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 1j7g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIALIQRVSQ AKVDVKGETI GKIGKGLLVL LGVEKEDNRE KADKLAEKVL DATA SEQUENCE NYRIFSDEND KMNLNVQQAQ GELLIVSQFT LAADTQKGLR PSFSKGASPA DATA SEQUENCE LANELYEYFI QKCAEKLPVS TGQFAADMQV SLTNDGPVTF WLNV 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 0.000 176.222 176.300 -0.130 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.080 0.000 1.302 2 I N 2.913 123.342 120.570 -0.236 0.000 2.465 2 I HA 0.774 4.951 4.170 0.012 0.000 0.291 2 I C -0.456 175.376 176.117 -0.475 0.000 1.014 2 I CA -0.550 60.516 61.300 -0.390 0.000 1.093 2 I CB 2.233 39.925 38.000 -0.513 0.000 1.267 2 I HN 0.708 nan 8.210 nan 0.000 0.431 3 A N 6.464 129.001 122.820 -0.473 0.000 2.323 3 A HA 0.666 4.993 4.320 0.012 0.000 0.305 3 A C -1.110 176.228 177.584 -0.411 0.000 1.275 3 A CA -0.459 51.347 52.037 -0.385 0.000 0.804 3 A CB 0.775 19.644 19.000 -0.217 0.000 1.152 3 A HN 0.603 nan 8.150 nan 0.000 0.487 4 L N 5.574 126.540 121.223 -0.428 0.000 2.261 4 L HA 0.641 4.988 4.340 0.012 0.000 0.289 4 L C -0.189 176.608 176.870 -0.121 0.000 1.059 4 L CA -0.278 54.373 54.840 -0.316 0.000 0.816 4 L CB 0.283 42.150 42.059 -0.321 0.000 1.191 4 L HN 0.598 nan 8.230 nan 0.000 0.431 5 I N 2.037 122.585 120.570 -0.038 0.000 2.460 5 I HA 0.589 4.766 4.170 0.012 0.000 0.298 5 I C -0.874 175.257 176.117 0.024 0.000 0.989 5 I CA -0.685 60.626 61.300 0.019 0.000 1.173 5 I CB 1.701 39.741 38.000 0.066 0.000 1.338 5 I HN 0.620 nan 8.210 nan 0.000 0.456 6 Q N 4.818 124.630 119.800 0.019 0.000 2.340 6 Q HA 0.426 4.773 4.340 0.012 0.000 0.268 6 Q C -0.942 175.057 176.000 -0.000 0.000 1.031 6 Q CA -0.834 54.964 55.803 -0.009 0.000 0.804 6 Q CB 3.077 31.811 28.738 -0.006 0.000 1.286 6 Q HN 0.609 nan 8.270 nan 0.000 0.448 7 R N 2.156 122.623 120.500 -0.056 0.000 2.316 7 R HA 0.330 4.677 4.340 0.012 0.000 0.314 7 R C -0.541 175.755 176.300 -0.006 0.000 1.069 7 R CA -0.135 55.908 56.100 -0.094 0.000 0.959 7 R CB 0.331 30.468 30.300 -0.272 0.000 0.987 7 R HN 0.486 nan 8.270 nan 0.000 0.446 8 V N 1.296 121.258 119.914 0.080 0.000 3.001 8 V HA 0.444 4.571 4.120 0.012 0.000 0.314 8 V C 0.550 176.716 176.094 0.120 0.000 1.099 8 V CA -0.233 62.116 62.300 0.082 0.000 0.989 8 V CB 2.085 33.952 31.823 0.073 0.000 1.040 8 V HN 0.859 nan 8.190 nan 0.000 0.434 9 S N 0.612 116.362 115.700 0.083 0.000 2.503 9 S HA 0.251 4.728 4.470 0.012 0.000 0.217 9 S C 0.435 175.073 174.600 0.064 0.000 0.999 9 S CA 0.473 58.722 58.200 0.081 0.000 0.914 9 S CB -0.430 62.806 63.200 0.059 0.000 0.782 9 S HN 1.340 nan 8.310 nan 0.000 0.520 10 Q N -0.751 119.083 119.800 0.057 0.000 2.666 10 Q HA 0.719 5.066 4.340 0.012 0.000 0.276 10 Q C -1.715 174.311 176.000 0.044 0.000 0.952 10 Q CA -1.134 54.696 55.803 0.046 0.000 0.850 10 Q CB 0.988 29.747 28.738 0.035 0.000 1.512 10 Q HN 0.422 nan 8.270 nan 0.000 0.395 11 A N 1.149 123.993 122.820 0.041 0.000 2.608 11 A HA 0.844 5.171 4.320 0.012 0.000 0.292 11 A C -1.865 175.741 177.584 0.036 0.000 1.066 11 A CA -0.398 51.662 52.037 0.039 0.000 0.676 11 A CB 2.012 21.039 19.000 0.045 0.000 1.277 11 A HN 0.897 nan 8.150 nan 0.000 0.413 12 K N -0.414 120.006 120.400 0.033 0.000 2.556 12 K HA 0.777 5.104 4.320 0.012 0.000 0.274 12 K C -1.830 174.788 176.600 0.031 0.000 0.966 12 K CA -0.874 55.432 56.287 0.031 0.000 0.865 12 K CB 2.007 34.523 32.500 0.026 0.000 1.444 12 K HN 0.542 nan 8.250 nan 0.000 0.433 13 V N 1.812 121.747 119.914 0.034 0.000 2.444 13 V HA 0.345 4.472 4.120 0.012 0.000 0.294 13 V C -1.209 174.901 176.094 0.028 0.000 1.022 13 V CA -0.671 61.649 62.300 0.033 0.000 0.850 13 V CB 1.570 33.420 31.823 0.045 0.000 0.992 13 V HN 0.765 nan 8.190 nan 0.000 0.426 14 D N 3.081 123.493 120.400 0.021 0.000 2.248 14 D HA 0.645 5.292 4.640 0.012 0.000 0.246 14 D C -0.771 175.538 176.300 0.014 0.000 1.027 14 D CA -0.191 53.819 54.000 0.017 0.000 0.853 14 D CB 2.580 43.388 40.800 0.013 0.000 1.243 14 D HN 0.250 nan 8.370 nan 0.000 0.462 15 V N 3.011 122.933 119.914 0.014 0.000 2.525 15 V HA 0.209 4.336 4.120 0.012 0.000 0.299 15 V C -0.012 176.087 176.094 0.008 0.000 1.034 15 V CA -0.873 61.433 62.300 0.010 0.000 0.863 15 V CB 1.499 33.332 31.823 0.016 0.000 0.999 15 V HN 0.619 nan 8.190 nan 0.000 0.423 16 K N 3.941 124.343 120.400 0.004 0.000 3.148 16 K HA -0.237 4.090 4.320 0.012 0.000 0.267 16 K C 1.089 177.692 176.600 0.005 0.000 0.996 16 K CA 0.675 56.963 56.287 0.003 0.000 0.737 16 K CB -1.415 31.087 32.500 0.004 0.000 1.308 16 K HN 1.587 nan 8.250 nan 0.000 0.470 17 G N -0.349 108.454 108.800 0.005 0.000 2.184 17 G HA2 -0.335 3.632 3.960 0.012 0.000 0.264 17 G HA3 -0.335 3.632 3.960 0.012 0.000 0.264 17 G C -0.202 174.703 174.900 0.009 0.000 0.975 17 G CA 0.789 45.893 45.100 0.006 0.000 0.642 17 G HN 0.503 nan 8.290 nan 0.000 0.536 18 E N 0.770 120.976 120.200 0.010 0.000 2.171 18 E HA 0.463 4.820 4.350 0.012 0.000 0.271 18 E C -0.405 176.205 176.600 0.016 0.000 0.916 18 E CA -0.508 55.900 56.400 0.013 0.000 0.774 18 E CB 1.229 30.937 29.700 0.013 0.000 1.128 18 E HN 0.111 nan 8.360 nan 0.000 0.403 19 T N 3.277 117.841 114.554 0.016 0.000 2.799 19 T HA 0.104 4.461 4.350 0.012 0.000 0.296 19 T C 1.254 175.968 174.700 0.023 0.000 0.947 19 T CA 0.067 62.179 62.100 0.020 0.000 1.141 19 T CB -0.073 68.806 68.868 0.018 0.000 0.891 19 T HN 0.473 nan 8.240 nan 0.000 0.533 20 I N 0.293 120.881 120.570 0.029 0.000 4.057 20 I HA 0.566 4.743 4.170 0.012 0.000 0.334 20 I C 0.807 176.947 176.117 0.038 0.000 1.308 20 I CA -0.442 60.878 61.300 0.034 0.000 1.125 20 I CB 0.466 38.491 38.000 0.042 0.000 1.034 20 I HN 0.598 nan 8.210 nan 0.000 0.401 21 G N 2.019 110.841 108.800 0.037 0.000 2.733 21 G HA2 0.576 4.543 3.960 0.012 0.000 0.297 21 G HA3 0.576 4.543 3.960 0.012 0.000 0.297 21 G C -1.629 173.292 174.900 0.035 0.000 1.452 21 G CA -0.776 44.347 45.100 0.039 0.000 0.940 21 G HN 0.342 nan 8.290 nan 0.000 0.547 22 K N 0.085 120.504 120.400 0.031 0.000 2.556 22 K HA 0.833 5.160 4.320 0.012 0.000 0.274 22 K C -0.933 175.684 176.600 0.028 0.000 0.966 22 K CA -1.089 55.216 56.287 0.030 0.000 0.865 22 K CB 2.411 34.925 32.500 0.024 0.000 1.444 22 K HN 1.013 nan 8.250 nan 0.000 0.433 23 I N -2.731 117.857 120.570 0.031 0.000 3.102 23 I HA 0.709 4.886 4.170 0.012 0.000 0.310 23 I C -0.209 175.927 176.117 0.032 0.000 1.246 23 I CA -1.017 60.301 61.300 0.030 0.000 0.979 23 I CB 2.050 40.074 38.000 0.039 0.000 1.267 23 I HN 0.748 nan 8.210 nan 0.000 0.451 24 G N 1.429 110.245 108.800 0.028 0.000 3.182 24 G HA2 0.265 4.232 3.960 0.012 0.000 0.167 24 G HA3 0.265 4.232 3.960 0.012 0.000 0.167 24 G C -0.558 174.371 174.900 0.048 0.000 1.537 24 G CA -0.684 44.434 45.100 0.030 0.000 1.046 24 G HN 0.858 nan 8.290 nan 0.000 0.580 25 K N 0.312 120.739 120.400 0.045 0.000 2.489 25 K HA 0.446 4.773 4.320 0.012 0.000 0.278 25 K C 0.358 177.009 176.600 0.085 0.000 1.000 25 K CA 0.892 57.227 56.287 0.081 0.000 1.012 25 K CB 0.007 32.533 32.500 0.044 0.000 0.903 25 K HN 0.784 nan 8.250 nan 0.000 0.485 26 G N 2.714 111.642 108.800 0.213 0.000 2.513 26 G HA2 0.171 4.138 3.960 0.012 0.000 0.182 26 G HA3 0.171 4.138 3.960 0.012 0.000 0.182 26 G C -1.759 173.364 174.900 0.373 0.000 1.190 26 G CA -0.872 44.379 45.100 0.252 0.000 0.987 26 G HN 0.510 nan 8.290 nan 0.000 0.479 27 L N 0.452 121.824 121.223 0.249 0.000 2.408 27 L HA 0.651 4.998 4.340 0.012 0.000 0.268 27 L C -0.869 176.076 176.870 0.124 0.000 0.986 27 L CA -0.897 54.058 54.840 0.192 0.000 0.820 27 L CB 2.127 44.310 42.059 0.205 0.000 1.303 27 L HN 0.580 nan 8.230 nan 0.000 0.411 28 L N 4.129 125.407 121.223 0.090 0.000 2.265 28 L HA 0.469 4.816 4.340 0.012 0.000 0.288 28 L C -0.687 176.220 176.870 0.062 0.000 1.058 28 L CA 0.069 54.951 54.840 0.070 0.000 0.809 28 L CB 1.352 43.440 42.059 0.048 0.000 1.179 28 L HN 0.308 nan 8.230 nan 0.000 0.429 29 V N 7.185 127.143 119.914 0.074 0.000 2.313 29 V HA 0.339 4.466 4.120 0.012 0.000 0.278 29 V C 0.161 176.261 176.094 0.011 0.000 1.017 29 V CA -0.527 61.806 62.300 0.056 0.000 0.823 29 V CB 1.064 32.972 31.823 0.143 0.000 1.010 29 V HN 0.620 nan 8.190 nan 0.000 0.443 30 L N 5.656 126.846 121.223 -0.055 0.000 2.290 30 L HA 0.479 4.826 4.340 0.012 0.000 0.284 30 L C -0.412 176.348 176.870 -0.183 0.000 1.078 30 L CA -0.335 54.452 54.840 -0.088 0.000 0.815 30 L CB 1.329 43.334 42.059 -0.090 0.000 1.162 30 L HN 0.472 nan 8.230 nan 0.000 0.435 31 L N 3.429 124.544 121.223 -0.179 0.000 2.305 31 L HA 0.703 5.050 4.340 0.012 0.000 0.284 31 L C 0.060 176.757 176.870 -0.289 0.000 1.013 31 L CA 0.092 54.759 54.840 -0.288 0.000 0.819 31 L CB 1.635 43.531 42.059 -0.271 0.000 1.227 31 L HN 0.497 nan 8.230 nan 0.000 0.417 32 G N 4.804 113.410 108.800 -0.323 0.000 2.487 32 G HA2 0.570 4.537 3.960 0.012 0.000 0.314 32 G HA3 0.570 4.537 3.960 0.012 0.000 0.314 32 G C -1.374 173.377 174.900 -0.247 0.000 1.267 32 G CA -0.414 44.516 45.100 -0.283 0.000 0.937 32 G HN 0.444 nan 8.290 nan 0.000 0.481 33 V N 2.904 122.652 119.914 -0.276 0.000 2.394 33 V HA 0.358 4.485 4.120 0.012 0.000 0.282 33 V C 0.113 176.153 176.094 -0.090 0.000 1.031 33 V CA -0.583 61.614 62.300 -0.172 0.000 0.881 33 V CB 1.193 32.921 31.823 -0.159 0.000 0.982 33 V HN 0.797 nan 8.190 nan 0.000 0.451 34 E N 2.837 123.020 120.200 -0.029 0.000 2.243 34 E HA 0.484 4.841 4.350 0.012 0.000 0.260 34 E C -0.754 175.868 176.600 0.037 0.000 0.985 34 E CA -1.066 55.351 56.400 0.027 0.000 0.858 34 E CB 1.791 31.512 29.700 0.036 0.000 1.210 34 E HN 0.509 nan 8.360 nan 0.000 0.411 35 K N 1.456 121.890 120.400 0.057 0.000 2.355 35 K HA -0.006 4.321 4.320 0.012 0.000 0.270 35 K C -0.120 176.501 176.600 0.035 0.000 1.003 35 K CA 0.230 56.547 56.287 0.050 0.000 0.957 35 K CB 0.384 32.918 32.500 0.057 0.000 0.939 35 K HN 0.485 nan 8.250 nan 0.000 0.482 36 E N -0.577 119.638 120.200 0.026 0.000 4.129 36 E HA -0.184 4.173 4.350 0.012 0.000 0.354 36 E C -0.685 175.923 176.600 0.013 0.000 0.673 36 E CA 0.924 57.336 