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 1p84_1_G DATA FIRST_RESID 3 DATA SEQUENCE QSFTSIARIG DYILKSPVLS KLCVPVANQF INLAGYKKLG LKFDDLIAEE DATA SEQUENCE NPIMQTALRR LPEDESYARA YRIIRAHQTE LTHHLLPRNE WIKAQEDVPY DATA SEQUENCE LLPYILEAEA AAKEKDELDN IEVSK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.915 176.000 -0.142 0.000 1.003 3 Q CA 0.000 55.741 55.803 -0.103 0.000 1.022 3 Q CB 0.000 28.662 28.738 -0.127 0.000 1.108 4 S N 2.108 117.758 115.700 -0.084 0.000 2.593 4 S HA 0.319 4.789 4.470 0.000 0.000 0.269 4 S C 0.521 175.074 174.600 -0.078 0.000 1.334 4 S CA -0.365 57.815 58.200 -0.032 0.000 1.015 4 S CB 0.318 63.533 63.200 0.025 0.000 0.912 4 S HN 0.559 nan 8.310 nan 0.000 0.541 5 F N 0.854 120.810 119.950 0.010 0.000 2.407 5 F HA 0.035 4.563 4.527 0.000 0.000 0.299 5 F C 2.745 178.548 175.800 0.005 0.000 1.097 5 F CA 1.055 59.063 58.000 0.013 0.000 1.422 5 F CB -0.714 38.296 39.000 0.017 0.000 1.067 5 F HN 0.622 nan 8.300 nan 0.000 0.539 6 T N -1.406 113.242 114.554 0.156 0.000 2.746 6 T HA -0.216 4.134 4.350 0.000 0.000 0.267 6 T C 2.319 177.047 174.700 0.045 0.000 1.039 6 T CA 1.687 63.839 62.100 0.087 0.000 1.142 6 T CB -0.438 68.466 68.868 0.059 0.000 0.866 6 T HN 0.262 nan 8.240 nan 0.000 0.444 7 S N 0.596 116.305 115.700 0.015 0.000 2.368 7 S HA -0.024 4.446 4.470 0.000 0.000 0.224 7 S C 2.078 176.661 174.600 -0.028 0.000 1.029 7 S CA 0.783 58.972 58.200 -0.018 0.000 0.988 7 S CB -0.496 62.680 63.200 -0.040 0.000 0.838 7 S HN 0.470 nan 8.310 nan 0.000 0.462 8 I N 1.688 122.232 120.570 -0.043 0.000 2.226 8 I HA -0.168 4.002 4.170 0.000 0.000 0.245 8 I C 2.855 178.975 176.117 0.005 0.000 1.100 8 I CA 1.173 62.442 61.300 -0.052 0.000 1.374 8 I CB -0.560 37.369 38.000 -0.118 0.000 1.057 8 I HN 0.408 nan 8.210 nan 0.000 0.413 9 A N 0.694 123.544 122.820 0.049 0.000 1.902 9 A HA -0.239 4.081 4.320 0.000 0.000 0.217 9 A C 2.426 180.036 177.584 0.043 0.000 1.181 9 A CA 1.686 53.758 52.037 0.058 0.000 0.623 9 A CB -0.645 18.401 19.000 0.075 0.000 0.818 9 A HN 0.330 nan 8.150 nan 0.000 0.443 10 R N -0.196 120.323 120.500 0.031 0.000 2.103 10 R HA -0.166 4.174 4.340 0.000 0.000 0.234 10 R C 2.018 178.341 176.300 0.039 0.000 1.132 10 R CA 2.238 58.355 56.100 0.029 0.000 0.925 10 R CB -0.503 29.798 30.300 0.001 0.000 0.842 10 R HN 0.544 nan 8.270 nan 0.000 0.430 11 I N -0.071 120.501 120.570 0.003 0.000 2.163 11 I HA -0.204 3.966 4.170 0.000 0.000 0.243 11 I C 2.514 178.666 176.117 0.058 0.000 1.085 11 I CA 1.561 62.861 61.300 0.000 0.000 1.347 11 I CB -0.688 37.287 38.000 -0.041 0.000 1.044 11 I HN 0.482 nan 8.210 nan 0.000 0.408 12 G N 0.213 109.033 108.800 0.033 0.000 2.422 12 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 12 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 12 G C 1.293 176.224 174.900 0.053 0.000 1.146 12 G CA 0.862 45.981 45.100 0.031 0.000 0.769 12 G HN 0.289 nan 8.290 nan 0.000 0.547 13 D N -0.728 119.712 120.400 0.067 0.000 2.149 13 D HA -0.082 4.558 4.640 0.000 0.000 0.201 13 D C 1.898 178.247 176.300 0.081 0.000 0.972 13 D CA 0.544 54.581 54.000 0.061 0.000 0.835 13 D CB -0.285 40.548 40.800 0.056 0.000 0.966 13 D HN 0.395 nan 8.370 nan 0.000 0.476 14 Y N 1.504 121.797 120.300 -0.012 0.000 2.128 14 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 14 Y C 2.216 178.108 175.900 -0.014 0.000 1.154 14 Y CA 1.448 59.540 58.100 -0.012 0.000 1.149 14 Y CB -0.273 38.179 38.460 -0.014 0.000 0.976 14 Y HN -0.109 nan 8.280 nan 0.000 0.505 15 I N -0.858 119.808 120.570 0.160 0.000 2.252 15 I HA -0.277 3.894 4.170 0.000 0.000 0.245 15 I C 2.067 178.169 176.117 -0.025 0.000 1.102 15 I CA 0.779 62.114 61.300 0.059 0.000 1.385 15 I CB -0.351 37.696 38.000 0.079 0.000 1.064 15 I HN 0.256 nan 8.210 nan 0.000 0.414 16 L N 0.798 122.016 121.223 -0.009 0.000 2.131 16 L HA -0.187 4.153 4.340 0.000 0.000 0.210 16 L C 2.329 179.171 176.870 -0.046 0.000 1.092 16 L CA 1.838 56.666 54.840 -0.021 0.000 0.759 16 L CB -0.684 41.373 42.059 -0.003 0.000 0.903 16 L HN 0.129 nan 8.230 nan 0.000 0.435 17 K N -1.388 118.966 120.400 -0.077 0.000 2.044 17 K HA 0.007 4.327 4.320 0.000 0.000 0.204 17 K C 1.036 177.562 176.600 -0.125 0.000 1.049 17 K CA 0.641 56.871 56.287 -0.095 0.000 0.945 17 K CB -0.237 32.201 32.500 -0.103 0.000 0.724 17 K HN 0.198 