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 2cxc_1_A DATA FIRST_RESID 7 DATA SEQUENCE ITLEELRYIS VFHSITGVTA YRCIVDEENN RLIFLVSEGE AGRAIGRGGR DATA SEQUENCE LIKLLREALG KNIEVVEYSS DLERIVKNLF PGVKIESINV RERNGVKQVV DATA SEQUENCE IKVSEDDKGA AIGKGGKNVK RARLVLSKLF GVEKVVIR 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.074 176.117 -0.072 0.000 1.063 7 I CA 0.000 61.248 61.300 -0.086 0.000 1.566 7 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 8 T N 1.548 116.059 114.554 -0.072 0.000 2.734 8 T HA 0.245 4.595 4.350 -0.000 0.000 0.314 8 T C 1.065 175.715 174.700 -0.084 0.000 1.057 8 T CA -0.073 61.984 62.100 -0.071 0.000 1.047 8 T CB 0.874 69.700 68.868 -0.070 0.000 0.991 8 T HN 0.244 nan 8.240 nan 0.000 0.540 9 L N 0.047 121.218 121.223 -0.086 0.000 2.156 9 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 9 L C 3.060 179.839 176.870 -0.151 0.000 1.095 9 L CA 1.395 56.178 54.840 -0.096 0.000 0.770 9 L CB -0.560 41.452 42.059 -0.079 0.000 0.914 9 L HN 0.900 nan 8.230 nan 0.000 0.439 10 E N 0.669 120.753 120.200 -0.194 0.000 2.031 10 E HA -0.293 4.057 4.350 -0.000 0.000 0.193 10 E C 2.041 178.344 176.600 -0.494 0.000 0.994 10 E CA 1.403 57.580 56.400 -0.371 0.000 0.800 10 E CB 0.029 29.544 29.700 -0.308 0.000 0.752 10 E HN 0.417 nan 8.360 nan 0.000 0.447 11 E N 0.205 120.267 120.200 -0.231 0.000 2.153 11 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 11 E C 2.181 178.757 176.600 -0.041 0.000 0.988 11 E CA 0.449 56.810 56.400 -0.065 0.000 0.811 11 E CB 0.005 29.678 29.700 -0.045 0.000 0.746 11 E HN 0.278 nan 8.360 nan 0.000 0.466 12 L N 1.200 122.373 121.223 -0.083 0.000 2.093 12 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 12 L C 2.452 179.315 176.870 -0.010 0.000 1.085 12 L CA 1.575 56.390 54.840 -0.041 0.000 0.755 12 L CB -0.729 41.296 42.059 -0.056 0.000 0.904 12 L HN 0.167 nan 8.230 nan 0.000 0.435 13 R N -1.360 119.092 120.500 -0.081 0.000 2.066 13 R HA -0.190 4.150 4.340 -0.000 0.000 0.232 13 R C 2.377 178.744 176.300 0.112 0.000 1.131 13 R CA 1.478 57.549 56.100 -0.048 0.000 0.955 13 R CB -0.414 29.781 30.300 -0.176 0.000 0.851 13 R HN 0.348 nan 8.270 nan 0.000 0.432 14 Y N 0.403 120.773 120.300 0.117 0.000 2.128 14 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 14 Y C 2.353 178.488 175.900 0.392 0.000 1.154 14 Y CA 0.926 59.170 58.100 0.241 0.000 1.149 14 Y CB -0.126 38.409 38.460 0.125 0.000 0.976 14 Y HN 0.079 nan 8.280 nan 0.000 0.505 15 I N -0.916 119.920 120.570 0.443 0.000 2.286 15 I HA -0.335 3.834 4.170 -0.000 0.000 0.248 15 I C 2.687 178.997 176.117 0.322 0.000 1.115 15 I CA 1.382 62.908 61.300 0.376 0.000 1.392 15 I CB -0.387 37.722 38.000 0.182 0.000 1.065 15 I HN 0.144 nan 8.210 nan 0.000 0.418 16 S N 0.320 116.157 115.700 0.228 0.000 2.368 16 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 16 S C 2.044 176.763 174.600 0.199 0.000 1.029 16 S CA 1.162 59.466 58.200 0.173 0.000 0.988 16 S CB -0.131 63.130 63.200 0.100 0.000 0.838 16 S HN 0.230 nan 8.310 nan 0.000 0.462 17 V N 1.374 121.420 119.914 0.219 0.000 2.453 17 V HA -0.041 4.079 4.120 -0.000 0.000 0.247 17 V C 1.971 178.143 176.094 0.130 0.000 1.048 17 V CA 1.792 64.194 62.300 0.171 0.000 1.049 17 V CB -0.919 31.027 31.823 0.205 0.000 0.672 17 V HN 0.612 nan 8.190 nan 0.000 0.457 18 F N 0.782 120.733 119.950 0.001 0.000 2.069 18 F HA -0.253 4.274 4.527 0.000 0.000 0.298 18 F C 2.584 178.316 175.800 -0.112 0.000 1.113 18 F CA 2.413 60.276 58.000 -0.229 0.000 1.214 18 F CB -0.512 38.194 39.000 -0.490 0.000 0.978 18 F HN 0.255 nan 8.300 nan 0.000 0.474 19 H N -0.923 118.177 119.070 0.049 0.000 2.423 19 H HA -0.114 4.442 4.556 -0.000 0.000 0.297 19 H C 2.405 177.676 175.328 -0.095 0.000 1.075 19 H CA 1.478 57.505 56.048 -0.035 0.000 1.342 19 H CB -0.339 29.475 29.762 0.087 0.000 1.395 19 H HN 0.404 nan 8.280 nan 0.000 0.530 20 S N -0.015 115.712 115.700 0.044 0.000 2.368 20 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 20 S C 2.204 176.731 174.600 -0.122 0.000 1.030 20 S CA 1.217 59.417 58.200 -0.000 0.000 0.999 20 S CB -0.120 63.108 63.200 0.046 0.000 0.844 20 S HN 0.362 nan 8.310 nan 0.000 0.459 21 I N 1.411 121.876 120.570 -0.176 0.000 2.277 21 I HA -0.050 4.120 4.170 -0.000 0.000 0.243 21 I C 2.758 178.697 176.117 -0.296 0.000 1.094 21 I CA 1.944 63.118 61.300 -0.209 0.000 1.393 21 I CB -1.948 35.928 38.000 -0.206 0.000 1.078 21 I HN 0.539 nan 8.210 nan 0.000 0.417 22 T N -2.003 112.270 114.554 -0.469 0.000 3.031 22 T HA 0.201 4.551 4.350 -0.000 0.000 0.254 22 T C 1.676 176.117 174.700 -0.431 0.000 1.060 22 T CA 0.942 62.742 62.100 -0.500 0.000 1.135 22 T CB 0.318 68.702 68.868 -0.807 0.000 0.896 22 T HN 0.482 nan 8.240 nan 0.000 0.472 23 G N 0.618 109.085 108.800 -0.555 0.000 2.176 23 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.253 23 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.253 23 G C 0.041 174.659 174.900 -0.470 0.000 0.979 23 G