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 3c1d_1_B DATA FIRST_RESID 8 DATA SEQUENCE GPAYARLLDR AVRILAVRDH SEQELRRKLA APIMGKNGPE EIDATAEDYE DATA SEQUENCE RVIAWCHEHG YLDDSRFVAR FIASRSRKGY GPARIRQELN QKGISREATE DATA SEQUENCE KAMREADIDW AALARDQATR KYGEPLPTVF SEKVKIQRFL LYRGYLMEDI DATA SEQUENCE QDIW 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 8 G C 0.000 174.932 174.900 0.053 0.000 0.946 8 G CA 0.000 45.116 45.100 0.026 0.000 0.502 9 P HA 0.031 nan 4.420 nan 0.000 0.216 9 P C 2.135 179.411 177.300 -0.039 0.000 1.153 9 P CA 2.291 65.381 63.100 -0.016 0.000 0.848 9 P CB 0.133 31.819 31.700 -0.024 0.000 0.787 10 A N -1.062 121.736 122.820 -0.036 0.000 1.877 10 A HA -0.234 4.078 4.320 -0.013 0.000 0.216 10 A C 2.313 179.828 177.584 -0.114 0.000 1.186 10 A CA 1.576 53.563 52.037 -0.083 0.000 0.620 10 A CB -1.916 17.036 19.000 -0.081 0.000 0.822 10 A HN 0.206 nan 8.150 nan 0.000 0.443 11 Y N 0.745 120.946 120.300 -0.164 0.000 2.081 11 Y HA -0.219 4.324 4.550 -0.013 0.000 0.280 11 Y C 2.607 178.387 175.900 -0.200 0.000 1.163 11 Y CA 1.936 59.929 58.100 -0.179 0.000 1.135 11 Y CB -0.509 37.873 38.460 -0.129 0.000 0.970 11 Y HN 0.309 nan 8.280 nan 0.000 0.498 12 A N 0.295 122.986 122.820 -0.214 0.000 1.902 12 A HA -0.210 4.102 4.320 -0.013 0.000 0.217 12 A C 2.216 179.589 177.584 -0.351 0.000 1.181 12 A CA 1.902 53.743 52.037 -0.327 0.000 0.623 12 A CB -0.770 18.163 19.000 -0.112 0.000 0.818 12 A HN 0.499 nan 8.150 nan 0.000 0.443 13 R N -0.134 120.216 120.500 -0.250 0.000 2.081 13 R HA 0.014 4.346 4.340 -0.013 0.000 0.235 13 R C 1.944 178.084 176.300 -0.265 0.000 1.131 13 R CA 1.472 57.440 56.100 -0.219 0.000 0.960 13 R CB -0.715 29.491 30.300 -0.156 0.000 0.856 13 R HN 0.534 nan 8.270 nan 0.000 0.436 14 L N -0.240 120.789 121.223 -0.323 0.000 2.056 14 L HA -0.156 4.176 4.340 -0.013 0.000 0.207 14 L C 2.146 178.779 176.870 -0.395 0.000 1.078 14 L CA 0.804 55.440 54.840 -0.340 0.000 0.749 14 L CB -0.466 41.346 42.059 -0.411 0.000 0.901 14 L HN 0.249 nan 8.230 nan 0.000 0.433 15 L N 0.431 121.304 121.223 -0.584 0.000 2.017 15 L HA -0.267 4.065 4.340 -0.013 0.000 0.208 15 L C 2.085 178.637 176.870 -0.530 0.000 1.073 15 L CA 2.152 56.581 54.840 -0.685 0.000 0.745 15 L CB -0.571 40.865 42.059 -1.038 0.000 0.894 15 L HN 0.254 nan 8.230 nan 0.000 0.432 16 D N -0.860 119.278 120.400 -0.438 0.000 2.133 16 D HA -0.293 4.340 4.640 -0.013 0.000 0.195 16 D C 2.385 178.532 176.300 -0.256 0.000 0.997 16 D CA 1.645 55.453 54.000 -0.321 0.000 0.840 16 D CB -0.102 40.550 40.800 -0.246 0.000 0.947 16 D HN 0.290 nan 8.370 nan 0.000 0.452 17 R N -0.341 120.020 120.500 -0.232 0.000 2.073 17 R HA -0.090 4.243 4.340 -0.013 0.000 0.234 17 R C 2.208 178.403 176.300 -0.175 0.000 1.134 17 R CA 1.493 57.491 56.100 -0.171 0.000 0.952 17 R CB -0.367 29.849 30.300 -0.142 0.000 0.850 17 R HN 0.224 nan 8.270 nan 0.000 0.433 18 A N 0.104 122.798 122.820 -0.210 0.000 1.877 18 A HA -0.100 4.213 4.320 -0.013 0.000 0.216 18 A C 2.260 179.718 177.584 -0.210 0.000 1.186 18 A CA 1.631 53.555 52.037 -0.189 0.000 0.620 18 A CB -0.593 18.304 19.000 -0.171 0.000 0.822 18 A HN 0.229 nan 8.150 nan 0.000 0.443 19 V N 0.042 119.776 119.914 -0.299 0.000 2.343 19 V HA -0.260 3.852 4.120 -0.013 0.000 0.247 19 V C 2.627 178.601 176.094 -0.200 0.000 1.051 19 V CA 2.181 64.258 62.300 -0.373 0.000 1.036 19 V CB -0.851 30.674 31.823 -0.497 0.000 0.654 19 V HN 0.498 nan 8.190 nan 0.000 0.451 20 R N -0.430 119.975 120.500 -0.158 0.000 2.081 20 R HA -0.080 4.252 4.340 -0.013 0.000 0.235 20 R C 2.275 178.545 176.300 -0.049 0.000 1.131 20 R CA 1.601 57.651 56.100 -0.084 0.000 0.960 20 R CB -0.409 29.840 30.300 -0.084 0.000 0.856 20 R HN 0.449 nan 8.270 nan 0.000 0.436 21 I N 0.698 121.216 120.570 -0.086 0.000 2.179 21 I HA -0.293 3.869 4.170 -0.013 0.000 0.242 21 I C 1.949 178.039 176.117 -0.044 0.000 1.088 21 I CA 1.446 62.687 61.300 -0.099 0.000 1.357 21 I CB -0.086 37.785 38.000 -0.215 0.000 1.051 21 I HN 0.146 nan 8.210 nan 0.000 0.409 22 L N -0.184 121.031 121.223 -0.014 0.000 2.477 22 L HA 0.148 4.480 4.340 -0.013 0.000 0.220 22 L C 2.550 179.603 176.870 0.304 0.000 1.106 22 L CA 0.291 55.220 54.840 0.149 0.000 0.851 22 L CB -0.407 41.765 42.059 0.188 0.000 0.994 22 L HN 0.125 nan 8.230 nan 0.000 0.462 23 A N -0.170 122.801 122.820 0.251 0.000 2.067 23 A HA -0.056 4.257 4.320 -0.013 0.000 0.219 23 A C 2.019 179.729 177.584 0.209 0.000 1.158 23 A CA 1.528 53.764 52.037 0.332 0.000 0.661 23 A CB -0.183 18.954 19.000 0.228 0.000 0.801 23 A HN 0.240 nan 8.150 nan 0.000 0.452 24 V N -1.603 118.412 119.914 0.168 0.000 3.572 24 V HA 0.221 4.333 4.120 -0.013 0.000 0.260 24 V C 0.632 176.809 176.094 0.139 0.000 1.324 24 V CA 0.244 62.621 62.300 0.129 0.000 1.068 24 V CB -0.120 31.763 31.823 0.100 0.000 0.837 24 V HN 0.417 nan 8.190 nan 0.000 0.450 25 R N 0.658 121.275 120.500 0.195 0.000 2.574 25 R HA 0.420 4.752 4.340 -0.013 0.000 0.288 25 R C -1.681 174.805 176.300 0.309 0.000 1.004 25 R CA -0.740 55.486 56.100 0.210 0.000 0.895 25 R CB 1.997 32.430 30.300 0.221 0.000 1.191 25 R HN 0.102 nan 8.270 nan 0.000 0.444 26 D N 2.086 122.625 120.400 0.233 0.000 2.390 26 D HA 0.180 4.812 4.640 -0.013 0.000 0.249 26 D C -0.365 176.133 176.300 0.330 0.000 1.144 26 D CA 0.503 54.693 54.000 0.317 0.000 0.880 26 D CB 0.762 41.735 40.800 0.288 0.000 1.182 26 D HN 0.345 nan 8.370 nan 0.000 0.451 27 H N -1.072 118.114 119.070 0.193 0.000 2.821 27 H HA 0.356 4.904 4.556 -0.012 0.000 0.373 27 H C -0.021 175.088 175.328 -0.365 0.000 1.165 27 H CA -0.808 55.232 56.048 -0.013 0.000 1.154 27 H CB 1.332 31.076 29.762 -0.031 0.000 1.765 27 H HN 0.218 nan 8.280 nan 0.000 0.549 28 S N 0.383 115.618 115.700 -0.775 0.000 2.584 28 S HA -0.031 4.432 4.470 -0.013 0.000 0.270 28 S C 1.398 175.846 174.600 -0.253 0.000 1.346 28 S CA -0.218 57.546 58.200 -0.726 0.000 1.018 28 S CB 1.038 63.755 63.200 -0.805 0.000 0.899 28 S HN 0.910 nan 8.310 nan 0.000 0.542 29 E N 0.489 120.596 120.200 -0.156 0.000 2.085 29 E HA -0.247 4.095 4.350 -0.013 0.000 0.194 29 E C 1.814 178.380 176.600 -0.056 0.000 0.994 29 E CA 1.333 57.697 56.400 -0.059 0.000 0.801 29 E CB -0.146 29.590 29.700 0.060 0.000 0.743 29 E HN 0.688 nan 8.360 nan 0.000 0.453 30 Q N 0.523 120.274 119.800 -0.082 0.000 2.084 30 Q HA -0.181 4.152 4.340 -0.013 0.000 0.202 30 Q C 1.947 177.911 176.000 -0.061 0.000 0.978 30 Q CA 1.427 57.189 55.803 -0.069 0.000 0.844 30 Q CB -0.144 28.545 28.738 -0.081 0.000 0.898 30 Q HN 0.465 nan 8.270 nan 0.000 0.426 31 E N 0.232 120.388 120.200 -0.074 0.000 2.058 31 E HA -0.200 4.142 4.350 -0.013 0.000 0.194 31 E C 2.051 178.675 176.600 0.041 0.000 0.997 31 E CA 0.947 57.352 56.400 0.009 0.000 0.801 31 E CB -0.178 29.551 29.700 0.048 0.000 0.746 31 E HN 0.133 nan 8.360 nan 0.000 0.450 32 L N 1.460 122.678 121.223 -0.007 0.000 2.012 32 L HA -0.213 4.119 4.340 -0.013 0.000 0.210 32 L C 2.196 179.040 176.870 -0.043 0.000 1.073 32 L CA 1.721 56.513 54.840 -0.079 0.000 0.748 32 L CB -0.180 41.823 42.059 -0.093 0.000 0.891 32 L HN -0.052 nan 8.230 nan 0.000 0.431 33 R N -0.721 119.762 120.500 -0.028 0.000 2.096 33 R HA -0.212 4.121 4.340 -0.013 0.000 0.240 33 R C 2.397 178.670 176.300 -0.045 0.000 1.139 33 R CA 2.058 58.137 56.100 -0.034 0.000 0.952 33 R CB -0.500 29.770 30.300 -0.049 0.000 0.854 33 R HN 0.385 nan 8.270 nan 0.000 0.436 34 R N 0.563 121.043 120.500 -0.034 0.000 2.091 34 R HA -0.110 4.223 4.340 -0.013 0.000 0.238 34 R C 2.243 178.536 176.300 -0.012 0.000 1.136 34 R CA 1.392 57.477 56.100 -0.025 0.000 0.959 34 R CB -0.050 30.245 30.300 -0.008 0.000 0.856 34 R HN 0.124 nan 8.270 nan 0.000 0.437 35 K N 0.422 120.818 120.400 -0.006 0.000 2.103 35 K HA -0.057 4.255 4.320 -0.013 0.000 0.204 35 K C 2.133 178.729 176.600 -0.006 0.000 1.052 35 K CA 0.837 57.120 56.287 -0.007 0.000 0.945 35 K CB -0.108 32.373 32.500 -0.032 0.000 0.722 35 K HN 0.249 nan 8.250 nan 0.000 0.443 36 L N 0.422 121.648 121.223 0.004 0.000 2.156 36 L HA -0.075 4.257 4.340 -0.013 0.000 0.208 36 L C 2.103 179.057 176.870 0.140 0.000 1.095 36 L CA 0.885 55.766 54.840 0.068 0.000 0.770 36 L CB -0.247 41.890 42.059 0.130 0.000 0.914 36 L HN 0.084 nan 8.230 nan 0.000 0.439 37 A N -0.565 122.281 122.820 0.044 0.000 2.308 37 A HA 0.417 4.729 4.320 -0.013 0.000 0.217 37 A C 1.064 178.652 177.584 0.006 0.000 1.216 37 A CA 0.255 52.289 52.037 -0.004 0.000 0.864 37 A CB -0.242 18.617 19.000 -0.234 0.000 0.902 37 A HN 0.246 nan 8.150 nan 0.000 0.499 38 A N 1.048 123.874 122.820 0.009 0.000 2.351 38 A HA 0.567 4.879 4.320 -0.013 0.000 0.257 38 A C -2.380 175.214 177.584 0.016 0.000 1.087 38 A CA -1.199 50.842 52.037 0.006 0.000 0.798 38 A CB -0.375 18.627 19.000 0.003 0.000 1.033 38 A HN 0.223 nan 8.150 nan 0.000 0.488 39 P HA 0.214 nan 4.420 nan 0.000 0.269 39 P C -0.635 176.668 177.300 0.005 0.000 1.209 39 P CA 0.252 63.358 63.100 0.010 0.000 0.776 39 P CB 0.251 31.954 31.700 0.006 0.000 0.876 40 I N 2.096 122.666 120.570 0.000 0.000 2.532 40 I HA 0.288 4.450 4.170 -0.013 0.000 0.292 40 I C 0.747 176.858 176.117 -0.009 0.000 1.014 40 I CA -0.499 60.796 61.300 -0.009 0.000 1.340 40 I CB 0.436 38.424 38.000 -0.020 0.000 1.422 40 I HN 0.124 nan 8.210 nan 0.000 0.528 41 M N 3.646 123.240 119.600 -0.010 0.000 2.264 41 M HA 0.493 4.965 4.480 -0.013 0.000 0.352 41 M C 0.238 176.531 176.300 -0.013 0.000 1.173 41 M CA -0.031 55.264 55.300 -0.009 0.000 1.075 41 M CB 1.506 34.103 32.600 -0.006 0.000 1.621 41 M HN 0.893 nan 8.290 nan 0.000 0.457 42 G N 2.097 110.890 108.800 -0.012 0.000 3.135 42 G HA2 0.404 4.356 3.960 -0.013 0.000 0.278 42 G HA3 0.404 4.356 3.960 -0.013 0.000 0.278 42 G C 0.289 175.183 174.900 -0.011 0.000 1.302 42 G CA -0.352 44.740 45.100 -0.014 0.000 0.880 42 G HN 0.557 nan 8.290 nan 0.000 0.574 43 K N -0.212 120.181 120.400 -0.011 0.000 2.211 43 K HA -0.042 4.271 4.320 -0.013 0.000 0.203 43 K C 1.018 177.613 176.600 -0.007 0.000 1.050 43 K CA 0.863 57.145 56.287 -0.009 0.000 0.945 43 K CB 0.044 32.538 32.500 -0.010 0.000 0.732 43 K HN 0.377 nan 8.250 nan 0.000 0.451 44 N N -0.063 118.632 118.700 -0.008 0.000 2.328 44 N HA 0.106 4.838 4.740 -0.013 0.000 0.247 44 N C 0.028 175.535 175.510 -0.005 0.000 1.165 44 N CA 0.550 53.597 53.050 -0.006 0.000 0.873 44 N CB 0.728 39.211 38.487 -0.006 0.000 1.125 44 N HN 0.272 nan 8.380 nan 0.000 0.513 45 G N 0.339 109.136 108.800 -0.005 0.000 2.466 45 G HA2 -0.213 3.740 3.960 -0.013 0.000 0.218 45 G HA3 -0.213 3.740 3.960 -0.013 0.000 0.218 45 G C -2.625 172.272 174.900 -0.005 0.000 1.237 45 G CA -0.901 44.197 45.100 -0.004 0.000 0.954 45 G HN 0.184 nan 8.290 nan 0.000 0.580 46 P HA 0.305 nan 4.420 nan 0.000 0.264 46 P C -0.459 176.839 177.300 -0.004 0.000 1.193 46 P CA 0.653 63.752 63.100 -0.003 0.000 0.763 46 P CB 0.770 32.469 31.700 -0.001 0.000 0.810 47 E N 2.770 122.967 120.200 -0.006 0.000 2.145 47 E HA 0.133 4.475 4.350 -0.013 0.000 0.270 47 E C -0.499 176.097 176.600 -0.006 0.000 0.906 47 E CA -0.610 55.785 56.400 -0.009 0.000 0.761 47 E CB 0.878 30.569 29.700 -0.015 0.000 1.116 47 E HN 0.337 nan 8.360 nan 0.000 0.408 48 E N 3.355 123.552 120.200 -0.004 0.000 2.289 48 E HA 0.209 4.552 4.350 -0.013 0.000 0.278 48 E C -0.351 176.246 176.600 -0.004 0.000 1.032 48 E CA -0.252 56.149 56.400 0.001 0.000 0.854 48 E CB 1.401 31.102 29.700 0.003 0.000 1.046 48 E HN 0.528 nan 8.360 nan 0.000 0.409 49 I N 2.332 122.903 120.570 0.002 0.000 2.362 49 I HA 0.108 4.270 4.170 -0.013 0.000 0.289 49 I C -0.119 175.996 176.117 -0.004 0.000 0.994 49 I CA -0.502 60.788 61.300 -0.016 0.000 1.158 49 I CB 1.029 39.005 38.000 -0.039 0.000 1.315 49 I HN 0.163 nan 8.210 nan 0.000 0.451 50 D N 7.564 127.954 120.400 -0.016 0.000 2.801 50 D HA 0.264 4.897 4.640 -0.013 