nan 8.250 nan 0.000 0.440 18 S N 2.014 117.595 115.700 -0.199 0.000 2.509 18 S HA 0.069 4.539 4.470 0.000 0.000 0.287 18 S C -2.078 172.457 174.600 -0.108 0.000 1.248 18 S CA -1.379 56.708 58.200 -0.189 0.000 1.089 18 S CB 0.695 63.721 63.200 -0.290 0.000 0.900 18 S HN -0.073 nan 8.310 nan 0.000 0.496 19 P HA -0.042 nan 4.420 nan 0.000 0.230 19 P C 1.211 178.486 177.300 -0.041 0.000 1.158 19 P CA 0.342 63.413 63.100 -0.050 0.000 0.769 19 P CB 0.081 31.756 31.700 -0.041 0.000 0.807 20 V N -0.509 119.376 119.914 -0.048 0.000 2.255 20 V HA -0.175 3.945 4.120 0.000 0.000 0.243 20 V C 2.220 178.299 176.094 -0.024 0.000 1.038 20 V CA 1.593 63.874 62.300 -0.032 0.000 1.008 20 V CB -1.155 30.649 31.823 -0.031 0.000 0.645 20 V HN 0.035 nan 8.190 nan 0.000 0.449 21 L N 0.072 121.277 121.223 -0.029 0.000 2.131 21 L HA 0.008 4.348 4.340 0.000 0.000 0.206 21 L C 2.647 179.507 176.870 -0.017 0.000 1.087 21 L CA 1.901 56.733 54.840 -0.014 0.000 0.767 21 L CB -1.856 40.205 42.059 0.003 0.000 0.917 21 L HN 0.440 nan 8.230 nan 0.000 0.441 22 S N 0.033 115.716 115.700 -0.029 0.000 2.420 22 S HA -0.213 4.258 4.470 0.000 0.000 0.237 22 S C 1.869 176.460 174.600 -0.015 0.000 1.023 22 S CA 1.519 59.706 58.200 -0.023 0.000 0.991 22 S CB 0.020 63.201 63.200 -0.032 0.000 0.792 22 S HN 0.462 nan 8.310 nan 0.000 0.488 23 K N -0.352 120.039 120.400 -0.014 0.000 2.323 23 K HA 0.199 4.519 4.320 0.000 0.000 0.197 23 K C 1.752 178.349 176.600 -0.006 0.000 1.043 23 K CA 0.292 56.573 56.287 -0.009 0.000 0.997 23 K CB -0.044 32.451 32.500 -0.009 0.000 0.807 23 K HN 0.258 nan 8.250 nan 0.000 0.497 24 L N 0.478 121.696 121.223 -0.007 0.000 2.102 24 L HA -0.031 4.309 4.340 0.000 0.000 0.202 24 L C 1.871 178.737 176.870 -0.007 0.000 1.076 24 L CA 1.639 56.476 54.840 -0.006 0.000 0.761 24 L CB -0.286 41.770 42.059 -0.006 0.000 0.921 24 L HN 0.102 nan 8.230 nan 0.000 0.444 25 C N -1.794 117.500 119.300 -0.010 0.000 2.576 25 C HA 0.002 4.462 4.460 0.000 0.000 0.281 25 C C 2.653 177.635 174.990 -0.013 0.000 1.292 25 C CA 0.547 59.555 59.018 -0.017 0.000 1.697 25 C CB -0.613 27.115 27.740 -0.021 0.000 2.109 25 C HN 0.422 nan 8.230 nan 0.000 0.497 26 V N 2.323 122.233 119.914 -0.008 0.000 2.313 26 V HA -0.227 3.893 4.120 0.000 0.000 0.253 26 V C -0.297 175.804 176.094 0.011 0.000 1.070 26 V CA 2.575 64.876 62.300 0.000 0.000 1.057 26 V CB -1.909 29.916 31.823 0.003 0.000 0.653 26 V HN 0.428 nan 8.190 nan 0.000 0.450 27 P HA -0.077 nan 4.420 nan 0.000 0.218 27 P C 1.842 179.158 177.300 0.027 0.000 1.149 27 P CA 1.097 64.208 63.100 0.018 0.000 0.817 27 P CB -0.031 31.677 31.700 0.013 0.000 0.785 28 V N 0.159 120.085 119.914 0.019 0.000 2.323 28 V HA -0.208 3.912 4.120 0.000 0.000 0.244 28 V C 2.457 178.584 176.094 0.055 0.000 1.041 28 V CA 2.145 64.462 62.300 0.028 0.000 1.025 28 V CB -1.757 30.065 31.823 -0.002 0.000 0.656 28 V HN 0.085 nan 8.190 nan 0.000 0.451 29 A N 0.148 122.983 122.820 0.026 0.000 1.940 29 A HA -0.277 4.043 4.320 0.000 0.000 0.219 29 A C 2.087 179.749 177.584 0.130 0.000 1.176 29 A CA 2.260 54.327 52.037 0.049 0.000 0.631 29 A CB -0.859 18.138 19.000 -0.005 0.000 0.814 29 A HN 0.674 nan 8.150 nan 0.000 0.446 30 N N -1.203 117.546 118.700 0.082 0.000 2.188 30 N HA -0.192 4.548 4.740 0.000 0.000 0.184 30 N C 2.011 177.568 175.510 0.077 0.000 1.018 30 N CA 1.335 54.429 53.050 0.074 0.000 0.858 30 N CB -0.065 38.450 38.487 0.047 0.000 0.989 30 N HN 0.562 nan 8.380 nan 0.000 0.426 31 Q N 0.841 120.694 119.800 0.088 0.000 2.123 31 Q HA -0.073 4.267 4.340 0.000 0.000 0.199 31 Q C 1.640 177.704 176.000 0.107 0.000 0.966 31 Q CA 1.185 57.034 55.803 0.076 0.000 0.845 31 Q CB -0.411 28.370 28.738 0.071 0.000 0.907 31 Q HN 0.381 nan 8.270 nan 0.000 0.439 32 F N 0.013 119.959 119.950 -0.006 0.000 2.075 32 F HA -0.144 4.383 4.527 0.000 0.000 0.297 32 F C 1.767 177.571 175.800 0.006 0.000 1.113 32 F CA 1.548 59.548 58.000 0.001 0.000 1.218 32 F CB -0.164 38.837 39.000 0.001 0.000 0.984 32 F HN 0.088 nan 8.300 nan 0.000 0.472 33 I N 0.682 121.319 120.570 0.113 0.000 2.264 33 I HA -0.359 3.811 4.170 0.000 0.000 0.248 33 I C 1.796 177.801 176.117 -0.187 0.000 1.111 33 I CA 1.259 62.555 61.300 -0.006 0.000 1.382 33 I CB -0.609 37.454 38.000 0.105 0.000 1.060 33 I HN 0.297 nan 8.210 nan 0.000 0.418 34 N N 