CA 0.063 44.798 45.100 -0.608 0.000 0.641 23 G HN 0.778 nan 8.290 nan 0.000 0.530 24 V N 1.178 120.890 119.914 -0.337 0.000 2.532 24 V HA 0.653 4.773 4.120 -0.000 0.000 0.295 24 V C 0.713 176.992 176.094 0.308 0.000 1.041 24 V CA -0.155 62.147 62.300 0.002 0.000 0.926 24 V CB 1.798 33.647 31.823 0.043 0.000 0.992 24 V HN 0.257 nan 8.190 nan 0.000 0.457 25 T N 3.805 118.599 114.554 0.400 0.000 2.817 25 T HA 0.560 4.910 4.350 -0.000 0.000 0.293 25 T C 0.138 175.052 174.700 0.357 0.000 0.964 25 T CA -0.138 62.214 62.100 0.419 0.000 1.085 25 T CB 1.185 70.209 68.868 0.260 0.000 0.921 25 T HN 0.919 nan 8.240 nan 0.000 0.502 26 A N 2.993 125.996 122.820 0.305 0.000 2.260 26 A HA 0.430 4.750 4.320 -0.000 0.000 0.314 26 A C 0.687 178.335 177.584 0.108 0.000 1.257 26 A CA -0.712 51.379 52.037 0.089 0.000 0.871 26 A CB 0.059 18.958 19.000 -0.169 0.000 1.166 26 A HN 0.960 nan 8.150 nan 0.000 0.522 27 Y N 3.587 123.875 120.300 -0.020 0.000 2.128 27 Y HA -0.060 4.490 4.550 0.000 0.000 0.284 27 Y C 0.733 176.569 175.900 -0.107 0.000 1.154 27 Y CA 1.939 59.986 58.100 -0.089 0.000 1.149 27 Y CB 0.156 38.501 38.460 -0.191 0.000 0.976 27 Y HN 0.605 nan 8.280 nan 0.000 0.505 28 R N -1.524 118.815 120.500 -0.268 0.000 2.781 28 R HA 0.390 4.730 4.340 -0.000 0.000 0.269 28 R C -1.746 174.423 176.300 -0.218 0.000 1.025 28 R CA -0.610 55.285 56.100 -0.341 0.000 0.914 28 R CB 0.842 30.873 30.300 -0.449 0.000 1.236 28 R HN 0.144 nan 8.270 nan 0.000 0.465 29 C N 2.817 121.956 119.300 -0.269 0.000 2.547 29 C HA 0.482 4.942 4.460 -0.000 0.000 0.327 29 C C -0.716 174.080 174.990 -0.324 0.000 1.076 29 C CA -0.647 58.086 59.018 -0.475 0.000 1.390 29 C CB -0.425 26.968 27.740 -0.579 0.000 1.918 29 C HN 0.552 nan 8.230 nan 0.000 0.438 30 I N 7.166 127.559 120.570 -0.295 0.000 2.347 30 I HA 0.186 4.356 4.170 -0.000 0.000 0.294 30 I C 0.612 176.612 176.117 -0.195 0.000 1.090 30 I CA 0.206 61.398 61.300 -0.180 0.000 1.314 30 I CB 0.488 38.419 38.000 -0.115 0.000 1.423 30 I HN 0.335 nan 8.210 nan 0.000 0.503 31 V N 6.298 126.134 119.914 -0.130 0.000 2.637 31 V HA 0.075 4.195 4.120 -0.000 0.000 0.296 31 V C 0.490 176.540 176.094 -0.073 0.000 1.046 31 V CA 0.065 62.305 62.300 -0.099 0.000 1.066 31 V CB 1.297 33.132 31.823 0.020 0.000 0.968 31 V HN 0.671 nan 8.190 nan 0.000 0.483 32 D N 2.987 123.341 120.400 -0.077 0.000 2.443 32 D HA 0.205 4.845 4.640 -0.000 0.000 0.281 32 D C 1.032 177.312 176.300 -0.034 0.000 1.210 32 D CA -0.393 53.576 54.000 -0.051 0.000 0.875 32 D CB 0.806 41.570 40.800 -0.060 0.000 1.125 32 D HN 0.469 nan 8.370 nan 0.000 0.503 33 E N 1.070 121.260 120.200 -0.017 0.000 2.097 33 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 33 E C 1.405 178.002 176.600 -0.006 0.000 1.000 33 E CA 0.839 57.236 56.400 -0.005 0.000 0.804 33 E CB 0.126 29.829 29.700 0.005 0.000 0.740 33 E HN 0.705 nan 8.360 nan 0.000 0.454 34 E N 0.629 120.824 120.200 -0.008 0.000 2.097 34 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 34 E C 0.496 177.092 176.600 -0.007 0.000 1.000 34 E CA 1.367 57.764 56.400 -0.006 0.000 0.804 34 E CB -0.009 29.688 29.700 -0.005 0.000 0.740 34 E HN 0.160 nan 8.360 nan 0.000 0.454 35 N N 0.707 119.399 118.700 -0.013 0.000 2.273 35 N HA 0.032 4.772 4.740 -0.000 0.000 0.231 35 N C -0.685 174.815 175.510 -0.017 0.000 1.134 35 N CA 0.042 53.083 53.050 -0.014 0.000 0.856 35 N CB 0.376 38.852 38.487 -0.018 0.000 1.068 35 N HN 0.134 nan 8.380 nan 0.000 0.510 36 N N 1.394 120.085 118.700 -0.016 0.000 2.689 36 N HA -0.278 4.462 4.740 -0.000 0.000 0.263 36 N C -0.670 174.821 175.510 -0.032 0.000 0.987 36 N CA 0.581 53.620 53.050 -0.017 0.000 0.782 36 N CB -0.454 38.029 38.487 -0.006 0.000 0.903 36 N HN 0.462 nan 8.380 nan 0.000 0.547 37 R N 0.496 120.965 120.500 -0.052 0.000 2.837 37 R HA 0.732 5.072 4.340 -0.000 0.000 0.271 37 R C -1.256 174.962 176.300 -0.136 0.000 0.993 37 R CA -0.845 55.212 56.100 -0.072 0.000 0.931 37 R CB 1.005 31.273 30.300 -0.054 0.000 1.206 37 R HN 0.175 nan 8.270 nan 0.000 0.474 38 L N 4.010 125.131 121.223 -0.170 0.000 2.406 38 L HA 0.477 4.817 4.340 -0.000 0.000 0.272 38 L C -1.154 175.543 176.870 -0.288 0.000 0.980 38 L CA -0.981 53.654 54.840 -0.340 0.000 0.831 38 L CB 2.103 43.853 42.059 -0.514 0.000 1.253 38 L HN 0.551 nan 8.230 nan 0.000 0.406 39 I N 3.374 123.745 120.570 -0.332 0.000 2.330 39 I HA 0.314 4.484 4.170 -0.000 0.000 0.286 39 I C -0.412 175.520 176.117 -0.309 0.000 1.025 39 I CA 0.112 61.291 61.300 -0.203 0.000 1.197 39 I CB 0.576 38.504 38.000 -0.120 0.000 1.358 39 I HN 0.201 nan 8.210 nan 0.000 0.467 40 F N 6.245 126.090 119.950 -0.174 0.000 2.404 40 F HA 0.465 4.992 4.527 0.000 0.000 0.345 40 F C 0.176 175.862 175.800 -0.190 0.000 1.110 40 F CA -0.504 57.312 58.000 -0.308 0.000 1.130 40 F CB 0.786 39.363 39.000 -0.704 0.000 1.129 40 F HN 0.160 nan 8.300 nan 0.000 0.500 41 L N 5.394 126.641 121.223 0.039 0.000 2.272 41 L HA 0.649 4.989 4.340 -0.000 