0.000 0.232 50 D C -0.106 176.186 176.300 -0.013 0.000 1.128 50 D CA 0.150 54.148 54.000 -0.003 0.000 1.003 50 D CB 0.159 40.955 40.800 -0.007 0.000 1.110 50 D HN 0.555 nan 8.370 nan 0.000 0.477 51 A N 0.996 123.809 122.820 -0.012 0.000 2.306 51 A HA 0.585 4.897 4.320 -0.013 0.000 0.314 51 A C 0.717 178.342 177.584 0.068 0.000 1.164 51 A CA -0.636 51.363 52.037 -0.063 0.000 0.822 51 A CB 0.763 19.554 19.000 -0.347 0.000 1.130 51 A HN 0.356 nan 8.150 nan 0.000 0.496 52 T N -0.978 113.608 114.554 0.055 0.000 2.847 52 T HA 0.531 4.873 4.350 -0.013 0.000 0.279 52 T C 1.363 176.203 174.700 0.232 0.000 0.984 52 T CA 0.004 62.173 62.100 0.116 0.000 0.988 52 T CB 1.209 70.116 68.868 0.065 0.000 1.040 52 T HN 1.236 nan 8.240 nan 0.000 0.528 53 A N 0.079 123.022 122.820 0.205 0.000 1.908 53 A HA -0.132 4.180 4.320 -0.013 0.000 0.218 53 A C 2.276 179.983 177.584 0.205 0.000 1.181 53 A CA 2.091 54.260 52.037 0.220 0.000 0.627 53 A CB -1.239 17.821 19.000 0.100 0.000 0.818 53 A HN 1.056 nan 8.150 nan 0.000 0.445 54 E N -0.221 120.056 120.200 0.127 0.000 2.085 54 E HA -0.260 4.083 4.350 -0.013 0.000 0.194 54 E C 1.320 177.983 176.600 0.105 0.000 0.994 54 E CA 1.441 57.898 56.400 0.095 0.000 0.801 54 E CB -0.176 29.556 29.700 0.052 0.000 0.743 54 E HN 0.564 nan 8.360 nan 0.000 0.453 55 D N -0.256 120.192 120.400 0.080 0.000 2.092 55 D HA -0.192 4.441 4.640 -0.013 0.000 0.193 55 D C 1.829 178.147 176.300 0.030 0.000 0.994 55 D CA 1.287 55.310 54.000 0.038 0.000 0.828 55 D CB -0.586 40.153 40.800 -0.103 0.000 0.963 55 D HN 0.359 nan 8.370 nan 0.000 0.450 56 Y N 1.482 121.824 120.300 0.070 0.000 2.128 56 Y HA -0.169 4.374 4.550 -0.013 0.000 0.284 56 Y C 2.568 178.517 175.900 0.082 0.000 1.154 56 Y CA 1.092 59.223 58.100 0.051 0.000 1.149 56 Y CB -0.105 38.371 38.460 0.027 0.000 0.976 56 Y HN -0.075 nan 8.280 nan 0.000 0.505 57 E N 0.225 120.576 120.200 0.251 0.000 2.110 57 E HA -0.188 4.154 4.350 -0.013 0.000 0.193 57 E C 2.209 178.927 176.600 0.197 0.000 0.988 57 E CA 1.062 57.575 56.400 0.188 0.000 0.804 57 E CB -0.347 29.435 29.700 0.137 0.000 0.745 57 E HN 0.503 nan 8.360 nan 0.000 0.458 58 R N 0.283 120.905 120.500 0.202 0.000 2.081 58 R HA -0.085 4.248 4.340 -0.013 0.000 0.235 58 R C 2.516 179.057 176.300 0.401 0.000 1.131 58 R CA 1.156 57.406 56.100 0.250 0.000 0.960 58 R CB -0.356 30.041 30.300 0.163 0.000 0.856 58 R HN 0.016 nan 8.270 nan 0.000 0.436 59 V N 1.224 121.337 119.914 0.332 0.000 2.295 59 V HA -0.241 3.872 4.120 -0.013 0.000 0.246 59 V C 2.200 178.434 176.094 0.234 0.000 1.049 59 V CA 1.780 64.185 62.300 0.174 0.000 1.024 59 V CB -0.343 31.429 31.823 -0.085 0.000 0.648 59 V HN 0.267 nan 8.190 nan 0.000 0.447 60 I N 0.458 121.155 120.570 0.212 0.000 2.264 60 I HA -0.254 3.909 4.170 -0.013 0.000 0.248 60 I C 2.610 178.907 176.117 0.300 0.000 1.111 60 I CA 1.525 62.949 61.300 0.207 0.000 1.382 60 I CB -0.566 37.548 38.000 0.190 0.000 1.060 60 I HN 0.281 nan 8.210 nan 0.000 0.418 61 A N -0.126 122.882 122.820 0.315 0.000 1.902 61 A HA -0.267 4.045 4.320 -0.013 0.000 0.217 61 A C 2.125 179.917 177.584 0.348 0.000 1.181 61 A CA 1.409 53.631 52.037 0.309 0.000 0.623 61 A CB -1.221 17.914 19.000 0.225 0.000 0.818 61 A HN 0.651 nan 8.150 nan 0.000 0.443 62 W N 0.208 121.644 121.300 0.227 0.000 2.335 62 W HA -0.266 4.386 4.660 -0.013 0.000 0.311 62 W C 2.348 179.053 176.519 0.310 0.000 1.213 62 W CA 2.099 59.617 57.345 0.288 0.000 1.274 62 W CB -0.500 29.099 29.460 0.231 0.000 1.148 62 W HN 0.373 nan 8.180 nan 0.000 0.498 63 C N -0.643 118.989 119.300 0.555 0.000 2.413 63 C HA -0.226 4.226 4.460 -0.013 0.000 0.276 63 C C 2.663 177.752 174.990 0.164 0.000 1.248 63 C CA 1.228 60.476 59.018 0.384 0.000 1.742 63 C CB -1.702 26.172 27.740 0.223 0.000 2.017 63 C HN 0.389 nan 8.230 nan 0.000 0.481 64 H N 0.253 119.416 119.070 0.154 0.000 2.321 64 H HA -0.132 4.417 4.556 -0.013 0.000 0.300 64 H C 