0.625 119.247 118.700 -0.131 0.000 2.300 34 N HA -0.040 4.700 4.740 0.000 0.000 0.179 34 N C 1.933 177.327 175.510 -0.193 0.000 1.016 34 N CA 1.026 53.977 53.050 -0.165 0.000 0.876 34 N CB -0.129 38.313 38.487 -0.075 0.000 0.979 34 N HN 0.343 nan 8.380 nan 0.000 0.432 35 L N 0.713 121.833 121.223 -0.171 0.000 2.156 35 L HA -0.005 4.335 4.340 0.000 0.000 0.208 35 L C 2.374 179.107 176.870 -0.229 0.000 1.095 35 L CA 0.544 55.282 54.840 -0.170 0.000 0.770 35 L CB -0.396 41.587 42.059 -0.127 0.000 0.914 35 L HN 0.077 nan 8.230 nan 0.000 0.439 36 A N 0.038 122.668 122.820 -0.317 0.000 1.908 36 A HA -0.124 4.196 4.320 0.000 0.000 0.218 36 A C 2.021 179.498 177.584 -0.179 0.000 1.181 36 A CA 1.738 53.623 52.037 -0.253 0.000 0.627 36 A CB -0.935 17.966 19.000 -0.165 0.000 0.818 36 A HN 0.551 nan 8.150 nan 0.000 0.445 37 G N -2.090 106.534 108.800 -0.295 0.000 2.162 37 G HA2 -0.419 3.542 3.960 0.000 0.000 0.260 37 G HA3 -0.419 3.542 3.960 0.000 0.000 0.260 37 G C 0.728 175.436 174.900 -0.320 0.000 0.976 37 G CA 1.126 46.024 45.100 -0.337 0.000 0.655 37 G HN 1.404 nan 8.290 nan 0.000 0.533 38 Y N 0.113 120.316 120.300 -0.163 0.000 2.333 38 Y HA 0.147 4.697 4.550 0.000 0.000 0.290 38 Y C 2.346 178.152 175.900 -0.157 0.000 1.144 38 Y CA 1.526 59.547 58.100 -0.133 0.000 1.228 38 Y CB -0.467 37.956 38.460 -0.060 0.000 0.985 38 Y HN 0.277 nan 8.280 nan 0.000 0.542 39 K N 0.859 120.947 120.400 -0.519 0.000 2.211 39 K HA -0.104 4.216 4.320 0.000 0.000 0.203 39 K C 1.722 178.066 176.600 -0.426 0.000 1.050 39 K CA 1.521 57.604 56.287 -0.339 0.000 0.945 39 K CB -0.138 32.126 32.500 -0.393 0.000 0.732 39 K HN 0.395 nan 8.250 nan 0.000 0.451 40 K N 0.224 120.184 120.400 -0.733 0.000 2.439 40 K HA -0.051 4.269 4.320 0.000 0.000 0.197 40 K C 1.067 177.391 176.600 -0.461 0.000 1.041 40 K CA 0.481 56.075 56.287 -1.154 0.000 0.970 40 K CB 0.190 31.990 32.500 -1.168 0.000 0.773 40 K HN -0.041 nan 8.250 nan 0.000 0.479 41 L N -0.562 120.514 121.223 -0.245 0.000 2.640 41 L HA 0.214 4.554 4.340 0.000 0.000 0.230 41 L C 0.941 177.777 176.870 -0.058 0.000 1.123 41 L CA 0.621 55.396 54.840 -0.108 0.000 0.900 41 L CB 0.314 42.319 42.059 -0.090 0.000 1.146 41 L HN 0.351 nan 8.230 nan 0.000 0.484 42 G N -0.373 108.408 108.800 -0.031 0.000 2.136 42 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 42 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 42 G C 0.215 175.132 174.900 0.029 0.000 0.989 42 G CA 0.310 45.421 45.100 0.019 0.000 0.682 42 G HN 0.260 nan 8.290 nan 0.000 0.522 43 L N -0.399 120.865 121.223 0.068 0.000 2.344 43 L HA 0.633 4.973 4.340 0.000 0.000 0.272 43 L C 0.679 177.694 176.870 0.241 0.000 1.035 43 L CA -0.945 53.957 54.840 0.104 0.000 0.807 43 L CB 1.359 43.449 42.059 0.053 0.000 1.237 43 L HN -0.021 nan 8.230 nan 0.000 0.442 44 K N 0.545 121.050 120.400 0.175 0.000 2.156 44 K HA 0.211 4.531 4.320 0.000 0.000 0.254 44 K C 0.453 177.070 176.600 0.029 0.000 0.950 44 K CA -0.644 55.791 56.287 0.246 0.000 0.849 44 K CB 1.773 34.446 32.500 0.288 0.000 1.100 44 K HN 0.365 nan 8.250 nan 0.000 0.434 45 F N 2.475 122.326 119.950 -0.165 0.000 2.115 45 F HA -0.287 4.240 4.527 0.000 0.000 0.300 45 F C 1.270 176.935 175.800 -0.226 0.000 1.092 45 F CA 2.019 59.741 58.000 -0.464 0.000 1.245 45 F CB 0.064 38.892 39.000 -0.285 0.000 0.995 45 F HN 0.654 nan 8.300 nan 0.000 0.481 46 D N 0.340 120.614 120.400 -0.210 0.000 2.265 46 D HA -0.162 4.478 4.640 0.000 0.000 0.208 46 D C 1.750 177.845 176.300 -0.342 0.000 0.977 46 D CA 1.346 55.123 54.000 -0.371 0.000 0.871 46 D CB -0.444 40.027 40.800 -0.547 0.000 0.925 46 D HN 0.389 nan 8.370 nan 0.000 0.485 47 D N -0.485 119.805 120.400 -0.182 0.000 2.219 47 D HA -0.080 4.560 4.640 0.000 0.000 0.205 47 D C 1.666 177.832 176.300 -0.224 0.000 0.970 47 D CA 0.334 54.271 54.000 -0.105 0.000 0.851 47 D CB 0.048 40.830 40.800 -0.030 0.000 0.943 47 D HN 0.195 nan 8.370 nan 0.000 0.488 48 L N 0.614 121.588 121.223 -0.414 0.000 2.492 48 L HA 0.115 4.455 4.340 0.000 0.000 0.223 48 L C 0.830 177.483 176.870 -0.362 0.000 1.132 48 L CA 0.099 54.690 54.840 -0.415 0.000 0.850 48 L CB -0.456 41.259 42.059 -0.573 0.000 0.966 48 L HN -0.028 nan 8.230 nan 0.000 0.454 49 I N 0.763 121.106 120.570 -0.378 0.000 2.683 49 I HA -0.009 4.161 4.170 0.000 0.000 0.286 49 I C 0.992 