56.400 0.019 0.000 1.347 36 E CB -1.150 28.563 29.700 0.023 0.000 1.722 36 E HN 0.682 nan 8.360 nan 0.000 0.410 37 D N 1.662 122.069 120.400 0.011 0.000 2.357 37 D HA 0.369 5.016 4.640 0.012 0.000 0.242 37 D C 0.884 177.180 176.300 -0.007 0.000 1.153 37 D CA 0.229 54.232 54.000 0.005 0.000 0.918 37 D CB 0.503 41.302 40.800 -0.001 0.000 1.181 37 D HN 0.326 nan 8.370 nan 0.000 0.435 38 N N -1.234 117.460 118.700 -0.011 0.000 3.106 38 N HA 0.231 4.978 4.740 0.012 0.000 0.253 38 N C 0.290 175.763 175.510 -0.062 0.000 1.506 38 N CA -0.747 52.276 53.050 -0.046 0.000 0.876 38 N CB 1.637 40.100 38.487 -0.040 0.000 1.452 38 N HN 0.033 nan 8.380 nan 0.000 0.542 39 R N 0.314 120.709 120.500 -0.175 0.000 2.127 39 R HA -0.174 4.173 4.340 0.012 0.000 0.238 39 R C 1.841 178.145 176.300 0.006 0.000 1.134 39 R CA 1.875 57.802 56.100 -0.288 0.000 0.975 39 R CB -0.224 29.715 30.300 -0.603 0.000 0.865 39 R HN 0.699 nan 8.270 nan 0.000 0.447 40 E N 1.349 121.551 120.200 0.004 0.000 2.072 40 E HA -0.200 4.157 4.350 0.012 0.000 0.191 40 E C 1.495 178.143 176.600 0.079 0.000 0.985 40 E CA 1.226 57.657 56.400 0.051 0.000 0.801 40 E CB 0.181 29.896 29.700 0.026 0.000 0.750 40 E HN 0.257 nan 8.360 nan 0.000 0.452 41 K N 0.142 120.582 120.400 0.066 0.000 2.097 41 K HA -0.077 4.250 4.320 0.012 0.000 0.205 41 K C 2.195 178.873 176.600 0.130 0.000 1.050 41 K CA 0.886 57.218 56.287 0.076 0.000 0.938 41 K CB -0.103 32.426 32.500 0.049 0.000 0.718 41 K HN 0.125 nan 8.250 nan 0.000 0.442 42 A N 2.256 125.187 122.820 0.186 0.000 1.877 42 A HA -0.228 4.099 4.320 0.012 0.000 0.216 42 A C 1.658 179.428 177.584 0.310 0.000 1.186 42 A CA 1.985 54.223 52.037 0.334 0.000 0.620 42 A CB -0.527 18.772 19.000 0.499 0.000 0.822 42 A HN 0.177 nan 8.150 nan 0.000 0.443 43 D N -0.481 120.077 120.400 0.264 0.000 2.116 43 D HA -0.189 4.458 4.640 0.012 0.000 0.193 43 D C 1.878 178.238 176.300 0.100 0.000 0.998 43 D CA 1.771 55.860 54.000 0.148 0.000 0.836 43 D CB -0.282 40.600 40.800 0.137 0.000 0.951 43 D HN 0.630 nan 8.370 nan 0.000 0.449 44 K N 0.083 120.548 120.400 0.110 0.000 2.057 44 K HA -0.126 4.201 4.320 0.012 0.000 0.206 44 K C 2.114 178.778 176.600 0.106 0.000 1.050 44 K CA 0.562 56.902 56.287 0.088 0.000 0.935 44 K CB -0.141 32.404 32.500 0.075 0.000 0.715 44 K HN 0.005 nan 8.250 nan 0.000 0.439 45 L N 0.856 122.173 121.223 0.157 0.000 2.109 45 L HA -0.003 4.344 4.340 0.012 0.000 0.207 45 L C 2.171 179.212 176.870 0.286 0.000 1.086 45 L CA 1.848 56.807 54.840 0.199 0.000 0.760 45 L CB -0.574 41.605 42.059 0.199 0.000 0.910 45 L HN 0.216 nan 8.230 nan 0.000 0.437 46 A N -0.687 122.282 122.820 0.249 0.000 1.902 46 A HA -0.280 4.047 4.320 0.012 0.000 0.217 46 A C 2.319 179.880 177.584 -0.038 0.000 1.181 46 A CA 1.821 53.805 52.037 -0.087 0.000 0.623 46 A CB -0.742 18.012 19.000 -0.409 0.000 0.818 46 A HN 0.623 nan 8.150 nan 0.000 0.443 47 E N -0.186 120.018 120.200 0.005 0.000 2.077 47 E HA -0.252 4.105 4.350 0.012 0.000 0.193 47 E C 2.051 178.686 176.600 0.059 0.000 0.989 47 E CA 1.562 57.971 56.400 0.016 0.000 0.800 47 E CB -0.148 29.567 29.700 0.024 0.000 0.746 47 E HN 0.618 nan 8.360 nan 0.000 0.452 48 K N -0.019 120.433 120.400 0.086 0.000 2.026 48 K HA -0.122 4.205 4.320 0.012 0.000 0.208 48 K C 2.094 178.776 176.600 0.138 0.000 1.048 48 K CA 1.402 57.760 56.287 0.119 0.000 0.929 48 K CB 0.017 32.565 32.500 0.080 0.000 0.713 48 K HN 0.035 nan 8.250 nan 0.000 0.439 49 V N 1.556 121.536 119.914 0.111 0.000 2.295 49 V HA -0.246 3.881 4.120 0.012 0.000 0.246 49 V C 2.205 178.382 176.094 0.139 0.000 1.049 49 V CA 1.606 63.981 62.300 0.126 0.000 1.024 49 V CB -0.338 31.593 31.823 0.180 0.000 0.648 49 V HN 0.327 nan 8.190 nan 0.000 0.447 50 L N -0.034 121.236 121.223 0.079 0.000 2.275 50 L HA -0.118 4.229 4.340 0.012 0.000 0.215 50 L C 1.593 178.512 176.870 0.082 0.000 1.119 50 L CA 1.534 56.407 54.840 0.054 0.000 0.790 50 L CB -0.409 41.642 42.059 -0.014 0.000 0.919 50 L HN 0.438 nan 8.230 nan 0.000 0.443 51 N N -2.767 115.997 118.700 0.108 0.000 2.171 51 N HA 0.032 4.779 4.740 0.012 0.000 0.212 51 N C -0.305 175.276 175.510 0.118 0.000 1.184 51 N CA -0.303 52.802 53.050 0.091 0.000 0.888 51 N CB 0.376 38.897 38.487 0.056 0.000 1.038 51 N HN 0.053 nan 8.380 nan 0.000 0.517 52 Y N 1.724 122.043 120.300 0.032 0.000 2.511 52 Y HA 0.126 4.683 4.550 0.011 0.000 0.332 52 Y C 0.271 176.184 175.900 0.021 0.000 1.177 52 Y CA -0.224 57.872 58.100 -0.007 0.000 1.422 52 Y CB 0.410 38.851 38.460 -0.031 0.000 1.271 52 Y HN -0.140 nan 8.280 nan 0.000 0.550 53 R N 6.127 126.396 120.500 -0.386 0.000 2.272 53 R HA 0.210 4.557 4.340 0.012 0.000 0.334 53 R C 0.363 176.599 176.300 -0.105 0.000 1.117 53 R CA 0.350 56.334 56.100 -0.193 0.000 0.966 53 R CB -0.465 29.675 30.300 -0.266 0.000 1.049 53 R HN 0.867 nan 8.270 nan 0.000 0.477 54 I N 1.138 121.756 120.570 0.079 0.000 4.779 54 I HA 0.281 4.458 4.170 0.012 0.000 0.339 54 I C -0.839 175.178 176.117 -0.166 0.000 1.293 54 I CA -0.117 61.214 61.300 