0.000 0.289 41 L C -0.238 176.722 176.870 0.151 0.000 1.032 41 L CA -0.947 53.975 54.840 0.136 0.000 0.810 41 L CB 0.979 43.171 42.059 0.222 0.000 1.205 41 L HN 0.441 nan 8.230 nan 0.000 0.422 42 V N -0.327 119.688 119.914 0.168 0.000 3.113 42 V HA 0.610 4.730 4.120 -0.000 0.000 0.316 42 V C 0.349 176.553 176.094 0.183 0.000 1.125 42 V CA -0.732 61.676 62.300 0.179 0.000 1.026 42 V CB 1.748 33.686 31.823 0.193 0.000 1.080 42 V HN 0.678 nan 8.190 nan 0.000 0.444 43 S N 0.637 116.433 115.700 0.160 0.000 2.589 43 S HA 0.165 4.635 4.470 -0.000 0.000 0.265 43 S C 0.192 174.854 174.600 0.104 0.000 1.342 43 S CA -0.116 58.162 58.200 0.129 0.000 1.005 43 S CB 0.270 63.533 63.200 0.105 0.000 0.909 43 S HN 1.006 nan 8.310 nan 0.000 0.555 44 E N 0.099 120.345 120.200 0.077 0.000 2.452 44 E HA 0.238 4.588 4.350 -0.000 0.000 0.261 44 E C 1.163 177.794 176.600 0.051 0.000 0.987 44 E CA 0.682 57.114 56.400 0.053 0.000 0.926 44 E CB -0.173 29.545 29.700 0.030 0.000 0.934 44 E HN 0.858 nan 8.360 nan 0.000 0.452 45 G N 4.100 112.928 108.800 0.047 0.000 2.179 45 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 45 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 45 G C 0.717 175.646 174.900 0.049 0.000 0.977 45 G CA 0.439 45.564 45.100 0.041 0.000 0.641 45 G HN 0.654 nan 8.290 nan 0.000 0.533 46 E N -0.003 120.238 120.200 0.067 0.000 2.447 46 E HA 0.298 4.648 4.350 -0.000 0.000 0.195 46 E C 2.668 179.320 176.600 0.087 0.000 1.028 46 E CA 0.806 57.254 56.400 0.079 0.000 0.876 46 E CB -0.120 29.646 29.700 0.109 0.000 0.885 46 E HN 0.714 nan 8.360 nan 0.000 0.500 47 A N 1.265 124.136 122.820 0.085 0.000 1.940 47 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 47 A C 2.406 180.028 177.584 0.063 0.000 1.176 47 A CA 1.917 54.007 52.037 0.088 0.000 0.631 47 A CB -1.012 18.032 19.000 0.074 0.000 0.814 47 A HN 0.328 nan 8.150 nan 0.000 0.446 48 G N -0.849 107.977 108.800 0.042 0.000 2.408 48 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 48 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 48 G C 1.761 176.667 174.900 0.011 0.000 1.150 48 G CA 0.827 45.941 45.100 0.024 0.000 0.776 48 G HN 0.571 nan 8.290 nan 0.000 0.542 49 R N 0.360 120.866 120.500 0.011 0.000 2.092 49 R HA 0.064 4.404 4.340 -0.000 0.000 0.231 49 R C 2.939 179.212 176.300 -0.045 0.000 1.119 49 R CA 1.037 57.127 56.100 -0.016 0.000 0.970 49 R CB -0.261 30.032 30.300 -0.012 0.000 0.864 49 R HN 0.351 nan 8.270 nan 0.000 0.440 50 A N 0.695 123.509 122.820 -0.009 0.000 2.014 50 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 50 A C 2.010 179.562 177.584 -0.054 0.000 1.163 50 A CA 0.971 52.981 52.037 -0.043 0.000 0.652 50 A CB -0.231 18.879 19.000 0.183 0.000 0.808 50 A HN 0.166 nan 8.150 nan 0.000 0.449 51 I N -1.199 119.366 120.570 -0.008 0.000 2.400 51 I HA 0.179 4.349 4.170 -0.000 0.000 0.248 51 I C 1.472 177.569 176.117 -0.034 0.000 1.109 51 I CA 0.887 62.183 61.300 -0.007 0.000 1.425 51 I CB -0.510 37.499 38.000 0.016 0.000 1.094 51 I HN 0.494 nan 8.210 nan 0.000 0.425 52 G N 1.115 109.892 108.800 -0.038 0.000 2.829 52 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.628 52 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.628 52 G C -0.290 174.593 174.900 -0.028 0.000 1.412 52 G CA -0.606 44.468 45.100 -0.044 0.000 0.864 52 G HN 0.343 nan 8.290 nan 0.000 0.544 53 R N 0.929 121.411 120.500 -0.029 0.000 2.480 53 R HA 0.478 4.818 4.340 -0.000 0.000 0.303 53 R C 1.718 178.007 176.300 -0.018 0.000 0.985 53 R CA 1.658 57.745 56.100 -0.021 0.000 1.051 53 R CB -0.335 29.952 30.300 -0.021 0.000 0.935 53 R HN 2.559 nan 8.270 nan 0.000 0.410 54 G N 2.829 111.621 108.800 -0.012 0.000 2.203 54 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.263 54 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.263 54 G C 0.895 175.789 174.900 -0.010 0.000 1.012 54 G CA 0.705 45.799 45.100 -0.009 0.000 0.749 54 G HN 1.642 nan 8.290 nan 0.000 0.512 55 G N -0.283 108.510 108.800 -0.011 0.000 2.225 55 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.267 55 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.267 55 G C 1.307 176.196 174.900 -0.018 0.000 1.024 55 G CA 1.404 46.498 45.100 -0.010 0.000 0.784 55 G HN 1.770 nan 8.290 nan 0.000 0.507 56 R N -0.682 119.802 120.500 -0.026 0.000 2.120 56 R HA 0.075 4.415 4.340 -0.000 0.000 0.234 56 R C 2.266 178.539 176.300 -0.046 0.000 1.123 56 R CA 1.617 57.698 56.100 -0.032 0.000 0.975 56 R CB -0.436 29.843 30.300 -0.034 0.000 0.866 56 R HN 0.465 nan 8.270 nan 0.000 0.446 57 L N 0.512 121.697 121.223 -0.064 0.000 2.217 57 L HA -0.039 4.301 4.340 -0.000 0.000 0.211 57 L C 2.311 179.130 176.870 -0.084 0.000 1.107 57 L CA 0.337 55.117 54.840 -0.100 0.000 0.783 57 L CB -0.291 41.678 42.059 -0.150 0.000 0.919 57 L HN 0.170 nan 8.230 nan 0.000 0.442 58 I N 0.302 120.847 120.570 -0.042 0.000 2.286 58 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 58 I C 2.525 178.640 176.117 -0.003 0.000 1.104 58 I CA 1.392 62.688 61.300 -0.006 0.000 1.397 58 I CB -0.821 37.188 38.000 0.016 0.000 1.072 58 I HN 0.306 nan 8.210 nan 0.000 0.417 59 K N 1.001 121.394 120.400 -0.011 0.000 2.097 59 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 59 K C 2.205 178.798 176.600 -0.011 0.000 1.050 59 K CA 0.999 57.282 56.287 -0.007 0.000 0.938 59 K CB 0.057 32.551 32.500 -0.010 0.000 0.718 59 K HN 0.238 nan 8.250 nan 0.000 0.442 60 L N 0.806 122.012 121.223 -0.028 0.000 2.156 60 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 60 L C 2.257 179.112 176.870 -0.025 0.000 1.095 60 L CA 0.652 55.473 54.840 -0.032 0.000 0.770 60 L CB -0.211 41.815 42.059 -0.054 0.000 0.914 60 L HN 0.186 nan 8.230 nan 0.000 0.439 61 L N -0.579 120.626 121.223 -0.030 0.000 2.093 61 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 61 L C 2.824 179.717 176.870 0.038 0.000 1.085 61 L CA 1.024 55.861 54.840 -0.004 0.000 0.755 61 L CB -0.432 41.619 42.059 -0.013 0.000 0.904 61 L HN 0.243 nan 8.230 nan 0.000 0.435 62 R N 0.514 121.033 120.500 0.031 0.000 2.075 62 R HA -0.227 4.113 4.340 -0.000 0.000 0.232 62 R C 2.207 178.525 176.300 0.030 0.000 1.126 62 R CA 1.857 57.978 56.100 0.034 0.000 0.963 62 R CB -0.099 30.215 30.300 0.025 0.000 0.858 62 R HN 0.405 nan 8.270 nan 0.000 0.435 63 E N -0.061 120.151 120.200 0.020 0.000 2.051 63 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 63 E C 1.771 178.389 176.600 0.029 0.000 0.991 63 E CA 1.368 57.779 56.400 0.018 0.000 0.799 63 E CB -0.160 29.545 29.700 0.008 0.000 0.748 63 E HN 0.441 nan 8.360 nan 0.000 0.449 64 A N 0.827 123.666 122.820 0.032 0.000 1.873 64 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 64 A C 2.104 179.737 177.584 0.081 0.000 1.186 64 A CA 1.251 53.317 52.037 0.048 0.000 0.616 64 A CB -0.404 18.621 19.000 0.042 0.000 0.823 64 A HN 0.352 nan 8.150 nan 0.000 0.442 65 L N -1.345 119.935 121.223 0.094 0.000 2.607 65 L HA 0.256 4.596 4.340 -0.000 0.000 0.228 65 L C 1.557 178.482 176.870 0.092 0.000 1.123 65 L CA 0.378 55.295 54.840 0.128 0.000 0.890 65 L CB -0.096 42.045 42.059 0.136 0.000 1.103 65 L HN 0.556 nan 8.230 nan 0.000 0.468 66 G N 1.164 110.001 108.800 0.062 0.000 2.203 66 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.263 66 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.263 66 G C 0.198 175.117 174.900 0.031 0.000 1.012 66 G CA 0.689 45.816 45.100 0.046 0.000 0.749 66 G HN 0.421 nan 8.290 nan 0.000 0.512 67 K N -0.985 119.426 120.400 0.018 0.000 2.466 67 K HA 0.406 4.726 4.320 -0.000 0.000 0.260 67 K C -0.301 176.300 176.600 0.002 0.000 1.011 67 K CA -1.173 55.111 56.287 -0.006 0.000 0.871 67 K CB 0.833 33.301 32.500 -0.054 0.000 1.404 67 K HN 0.027 nan 8.250 nan 0.000 0.450 68 N N 1.317 120.013 118.700 -0.006 0.000 2.508 68 N HA 0.206 4.946 4.740 -0.000 0.000 0.264 68 N C -0.751 174.771 175.510 0.019 0.000 1.216 68 N CA 0.178 53.232 53.050 0.007 0.000 0.943 68 N CB 0.479 38.965 38.487 -0.001 0.000 1.113 68 N HN 0.331 nan 8.380 nan 0.000 0.447 69 I N 1.465 122.067 120.570 0.054 0.000 2.433 69 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 69 I C 0.227 176.409 176.117 0.108 0.000 1.001 69 I CA -0.365 61.007 61.300 0.119 0.000 1.119 69 I CB 1.487 39.586 38.000 0.166 0.000 1.289 69 I HN 0.316 nan 8.210 nan 0.000 0.438 70 E N 4.177 124.455 120.200 0.130 0.000 2.293 70 E HA 0.641 4.991 4.350 -0.000 0.000 0.270 70 E C -1.442 175.248 176.600 0.149 0.000 0.879 70 E CA -0.733 55.723 56.400 0.094 0.000 0.756 70 E CB 3.439 33.153 29.700 0.024 0.000 1.208 70 E HN 0.243 nan 8.360 nan 0.000 0.428 71 V N 2.776 122.764 119.914 0.123 0.000 2.487 71 V HA 0.446 4.566 4.120 -0.000 0.000 0.298 71 V C -0.624 175.523 176.094 0.089 0.000 1.028 71 V CA -0.697 61.686 62.300 0.139 0.000 0.860 71 V CB 1.749 33.675 31.823 0.172 0.000 0.991 71 V HN 0.399 nan 8.190 nan 0.000 0.427 72 V N 3.496 123.463 119.914 0.088 0.000 2.789 72 V HA 0.449 4.569 4.120 -0.000 0.000 0.311 72 V C -0.316 175.844 176.094 0.111 0.000 1.073 72 V CA -0.900 61.444 62.300 0.074 0.000 0.921 72 V CB 2.291 34.143 31.823 0.048 0.000 1.009 72 V HN 0.880 nan 8.190 nan 0.000 0.426 73 E N 2.092 122.352 120.200 0.100 0.000 2.259 73 E HA 0.298 4.648 4.350 -0.000 0.000 0.281 73 E C -1.242 175.446 176.600 0.147 0.000 1.037 73 E CA -0.299 56.173 56.400 0.121 0.000 0.854 73 E CB 1.211 30.960 29.700 0.081 0.000 1.051 73 E HN 0.607 nan 8.360 nan 0.000 0.409 74 Y N 2.450 122.785 120.300 0.058 0.000 2.314 74 Y HA 0.300 4.850 4.550 -0.000 0.000 0.334 74 Y C -0.242 175.675 175.900 0.027 0.000 1.266 74 Y CA -0.010 58.123 58.100 0.056 0.000 1.391 74 Y CB 1.259 39.728 38.460 0.015 0.000 1.306 74 Y HN 0.398 nan 8.280 nan 0.000 0.558 75 S N 1.311 116.398 115.700 -1.023 0.000 2.548 75 S HA 0.253 4.723 4.470 -0.000 0.000 0.278 75 S C 0.023 174.110 174.600 -0.854 0.000 1.150 75 S CA -0.195 57.559 58.200 -0.743 0.000 0.907 75 S CB 0.545 63.584 63.200 -0.267 0.000 1.108 