177.057 176.117 -0.086 0.000 1.175 49 I CA -0.204 60.987 61.300 -0.181 0.000 1.429 49 I CB 0.328 38.265 38.000 -0.105 0.000 1.371 49 I HN 0.081 nan 8.210 nan 0.000 0.569 50 A N 5.991 128.793 122.820 -0.030 0.000 2.522 50 A HA 0.076 4.396 4.320 0.000 0.000 0.256 50 A C 1.143 178.729 177.584 0.003 0.000 1.086 50 A CA -0.280 51.749 52.037 -0.013 0.000 0.763 50 A CB -0.107 18.895 19.000 0.003 0.000 1.024 50 A HN 0.910 nan 8.150 nan 0.000 0.502 51 E N 1.771 121.966 120.200 -0.008 0.000 2.474 51 E HA 0.008 4.358 4.350 0.000 0.000 0.194 51 E C -0.345 176.256 176.600 0.002 0.000 1.041 51 E CA 0.314 56.711 56.400 -0.005 0.000 0.874 51 E CB -0.018 29.674 29.700 -0.014 0.000 0.914 51 E HN 0.668 nan 8.360 nan 0.000 0.498 52 E N 3.063 123.267 120.200 0.006 0.000 2.467 52 E HA 0.106 4.456 4.350 0.000 0.000 0.321 52 E C -0.667 175.939 176.600 0.010 0.000 1.388 52 E CA -0.082 56.322 56.400 0.007 0.000 1.508 52 E CB -0.533 29.171 29.700 0.005 0.000 1.250 52 E HN 0.369 nan 8.360 nan 0.000 0.500 53 N N -0.993 117.715 118.700 0.012 0.000 2.859 53 N HA 0.167 4.908 4.740 0.000 0.000 0.250 53 N C -2.484 173.034 175.510 0.014 0.000 1.341 53 N CA -1.440 51.620 53.050 0.016 0.000 0.881 53 N CB 1.767 40.269 38.487 0.026 0.000 1.516 53 N HN -0.225 nan 8.380 nan 0.000 0.503 54 P HA -0.105 nan 4.420 nan 0.000 0.215 54 P C 1.641 178.949 177.300 0.013 0.000 1.153 54 P CA 0.910 64.017 63.100 0.011 0.000 0.853 54 P CB 0.309 32.016 31.700 0.012 0.000 0.788 55 I N -0.668 119.916 120.570 0.023 0.000 2.127 55 I HA -0.209 3.961 4.170 0.000 0.000 0.241 55 I C 2.523 178.646 176.117 0.011 0.000 1.075 55 I CA 1.565 62.880 61.300 0.026 0.000 1.334 55 I CB -1.404 36.626 38.000 0.050 0.000 1.040 55 I HN -0.012 nan 8.210 nan 0.000 0.405 56 M N -0.092 119.514 119.600 0.010 0.000 2.296 56 M HA -0.157 4.323 4.480 0.000 0.000 0.265 56 M C 2.137 178.424 176.300 -0.022 0.000 1.064 56 M CA 1.339 56.631 55.300 -0.013 0.000 1.109 56 M CB -0.854 31.744 32.600 -0.005 0.000 1.396 56 M HN 0.300 nan 8.290 nan 0.000 0.430 57 Q N -0.909 118.884 119.800 -0.012 0.000 2.123 57 Q HA -0.039 4.301 4.340 0.000 0.000 0.199 57 Q C 2.026 178.011 176.000 -0.024 0.000 0.966 57 Q CA 1.452 57.244 55.803 -0.018 0.000 0.845 57 Q CB -0.663 28.069 28.738 -0.010 0.000 0.907 57 Q HN 0.451 nan 8.270 nan 0.000 0.439 58 T N 1.430 115.975 114.554 -0.015 0.000 2.737 58 T HA -0.095 4.255 4.350 0.000 0.000 0.265 58 T C 1.871 176.554 174.700 -0.028 0.000 1.038 58 T CA 1.465 63.557 62.100 -0.013 0.000 1.144 58 T CB -0.262 68.609 68.868 0.005 0.000 0.866 58 T HN 0.392 nan 8.240 nan 0.000 0.434 59 A N 1.377 124.182 122.820 -0.024 0.000 1.892 59 A HA -0.053 4.267 4.320 0.000 0.000 0.218 59 A C 2.276 179.775 177.584 -0.142 0.000 1.188 59 A CA 1.431 53.446 52.037 -0.038 0.000 0.631 59 A CB -0.975 18.012 19.000 -0.023 0.000 0.822 59 A HN 0.492 nan 8.150 nan 0.000 0.447 60 L N -1.423 119.736 121.223 -0.107 0.000 2.275 60 L HA -0.098 4.242 4.340 0.000 0.000 0.215 60 L C 2.722 179.511 176.870 -0.136 0.000 1.119 60 L CA 1.291 56.060 54.840 -0.117 0.000 0.790 60 L CB -0.361 41.659 42.059 -0.066 0.000 0.919 60 L HN 0.443 nan 8.230 nan 0.000 0.443 61 R N 0.154 120.587 120.500 -0.112 0.000 2.119 61 R HA -0.086 4.254 4.340 0.000 0.000 0.222 61 R C 2.228 178.449 176.300 -0.132 0.000 1.088 61 R CA 0.914 56.956 56.100 -0.098 0.000 0.984 61 R CB 0.138 30.402 30.300 -0.059 0.000 0.884 61 R HN 0.131 nan 8.270 nan 0.000 0.447 62 R N -0.105 120.289 120.500 -0.178 0.000 2.240 62 R HA 0.080 4.420 4.340 0.000 0.000 0.203 62 R C 0.070 176.113 176.300 -0.428 0.000 1.011 62 R CA -0.051 55.924 56.100 -0.208 0.000 1.007 62 R CB -0.033 30.210 30.300 -0.095 0.000 0.911 62 R HN 0.032 nan 8.270 nan 0.000 0.468 63 L N 3.044 123.927 121.223 -0.568 0.000 2.559 63 L HA 0.094 4.434 4.340 0.000 0.000 0.274 63 L C -2.032 174.654 176.870 -0.306 0.000 1.205 63 L CA -1.504 52.975 54.840 -0.601 0.000 0.907 63 L CB 0.163 41.997 42.059 -0.374 0.000 1.153 63 L HN 0.010 nan 8.230 nan 0.000 0.490 64 P HA -0.019 nan 4.420 nan 0.000 0.267 64 P C 0.330 177.515 177.300 -0.191 0.000 1.200 64 P CA -0.066 62.956 63.100 -0.130 0.000 0.772 64 P CB 0.594 32.269 31.700 -0.041 0.000 0.855 65 E N 1.120 121.188 120.200 -0.220 0.000 2.086 65 E HA -0.255 4.095 4.350 0.000 0.000 0.205 65 E C 1.340 177.642 176.600 -0.496 