0.052 0.000 1.324 54 I CB 0.575 38.641 38.000 0.110 0.000 1.424 54 I HN 0.287 nan 8.210 nan 0.000 0.489 55 F N 0.918 120.921 119.950 0.090 0.000 2.432 55 F HA 0.431 4.962 4.527 0.007 0.000 0.329 55 F C 0.896 176.724 175.800 0.046 0.000 1.076 55 F CA -0.565 57.475 58.000 0.067 0.000 1.018 55 F CB 1.548 40.579 39.000 0.051 0.000 1.201 55 F HN -0.242 nan 8.300 nan 0.000 0.489 56 S N 1.354 117.183 115.700 0.215 0.000 2.548 56 S HA 0.197 4.674 4.470 0.012 0.000 0.277 56 S C -0.409 174.263 174.600 0.119 0.000 1.315 56 S CA -0.957 57.320 58.200 0.129 0.000 1.050 56 S CB 0.406 63.664 63.200 0.098 0.000 0.918 56 S HN 0.576 nan 8.310 nan 0.000 0.497 57 D N 0.996 121.442 120.400 0.078 0.000 2.469 57 D HA 0.074 4.721 4.640 0.012 0.000 0.278 57 D C 1.079 177.405 176.300 0.043 0.000 1.231 57 D CA -0.724 53.309 54.000 0.055 0.000 1.075 57 D CB 0.023 40.845 40.800 0.038 0.000 1.121 57 D HN 0.631 nan 8.370 nan 0.000 0.571 58 E N -1.214 119.004 120.200 0.030 0.000 2.510 58 E HA -0.148 4.208 4.350 0.012 0.000 0.202 58 E C 0.158 176.771 176.600 0.023 0.000 1.072 58 E CA 0.558 56.972 56.400 0.024 0.000 0.883 58 E CB -0.489 29.220 29.700 0.016 0.000 0.818 58 E HN 0.261 nan 8.360 nan 0.000 0.548 59 N N 0.653 119.368 118.700 0.025 0.000 2.170 59 N HA 0.024 4.771 4.740 0.012 0.000 0.222 59 N C -0.711 174.813 175.510 0.025 0.000 1.218 59 N CA 0.271 53.334 53.050 0.021 0.000 0.889 59 N CB 0.915 39.412 38.487 0.017 0.000 1.083 59 N HN 0.056 nan 8.380 nan 0.000 0.520 60 D N 0.455 120.874 120.400 0.033 0.000 3.099 60 D HA -0.131 4.516 4.640 0.012 0.000 0.213 60 D C -0.539 175.781 176.300 0.034 0.000 1.121 60 D CA 0.981 55.002 54.000 0.035 0.000 0.951 60 D CB -0.698 40.119 40.800 0.028 0.000 1.102 60 D HN 0.229 nan 8.370 nan 0.000 0.423 61 K N 0.121 120.542 120.400 0.034 0.000 2.130 61 K HA 0.392 4.719 4.320 0.012 0.000 0.268 61 K C 0.448 177.072 176.600 0.040 0.000 0.983 61 K CA -0.706 55.599 56.287 0.030 0.000 0.893 61 K CB 1.145 33.658 32.500 0.021 0.000 1.066 61 K HN 0.121 nan 8.250 nan 0.000 0.450 62 M N 4.043 123.666 119.600 0.038 0.000 3.042 62 M HA 0.011 4.498 4.480 0.012 0.000 0.283 62 M C -0.348 175.965 176.300 0.021 0.000 1.473 62 M CA 0.729 56.056 55.300 0.045 0.000 1.583 62 M CB -0.707 31.926 32.600 0.056 0.000 1.221 62 M HN 0.593 nan 8.290 nan 0.000 0.518 63 N N 1.738 120.461 118.700 0.039 0.000 2.239 63 N HA 0.160 4.907 4.740 0.012 0.000 0.208 63 N C -0.968 174.564 175.510 0.036 0.000 1.200 63 N CA -0.304 52.757 53.050 0.019 0.000 0.895 63 N CB 0.810 39.308 38.487 0.018 0.000 1.085 63 N HN 0.350 nan 8.380 nan 0.000 0.500 64 L N 1.535 122.816 121.223 0.097 0.000 2.334 64 L HA 0.335 4.682 4.340 0.012 0.000 0.275 64 L C 0.079 177.068 176.870 0.198 0.000 1.036 64 L CA -0.770 54.139 54.840 0.116 0.000 0.807 64 L CB 1.119 43.248 42.059 0.117 0.000 1.231 64 L HN 0.175 nan 8.230 nan 0.000 0.438 65 N N 0.320 119.101 118.700 0.134 0.000 2.447 65 N HA 0.222 4.969 4.740 0.012 0.000 0.271 65 N C 0.620 176.209 175.510 0.133 0.000 1.226 65 N CA -0.720 52.446 53.050 0.192 0.000 0.980 65 N CB 0.369 38.918 38.487 0.103 0.000 1.206 65 N HN 0.257 nan 8.380 nan 0.000 0.558 66 V N -0.157 119.853 119.914 0.161 0.000 2.594 66 V HA -0.236 3.891 4.120 0.012 0.000 0.253 66 V C 1.873 177.858 176.094 -0.183 0.000 1.069 66 V CA 1.894 64.125 62.300 -0.114 0.000 1.082 66 V CB -0.850 31.050 31.823 0.128 0.000 0.680 66 V HN 0.657 nan 8.190 nan 0.000 0.469 67 Q N -0.841 118.913 119.800 -0.077 0.000 2.049 67 Q HA -0.221 4.126 4.340 0.012 0.000 0.198 67 Q C 2.272 178.211 176.000 -0.101 0.000 0.971 67 Q CA 1.862 57.615 55.803 -0.082 0.000 0.833 67 Q CB -0.203 28.507 28.738 -0.046 0.000 0.896 67 Q HN 0.684 nan 8.270 nan 0.000 0.434 68 Q N 0.245 119.996 119.800 -0.082 0.000 2.170 68 Q HA -0.077 4.270 4.340 0.012 0.000 0.203 68 Q C 1.799 177.728 176.000 -0.118 0.000 0.976 68 Q CA 1.210 56.969 55.803 -0.073 0.000 0.858 68 Q CB -0.095 28.623 28.738 -0.033 0.000 0.907 68 Q HN 0.339 nan 8.270 nan 0.000 0.433 69 A N 0.293 122.977 122.820 -0.226 0.000 2.235 69 A HA -0.075 4.252 4.320 0.012 0.000 0.208 69 A C 0.268 177.672 177.584 -0.300 0.000 1.172 69 A CA 0.144 51.978 52.037 -0.339 0.000 0.786 69 A CB 0.211 18.707 19.000 -0.839 0.000 0.804 69 A HN 0.285 nan 8.150 nan 0.000 0.479 70 Q N -1.653 118.013 119.800 -0.224 0.000 2.478 70 Q HA -0.169 4.178 4.340 0.012 0.000 0.286 70 Q C 0.438 176.333 176.000 -0.175 0.000 1.299 70 Q CA 0.912 56.621 55.803 -0.157 0.000 0.826 70 Q CB -2.380 26.293 28.738 -0.108 0.000 1.199 70 Q HN 0.808 nan 8.270 nan 0.000 0.451 71 G N -0.340 108.317 108.800 -0.239 0.000 2.753 71 G HA2 0.644 4.611 3.960 0.012 0.000 0.285 71 G HA3 0.644 4.611 3.960 0.012 0.000 0.285 71 G C -0.408 174.439 174.900 -0.088 0.000 1.344 71 G CA -0.500 44.490 45.100 -0.182 0.000 1.050 71 G HN 0.126 nan 8.290 nan 0.000 0.532 72 E N -1.524 118.659 120.200 -0.029 0.000 2.378 72 E HA 0.566 4.923 4.350 0.012 0.000 0.265 72 E C -0.992 175.631 176.600 0.038 0.000 0.932 72 E CA -0.671 55.727 56.400 -0.004 0.000 0.795 72 E CB 2.593 32.295 29.700 0.003 0.000 1.296 72 E HN 0.191 nan 8.360 nan 0.000 0.438 73 L N 1.678 122.921 121.223 0.033 0.000 2.346 73 L HA 0.493 4.840 4.340 0.012 0.000 0.274 73 L C -1.127 175.780 176.870 0.062 0.000 1.007 73 L CA -1.105 53.774 54.840 0.065 0.000 0.818 73 L CB 1.279 43.372 42.059 0.057 0.000 1.284 73 L HN 0.271 nan 8.230 nan 0.000 0.424 74 L N 4.657 125.929 121.223 0.082 0.000 2.316 74 L HA 0.543 4.890 4.340 0.012 0.000 0.280 74 L C -0.684 176.249 176.870 0.106 0.000 1.006 74 L CA 0.029 54.917 54.840 0.079 0.000 0.836 74 L CB 0.977 43.078 42.059 0.070 0.000 1.221 74 L HN 0.366 nan 8.230 nan 0.000 0.418 75 I N 5.908 126.555 120.570 0.128 0.000 2.321 75 I HA 0.480 4.657 4.170 0.012 0.000 0.291 75 I C -0.719 175.547 176.117 0.248 0.000 0.998 75 I CA -0.737 60.676 61.300 0.189 0.000 1.227 75 I CB 1.583 39.714 38.000 0.218 0.000 1.368 75 I HN 0.260 nan 8.210 nan 0.000 0.466 76 V N 4.732 124.768 119.914 0.205 0.000 2.577 76 V HA 0.240 4.367 4.120 0.012 0.000 0.303 76 V C 0.127 176.264 176.094 0.072 0.000 1.042 76 V CA -0.693 61.706 62.300 0.164 0.000 0.872 76 V CB 1.977 33.841 31.823 0.068 0.000 0.998 76 V HN 0.790 nan 8.190 nan 0.000 0.423 77 S N 3.454 119.110 115.700 -0.074 0.000 2.516 77 S HA 0.303 4.780 4.470 0.012 0.000 0.282 77 S C -0.320 174.165 174.600 -0.191 0.000 1.286 77 S CA 0.013 58.051 58.200 -0.270 0.000 1.066 77 S CB 0.434 63.265 63.200 -0.615 0.000 0.884 77 S HN 0.779 nan 8.310 nan 0.000 0.491 78 Q N 4.625 124.312 119.800 -0.188 0.000 2.533 78 Q HA 0.389 4.736 4.340 0.012 0.000 0.251 78 Q C -0.682 175.266 176.000 -0.088 0.000 0.966 78 Q CA -0.311 55.436 55.803 -0.094 0.000 0.714 78 Q CB 0.147 28.842 28.738 -0.073 0.000 1.284 78 Q HN 0.731 nan 8.270 nan 0.000 0.478 79 F N 0.358 120.244 119.950 -0.105 0.000 2.365 79 F HA -0.112 4.421 4.527 0.010 0.000 0.300 79 F C 2.145 178.005 175.800 0.099 0.000 1.090 79 F CA 1.784 59.752 58.000 -0.054 0.000 1.408 79 F CB 0.272 39.165 39.000 -0.178 0.000 1.060 79 F HN 0.653 nan 8.300 nan 0.000 0.534 80 T N -2.155 112.570 114.554 0.285 0.000 3.035 80 T HA -0.106 4.251 4.350 0.012 0.000 0.268 80 T C 1.905 176.785 174.700 0.299 0.000 1.109 80 T CA 0.743 63.075 62.100 0.388 0.000 1.119 80 T CB -0.631 68.397 68.868 0.267 0.000 0.900 80 T HN 0.293 nan 8.240 nan 0.000 0.503 81 L N 0.514 121.849 121.223 0.187 0.000 2.201 81 L HA 0.122 4.469 4.340 0.012 0.000 0.212 81 L C 3.054 180.094 176.870 0.283 0.000 1.105 81 L CA 1.100 56.058 54.840 0.198 0.000 0.775 81 L CB -0.605 41.371 42.059 -0.137 0.000 0.913 81 L HN 0.386 nan 8.230 nan 0.000 0.440 82 A N 0.076 123.025 122.820 0.215 0.000 2.238 82 A HA 0.357 4.684 4.320 0.012 0.000 0.208 82 A C 1.307 179.001 177.584 0.183 0.000 1.177 82 A CA 0.362 52.523 52.037 0.207 0.000 0.804 82 A CB -0.411 18.694 19.000 0.176 0.000 0.823 82 A HN 0.270 nan 8.150 nan 0.000 0.482 83 A N 0.207 123.111 122.820 0.139 0.000 2.466 83 A HA 0.345 4.672 4.320 0.012 0.000 0.238 83 A C 0.002 177.498 177.584 -0.146 0.000 1.074 83 A CA -0.058 51.853 52.037 -0.211 0.000 0.774 83 A CB 0.112 18.887 19.000 -0.376 0.000 1.015 83 A HN 0.350 nan 8.150 nan 0.000 0.498 84 D N 0.654 120.915 120.400 -0.232 0.000 2.232 84 D HA 0.342 4.989 4.640 0.012 0.000 0.242 84 D C 0.669 176.867 176.300 -0.171 0.000 1.093 84 D CA 0.516 54.429 54.000 -0.145 0.000 0.845 84 D CB 1.129 41.861 40.800 -0.112 0.000 1.124 84 D HN 0.544 nan 8.370 nan 0.000 0.467 85 T N 0.504 114.984 114.554 -0.123 0.000 3.145 85 T HA 0.059 4.416 4.350 0.012 0.000 0.281 85 T C 1.143 175.793 174.700 -0.084 0.000 1.003 85 T CA -0.378 61.658 62.100 -0.108 0.000 0.901 85 T CB 0.544 69.358 68.868 -0.090 0.000 1.112 85 T HN 0.169 nan 8.240 nan 0.000 0.535 86 Q N 1.896 121.648 119.800 -0.080 0.000 2.046 86 Q HA 0.158 4.505 4.340 0.012 0.000 0.200 86 Q C 0.458 176.427 176.000 -0.053 0.000 0.975 86 Q CA 1.267 57.032 55.803 -0.065 0.000 0.836 86 Q CB -0.008 28.695 28.738 -0.059 0.000 0.896 86 Q HN 0.616 nan 8.270 nan 0.000 0.428 87 K N -0.400 119.969 120.400 -0.052 0.000 2.156 87 K HA 0.496 4.822 4.320 0.012 0.000 0.254 87 K C 0.339 176.916 176.600 -0.039 0.000 0.950 87 K CA 0.104 56.367 56.287 -0.041 0.000 0.849 87 K CB 1.822 34.302 32.500 -0.035 0.000 1.100 87 K HN 0.214 nan 8.250 nan 0.000 0.434 88 G N 0.984 109.766 108.800 -0.030 0.000 2.601 88 G HA2 -0.285 3.682 3.960 0.012 0.000 0.252 88 G HA3 -0.285 3.682 3.960 0.012 0.000 0.252 88 G C 0.077 174.961 174.900 -0.027 0.000 1.294 88 G CA -0.320 44.765 45.100 -0.026 0.000 0.912 88 G HN 0.541 nan 8.290 nan 0.000 0.574 89 L N 0.001 121.211 121.223 -0.022 0.000 3.184 89 L HA 0.414 4.761 4.340 0.012 0.000 0.283 89 L C 0.982 177.843 176.870 -0.015 0.000 1.218 89 L CA -0.143 54.686 54.840 -0.018 0.000 1.028 89 L CB 0.506 42.558 42.059 -0.011 0.000 1.400 89 L HN 0.507 nan 8.230 nan 0.000 0.591 90 R N 2.005 122.492 120.500 -0.022 0.000 2.561 90 R HA 0.461 4.807 4.340 0.012 0.000 0.297 90 R C -2.510 173.758 176.300 -0.054 0.000 0.969 90 R CA -1.400 54.691 56.100 -0.015 0.000 0.879 90 R CB 2.052 32.353 30.300 0.001 0.000 1.178 90 R HN -0.187 nan 8.270 nan 0.000 0.445 91 P HA 0.063 nan 4.420 nan 0.000 0.272 91 P C -1.004 176.080 177.300 -0.360 0.000 1.223 91 P CA -0.277 62.671 63.100 -0.253 0.000 0.784 91 P CB 1.540 33.068 31.700 -0.288 0.000 0.923 92 S N 0.449 115.834 115.700 -0.526 0.000 2.536 92 S HA 0.616 5.093 4.470 0.012 0.000 0.298 92 S C -0.828 173.375 174.600 -0.662 0.000 1.083 92 S CA -0.648 57.328 58.200 -0.373 0.000 0.995 92 S CB 0.362 63.463 63.200 -0.165 0.000 1.058 92 S HN 0.268 nan 8.310 nan 0.000 0.488 93 F N 2.385 122.358 119.950 0.038 0.000 2.881 93 F HA 0.240 4.773 4.527 0.010 0.000 0.343 93 F C 1.947 177.782 175.800 0.057 0.000 1.233 93 F CA -0.405 57.630 58.000 0.059 0.000 1.262 93 F CB 0.236 39.276 39.000 0.066 0.000 0.980 93 F HN 0.657 nan 8.300 nan 0.000 0.506 94 S N -0.454 115.316 115.700 0.118 0.000 2.419 94 S HA -0.182 4.295 4.470 0.012 0.000 0.233 94 S C 1.604 176.267 174.600 0.105 0.000 1.016 94 S CA 1.024 59.284 58.200 0.099 0.000 0.974 94 S CB -0.237 62.994 63.200 0.051 0.000 0.786 94 S HN 0.467 nan 8.310 nan 0.000 0.492 95 K N 1.356 121.821 120.400 0.110 0.000 2.404 95 K HA 0.217 4.544 4.320 0.012 0.000 0.194 95 K C 1.006 177.690 176.600 0.140 0.000 1.023 95 K CA 0.183 56.532 56.287 0.104 0.000 1.094 95 K CB 0.069 32.619 32.500 0.083 0.000 0.841 95 K HN 0.439 nan 8.250 nan 0.000 0.523 96 G N 1.398 110.326 108.800 0.213 0.000 2.398 96 G HA2 0.327 4.294 3.960 0.012 0.000 0.246 96 G HA3 0.327 4.294 3.960 0.012 0.000 0.246 96 G C -0.185 174.840 174.900 0.208 0.000 1.289 96 G CA -0.421 44.835 45.100 0.260 0.000 0.869 96 G HN 0.222 nan 8.290 nan 0.000 0.543 97 A N 2.061 124.989 122.820 0.180 0.000 2.332 97 A HA 0.620 4.947 4.320 0.012 0.000 0.258 97 A C 1.118 178.858 177.584 0.259 0.000 1.087 97 A CA 0.182 52.312 52.037 0.156 0.000 0.802 97 A CB 0.231 19.279 19.000 0.080 0.000 1.042 97 A HN 1.706 nan 8.150 nan 0.000 0.489 98 S N 1.762 117.570 115.700 0.179 0.000 2.573 98 S HA 0.198 4.675 4.470 0.012 0.000 0.277 98 S C -1.467 173.293 174.600 0.265 0.000 1.346 98 S CA -0.263 58.039 58.200 0.171 0.000 1.034 98 S CB 0.217 63.474 63.200 0.096 0.000 0.879 98 S HN 0.573 nan 8.310 nan 0.000 0.528 99 P HA -0.150 nan 4.420 nan 0.000 0.218 99 P C 1.450 178.870 177.300 0.199 0.000 1.148 99 P CA 1.835 65.176 63.100 0.402 0.000 0.822 99 P CB -0.331 31.507 31.700 0.230 0.000 0.784 100 A N 0.364 123.235 122.820 0.085 0.000 1.877 100 A HA -0.137 4.190 4.320 0.012 0.000 0.216 100 A C 2.416 179.983 177.584 -0.028 0.000 1.186 100 A CA 1.248 53.282 52.037 -0.004 0.000 0.620 100 A CB -1.591 17.414 19.000 0.007 0.000 0.822 100 A HN 0.151 nan 8.150 nan 0.000 0.443 101 L N -0.896 120.340 121.223 0.021 0.000 2.056 101 L HA -0.126 4.221 4.340 0.012 0.000 0.207 101 L C 2.902 179.774 176.870 0.003 0.000 1.078 101 L CA 1.386 56.231 54.840 0.009 0.000 0.749 101 L CB -0.526 41.551 42.059 0.030 0.000 0.901 101 L HN 0.446 nan 8.230 nan 0.000 0.433 102 A N -0.067 122.782 122.820 0.049 0.000 1.902 102 A HA -0.281 4.046 4.320 0.012 0.000 0.217 102 A C 2.078 179.622 177.584 -0.067 0.000 1.181 102 A CA 1.959 54.010 52.037 0.024 0.000 0.623 102 A CB -0.895 18.160 19.000 0.091 0.000 0.818 102 A HN 0.625 nan 8.150 nan 0.000 0.443 103 N N -0.379 118.071 118.700 -0.417 0.000 2.142 103 N HA -0.211 4.536 4.740 0.012 0.000 0.186 103 N C 1.887 177.299 175.510 -0.164 0.000 1.023 103 N CA 1.536 54.118 53.050 -0.779 0.000 0.852 103 N CB -0.177 37.575 38.487 -1.226 0.000 0.998 103 N HN 0.721 nan 8.380 nan 0.000 0.424 104 E N 0.824 120.960 120.200 -0.106 0.000 2.031 104 E HA -0.163 4.194 4.350 0.012 0.000 0.193 104 E C 2.189 178.832 176.600 0.073 0.000 0.994 104 E CA 0.952 57.344 56.400 -0.014 0.000 0.800 104 E CB -0.117 29.565 29.700 -0.031 0.000 0.752 104 E HN 0.397 nan 8.360 nan 0.000 0.447 105 L N 0.283 121.551 121.223 0.074 0.000 2.291 105 L HA -0.120 4.227 4.340 0.012 0.000 0.214 105 L C 2.514 179.529 176.870 0.241 0.000 1.120 105 L CA 0.785 55.715 54.840 0.149 0.000 0.799 105 L CB -0.482 41.623 42.059 0.076 0.000 0.925 105 L HN 0.316 nan 8.230 nan 0.000 0.446 106 Y N 1.191 121.524 120.300 0.055 0.000 2.133 106 Y HA -0.207 4.349 4.550 0.009 0.000 0.287 106 Y C 2.550 178.540 175.900 0.149 0.000 1.134 106 Y CA 1.488 59.638 58.100 0.083 0.000 1.133 106 Y CB -0.095 38.412 38.460 0.079 0.000 0.987 106 Y HN 0.046 nan 8.280 nan 0.000 0.502 107 E N -0.436 119.754 120.200 -0.016 0.000 2.110 107 E HA -0.254 4.103 4.350 0.012 0.000 0.193 107 E C 2.063 178.644 176.600 -0.031 0.000 0.988 107 E CA 1.513 57.823 56.400 -0.150 0.000 0.804 107 E CB -0.814 28.877 29.700 -0.015 0.000 0.745 107 E HN 0.729 nan 8.360 nan 0.000 0.458 108 Y N 0.165 120.453 120.300 -0.020 0.000 2.200 108 Y HA -0.238 4.319 4.550 0.012 0.000 0.290 108 Y C 2.218 178.132 175.900 0.024 0.000 1.137 108 Y CA 1.557 59.657 58.100 0.001 0.000 1.163 108 Y CB -0.383 38.093 38.460 0.026 0.000 0.988 108 Y HN 0.021 nan 8.280 nan 0.000 0.518 109 F N 0.353 120.267 