75 S HN 0.899 nan 8.310 nan 0.000 0.459 76 S N 2.225 117.606 115.700 -0.531 0.000 2.489 76 S HA 0.039 4.509 4.470 -0.000 0.000 0.228 76 S C 0.385 175.056 174.600 0.119 0.000 0.995 76 S CA 0.648 58.734 58.200 -0.190 0.000 0.934 76 S CB -0.498 62.650 63.200 -0.087 0.000 0.771 76 S HN 0.768 nan 8.310 nan 0.000 0.522 77 D N 0.671 121.090 120.400 0.032 0.000 2.325 77 D HA 0.291 4.931 4.640 -0.000 0.000 0.251 77 D C 0.902 177.206 176.300 0.006 0.000 1.196 77 D CA -0.447 53.585 54.000 0.053 0.000 0.866 77 D CB 0.771 41.564 40.800 -0.012 0.000 1.101 77 D HN 0.006 nan 8.370 nan 0.000 0.476 78 L N 4.211 125.416 121.223 -0.029 0.000 2.012 78 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 78 L C 1.982 178.721 176.870 -0.218 0.000 1.073 78 L CA 1.918 56.557 54.840 -0.334 0.000 0.748 78 L CB -0.525 41.359 42.059 -0.292 0.000 0.891 78 L HN 0.723 nan 8.230 nan 0.000 0.431 79 E N -0.722 119.412 120.200 -0.111 0.000 2.077 79 E HA -0.323 4.027 4.350 -0.000 0.000 0.193 79 E C 2.373 178.935 176.600 -0.063 0.000 0.989 79 E CA 1.279 57.633 56.400 -0.077 0.000 0.800 79 E CB -0.128 29.544 29.700 -0.048 0.000 0.746 79 E HN 0.461 nan 8.360 nan 0.000 0.452 80 R N 0.715 121.178 120.500 -0.062 0.000 2.082 80 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 80 R C 2.504 178.773 176.300 -0.052 0.000 1.136 80 R CA 1.866 57.937 56.100 -0.050 0.000 0.935 80 R CB -0.602 29.664 30.300 -0.056 0.000 0.842 80 R HN 0.357 nan 8.270 nan 0.000 0.430 81 I N 0.288 120.804 120.570 -0.089 0.000 2.454 81 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 81 I C 1.551 177.645 176.117 -0.039 0.000 1.156 81 I CA 0.954 62.211 61.300 -0.072 0.000 1.433 81 I CB 0.129 38.073 38.000 -0.093 0.000 1.082 81 I HN 0.142 nan 8.210 nan 0.000 0.432 82 V N 1.058 120.944 119.914 -0.047 0.000 2.358 82 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 82 V C 2.361 178.555 176.094 0.167 0.000 1.047 82 V CA 1.857 64.198 62.300 0.068 0.000 1.035 82 V CB -0.639 31.189 31.823 0.008 0.000 0.658 82 V HN 0.399 nan 8.190 nan 0.000 0.452 83 K N 0.110 120.555 120.400 0.075 0.000 2.148 83 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 83 K C 1.864 178.512 176.600 0.079 0.000 1.050 83 K CA 1.673 58.010 56.287 0.083 0.000 0.942 83 K CB -0.301 32.218 32.500 0.031 0.000 0.724 83 K HN 0.591 nan 8.250 nan 0.000 0.446 84 N N 0.601 119.326 118.700 0.041 0.000 2.331 84 N HA -0.066 4.674 4.740 -0.000 0.000 0.180 84 N C 1.605 177.109 175.510 -0.010 0.000 1.019 84 N CA 0.444 53.506 53.050 0.020 0.000 0.881 84 N CB 0.059 38.554 38.487 0.014 0.000 0.972 84 N HN 0.060 nan 8.380 nan 0.000 0.435 85 L N -0.457 120.747 121.223 -0.032 0.000 2.313 85 L HA 0.023 4.363 4.340 -0.000 0.000 0.214 85 L C -0.135 176.439 176.870 -0.493 0.000 1.119 85 L CA 0.741 55.436 54.840 -0.241 0.000 0.809 85 L CB 0.184 42.077 42.059 -0.277 0.000 0.933 85 L HN 0.100 nan 8.230 nan 0.000 0.449 86 F N -0.739 119.204 119.950 -0.012 0.000 2.564 86 F HA 0.278 4.805 4.527 -0.000 0.000 0.329 86 F C -1.389 174.406 175.800 -0.008 0.000 1.458 86 F CA -1.783 56.211 58.000 -0.011 0.000 1.117 86 F CB 0.188 39.177 39.000 -0.017 0.000 1.383 86 F HN -0.162 nan 8.300 nan 0.000 0.571 87 P HA -0.175 nan 4.420 nan 0.000 0.215 87 P C 1.362 178.700 177.300 0.064 0.000 1.163 87 P CA 1.558 64.695 63.100 0.062 0.000 0.894 87 P CB 0.248 31.964 31.700 0.028 0.000 0.791 88 G N -0.110 108.729 108.800 0.065 0.000 3.530 88 G HA2 0.373 4.333 3.960 -0.000 0.000 0.269 88 G HA3 0.373 4.333 3.960 -0.000 0.000 0.269 88 G C -0.186 174.751 174.900 0.062 0.000 1.314 88 G CA -0.061 45.071 45.100 0.053 0.000 1.441 88 G HN 0.178 nan 8.290 nan 0.000 0.595 89 V N -0.550 119.407 119.914 0.073 0.000 2.925 89 V HA 0.378 4.498 4.120 -0.000 0.000 0.311 89 V C -0.335 175.775 176.094 0.026 0.000 1.104 89 V CA -1.385 60.948 62.300 0.055 0.000 0.954 89 V CB 2.544 34.417 31.823 0.085 0.000 1.022 89 V HN 0.240 nan 8.190 nan 0.000 0.427 90 K N 4.078 124.478 120.400 0.001 0.000 2.231 90 K HA 0.513 4.833 4.320 -0.000 0.000 0.275 90 K C -0.906 175.673 176.600 -0.035 0.000 1.105 90 K CA -0.296 55.984 56.287 -0.012 0.000 0.931 90 K CB 0.219 32.712 32.500 -0.012 0.000 1.296 90 K HN 0.640 nan 8.250 nan 0.000 0.446 91 I N 4.986 125.533 120.570 -0.038 0.000 2.301 91 I HA 0.029 4.199 4.170 -0.000 0.000 0.292 91 I C 0.842 176.927 176.117 -0.052 0.000 1.046 91 I CA -0.259 61.001 61.300 -0.067 0.000 1.282 91 I CB 1.327 39.282 38.000 -0.076 0.000 1.409 91 I HN 0.741 nan 8.210 nan 0.000 0.484 92 E N 3.616 123.783 120.200 -0.056 0.000 2.016 92 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 92 E C 0.281 176.855 176.600 -0.043 0.000 0.985 92 E CA 0.859 57.234 56.400 -0.043 0.000 0.802 92 E CB 0.131 29.806 29.700 -0.042 0.000 0.762 92 E HN 0.689 nan 8.360 nan 0.000 0.448 93 S N 0.271 115.939 115.700 -0.054 0.000 2.536 93 S HA 0.556 5.026 4.470 -0.000 0.000 0.271 93 S C -0.571 173.991 174.600 -0.064 0.000 1.134 93 S CA -1.162 57.008 58.200 -0.050 