0.000 1.027 65 E CA 1.783 57.938 56.400 -0.408 0.000 0.830 65 E CB -0.139 29.389 29.700 -0.286 0.000 0.751 65 E HN 0.549 nan 8.360 nan 0.000 0.456 66 D N 0.087 120.367 120.400 -0.200 0.000 2.144 66 D HA -0.145 4.495 4.640 0.000 0.000 0.199 66 D C 1.825 178.074 176.300 -0.085 0.000 0.984 66 D CA 0.839 54.801 54.000 -0.063 0.000 0.834 66 D CB -0.040 40.764 40.800 0.006 0.000 0.955 66 D HN 0.264 nan 8.370 nan 0.000 0.465 67 E N 0.613 120.731 120.200 -0.137 0.000 2.107 67 E HA -0.090 4.261 4.350 0.000 0.000 0.191 67 E C 2.089 178.583 176.600 -0.176 0.000 0.982 67 E CA 0.285 56.579 56.400 -0.176 0.000 0.809 67 E CB -0.127 29.470 29.700 -0.171 0.000 0.756 67 E HN 0.048 nan 8.360 nan 0.000 0.459 68 S N 0.051 115.627 115.700 -0.207 0.000 2.356 68 S HA -0.155 4.316 4.470 0.000 0.000 0.223 68 S C 1.953 176.505 174.600 -0.080 0.000 1.032 68 S CA 1.044 59.133 58.200 -0.185 0.000 1.005 68 S CB -0.305 62.720 63.200 -0.292 0.000 0.867 68 S HN 0.345 nan 8.310 nan 0.000 0.449 69 Y N 1.176 121.465 120.300 -0.020 0.000 2.224 69 Y HA -0.079 4.471 4.550 0.000 0.000 0.289 69 Y C 2.772 178.688 175.900 0.027 0.000 1.146 69 Y CA 0.474 58.575 58.100 0.002 0.000 1.182 69 Y CB -0.382 38.072 38.460 -0.010 0.000 0.983 69 Y HN 0.395 nan 8.280 nan 0.000 0.524 70 A N 0.480 123.385 122.820 0.143 0.000 1.898 70 A HA -0.206 4.114 4.320 0.000 0.000 0.216 70 A C 2.189 179.819 177.584 0.076 0.000 1.181 70 A CA 1.567 53.666 52.037 0.105 0.000 0.620 70 A CB -0.674 18.331 19.000 0.008 0.000 0.819 70 A HN 0.395 nan 8.150 nan 0.000 0.442 71 R N -0.389 120.112 120.500 0.001 0.000 2.091 71 R HA -0.134 4.206 4.340 0.000 0.000 0.238 71 R C 2.315 178.650 176.300 0.059 0.000 1.136 71 R CA 1.423 57.532 56.100 0.014 0.000 0.959 71 R CB -0.393 29.925 30.300 0.031 0.000 0.856 71 R HN 0.461 nan 8.270 nan 0.000 0.437 72 A N 0.090 122.967 122.820 0.095 0.000 1.883 72 A HA -0.237 4.083 4.320 0.000 0.000 0.217 72 A C 2.008 179.676 177.584 0.139 0.000 1.186 72 A CA 1.443 53.551 52.037 0.117 0.000 0.624 72 A CB -0.914 18.177 19.000 0.151 0.000 0.822 72 A HN 0.607 nan 8.150 nan 0.000 0.444 73 Y N 0.610 120.939 120.300 0.049 0.000 2.242 73 Y HA -0.142 4.408 4.550 0.000 0.000 0.291 73 Y C 2.437 178.359 175.900 0.037 0.000 1.137 73 Y CA 1.751 59.874 58.100 0.039 0.000 1.181 73 Y CB -0.342 38.138 38.460 0.032 0.000 0.989 73 Y HN 0.257 nan 8.280 nan 0.000 0.527 74 R N -0.139 120.282 120.500 -0.133 0.000 2.075 74 R HA -0.122 4.219 4.340 0.000 0.000 0.232 74 R C 2.312 178.509 176.300 -0.171 0.000 1.126 74 R CA 1.896 57.869 56.100 -0.211 0.000 0.963 74 R CB -0.474 29.788 30.300 -0.063 0.000 0.858 74 R HN 0.389 nan 8.270 nan 0.000 0.435 75 I N 0.685 121.210 120.570 -0.076 0.000 2.226 75 I HA -0.279 3.891 4.170 0.000 0.000 0.245 75 I C 2.279 178.404 176.117 0.013 0.000 1.100 75 I CA 1.355 62.627 61.300 -0.047 0.000 1.374 75 I CB -0.226 37.789 38.000 0.026 0.000 1.057 75 I HN 0.123 nan 8.210 nan 0.000 0.413 76 I N 0.230 120.820 120.570 0.033 0.000 2.179 76 I HA -0.291 3.879 4.170 0.000 0.000 0.242 76 I C 2.801 178.911 176.117 -0.011 0.000 1.088 76 I CA 1.184 62.527 61.300 0.072 0.000 1.357 76 I CB -0.525 37.515 38.000 0.066 0.000 1.051 76 I HN 0.222 nan 8.210 nan 0.000 0.409 77 R N 1.506 121.898 120.500 -0.180 0.000 2.105 77 R HA -0.203 4.137 4.340 0.000 0.000 0.239 77 R C 2.273 178.495 176.300 -0.131 0.000 1.135 77 R CA 1.752 57.718 56.100 -0.224 0.000 0.967 77 R CB -0.230 29.760 30.300 -0.518 0.000 0.861 77 R HN 0.382 nan 8.270 nan 0.000 0.442 78 A N 0.052 122.783 122.820 -0.148 0.000 1.873 78 A HA -0.174 4.146 4.320 0.000 0.000 0.215 78 A C 1.842 179.344 177.584 -0.137 0.000 1.186 78 A CA 1.601 53.544 52.037 -0.156 0.000 0.616 78 A CB -0.780 18.087 19.000 -0.221 0.000 0.823 78 A HN 0.548 nan 8.150 nan 0.000 0.442 79 H N -1.492 117.536 119.070 -0.069 0.000 2.353 79 H HA -0.143 4.413 4.556 0.000 0.000 0.300 79 H C 2.316 177.601 175.328 -0.072 0.000 1.090 79 H CA 1.815 57.825 56.048 -0.063 0.000 1.327 79 H CB 0.075 29.807 29.762 -0.051 0.000 1.383 79 H HN 0.578 nan 8.280 nan 0.000 0.508 80 Q N 0.263 120.097 119.800 0.057 0.000 2.079 80 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 80 Q C 2.050 178.027 176.000 -0.039 0.000 0.974 80 Q CA 2.156 57.959 55.803 0.001 0.000 0.840 80 Q CB -0.190 28.549 28.738 0.001 0.000 0.898 80 Q HN 