119.950 -0.059 0.000 2.134 109 F HA -0.246 4.287 4.527 0.009 0.000 0.299 109 F C 1.938 177.611 175.800 -0.212 0.000 1.097 109 F CA 1.812 59.737 58.000 -0.125 0.000 1.264 109 F CB -0.457 38.534 39.000 -0.014 0.000 1.001 109 F HN 0.047 nan 8.300 nan 0.000 0.479 110 I N 0.346 120.849 120.570 -0.112 0.000 2.163 110 I HA -0.358 3.819 4.170 0.012 0.000 0.243 110 I C 2.605 178.550 176.117 -0.287 0.000 1.085 110 I CA 1.913 63.079 61.300 -0.223 0.000 1.347 110 I CB -0.714 37.135 38.000 -0.251 0.000 1.044 110 I HN 0.317 nan 8.210 nan 0.000 0.408 111 Q N 1.151 120.774 119.800 -0.295 0.000 2.084 111 Q HA -0.263 4.084 4.340 0.012 0.000 0.202 111 Q C 2.329 178.115 176.000 -0.356 0.000 0.978 111 Q CA 1.543 57.171 55.803 -0.292 0.000 0.844 111 Q CB -0.035 28.536 28.738 -0.280 0.000 0.898 111 Q HN 0.232 nan 8.270 nan 0.000 0.426 112 K N 0.616 120.710 120.400 -0.511 0.000 2.057 112 K HA -0.142 4.185 4.320 0.012 0.000 0.207 112 K C 2.247 178.614 176.600 -0.388 0.000 1.049 112 K CA 1.428 57.436 56.287 -0.466 0.000 0.931 112 K CB -0.549 31.627 32.500 -0.541 0.000 0.714 112 K HN 0.600 nan 8.250 nan 0.000 0.440 113 C N -0.508 118.501 119.300 -0.485 0.000 2.440 113 C HA 0.170 4.637 4.460 0.012 0.000 0.278 113 C C 2.689 177.531 174.990 -0.246 0.000 1.295 113 C CA 0.503 59.283 59.018 -0.398 0.000 1.738 113 C CB -1.231 26.220 27.740 -0.481 0.000 1.987 113 C HN 0.360 nan 8.230 nan 0.000 0.492 114 A N 1.195 123.879 122.820 -0.227 0.000 2.125 114 A HA -0.113 4.214 4.320 0.012 0.000 0.219 114 A C 2.103 179.607 177.584 -0.133 0.000 1.156 114 A CA 1.579 53.522 52.037 -0.155 0.000 0.671 114 A CB -0.722 18.194 19.000 -0.139 0.000 0.794 114 A HN 0.780 nan 8.150 nan 0.000 0.459 115 E N -0.445 119.664 120.200 -0.152 0.000 2.204 115 E HA -0.150 4.207 4.350 0.012 0.000 0.195 115 E C 1.271 177.813 176.600 -0.097 0.000 0.990 115 E CA 0.996 57.326 56.400 -0.118 0.000 0.821 115 E CB 0.033 29.658 29.700 -0.125 0.000 0.750 115 E HN 0.420 nan 8.360 nan 0.000 0.477 116 K N -0.557 119.780 120.400 -0.105 0.000 2.412 116 K HA 0.242 4.569 4.320 0.012 0.000 0.202 116 K C 0.000 176.555 176.600 -0.076 0.000 1.102 116 K CA -0.043 56.194 56.287 -0.083 0.000 1.027 116 K CB 1.175 33.626 32.500 -0.082 0.000 0.931 116 K HN -0.029 nan 8.250 nan 0.000 0.557 117 L N 1.196 122.368 121.223 -0.084 0.000 2.582 117 L HA 0.373 4.720 4.340 0.012 0.000 0.257 117 L C -2.833 173.995 176.870 -0.069 0.000 0.974 117 L CA -1.736 53.061 54.840 -0.072 0.000 0.851 117 L CB 2.424 44.441 42.059 -0.069 0.000 1.424 117 L HN -0.176 nan 8.230 nan 0.000 0.412 118 P HA 0.258 nan 4.420 nan 0.000 0.271 118 P C -1.255 176.021 177.300 -0.040 0.000 1.226 118 P CA -0.016 63.057 63.100 -0.046 0.000 0.765 118 P CB 0.932 32.611 31.700 -0.036 0.000 0.835 119 V N 0.372 120.260 119.914 -0.043 0.000 2.876 119 V HA 0.791 4.918 4.120 0.012 0.000 0.312 119 V C -0.406 175.678 176.094 -0.017 0.000 1.085 119 V CA -0.685 61.597 62.300 -0.031 0.000 0.945 119 V CB 2.146 33.935 31.823 -0.057 0.000 1.017 119 V HN 0.454 nan 8.190 nan 0.000 0.428 120 S N 1.406 117.110 115.700 0.007 0.000 2.671 120 S HA 0.953 5.430 4.470 0.012 0.000 0.299 120 S C -0.152 174.473 174.600 0.041 0.000 1.116 120 S CA -0.112 58.100 58.200 0.019 0.000 0.912 120 S CB 2.134 65.350 63.200 0.026 0.000 1.130 120 S HN 1.439 nan 8.310 nan 0.000 0.501 121 T N -1.691 112.898 114.554 0.059 0.000 2.841 121 T HA 0.802 5.159 4.350 0.012 0.000 0.296 121 T C 0.308 175.091 174.700 0.137 0.000 1.166 121 T CA -0.515 61.651 62.100 0.110 0.000 1.007 121 T CB 1.203 70.133 68.868 0.103 0.000 1.253 121 T HN 0.658 nan 8.240 nan 0.000 0.511 122 G N -0.591 108.332 108.800 0.205 0.000 2.714 122 G HA2 0.567 4.534 3.960 0.012 0.000 0.197 122 G HA3 0.567 4.534 3.960 0.012 0.000 0.197 122 G C -0.879 174.148 174.900 0.211 0.000 1.449 122 G CA -0.616 44.580 45.100 0.159 0.000 1.065 122 G HN 0.921 nan 8.290 nan 0.000 0.575 123 Q N -1.084 118.809 119.800 0.154 0.000 2.356 123 Q HA 0.463 4.810 4.340 0.012 0.000 0.270 123 Q C -1.576 174.486 176.000 0.104 0.000 1.058 123 Q CA -0.854 55.053 55.803 0.173 0.000 0.802 123 Q CB 2.111 30.914 28.738 0.107 0.000 1.303 123 Q HN 0.351 nan 8.270 nan 0.000 0.444 124 F N 3.327 123.271 119.950 -0.010 0.000 2.518 124 F HA 0.330 4.865 4.527 0.013 0.000 0.359 124 F C 0.775 176.541 175.800 -0.056 0.000 1.118 124 F CA 1.223 59.124 58.000 -0.165 0.000 1.287 124 F CB 0.659 39.581 39.000 -0.129 0.000 1.132 124 F HN 0.882 nan 8.300 nan 0.000 0.587 125 A N 3.780 126.157 122.820 -0.738 0.000 2.640 125 A HA 0.099 4.425 4.320 0.012 0.000 0.300 125 A C -0.033 177.450 177.584 -0.169 0.000 1.499 125 A CA 0.903 52.674 52.037 -0.443 0.000 0.759 125 A CB -2.205 16.640 19.000 -0.258 0.000 1.048 125 A HN 1.841 nan 8.150 nan 0.000 0.450 126 A N -0.457 122.279 122.820 -0.140 0.000 2.401 126 A HA 0.671 4.998 4.320 0.012 0.000 0.310 126 A C -0.380 177.156 177.584 -0.080 0.000 1.075 126 A CA 0.106 52.102 52.037 -0.068 0.000 0.746 126 A CB 0.810 19.799 19.000 -0.019 0.000 1.277 126 A HN 0.894 nan 