2.267 177.580 175.328 -0.024 0.000 1.087 64 H CA 1.986 58.074 56.048 0.067 0.000 1.319 64 H CB -0.602 29.193 29.762 0.056 0.000 1.379 64 H HN 0.627 nan 8.280 nan 0.000 0.501 65 E N 0.431 120.657 120.200 0.043 0.000 2.085 65 E HA -0.207 4.136 4.350 -0.013 0.000 0.194 65 E C 1.054 177.410 176.600 -0.406 0.000 0.994 65 E CA 1.318 57.592 56.400 -0.209 0.000 0.801 65 E CB 0.022 29.524 29.700 -0.330 0.000 0.743 65 E HN 0.555 nan 8.360 nan 0.000 0.453 66 H N -1.919 116.949 119.070 -0.336 0.000 2.529 66 H HA 0.287 4.836 4.556 -0.013 0.000 0.277 66 H C 0.834 176.042 175.328 -0.200 0.000 1.004 66 H CA 0.573 56.401 56.048 -0.365 0.000 1.167 66 H CB 1.217 30.489 29.762 -0.817 0.000 1.445 66 H HN 0.363 nan 8.280 nan 0.000 0.554 67 G N -0.209 108.557 108.800 -0.057 0.000 2.141 67 G HA2 -0.379 3.574 3.960 -0.013 0.000 0.242 67 G HA3 -0.379 3.574 3.960 -0.013 0.000 0.242 67 G C 0.562 175.368 174.900 -0.157 0.000 0.982 67 G CA 0.357 45.394 45.100 -0.105 0.000 0.662 67 G HN 0.482 nan 8.290 nan 0.000 0.527 68 Y N -0.291 120.025 120.300 0.026 0.000 2.395 68 Y HA 0.451 4.993 4.550 -0.012 0.000 0.293 68 Y C 1.811 177.718 175.900 0.011 0.000 1.123 68 Y CA 0.820 58.954 58.100 0.056 0.000 1.227 68 Y CB 0.306 38.841 38.460 0.126 0.000 1.012 68 Y HN 0.287 nan 8.280 nan 0.000 0.552 69 L N 0.169 121.420 121.223 0.046 0.000 2.342 69 L HA 0.417 4.750 4.340 -0.013 0.000 0.271 69 L C -1.146 175.721 176.870 -0.005 0.000 1.008 69 L CA -0.773 54.006 54.840 -0.102 0.000 0.818 69 L CB 1.999 43.737 42.059 -0.536 0.000 1.296 69 L HN -0.125 nan 8.230 nan 0.000 0.427 70 D N 0.714 121.170 120.400 0.094 0.000 2.266 70 D HA 0.064 4.696 4.640 -0.013 0.000 0.218 70 D C -0.250 176.166 176.300 0.194 0.000 1.311 70 D CA -0.284 53.827 54.000 0.184 0.000 0.918 70 D CB 1.036 41.913 40.800 0.130 0.000 1.530 70 D HN 0.414 nan 8.370 nan 0.000 0.514 71 D N 0.490 121.011 120.400 0.201 0.000 2.178 71 D HA -0.087 4.546 4.640 -0.013 0.000 0.201 71 D C 1.752 178.168 176.300 0.193 0.000 0.980 71 D CA 0.944 55.045 54.000 0.170 0.000 0.842 71 D CB 0.392 41.254 40.800 0.103 0.000 0.948 71 D HN 0.292 nan 8.370 nan 0.000 0.472 72 S N 0.153 115.940 115.700 0.145 0.000 2.368 72 S HA -0.170 4.292 4.470 -0.013 0.000 0.225 72 S C 1.888 176.565 174.600 0.129 0.000 1.030 72 S CA 0.831 59.102 58.200 0.118 0.000 0.999 72 S CB -0.023 63.225 63.200 0.079 0.000 0.844 72 S HN 0.264 nan 8.310 nan 0.000 0.459 73 R N 0.250 120.831 120.500 0.134 0.000 2.073 73 R HA -0.099 4.233 4.340 -0.013 0.000 0.234 73 R C 2.144 178.532 176.300 0.147 0.000 1.134 73 R CA 1.436 57.606 56.100 0.116 0.000 0.952 73 R CB -0.497 29.866 30.300 0.105 0.000 0.850 73 R HN 0.407 nan 8.270 nan 0.000 0.433 74 F N 0.706 120.696 119.950 0.067 0.000 2.065 74 F HA -0.274 4.246 4.527 -0.011 0.000 0.298 74 F C 2.171 178.035 175.800 0.105 0.000 1.112 74 F CA 1.986 60.032 58.000 0.078 0.000 1.212 74 F CB -0.618 38.415 39.000 0.055 0.000 0.975 74 F HN -0.073 nan 8.300 nan 0.000 0.476 75 V N 0.409 120.503 119.914 0.300 0.000 2.343 75 V HA -0.228 3.884 4.120 -0.013 0.000 0.247 75 V C 2.450 178.625 176.094 0.135 0.000 1.051 75 V CA 1.981 64.412 62.300 0.219 0.000 1.036 75 V CB -0.971 30.974 31.823 0.203 0.000 0.654 75 V HN 0.494 nan 8.190 nan 0.000 0.451 76 A N 0.321 123.200 122.820 0.098 0.000 1.865 76 A HA -0.273 4.040 4.320 -0.013 0.000 0.217 76 A C 2.284 179.884 177.584 0.027 0.000 1.191 76 A CA 2.231 54.306 52.037 0.065 0.000 0.623 76 A CB -0.664 18.366 19.000 0.049 0.000 0.826 76 A HN 0.619 nan 8.150 nan 0.000 0.444 77 R N -2.181 118.307 120.500 -0.020 0.000 2.081 77 R HA -0.078 4.255 4.340 -0.013 0.000 0.235 77 R C 2.037 178.280 176.300 -0.096 0.000 1.131 77 R CA 1.490 57.547 56.100 -0.071 0.000 0.960 77 R CB -0.498 29.739 30.300 -0.105 0.000 0.856 77 R HN 0.581 nan 8.270 nan 0.000 0.436 78 F N 1.534 121.307 119.950 -0.294 0.000 2.102 78 F HA -0.156 4.365 4.527 -0.011 0.000 0.298 78 F C 2.033 177.784 