0.394 nan 8.270 nan 0.000 0.430 81 T N 0.283 114.814 114.554 -0.037 0.000 2.737 81 T HA -0.152 4.198 4.350 0.000 0.000 0.265 81 T C 1.518 176.178 174.700 -0.067 0.000 1.038 81 T CA 1.334 63.413 62.100 -0.035 0.000 1.144 81 T CB -0.413 68.449 68.868 -0.009 0.000 0.866 81 T HN 0.365 nan 8.240 nan 0.000 0.434 82 E N 1.885 122.037 120.200 -0.079 0.000 2.070 82 E HA -0.164 4.186 4.350 0.000 0.000 0.197 82 E C 2.041 178.482 176.600 -0.266 0.000 1.004 82 E CA 1.216 57.545 56.400 -0.118 0.000 0.805 82 E CB -0.618 29.033 29.700 -0.082 0.000 0.744 82 E HN 0.565 nan 8.360 nan 0.000 0.451 83 L N -0.288 120.811 121.223 -0.207 0.000 2.265 83 L HA 0.003 4.343 4.340 0.000 0.000 0.215 83 L C 2.021 178.676 176.870 -0.359 0.000 1.117 83 L CA 2.264 56.938 54.840 -0.277 0.000 0.782 83 L CB -1.463 40.526 42.059 -0.116 0.000 0.914 83 L HN 0.197 nan 8.230 nan 0.000 0.441 84 T N -5.086 109.306 114.554 -0.270 0.000 3.100 84 T HA 0.038 4.388 4.350 0.000 0.000 0.253 84 T C 0.516 175.141 174.700 -0.126 0.000 1.118 84 T CA 0.349 62.309 62.100 -0.233 0.000 1.058 84 T CB -0.730 67.962 68.868 -0.294 0.000 0.953 84 T HN 0.573 nan 8.240 nan 0.000 0.515 85 H N 0.998 120.093 119.070 0.041 0.000 2.839 85 H HA -0.117 4.439 4.556 0.000 0.000 0.298 85 H C -0.361 175.188 175.328 0.368 0.000 1.224 85 H CA 1.082 57.219 56.048 0.147 0.000 1.144 85 H CB -2.095 27.742 29.762 0.126 0.000 1.372 85 H HN 0.590 nan 8.280 nan 0.000 0.408 86 H N -1.037 118.075 119.070 0.069 0.000 2.949 86 H HA 0.757 5.313 4.556 0.000 0.000 0.310 86 H C 0.533 175.890 175.328 0.048 0.000 1.405 86 H CA -0.505 55.584 56.048 0.067 0.000 1.253 86 H CB 1.144 30.943 29.762 0.061 0.000 1.932 86 H HN 0.061 nan 8.280 nan 0.000 0.602 87 L N 0.439 121.784 121.223 0.205 0.000 2.309 87 L HA 0.422 4.762 4.340 0.000 0.000 0.261 87 L C -0.318 176.686 176.870 0.223 0.000 1.021 87 L CA -0.960 53.970 54.840 0.151 0.000 0.823 87 L CB 1.931 44.073 42.059 0.137 0.000 1.366 87 L HN 0.159 nan 8.230 nan 0.000 0.423 88 L N 1.239 122.613 121.223 0.252 0.000 2.464 88 L HA 0.266 4.606 4.340 0.000 0.000 0.264 88 L C -2.142 174.941 176.870 0.355 0.000 1.199 88 L CA -1.559 53.449 54.840 0.281 0.000 0.818 88 L CB 0.204 42.434 42.059 0.286 0.000 1.102 88 L HN 0.235 nan 8.230 nan 0.000 0.473 89 P HA 0.107 nan 4.420 nan 0.000 0.271 89 P C 0.027 177.209 177.300 -0.197 0.000 1.216 89 P CA -0.191 62.923 63.100 0.024 0.000 0.771 89 P CB 0.551 32.254 31.700 0.004 0.000 0.864 90 R N 2.875 123.029 120.500 -0.576 0.000 2.198 90 R HA -0.269 4.071 4.340 0.000 0.000 0.258 90 R C 1.359 177.174 176.300 -0.809 0.000 1.173 90 R CA 2.310 57.562 56.100 -1.412 0.000 0.991 90 R CB -1.023 28.562 30.300 -1.192 0.000 0.879 90 R HN 0.670 nan 8.270 nan 0.000 0.460 91 N N 0.373 118.851 118.700 -0.370 0.000 2.571 91 N HA -0.118 4.622 4.740 0.000 0.000 0.189 91 N C 0.842 176.316 175.510 -0.060 0.000 1.154 91 N CA 0.771 53.714 53.050 -0.179 0.000 0.907 91 N CB 0.137 38.557 38.487 -0.111 0.000 0.977 91 N HN 0.369 nan 8.380 nan 0.000 0.449 92 E N -1.208 118.982 120.200 -0.015 0.000 2.489 92 E HA 0.045 4.395 4.350 0.000 0.000 0.204 92 E C -0.430 176.325 176.600 0.259 0.000 1.006 92 E CA -0.486 55.987 56.400 0.122 0.000 0.936 92 E CB 0.163 29.947 29.700 0.140 0.000 1.002 92 E HN 0.311 nan 8.360 nan 0.000 0.488 93 W N 1.499 122.808 121.300 0.015 0.000 2.170 93 W HA 0.048 4.708 4.660 0.000 0.000 0.342 93 W C 0.703 177.232 176.519 0.017 0.000 1.294 93 W CA -0.931 56.418 57.345 0.007 0.000 1.246 93 W CB 0.035 29.489 29.460 -0.010 0.000 1.156 93 W HN -0.074 nan 8.180 nan 0.000 0.572 94 I N 3.299 124.010 120.570 0.235 0.000 2.533 94 I HA -0.020 4.150 4.170 0.000 0.000 0.284 94 I C 0.756 176.968 176.117 0.159 0.000 1.109 94 I CA -0.532 60.867 61.300 0.165 0.000 1.412 94 I CB -0.262 37.824 38.000 0.144 0.000 1.396 94 I HN 0.207 nan 8.210 nan 0.000 0.543 95 K N 4.422 124.905 120.400 0.137 0.000 2.118 95 K HA 0.378 4.698 4.320 0.000 0.000 0.264 95 K C 1.051 177.712 176.600 0.103 0.000 1.000 95 K CA -0.371 55.985 56.287 0.116 0.000 0.929 95 K CB 1.150 33.705 32.500 0.092 0.000 1.021 95 K HN 0.659 nan 8.250 nan 0.000 0.463 96 A N 2.216 125.088 122.820 0.087 0.000 1.986 96 A HA -0.245 4.075 4.320 0.000 0.000 0.220 96 A C 1.857 179.494 177.584 0.087 0.000 1.171 96 A CA 1.616 53.703 52.037 0.083 0.000 0.640 96 A CB -0.393 