8.150 nan 0.000 0.425 127 D N 1.378 121.743 120.400 -0.058 0.000 2.343 127 D HA 0.462 5.108 4.640 0.012 0.000 0.255 127 D C -0.260 176.021 176.300 -0.033 0.000 1.187 127 D CA 0.699 54.668 54.000 -0.051 0.000 0.875 127 D CB 0.132 40.908 40.800 -0.041 0.000 1.136 127 D HN 0.381 nan 8.370 nan 0.000 0.469 128 M N 2.580 122.162 119.600 -0.031 0.000 2.465 128 M HA 0.296 4.783 4.480 0.012 0.000 0.316 128 M C -0.829 175.467 176.300 -0.007 0.000 1.121 128 M CA -1.013 54.278 55.300 -0.014 0.000 0.934 128 M CB 2.272 34.865 32.600 -0.011 0.000 1.692 128 M HN 0.132 nan 8.290 nan 0.000 0.444 129 Q N 2.136 121.937 119.800 0.001 0.000 2.398 129 Q HA 0.441 4.788 4.340 0.012 0.000 0.251 129 Q C -1.089 174.916 176.000 0.009 0.000 0.999 129 Q CA -0.187 55.618 55.803 0.004 0.000 0.874 129 Q CB 1.274 30.015 28.738 0.004 0.000 1.215 129 Q HN 0.479 nan 8.270 nan 0.000 0.470 130 V N 2.434 122.355 119.914 0.010 0.000 2.318 130 V HA 0.404 4.531 4.120 0.012 0.000 0.271 130 V C -0.152 175.952 176.094 0.017 0.000 1.030 130 V CA -0.480 61.830 62.300 0.016 0.000 0.844 130 V CB 1.115 32.948 31.823 0.017 0.000 1.015 130 V HN 0.633 nan 8.190 nan 0.000 0.460 131 S N 6.511 122.222 115.700 0.019 0.000 2.525 131 S HA 0.904 5.381 4.470 0.012 0.000 0.290 131 S C -0.359 174.254 174.600 0.022 0.000 1.152 131 S CA -0.568 57.642 58.200 0.018 0.000 1.072 131 S CB 1.348 64.558 63.200 0.016 0.000 1.027 131 S HN 0.704 nan 8.310 nan 0.000 0.500 132 L N -0.426 120.809 121.223 0.020 0.000 2.671 132 L HA 0.761 5.108 4.340 0.012 0.000 0.259 132 L C -1.106 175.776 176.870 0.020 0.000 1.021 132 L CA -0.888 53.966 54.840 0.024 0.000 0.871 132 L CB 1.972 44.047 42.059 0.026 0.000 1.472 132 L HN 0.382 nan 8.230 nan 0.000 0.410 133 T N 1.046 115.614 114.554 0.024 0.000 2.842 133 T HA 0.308 4.665 4.350 0.012 0.000 0.308 133 T C -0.532 174.179 174.700 0.019 0.000 1.041 133 T CA -0.138 61.974 62.100 0.019 0.000 0.964 133 T CB 0.548 69.429 68.868 0.022 0.000 0.972 133 T HN 0.692 nan 8.240 nan 0.000 0.460 134 N N 3.076 121.780 118.700 0.007 0.000 2.401 134 N HA 0.097 4.844 4.740 0.012 0.000 0.255 134 N C -0.849 174.656 175.510 -0.009 0.000 1.110 134 N CA -0.423 52.624 53.050 -0.005 0.000 0.949 134 N CB 0.480 38.957 38.487 -0.016 0.000 1.110 134 N HN 0.395 nan 8.380 nan 0.000 0.490 135 D N 3.417 123.813 120.400 -0.008 0.000 2.411 135 D HA 0.397 5.044 4.640 0.012 0.000 0.225 135 D C 0.635 176.920 176.300 -0.025 0.000 1.156 135 D CA 0.234 54.233 54.000 -0.003 0.000 0.874 135 D CB 0.406 41.220 40.800 0.023 0.000 1.034 135 D HN 0.805 nan 8.370 nan 0.000 0.502 136 G N 4.445 113.231 108.800 -0.024 0.000 3.957 136 G HA2 -0.081 3.886 3.960 0.012 0.000 0.131 136 G HA3 -0.081 3.886 3.960 0.012 0.000 0.131 136 G C -1.927 172.952 174.900 -0.035 0.000 2.236 136 G CA -0.181 44.898 45.100 -0.035 0.000 1.096 136 G HN 0.578 nan 8.290 nan 0.000 0.322 137 P HA 0.717 nan 4.420 nan 0.000 0.276 137 P C -1.157 176.078 177.300 -0.107 0.000 1.261 137 P CA -0.275 62.786 63.100 -0.064 0.000 0.800 137 P CB 2.136 33.802 31.700 -0.057 0.000 1.066 138 V N 0.537 120.366 119.914 -0.143 0.000 2.569 138 V HA 0.401 4.528 4.120 0.012 0.000 0.301 138 V C -0.470 175.450 176.094 -0.289 0.000 1.044 138 V CA -0.269 61.885 62.300 -0.244 0.000 0.874 138 V CB 1.934 33.644 31.823 -0.189 0.000 1.002 138 V HN 0.751 nan 8.190 nan 0.000 0.424 139 T N 5.380 119.652 114.554 -0.470 0.000 3.011 139 T HA 0.693 5.050 4.350 0.012 0.000 0.303 139 T C -1.030 173.369 174.700 -0.501 0.000 0.997 139 T CA -0.283 61.618 62.100 -0.332 0.000 1.007 139 T CB 1.010 69.781 68.868 -0.161 0.000 1.017 139 T HN 0.295 nan 8.240 nan 0.000 0.443 140 F N 1.616 121.588 119.950 0.036 0.000 2.540 140 F HA 0.507 5.043 4.527 0.014 0.000 0.317 140 F C -0.470 175.363 175.800 0.054 0.000 1.104 140 F CA -1.125 56.901 58.000 0.044 0.000 0.913 140 F CB 1.837 40.819 39.000 -0.031 0.000 1.170 140 F HN 0.512 nan 8.300 nan 0.000 0.450 141 W N 7.028 128.401 121.300 0.121 0.000 2.311 141 W HA 0.580 5.246 4.660 0.010 0.000 0.317 141 W C -1.893 174.614 176.519 -0.020 0.000 1.065 141 W CA -0.692 56.671 57.345 0.029 0.000 1.364 141 W CB 0.629 30.102 29.460 0.022 0.000 1.233 141 W HN 0.412 nan 8.180 nan 0.000 0.409 142 L N 7.647 128.787 121.223 -0.139 0.000 2.331 142 L HA 0.507 4.854 4.340 0.012 0.000 0.275 142 L C 0.220 176.994 176.870 -0.160 0.000 1.022 142 L CA -0.696 54.057 54.840 -0.144 0.000 0.812 142 L CB 1.776 43.688 42.059 -0.246 0.000 1.257 142 L HN 0.491 nan 8.230 nan 0.000 0.435 143 N N 1.060 119.743 118.700 -0.028 0.000 2.927 143 N HA 0.636 5.383 4.740 0.012 0.000 0.248 143 N C -1.328 174.198 175.510 0.027 0.000 1.443 143 N CA -0.535 52.510 53.050 -0.009 0.000 0.870 143 N CB 2.260 40.819 38.487 0.119 0.000 1.444 143 N HN 0.392 nan 8.380 nan 0.000 0.519 144 V N 0.000 119.929 119.914 0.026 0.000 2.409 144 V HA 0.000 4.127 4.120 0.012 0.000 0.244 144 V CA 0.000 62.323 62.300 0.039 0.000 1.235 144 V CB 0.000 31.848 31.823 0.041 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556