175.800 -0.081 0.000 1.105 78 F CA 1.417 59.261 58.000 -0.261 0.000 1.239 78 F CB -0.118 38.674 39.000 -0.346 0.000 0.991 78 F HN -0.127 nan 8.300 nan 0.000 0.474 79 I N 0.106 120.764 120.570 0.147 0.000 2.208 79 I HA -0.350 3.812 4.170 -0.013 0.000 0.245 79 I C 2.673 178.808 176.117 0.031 0.000 1.097 79 I CA 1.239 62.622 61.300 0.138 0.000 1.363 79 I CB -0.960 37.167 38.000 0.213 0.000 1.051 79 I HN 0.245 nan 8.210 nan 0.000 0.413 80 A N -0.288 122.520 122.820 -0.020 0.000 1.877 80 A HA -0.249 4.063 4.320 -0.013 0.000 0.216 80 A C 2.500 180.033 177.584 -0.086 0.000 1.186 80 A CA 2.318 54.321 52.037 -0.056 0.000 0.620 80 A CB -0.842 18.125 19.000 -0.055 0.000 0.822 80 A HN 0.401 nan 8.150 nan 0.000 0.443 81 S N -1.013 114.601 115.700 -0.143 0.000 2.345 81 S HA -0.161 4.301 4.470 -0.013 0.000 0.220 81 S C 2.279 176.785 174.600 -0.157 0.000 1.031 81 S CA 1.250 59.350 58.200 -0.166 0.000 0.996 81 S CB -0.325 62.729 63.200 -0.243 0.000 0.882 81 S HN 0.509 nan 8.310 nan 0.000 0.445 82 R N 1.505 121.846 120.500 -0.265 0.000 2.081 82 R HA -0.013 4.319 4.340 -0.013 0.000 0.235 82 R C 2.823 179.173 176.300 0.084 0.000 1.131 82 R CA 1.600 57.613 56.100 -0.144 0.000 0.960 82 R CB -1.729 28.369 30.300 -0.337 0.000 0.856 82 R HN 0.709 nan 8.270 nan 0.000 0.436 83 S N 0.850 116.606 115.700 0.093 0.000 2.368 83 S HA -0.088 4.374 4.470 -0.013 0.000 0.225 83 S C 1.901 176.538 174.600 0.063 0.000 1.030 83 S CA 0.631 58.928 58.200 0.162 0.000 0.999 83 S CB -0.134 63.074 63.200 0.013 0.000 0.844 83 S HN 0.136 nan 8.310 nan 0.000 0.459 84 R N 1.559 122.059 120.500 0.000 0.000 2.189 84 R HA 0.138 4.470 4.340 -0.013 0.000 0.223 84 R C 1.536 177.835 176.300 -0.002 0.000 1.092 84 R CA 0.947 57.039 56.100 -0.014 0.000 0.989 84 R CB -0.410 29.868 30.300 -0.036 0.000 0.876 84 R HN 0.554 nan 8.270 nan 0.000 0.457 85 K N -0.395 120.014 120.400 0.014 0.000 2.458 85 K HA 0.106 4.418 4.320 -0.013 0.000 0.194 85 K C 0.567 177.069 176.600 -0.164 0.000 1.024 85 K CA 0.481 56.762 56.287 -0.011 0.000 1.108 85 K CB 0.546 33.105 32.500 0.099 0.000 0.846 85 K HN 0.288 nan 8.250 nan 0.000 0.518 86 G N 0.972 109.717 108.800 -0.091 0.000 2.149 86 G HA2 -0.277 3.675 3.960 -0.013 0.000 0.235 86 G HA3 -0.277 3.675 3.960 -0.013 0.000 0.235 86 G C -0.539 174.152 174.900 -0.348 0.000 1.018 86 G CA -0.292 44.755 45.100 -0.088 0.000 0.728 86 G HN 0.277 nan 8.290 nan 0.000 0.508 87 Y N -0.070 120.192 120.300 -0.064 0.000 2.387 87 Y HA 0.607 5.151 4.550 -0.011 0.000 0.330 87 Y C 1.175 176.808 175.900 -0.446 0.000 1.133 87 Y CA -0.000 57.938 58.100 -0.270 0.000 1.152 87 Y CB 1.783 40.144 38.460 -0.165 0.000 1.215 87 Y HN 0.282 nan 8.280 nan 0.000 0.466 88 G N 1.207 109.617 108.800 -0.650 0.000 2.601 88 G HA2 0.388 4.340 3.960 -0.013 0.000 0.317 88 G HA3 0.388 4.340 3.960 -0.013 0.000 0.317 88 G C -2.259 172.257 174.900 -0.640 0.000 1.246 88 G CA -1.852 42.745 45.100 -0.837 0.000 1.012 88 G HN 0.346 nan 8.290 nan 0.000 0.494 89 P HA -0.106 nan 4.420 nan 0.000 0.216 89 P C 1.994 179.082 177.300 -0.355 0.000 1.150 89 P CA 2.111 64.785 63.100 -0.710 0.000 0.837 89 P CB 0.179 31.386 31.700 -0.822 0.000 0.786 90 A N -0.494 122.146 122.820 -0.300 0.000 1.898 90 A HA -0.193 4.119 4.320 -0.013 0.000 0.216 90 A C 2.425 179.916 177.584 -0.156 0.000 1.181 90 A CA 1.829 53.751 52.037 -0.193 0.000 0.620 90 A CB -1.057 17.841 19.000 -0.170 0.000 0.819 90 A HN 0.025 nan 8.150 nan 0.000 0.442 91 R N -0.058 120.343 120.500 -0.165 0.000 2.062 91 R HA 0.050 4.382 4.340 -0.013 0.000 0.229 91 R C 1.868 178.123 176.300 -0.076 0.000 1.128 91 R CA 1.563 57.591 56.100 -0.120 0.000 0.960 91 R CB -0.545 29.687 30.300 -0.113 0.000 0.855 91 R HN 0.514 nan 8.270 nan 0.000 0.432 92 I N 0.389 120.920 120.570 -0.065 0.000 2.208 92 I HA -0.312 3.850 4.170 -0.013 0.000 0.245 92 I C 2.360 178.522 176.117 0.075 0.000 1.097 92 I CA 1.526 62.871 61.300 0.074 0.000 1.363 92 I CB -0.260 37.782 38.000 0.068 0.000 1.051 92 I HN 0.208 nan 8.210 nan 0.000 0.413 93 R N 0.035 120.523 120.500 -0.020 0.000 2.081 93 R HA -0.193 4.140 4.340 -0.013 0.000 0.235 93 R C 2.388 178.669 176.300 -0.032 0.000 1.131 93 R CA 1.141 57.225 56.100 -0.026 0.000 0.960 93 R CB -0.346 29.919 30.300 -0.058 0.000 0.856 93 R HN 0.381 nan 8.270 nan 0.000 0.436 94 Q N 1.161 120.935 119.800 -0.043 0.000 2.119 94 Q HA -0.176 4.156 4.340 -0.013 0.000 0.201 94 Q C 1.567 177.543 176.000 -0.040 0.000 0.972 94 Q CA 1.626 57.402 55.803 -0.045 0.000 0.847 94 Q CB 0.181 28.886 28.738 -0.055 0.000 0.903 94 Q HN 0.442 nan 8.270 nan 0.000 0.433 95 E N 0.107 120.297 120.200 -0.016 0.000 2.110 95 E HA -0.134 4.208 4.350 -0.013 0.000 0.193 95 E C 2.211 178.730 176.600 -0.135 0.000 0.988 95 E CA 0.844 57.237 56.400 -0.012 0.000 0.804 95 E CB -0.018 29.771 29.700 0.150 0.000 0.745 95 E HN 0.302 nan 8.360 nan 0.000 0.458 96 L N 0.828 121.965 121.223 -0.144 0.000 2.093 96 L HA -0.168 4.164 4.340 -0.013 0.000 0.208 96 L C 2.307 179.100 176.870 -0.128 0.000 1.085 96 L CA 0.866 55.577 54.840 -0.214 0.000 0.755 96 L CB -0.294 41.703 42.059 -0.102 0.000 0.904 96 L HN 0.148 nan 8.230 nan 0.000 0.435 97 N N -0.081 118.570 118.700 -0.082 0.000 2.084 97 N HA -0.234 4.498 4.740 -0.013 0.000 0.190 97 N C 1.903 177.370 175.510 -0.072 0.000 1.030 97 N CA 1.316 54.327 53.050 -0.065 0.000 0.849 97 N CB 0.029 38.487 38.487 -0.049 0.000 1.012 97 N HN 0.235 nan 8.380 nan 0.000 0.423 98 Q N -0.163 119.593 119.800 -0.073 0.000 2.152 98 Q HA -0.122 4.211 4.340 -0.013 0.000 0.206 98 Q C 1.373 177.323 176.000 -0.083 0.000 0.985 98 Q CA 1.333 57.096 55.803 -0.066 0.000 0.863 98 Q CB 0.026 28.733 28.738 -0.052 0.000 0.904 98 Q HN 0.390 nan 8.270 nan 0.000 0.422 99 K N -1.040 119.286 120.400 -0.122 0.000 2.486 99 K HA 0.028 4.340 4.320 -0.013 0.000 0.194 99 K C 0.869 177.373 176.600 -0.161 0.000 1.033 99 K CA 0.538 56.729 56.287 -0.159 0.000 1.004 99 K CB 0.344 32.709 32.500 -0.225 0.000 0.798 99 K HN 0.364 nan 8.250 nan 0.000 0.495 100 G N 1.778 110.509 108.800 -0.116 0.000 2.143 100 G HA2 -0.214 3.739 3.960 -0.013 0.000 0.248 100 G HA3 -0.214 3.739 3.960 -0.013 0.000 0.248 100 G C 0.084 174.930 174.900 -0.091 0.000 0.991 100 G CA -0.354 44.690 45.100 -0.093 0.000 0.689 100 G HN 0.144 nan 8.290 nan 0.000 0.522 101 I N 2.229 122.741 120.570 -0.097 0.000 2.533 101 I HA 0.226 4.388 4.170 -0.013 0.000 0.284 101 I C 1.535 177.635 176.117 -0.029 0.000 1.109 101 I CA 0.109 61.376 61.300 -0.055 0.000 1.412 101 I CB 0.590 38.574 38.000 -0.026 0.000 1.396 101 I HN 0.489 nan 8.210 nan 0.000 0.543 102 S N 6.547 122.240 115.700 -0.013 0.000 2.568 102 S HA 0.103 4.566 4.470 -0.013 0.000 0.282 102 S C 1.245 175.844 174.600 -0.001 0.000 1.338 102 S CA -0.379 57.816 58.200 -0.008 0.000 1.045 102 S CB 1.145 64.343 63.200 -0.003 0.000 0.873 102 S HN 0.698 nan 8.310 nan 0.000 0.516 103 R N 1.407 121.904 120.500 -0.005 0.000 2.120 103 R HA -0.120 4.212 4.340 -0.013 0.000 0.234 103 R C 2.046 178.351 176.300 0.008 0.000 1.123 103 R CA 1.806 57.905 56.100 -0.001 0.000 0.975 103 R CB -0.274 30.022 30.300 -0.007 0.000 0.866 103 R HN 0.899 nan 8.270 nan 0.000 0.446 104 E N -0.308 119.897 120.200 0.008 0.000 2.077 104 E HA -0.185 4.158 4.350 -0.013 0.000 0.193 104 E C 1.927 178.541 176.600 0.023 0.000 0.989 104 E CA 1.177 57.584 56.400 0.013 0.000 0.800 104 E CB -0.087 29.618 29.700 0.008 0.000 0.746 104 E HN 0.434 nan 8.360 nan 0.000 0.452 105 A N 0.761 123.596 122.820 0.026 0.000 1.902 105 A HA -0.183 4.129 4.320 -0.013 0.000 0.217 105 A C 2.369 179.987 177.584 0.055 0.000 1.181 105 A CA 1.887 53.950 52.037 0.043 0.000 0.623 105 A CB -0.839 18.190 19.000 0.049 0.000 0.818 105 A HN 0.174 nan 8.150 nan 0.000 0.443 106 T N -0.092 114.491 114.554 0.048 0.000 2.708 106 T HA -0.107 4.236 4.350 -0.013 0.000 0.266 106 T C 1.861 176.597 174.700 0.060 0.000 1.037 106 T CA 