18.646 19.000 0.065 0.000 0.811 96 A HN 0.774 nan 8.150 nan 0.000 0.451 97 Q N -0.117 119.729 119.800 0.077 0.000 2.167 97 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 97 Q C 1.765 177.817 176.000 0.086 0.000 0.970 97 Q CA 1.688 57.534 55.803 0.072 0.000 0.855 97 Q CB -0.212 28.561 28.738 0.059 0.000 0.911 97 Q HN 0.817 nan 8.270 nan 0.000 0.438 98 E N 0.418 120.676 120.200 0.097 0.000 2.158 98 E HA -0.097 4.253 4.350 0.000 0.000 0.191 98 E C 0.238 176.925 176.600 0.145 0.000 0.982 98 E CA 0.505 56.970 56.400 0.109 0.000 0.823 98 E CB 0.046 29.810 29.700 0.106 0.000 0.766 98 E HN 0.218 nan 8.360 nan 0.000 0.468 99 D N 1.631 122.128 120.400 0.163 0.000 2.736 99 D HA -0.001 4.639 4.640 0.000 0.000 0.228 99 D C -0.927 175.497 176.300 0.206 0.000 1.077 99 D CA 0.073 54.203 54.000 0.218 0.000 1.096 99 D CB -0.256 40.690 40.800 0.242 0.000 1.138 99 D HN -0.220 nan 8.370 nan 0.000 0.461 100 V N 3.211 123.249 119.914 0.208 0.000 2.567 100 V HA 0.297 4.417 4.120 0.000 0.000 0.289 100 V C -1.637 174.584 176.094 0.213 0.000 1.049 100 V CA -1.440 60.973 62.300 0.188 0.000 0.969 100 V CB 1.623 33.549 31.823 0.172 0.000 0.995 100 V HN 0.318 nan 8.190 nan 0.000 0.471 101 P HA 0.068 nan 4.420 nan 0.000 0.237 101 P C 0.158 177.469 177.300 0.018 0.000 1.788 101 P CA -0.123 63.006 63.100 0.048 0.000 1.061 101 P CB -0.330 31.395 31.700 0.041 0.000 1.967 102 Y N 0.903 121.245 120.300 0.069 0.000 2.373 102 Y HA -0.033 4.517 4.550 0.000 0.000 0.293 102 Y C 1.595 177.578 175.900 0.137 0.000 1.129 102 Y CA 0.596 58.747 58.100 0.085 0.000 1.226 102 Y CB -0.820 37.691 38.460 0.084 0.000 1.000 102 Y HN 0.079 nan 8.280 nan 0.000 0.549 103 L N -0.253 120.650 121.223 -0.533 0.000 2.354 103 L HA 0.122 4.462 4.340 0.000 0.000 0.212 103 L C 2.047 178.837 176.870 -0.134 0.000 1.091 103 L CA 0.674 55.376 54.840 -0.229 0.000 0.828 103 L CB -0.823 40.920 42.059 -0.526 0.000 0.973 103 L HN 0.365 nan 8.230 nan 0.000 0.461 104 L N 1.471 122.546 121.223 -0.246 0.000 2.034 104 L HA -0.168 4.172 4.340 0.000 0.000 0.217 104 L C -0.597 176.163 176.870 -0.184 0.000 1.077 104 L CA 2.497 57.187 54.840 -0.249 0.000 0.769 104 L CB -1.785 40.184 42.059 -0.151 0.000 0.890 104 L HN 0.233 nan 8.230 nan 0.000 0.435 105 P HA -0.218 nan 4.420 nan 0.000 0.218 105 P C 1.304 178.421 177.300 -0.305 0.000 1.148 105 P CA 1.792 64.730 63.100 -0.270 0.000 0.822 105 P CB -0.247 31.229 31.700 -0.373 0.000 0.784 106 Y N -0.350 119.899 120.300 -0.085 0.000 2.263 106 Y HA -0.033 4.517 4.550 0.000 0.000 0.292 106 Y C 2.698 178.542 175.900 -0.095 0.000 1.130 106 Y CA 0.560 58.615 58.100 -0.074 0.000 1.179 106 Y CB -1.031 37.390 38.460 -0.066 0.000 0.998 106 Y HN -0.186 nan 8.280 nan 0.000 0.532 107 I N -0.381 120.175 120.570 -0.023 0.000 2.252 107 I HA -0.294 3.876 4.170 0.000 0.000 0.245 107 I C 2.011 178.100 176.117 -0.047 0.000 1.102 107 I CA 1.374 62.611 61.300 -0.104 0.000 1.385 107 I CB -0.465 37.312 38.000 -0.371 0.000 1.064 107 I HN 0.216 nan 8.210 nan 0.000 0.414 108 L N 0.380 121.570 121.223 -0.056 0.000 2.093 108 L HA -0.201 4.139 4.340 0.000 0.000 0.208 108 L C 2.633 179.501 176.870 -0.004 0.000 1.085 108 L CA 1.329 56.164 54.840 -0.008 0.000 0.755 108 L CB -0.502 41.547 42.059 -0.016 0.000 0.904 108 L HN 0.299 nan 8.230 nan 0.000 0.435 109 E N 0.430 120.618 120.200 -0.020 0.000 2.051 109 E HA -0.254 4.097 4.350 0.000 0.000 0.192 109 E C 2.227 178.836 176.600 0.015 0.000 0.991 109 E CA 1.254 57.650 56.400 -0.008 0.000 0.799 109 E CB -0.015 29.676 29.700 -0.015 0.000 0.748 109 E HN 0.442 nan 8.360 nan 0.000 0.449 110 A N 1.032 123.868 122.820 0.026 0.000 1.902 110 A HA -0.226 4.094 4.320 0.000 0.000 0.217 110 A C 1.943 179.544 177.584 0.029 0.000 1.181 110 A CA 1.686 53.741 52.037 0.030 0.000 0.623 110 A CB -0.526 18.494 19.000 0.033 0.000 0.818 110 A HN 0.350 nan 8.150 nan 0.000 0.443 111 E N -0.374 119.846 120.200 0.034 0.000 2.110 111 E HA -0.106 4.244 4.350 0.000 0.000 0.193 111 E C 2.314 178.933 176.600 0.031 0.000 0.988 111 E CA 0.891 57.316 56.400 0.042 0.000 0.804 111 E CB -0.254 29.484 29.700 0.065 0.000 0.745 111 E HN 0.633 nan 8.360 nan 0.000 0.458 112 A N 1.474 124.309 122.820 0.024 0.000 1.898 112 A HA -0.071 4.249 4.320 0.000 0.000 0.216 112 A C 2.394 179.987 177.584 0.015 0.000 1.181 112 A CA 1.543 