0.000 0.897 93 S CB 1.413 64.589 63.200 -0.041 0.000 1.094 93 S HN 0.310 nan 8.310 nan 0.000 0.473 94 I N 0.274 120.808 120.570 -0.059 0.000 2.562 94 I HA 0.732 4.902 4.170 -0.000 0.000 0.301 94 I C -0.731 175.356 176.117 -0.051 0.000 1.003 94 I CA -0.615 60.645 61.300 -0.067 0.000 1.127 94 I CB 1.880 39.836 38.000 -0.073 0.000 1.304 94 I HN 0.709 nan 8.210 nan 0.000 0.446 95 N N 4.728 123.398 118.700 -0.049 0.000 2.336 95 N HA 0.438 5.178 4.740 -0.000 0.000 0.290 95 N C -1.946 173.547 175.510 -0.028 0.000 1.058 95 N CA -0.348 52.681 53.050 -0.034 0.000 0.865 95 N CB 2.697 41.165 38.487 -0.031 0.000 1.581 95 N HN 0.576 nan 8.380 nan 0.000 0.480 96 V N 4.060 123.964 119.914 -0.017 0.000 2.384 96 V HA 0.568 4.688 4.120 -0.000 0.000 0.287 96 V C 0.036 176.132 176.094 0.002 0.000 1.020 96 V CA -0.752 61.545 62.300 -0.006 0.000 0.850 96 V CB 1.292 33.118 31.823 0.005 0.000 0.987 96 V HN 0.491 nan 8.190 nan 0.000 0.436 97 R N 3.243 123.745 120.500 0.004 0.000 2.445 97 R HA 0.621 4.961 4.340 -0.000 0.000 0.308 97 R C -0.568 175.740 176.300 0.013 0.000 0.961 97 R CA -0.527 55.577 56.100 0.006 0.000 0.862 97 R CB 2.417 32.718 30.300 0.002 0.000 1.144 97 R HN 0.898 nan 8.270 nan 0.000 0.447 98 E N 2.081 122.290 120.200 0.014 0.000 2.293 98 E HA 0.487 4.837 4.350 -0.000 0.000 0.270 98 E C -1.239 175.370 176.600 0.014 0.000 0.879 98 E CA -0.699 55.712 56.400 0.018 0.000 0.756 98 E CB 2.197 31.911 29.700 0.024 0.000 1.208 98 E HN 0.415 nan 8.360 nan 0.000 0.428 99 R N 3.686 124.194 120.500 0.014 0.000 2.542 99 R HA 0.217 4.557 4.340 -0.000 0.000 0.284 99 R C -1.058 175.249 176.300 0.012 0.000 1.167 99 R CA -0.067 56.040 56.100 0.011 0.000 1.000 99 R CB 0.363 30.669 30.300 0.009 0.000 1.229 99 R HN 0.966 nan 8.270 nan 0.000 0.416 100 N N 2.697 121.403 118.700 0.011 0.000 2.754 100 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 100 N C 0.434 175.951 175.510 0.013 0.000 1.093 100 N CA 0.711 53.768 53.050 0.011 0.000 0.699 100 N CB -0.604 37.888 38.487 0.009 0.000 1.016 100 N HN 1.066 nan 8.380 nan 0.000 0.552 101 G N -1.588 107.222 108.800 0.016 0.000 2.148 101 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.254 101 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.254 101 G C 0.048 174.961 174.900 0.023 0.000 0.981 101 G CA 0.357 45.468 45.100 0.019 0.000 0.670 101 G HN 0.403 nan 8.290 nan 0.000 0.528 102 V N 1.396 121.323 119.914 0.021 0.000 2.333 102 V HA 0.402 4.522 4.120 -0.000 0.000 0.274 102 V C 0.486 176.595 176.094 0.025 0.000 1.028 102 V CA -0.474 61.840 62.300 0.022 0.000 0.851 102 V CB 1.303 33.137 31.823 0.017 0.000 1.000 102 V HN 0.308 nan 8.190 nan 0.000 0.456 103 K N 4.642 125.062 120.400 0.033 0.000 2.183 103 K HA 0.563 4.883 4.320 -0.000 0.000 0.274 103 K C -0.499 176.120 176.600 0.031 0.000 1.009 103 K CA -0.491 55.818 56.287 0.037 0.000 0.888 103 K CB 1.953 34.486 32.500 0.055 0.000 1.078 103 K HN 0.668 nan 8.250 nan 0.000 0.459 104 Q N 2.719 122.532 119.800 0.021 0.000 2.304 104 Q HA 0.317 4.657 4.340 -0.000 0.000 0.270 104 Q C -1.526 174.476 176.000 0.003 0.000 1.035 104 Q CA -0.741 55.070 55.803 0.014 0.000 0.781 104 Q CB 1.936 30.679 28.738 0.008 0.000 1.261 104 Q HN 0.378 nan 8.270 nan 0.000 0.444 105 V N 3.546 123.458 119.914 -0.003 0.000 2.472 105 V HA 0.488 4.608 4.120 -0.000 0.000 0.290 105 V C -0.405 175.669 176.094 -0.032 0.000 1.037 105 V CA -0.639 61.648 62.300 -0.022 0.000 0.908 105 V CB 1.730 33.533 31.823 -0.033 0.000 0.985 105 V HN 0.611 nan 8.190 nan 0.000 0.454 106 V N 6.060 125.946 119.914 -0.045 0.000 2.407 106 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 106 V C -0.472 175.571 176.094 -0.086 0.000 1.018 106 V CA -0.405 61.860 62.300 -0.058 0.000 0.842 106 V CB 1.518 33.314 31.823 -0.044 0.000 0.996 106 V HN 0.672 nan 8.190 nan 0.000 0.426 107 I N 4.632 125.125 120.570 -0.128 0.000 2.353 107 I HA 0.400 4.570 4.170 -0.000 0.000 0.293 107 I C 0.294 176.317 176.117 -0.156 0.000 0.992 107 I CA -0.092 61.102 61.300 -0.176 0.000 1.268 107 I CB 1.216 39.020 38.000 -0.327 0.000 1.387 107 I HN 0.435 nan 8.210 nan 0.000 0.478 108 K N 6.766 127.090 120.400 -0.127 0.000 2.347 108 K HA 0.542 4.862 4.320 -0.000 0.000 0.262 108 K C -1.059 175.478 176.600 -0.104 0.000 1.052 108 K CA -0.489 55.738 56.287 -0.100 0.000 0.946 108 K CB 0.766 33.224 32.500 -0.070 0.000 1.220 108 K HN 0.574 nan 8.250 nan 0.000 0.450 109 V N 0.712 120.558 119.914 -0.113 0.000 2.581 109 V HA 0.453 4.573 4.120 -0.000 0.000 0.303 109 V C 0.234 176.289 176.094 -0.065 0.000 1.041 109 V CA -0.872 61.368 62.300 -0.099 0.000 0.907 109 V CB 1.574 33.318 31.823 -0.131 0.000 0.994 109 V HN 0.620 nan 8.190 nan 0.000 0.442 110 S N 2.519 118.191 115.700 -0.047 0.000 2.549 110 S HA -0.038 4.432 4.470 -0.000 0.000 0.278 110 S C 1.269 175.852 174.600 -0.029 0.000 1.344 110 S CA 0.620 58.800 58.200 -0.033 0.000 1.025 110 S CB 0.034 63.219 63.200 -0.024 0.000 0.851 110 S HN 1.013 nan 8.310 