915 4.340 -0.000 0.000 0.263 64 R C -2.143 174.123 176.300 -0.057 0.000 1.060 64 R CA -0.720 55.344 56.100 -0.060 0.000 0.898 64 R CB 1.355 31.629 30.300 -0.043 0.000 1.253 64 R HN -0.077 nan 8.270 nan 0.000 0.461 65 R N 3.027 123.516 120.500 -0.017 0.000 2.246 65 R HA 0.315 4.655 4.340 -0.000 0.000 0.332 65 R C -0.202 176.119 176.300 0.035 0.000 0.974 65 R CA -0.261 55.841 56.100 0.003 0.000 0.837 65 R CB 0.915 31.218 30.300 0.004 0.000 1.145 65 R HN 0.457 nan 8.270 nan 0.000 0.467 66 L N 2.212 123.480 121.223 0.076 0.000 2.700 66 L HA 0.371 4.711 4.340 -0.000 0.000 0.234 66 L C 1.518 178.441 176.870 0.088 0.000 1.156 66 L CA 0.358 55.263 54.840 0.108 0.000 0.946 66 L CB -0.205 41.982 42.059 0.214 0.000 1.216 66 L HN 0.863 nan 8.230 nan 0.000 0.493 67 G N 0.262 109.102 108.800 0.068 0.000 2.685 67 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.329 67 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.329 67 G C 0.307 175.241 174.900 0.056 0.000 1.271 67 G CA 0.559 45.690 45.100 0.052 0.000 1.003 67 G HN 0.257 nan 8.290 nan 0.000 0.549 68 T N 0.552 115.130 114.554 0.039 0.000 2.856 68 T HA 0.544 4.894 4.350 -0.000 0.000 0.292 68 T C -0.310 174.404 174.700 0.023 0.000 0.980 68 T CA 0.439 62.557 62.100 0.030 0.000 1.091 68 T CB 1.707 70.586 68.868 0.018 0.000 0.936 68 T HN 1.384 nan 8.240 nan 0.000 0.503 69 V N 4.438 124.355 119.914 0.004 0.000 2.971 69 V HA 0.680 4.800 4.120 -0.000 0.000 0.309 69 V C -1.746 174.302 176.094 -0.077 0.000 1.130 69 V CA -1.057 61.223 62.300 -0.033 0.000 0.964 69 V CB 2.201 33.999 31.823 -0.041 0.000 1.029 69 V HN 0.691 nan 8.190 nan 0.000 0.427 70 L N 7.054 128.228 121.223 -0.082 0.000 2.287 70 L HA 0.686 5.026 4.340 -0.000 0.000 0.287 70 L C -0.723 176.068 176.870 -0.132 0.000 1.022 70 L CA -0.002 54.790 54.840 -0.080 0.000 0.814 70 L CB 1.007 43.040 42.059 -0.044 0.000 1.217 70 L HN 0.602 nan 8.230 nan 0.000 0.420 71 I N 4.968 125.447 120.570 -0.152 0.000 2.404 71 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 71 I C 0.195 176.256 176.117 -0.093 0.000 0.992 71 I CA -0.729 60.457 61.300 -0.190 0.000 1.149 71 I CB 1.502 39.328 38.000 -0.290 0.000 1.315 71 I HN 0.602 nan 8.210 nan 0.000 0.446 72 R N 4.115 124.570 120.500 -0.074 0.000 2.347 72 R HA 0.187 4.527 4.340 -0.000 0.000 0.304 72 R C 1.239 177.526 176.300 -0.023 0.000 1.072 72 R CA 0.197 56.276 56.100 -0.035 0.000 0.980 72 R CB 1.052 31.331 30.300 -0.035 0.000 0.986 72 R HN 0.907 nan 8.270 nan 0.000 0.448 73 G N 3.659 112.466 108.800 0.011 0.000 2.469 73 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.220 73 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.220 73 G C 0.997 175.904 174.900 0.012 0.000 1.136 73 G CA 1.050 46.164 45.100 0.024 0.000 0.759 73 G HN 0.929 nan 8.290 nan 0.000 0.562 74 D N 0.628 121.031 120.400 0.004 0.000 2.309 74 D HA -0.103 4.537 4.640 -0.000 0.000 0.212 74 D C 1.548 177.844 176.300 -0.006 0.000 0.968 74 D CA 0.696 54.696 54.000 -0.001 0.000 0.882 74 D CB -0.549 40.243 40.800 -0.013 0.000 0.918 74 D HN 0.306 nan 