53.590 52.037 0.018 0.000 0.620 112 A CB -0.593 18.414 19.000 0.012 0.000 0.819 112 A HN 0.287 nan 8.150 nan 0.000 0.442 113 A N 0.011 122.840 122.820 0.016 0.000 1.883 113 A HA 0.110 4.430 4.320 0.000 0.000 0.217 113 A C 2.524 180.116 177.584 0.015 0.000 1.186 113 A CA 2.307 54.353 52.037 0.014 0.000 0.624 113 A CB -1.088 17.921 19.000 0.016 0.000 0.822 113 A HN 1.058 nan 8.150 nan 0.000 0.444 114 A N -0.198 122.633 122.820 0.018 0.000 1.877 114 A HA -0.165 4.155 4.320 0.000 0.000 0.216 114 A C 2.086 179.679 177.584 0.015 0.000 1.186 114 A CA 2.435 54.483 52.037 0.017 0.000 0.620 114 A CB -0.454 18.559 19.000 0.022 0.000 0.822 114 A HN 0.455 nan 8.150 nan 0.000 0.443 115 K N 0.372 120.782 120.400 0.016 0.000 2.057 115 K HA -0.176 4.144 4.320 0.000 0.000 0.207 115 K C 1.932 178.538 176.600 0.010 0.000 1.049 115 K CA 2.081 58.377 56.287 0.013 0.000 0.931 115 K CB -0.359 32.150 32.500 0.015 0.000 0.714 115 K HN 0.625 nan 8.250 nan 0.000 0.440 116 E N 0.366 120.572 120.200 0.010 0.000 2.051 116 E HA -0.250 4.100 4.350 0.000 0.000 0.192 116 E C 1.944 178.549 176.600 0.007 0.000 0.991 116 E CA 1.437 57.842 56.400 0.008 0.000 0.799 116 E CB -0.124 29.581 29.700 0.008 0.000 0.748 116 E HN 0.315 nan 8.360 nan 0.000 0.449 117 K N 0.361 120.766 120.400 0.008 0.000 2.063 117 K HA -0.237 4.083 4.320 0.000 0.000 0.208 117 K C 1.868 178.472 176.600 0.006 0.000 1.048 117 K CA 1.931 58.222 56.287 0.007 0.000 0.928 117 K CB -0.181 32.323 32.500 0.008 0.000 0.713 117 K HN 0.082 nan 8.250 nan 0.000 0.442 118 D N 0.402 120.806 120.400 0.007 0.000 2.117 118 D HA -0.153 4.487 4.640 0.000 0.000 0.197 118 D C 1.607 177.910 176.300 0.005 0.000 0.987 118 D CA 1.404 55.408 54.000 0.006 0.000 0.829 118 D CB 0.167 40.971 40.800 0.007 0.000 0.961 118 D HN 0.298 nan 8.370 nan 0.000 0.460 119 E N -0.558 119.644 120.200 0.005 0.000 2.051 119 E HA -0.112 4.238 4.350 0.000 0.000 0.192 119 E C 2.287 178.889 176.600 0.003 0.000 0.991 119 E CA 0.723 57.125 56.400 0.004 0.000 0.799 119 E CB -0.053 29.649 29.700 0.004 0.000 0.748 119 E HN 0.319 nan 8.360 nan 0.000 0.449 120 L N 0.999 122.225 121.223 0.004 0.000 2.083 120 L HA -0.188 4.152 4.340 0.000 0.000 0.209 120 L C 1.733 178.605 176.870 0.003 0.000 1.083 120 L CA 0.779 55.621 54.840 0.003 0.000 0.752 120 L CB -0.285 41.776 42.059 0.004 0.000 0.899 120 L HN 0.108 nan 8.230 nan 0.000 0.433 121 D N -0.124 120.278 120.400 0.003 0.000 2.264 121 D HA -0.110 4.530 4.640 0.000 0.000 0.208 121 D C 1.323 177.625 176.300 0.002 0.000 0.966 121 D CA 0.913 54.915 54.000 0.003 0.000 0.864 121 D CB -0.085 40.717 40.800 0.003 0.000 0.933 121 D HN 0.353 nan 8.370 nan 0.000 0.499 122 N N 0.539 119.240 118.700 0.002 0.000 2.204 122 N HA 0.099 4.840 4.740 0.000 0.000 0.219 122 N C 0.441 175.952 175.510 0.001 0.000 1.151 122 N CA -0.115 52.936 53.050 0.002 0.000 0.867 122 N CB 1.235 39.723 38.487 0.001 0.000 1.043 122 N HN 0.322 nan 8.380 nan 0.000 0.516 123 I N -0.271 120.300 120.570 0.002 0.000 2.668 123 I HA 0.086 4.256 4.170 0.000 0.000 0.285 123 I C 0.282 176.399 176.117 0.001 0.000 1.168 123 I CA 0.099 61.400 61.300 0.001 0.000 1.424 123 I CB 0.464 38.465 38.000 0.002 0.000 1.377 123 I HN -0.183 nan 8.210 nan 0.000 0.560 124 E N 5.177 125.377 120.200 0.001 0.000 2.312 124 E HA 0.580 4.930 4.350 0.000 0.000 0.259 124 E C -0.724 175.876 176.600 0.001 0.000 1.122 124 E CA -0.903 55.497 56.400 0.000 0.000 0.922 124 E CB 2.043 31.743 29.700 0.000 0.000 1.109 124 E HN 0.644 nan 8.360 nan 0.000 0.442 125 V N -1.517 118.397 119.914 0.000 0.000 2.638 125 V HA 0.509 4.629 4.120 0.000 0.000 0.306 125 V C -0.536 175.558 176.094 0.000 0.000 1.052 125 V CA -0.841 61.459 62.300 0.000 0.000 0.885 125 V CB 1.745 33.568 31.823 0.001 0.000 0.999 125 V HN 0.462 nan 8.190 nan 0.000 0.424 126 S N 2.963 118.663 115.700 0.000 0.000 2.474 126 S HA 0.672 5.142 4.470 0.000 0.000 0.321 126 S C -0.130 174.470 174.600 0.000 0.000 1.080 126 S CA -0.605 57.595 58.200 0.000 0.000 1.106 126 S CB 0.797 63.997 63.200 0.000 0.000 0.984 126 S HN 0.835 nan 8.310 nan 0.000 0.464 127 K N 0.000 120.400 120.400 0.000 0.000 2.780 127 K HA 0.000 4.320 4.320 0.000 0.000 0.191 127 K CA 0.000 56.287 56.287 0.000 0.000 0.838 127 K CB 0.000 32.500 32.500 0.000 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543