nan 0.000 0.530 111 E N 0.889 121.076 120.200 -0.022 0.000 2.257 111 E HA -0.297 4.053 4.350 -0.000 0.000 0.229 111 E C 0.461 177.051 176.600 -0.016 0.000 1.089 111 E CA 1.877 58.266 56.400 -0.018 0.000 0.947 111 E CB 0.032 29.724 29.700 -0.013 0.000 0.808 111 E HN 0.519 nan 8.360 nan 0.000 0.471 112 D N -1.029 119.363 120.400 -0.013 0.000 2.804 112 D HA 0.040 4.680 4.640 -0.000 0.000 0.308 112 D C -0.283 176.013 176.300 -0.005 0.000 1.371 112 D CA -0.011 53.984 54.000 -0.008 0.000 0.823 112 D CB 0.242 41.040 40.800 -0.004 0.000 1.126 112 D HN 0.040 nan 8.370 nan 0.000 0.467 113 D N -0.070 120.323 120.400 -0.012 0.000 2.350 113 D HA 0.023 4.663 4.640 -0.000 0.000 0.213 113 D C 1.503 177.800 176.300 -0.005 0.000 1.031 113 D CA 0.105 54.101 54.000 -0.007 0.000 0.861 113 D CB 0.644 41.432 40.800 -0.019 0.000 0.926 113 D HN 0.255 nan 8.370 nan 0.000 0.520 114 K N 0.538 120.930 120.400 -0.013 0.000 2.519 114 K HA -0.057 4.263 4.320 -0.000 0.000 0.196 114 K C 1.847 178.458 176.600 0.017 0.000 1.041 114 K CA 0.501 56.782 56.287 -0.009 0.000 0.954 114 K CB 0.117 32.608 32.500 -0.016 0.000 0.774 114 K HN 0.051 nan 8.250 nan 0.000 0.480 115 G N 1.688 110.500 108.800 0.021 0.000 2.496 115 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.214 115 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.214 115 G C 1.630 176.559 174.900 0.049 0.000 1.234 115 G CA 0.734 45.852 45.100 0.029 0.000 0.807 115 G HN 0.316 nan 8.290 nan 0.000 0.543 116 A N 0.986 123.841 122.820 0.057 0.000 1.972 116 A HA 0.281 4.601 4.320 -0.000 0.000 0.219 116 A C 2.777 180.448 177.584 0.144 0.000 1.169 116 A CA 2.169 54.254 52.037 0.079 0.000 0.635 116 A CB -0.789 18.255 19.000 0.074 0.000 0.810 116 A HN 0.845 nan 8.150 nan 0.000 0.446 117 A N 0.518 123.439 122.820 0.169 0.000 1.859 117 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 117 A C 2.108 179.898 177.584 0.342 0.000 1.198 117 A CA 1.850 54.068 52.037 0.301 0.000 0.629 117 A CB -0.756 18.267 19.000 0.039 0.000 0.830 117 A HN 0.529 nan 8.150 nan 0.000 0.446 118 I N -0.956 119.715 120.570 0.169 0.000 2.315 118 I HA 0.068 4.238 4.170 -0.000 0.000 0.248 118 I C 1.397 177.571 176.117 0.096 0.000 1.117 118 I CA 0.738 62.117 61.300 0.132 0.000 1.404 118 I CB -1.143 36.899 38.000 0.070 0.000 1.071 118 I HN 0.599 nan 8.210 nan 0.000 0.419 119 G N 1.927 110.771 108.800 0.073 0.000 2.722 119 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.686 119 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.686 119 G C -0.183 174.733 174.900 0.027 0.000 1.282 119 G CA -0.541 44.582 45.100 0.038 0.000 0.817 119 G HN 0.353 nan 8.290 nan 0.000 0.605 120 K N 0.973 121.383 120.400 0.017 0.000 2.320 120 K HA 0.404 4.724 4.320 -0.000 0.000 0.273 120 K C 1.409 178.016 176.600 0.011 0.000 1.146 120 K CA 1.318 57.613 56.287 0.013 0.000 1.144 120 K CB -0.678 31.827 32.500 0.009 0.000 0.878 120 K HN 2.394 nan 8.250 nan 0.000 0.458 121 G N 3.197 112.005 108.800 0.014 0.000 2.248 121 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.263 121 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.263 121 G C 0.725 175.634 174.900 0.014 0.000 1.082 121 G CA 0.147 45.255 45.100 0.012 0.000 0.863 121 G HN 1.274 nan 8.290 nan 0.000 0.495 122 G N 0.060 108.873 108.800 0.022 0.000 2.284 122 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.268 122 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.268 122 G C 1.501 176.414 174.900 0.022 0.000 0.980 122 G CA 1.821 46.939 45.100 0.029 0.000 0.631 122 G HN 1.641 nan 8.290 nan 0.000 0.548 123 K N 0.274 120.679 120.400 0.009 0.000 2.137 123 K HA -0.320 4.000 4.320 -0.000 0.000 0.216 123 K C 2.092 178.679 176.600 -0.022 0.000 1.052 123 K CA 2.214 58.498 56.287 -0.006 0.000 0.939 123 K CB -0.369 32.126 32.500 -0.008 0.000 0.724 123 K HN 0.525 nan 8.250 nan 0.000 0.465 124 N N 0.058 118.748 118.700 -0.017 0.000 2.109 124 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 124 N C 1.819 177.286 175.510 -0.071 0.000 1.034 124 N CA 1.555 54.564 53.050 -0.070 0.000 0.846 124 N CB -0.010 38.458 38.487 -0.032 0.000 1.010 124 N HN 0.090 nan 8.380 nan 0.000 0.425 125 V N 1.867 121.825 119.914 0.073 0.000 2.759 125 V HA -0.146 3.974 4.120 -0.000 0.000 0.256 125 V C 2.443 178.578 176.094 0.069 0.000 1.080 125 V CA 1.294 63.689 62.300 0.158 0.000 1.101 125 V CB -0.450 31.482 31.823 0.182 0.000 0.698 125 V HN 0.370 nan 8.190 nan 0.000 0.477 126 K N 0.555 120.969 120.400 0.024 0.000 2.155 126 K HA -0.165 4.155 4.320 -0.000 0.000 0.203 126 K C 2.351 178.943 176.600 -0.013 0.000 1.052 126 K CA 1.157 57.450 56.287 0.010 0.000 0.948 126 K CB -0.099 32.402 32.500 0.002 0.000 0.728 126 K HN 0.340 nan 8.250 nan 0.000 0.448 127 R N 0.291 120.761 120.500 -0.049 0.000 2.096 127 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 127 R C 2.105 178.360 176.300 -0.076 0.000 1.127 127 R CA 1.313 57.366 56.100 -0.078 0.000 0.968 127 R CB -0.264 29.961 30.300 -0.125 0.000 0.861 127 R HN 0.271 nan 8.270 nan 0.000 0.440 128 A N 1.305 124.070 122.820 -0.092 0.000 1.858 128 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 128 A C 2.169 179.775 177.584 0.036 0.000 1.190 128 A CA 1.532 53.550 52.037 -0.030 0.000 0.617 128 A CB -0.516 18.556 19.000 0.120 0.000 0.827 128 A HN 0.366 nan 8.150 nan 0.000 0.443 129 R N -0.561 119.969 120.500 0.050 0.000 2.094 129 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 129 R C 2.166 178.491 176.300 0.043 0.000 1.137 129 R CA 1.711 57.841 56.100 0.050 0.000 0.943 129 R CB -0.738 29.587 30.300 0.042 0.000 0.850 129 R HN 0.505 nan 8.270 nan 0.000 0.433 130 L N 0.288 121.526 121.223 0.024 0.000 2.012 130 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 130 L C 2.449 179.342 176.870 0.039 0.000 1.073 130 L CA 1.280 56.131 54.840 0.019 0.000 0.748 130 L CB -0.408 41.647 42.059 -0.007 0.000 0.891 130 L HN 0.087 nan 8.230 nan 0.000 0.431 131 V N -0.231 119.709 119.914 0.044 0.000 2.379 131 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 131 V C 2.280 178.480 176.094 0.177 0.000 1.044 131 V CA 1.439 63.795 62.300 0.093 0.000 1.036 131 V CB -0.337 31.532 31.823 0.076 0.000 0.664 131 V HN 0.348 nan 8.190 nan 0.000 0.453 132 L N 0.060 121.367 121.223 0.140 0.000 2.201 132 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 132 L C 2.665 179.671 176.870 0.227 0.000 1.105 132 L CA 1.565 56.518 54.840 0.189 0.000 0.775 132 L CB -0.578 41.511 42.059 0.049 0.000 0.913 132 L HN 0.413 nan 8.230 nan 0.000 0.440 133 S N 0.013 115.796 115.700 0.139 0.000 2.383 133 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 133 S C 2.018 176.680 174.600 0.104 0.000 1.026 133 S CA 1.234 59.499 58.200 0.108 0.000 0.981 133 S CB 0.107 63.346 63.200 0.065 0.000 0.818 133 S HN 0.207 nan 8.310 nan 0.000 0.472 134 K N 0.939 121.400 120.400 0.103 0.000 2.116 134 K HA 0.303 4.623 4.320 -0.000 0.000 0.203 134 K C 1.761 178.414 176.600 0.088 0.000 1.052 134 K CA 0.947 57.276 56.287 0.069 0.000 0.952 134 K CB -0.248 32.274 32.500 0.036 0.000 0.729 134 K HN 0.385 nan 8.250 nan 0.000 0.446 135 L N -1.686 119.649 121.223 0.187 0.000 2.515 135 L HA 0.203 4.543 4.340 -0.000 0.000 0.223 135 L C 0.577 177.393 176.870 -0.090 0.000 1.079 135 L CA 0.289 55.211 54.840 0.137 0.000 0.857 135 L CB 0.223 42.495 42.059 0.354 0.000 1.050 135 L HN 0.015 nan 8.230 nan 0.000 0.476 136 F N -0.538 119.471 119.950 0.099 0.000 2.746 136 F HA 0.385 4.911 4.527 -0.000 0.000 0.320 136 F C 1.643 177.474 175.800 0.052 0.000 1.097 136 F CA 0.112 58.158 58.000 0.076 0.000 1.195 136 F CB 0.503 39.542 39.000 0.065 0.000 1.056 136 F HN 0.037 nan 8.300 nan 0.000 0.562 137 G N 0.980 109.883 108.800 0.173 0.000 2.175 137 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.265 137 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.265 137 G C 0.210 175.177 174.900 0.112 0.000 0.979 137 G CA 0.322 45.488 45.100 0.110 0.000 0.663 137 G HN 0.165 nan 8.290 nan 0.000 0.533 138 V N 0.074 120.076 119.914 0.147 0.000 2.572 138 V HA 0.421 4.541 4.120 -0.000 0.000 0.291 138 V C 1.145 177.284 176.094 0.075 0.000 1.039 138 V CA 0.832 63.194 62.300 0.102 0.000 1.055 138 V CB 1.613 33.492 31.823 0.094 0.000 0.969 138 V HN 0.318 nan 8.190 nan 0.000 0.482 139 E N 2.447 122.679 120.200 0.053 0.000 2.583 139 E HA 0.280 4.630 4.350 -0.000 0.000 0.213 139 E C -0.149 176.471 176.600 0.034 0.000 0.989 139 E CA -0.058 56.367 56.400 0.042 0.000 0.991 139 E CB 0.464 30.185 29.700 0.034 0.000 1.040 139 E HN 0.565 nan 8.360 nan 0.000 0.481 140 K N -0.431 119.989 120.400 0.033 0.000 2.571 140 K HA 0.458 4.778 4.320 -0.000 0.000 0.252 140 K C -1.882 174.733 176.600 0.024 0.000 0.956 140 K CA -0.590 55.713 56.287 0.026 0.000 0.822 140 K CB 1.483 33.994 32.500 0.018 0.000 1.286 140 K HN -0.145 nan 8.250 nan 0.000 0.439 141 V N 3.820 123.751 119.914 0.028 0.000 2.656 141 V HA 0.685 4.805 4.120 -0.000 0.000 0.307 141 V C -1.002 175.100 176.094 0.013 0.000 1.051 141 V CA -0.876 61.441 62.300 0.027 0.000 0.893 141 V CB 2.021 33.883 31.823 0.066 0.000 0.999 141 V HN 0.519 nan 8.190 nan 0.000 0.426 142 V N 5.157 125.062 119.914 -0.014 0.000 2.569 142 V HA 0.446 4.566 4.120 -0.000 0.000 0.301 142 V C -0.639 175.413 176.094 -0.070 0.000 1.044 142 V CA -0.473 61.810 62.300 -0.029 0.000 0.874 142 V CB 2.027 33.835 31.823 -0.025 0.000 1.002 142 V HN 0.633 nan 8.190 nan 0.000 0.424 143 I N 5.488 126.012 120.570 -0.076 0.000 2.308 143 I HA 0.499 4.669 4.170 -0.000 0.000 0.293 143 I C 0.538 176.602 176.117 -0.088 0.000 1.078 143 I CA 0.260 61.485 61.300 -0.126 0.000 1.292 143 I CB 0.371 38.295 38.000 -0.126 0.000 1.423 143 I HN 0.633 nan 8.210 nan 0.000 0.493 144 R N 0.000 120.444 120.500 -0.093 0.000 2.786 144 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 144 R CA 0.000 56.060 56.100 -0.066 0.000 0.921 144 R CB 0.000 30.269 30.300 -0.052 0.000 0.687 144 R HN 0.000 nan 8.270 nan 0.000 0.535