8.370 nan 0.000 0.503 75 N N 0.266 118.957 118.700 -0.014 0.000 2.424 75 N HA 0.076 4.816 4.740 -0.000 0.000 0.178 75 N C 0.721 176.218 175.510 -0.022 0.000 1.060 75 N CA 0.022 53.062 53.050 -0.017 0.000 0.901 75 N CB 0.893 39.366 38.487 -0.022 0.000 0.979 75 N HN 0.338 nan 8.380 nan 0.000 0.451 76 I N 1.316 121.871 120.570 -0.025 0.000 2.556 76 I HA -0.036 4.134 4.170 -0.000 0.000 0.284 76 I C 1.407 177.508 176.117 -0.026 0.000 1.114 76 I CA -0.217 61.060 61.300 -0.037 0.000 1.418 76 I CB 1.337 39.318 38.000 -0.032 0.000 1.394 76 I HN -0.217 nan 8.210 nan 0.000 0.552 77 V N 6.348 126.225 119.914 -0.062 0.000 2.521 77 V HA 0.028 4.148 4.120 -0.000 0.000 0.239 77 V C -0.218 175.925 176.094 0.081 0.000 1.053 77 V CA 0.776 63.073 62.300 -0.006 0.000 1.073 77 V CB -0.088 31.711 31.823 -0.039 0.000 0.746 77 V HN 0.796 nan 8.190 nan 0.000 0.476 78 Y N -1.999 118.303 120.300 0.003 0.000 2.656 78 Y HA 0.775 5.324 4.550 -0.000 0.000 0.334 78 Y C -1.357 174.539 175.900 -0.007 0.000 1.179 78 Y CA -2.292 55.804 58.100 -0.007 0.000 1.050 78 Y CB 1.003 39.459 38.460 -0.006 0.000 1.308 78 Y HN -0.024 nan 8.280 nan 0.000 0.456 79 I N 3.042 123.779 120.570 0.277 0.000 2.466 79 I HA 0.685 4.855 4.170 -0.000 0.000 0.289 79 I C -0.650 175.587 176.117 0.199 0.000 1.026 79 I CA -0.643 60.754 61.300 0.163 0.000 1.078 79 I CB 2.188 40.205 38.000 0.028 0.000 1.249 79 I HN 0.860 nan 8.210 nan 0.000 0.429 80 S N 4.918 120.734 115.700 0.193 0.000 2.697 80 S HA 0.664 5.133 4.470 -0.000 0.000 0.289 80 S C -0.618 174.028 174.600 0.077 0.000 1.149 80 S CA -1.228 57.044 58.200 0.120 0.000 0.850 80 S CB 1.762 65.043 63.200 0.135 0.000 1.151 80 S HN 0.524 nan 8.310 nan 0.000 0.491 81 R N -0.102 120.426 120.500 0.047 0.000 2.441 81 R HA 0.604 4.944 4.340 -0.000 0.000 0.284 81 R C 0.670 176.994 176.300 0.041 0.000 1.070 81 R CA -0.073 56.048 56.100 0.036 0.000 1.047 81 R CB 0.719 31.032 30.300 0.021 0.000 1.016 81 R HN 0.823 nan 8.270 nan 0.000 0.477 82 G N 1.348 110.171 108.800 0.038 0.000 2.938 82 G HA2 0.414 4.374 3.960 -0.000 0.000 0.258 82 G HA3 0.414 4.374 3.960 -0.000 0.000 0.258 82 G C -0.939 173.976 174.900 0.026 0.000 1.356 82 G CA -0.690 44.431 45.100 0.036 0.000 1.052 82 G HN 0.339 nan 8.290 nan 0.000 0.550 83 K N -0.049 120.365 120.400 0.023 0.000 2.207 83 K HA 0.362 4.682 4.320 -0.000 0.000 0.255 83 K C -0.382 176.229 176.600 0.018 0.000 0.941 83 K CA -0.625 55.673 56.287 0.018 0.000 0.825 83 K CB 2.495 35.004 32.500 0.015 0.000 1.119 83 K HN 0.208 nan 8.250 nan 0.000 0.430 84 L N 3.507 124.740 121.223 0.016 0.000 2.838 84 L HA -0.066 4.274 4.340 -0.000 0.000 0.287 84 L C 0.839 177.718 176.870 0.014 0.000 1.124 84 L CA -0.197 54.653 54.840 0.016 0.000 1.091 84 L CB -0.610 41.458 42.059 0.014 0.000 1.448 84 L HN 0.765 nan 8.230 nan 0.000 0.455 85 A N 0.000 122.830 122.820 0.016 0.000 2.254 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 85 A CA 0.000 52.045 52.037 0.013 0.000 0.836 85 A CB 0.000 19.009 19.000 0.015 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486