1.524 63.659 62.100 0.059 0.000 1.146 106 T CB -0.221 68.669 68.868 0.038 0.000 0.865 106 T HN 0.459 nan 8.240 nan 0.000 0.435 107 E N 1.118 121.344 120.200 0.043 0.000 2.106 107 E HA -0.072 4.271 4.350 -0.013 0.000 0.192 107 E C 2.148 178.781 176.600 0.054 0.000 0.984 107 E CA 0.834 57.260 56.400 0.043 0.000 0.806 107 E CB -0.298 29.419 29.700 0.027 0.000 0.750 107 E HN 0.497 nan 8.360 nan 0.000 0.458 108 K N 0.911 121.340 120.400 0.048 0.000 2.009 108 K HA -0.149 4.164 4.320 -0.013 0.000 0.210 108 K C 2.073 178.711 176.600 0.063 0.000 1.049 108 K CA 1.586 57.903 56.287 0.049 0.000 0.929 108 K CB -0.124 32.401 32.500 0.041 0.000 0.714 108 K HN 0.061 nan 8.250 nan 0.000 0.440 109 A N 1.026 123.890 122.820 0.075 0.000 1.969 109 A HA -0.120 4.192 4.320 -0.013 0.000 0.218 109 A C 2.139 179.791 177.584 0.113 0.000 1.169 109 A CA 1.363 53.453 52.037 0.089 0.000 0.635 109 A CB -0.357 18.704 19.000 0.102 0.000 0.810 109 A HN 0.328 nan 8.150 nan 0.000 0.445 110 M N -1.000 118.677 119.600 0.128 0.000 2.132 110 M HA -0.106 4.366 4.480 -0.013 0.000 0.263 110 M C 2.230 178.627 176.300 0.162 0.000 1.065 110 M CA 1.817 57.225 55.300 0.180 0.000 1.122 110 M CB -0.993 31.702 32.600 0.157 0.000 1.365 110 M HN 0.505 nan 8.290 nan 0.000 0.411 111 R N 0.836 121.402 120.500 0.110 0.000 2.081 111 R HA -0.118 4.215 4.340 -0.013 0.000 0.235 111 R C 1.830 178.174 176.300 0.073 0.000 1.131 111 R CA 1.738 57.891 56.100 0.089 0.000 0.960 111 R CB -0.255 30.083 30.300 0.064 0.000 0.856 111 R HN 0.430 nan 8.270 nan 0.000 0.436 112 E N -0.536 119.703 120.200 0.065 0.000 2.152 112 E HA -0.064 4.278 4.350 -0.013 0.000 0.192 112 E C 1.900 178.521 176.600 0.035 0.000 0.983 112 E CA 0.854 57.281 56.400 0.045 0.000 0.818 112 E CB -0.101 29.624 29.700 0.041 0.000 0.758 112 E HN 0.480 nan 8.360 nan 0.000 0.467 113 A N 1.636 124.485 122.820 0.050 0.000 1.917 113 A HA -0.254 4.058 4.320 -0.013 0.000 0.219 113 A C 1.179 178.749 177.584 -0.024 0.000 1.182 113 A CA 1.556 53.604 52.037 0.018 0.000 0.633 113 A CB -0.424 18.610 19.000 0.057 0.000 0.819 113 A HN 0.345 nan 8.150 nan 0.000 0.448 114 D N -1.734 118.672 120.400 0.011 0.000 2.737 114 D HA -0.160 4.472 4.640 -0.013 0.000 0.233 114 D C -0.238 175.997 176.300 -0.109 0.000 1.155 114 D CA 0.587 54.581 54.000 -0.010 0.000 0.667 114 D CB -1.732 39.064 40.800 -0.007 0.000 1.060 114 D HN 0.513 nan 8.370 nan 0.000 0.427 115 I N 0.464 120.885 120.570 -0.247 0.000 2.692 115 I HA -0.038 4.124 4.170 -0.013 0.000 0.284 115 I C 1.073 176.865 176.117 -0.541 0.000 1.159 115 I CA 0.161 61.130 61.300 -0.553 0.000 1.423 115 I CB 0.471 37.789 38.000 -1.135 0.000 1.380 115 I HN -0.001 nan 8.210 nan 0.000 0.580 116 D N 5.775 125.943 120.400 -0.388 0.000 2.483 116 D HA 0.057 4.690 4.640 -0.013 0.000 0.220 116 D C 0.543 176.743 176.300 -0.167 0.000 1.173 116 D CA -0.166 53.716 54.000 -0.196 0.000 0.964 116 D CB 0.197 40.929 40.800 -0.114 0.000 1.046 116 D HN 0.344 nan 8.370 nan 0.000 0.517 117 W N 2.780 124.119 121.300 0.064 0.000 2.363 117 W HA -0.115 4.539 4.660 -0.010 0.000 0.296 117 W C 2.407 178.947 176.519 0.036 0.000 1.212 117 W CA 0.781 58.202 57.345 0.127 0.000 1.260 117 W CB -0.313 29.255 29.460 0.180 0.000 1.131 117 W HN 0.479 nan 8.180 nan 0.000 0.530 118 A N 0.818 123.757 122.820 0.198 0.000 1.908 118 A HA -0.145 4.167 4.320 -0.013 0.000 0.218 118 A C 2.108 179.662 177.584 -0.050 0.000 1.181 118 A CA 2.604 54.669 52.037 0.046 0.000 0.627 118 A CB -1.301 17.728 19.000 0.047 0.000 0.818 118 A HN 0.221 nan 8.150 nan 0.000 0.445 119 A N -0.315 122.482 122.820 -0.039 0.000 1.877 119 A HA -0.033 4.279 4.320 -0.013 0.000 0.216 119 A C 2.189 179.720 177.584 -0.088 0.000 1.186 119 A CA 1.492 53.486 52.037 -0.070 0.000 0.620 119 A CB -0.602 18.359 19.000 -0.065 0.000 0.822 119 A HN 0.477 nan 8.150 nan 0.000 0.443 120 L N -0.854 120.333 121.223 -0.059 0.000 2.046 120 L HA -0.204 4.128 4.340 -0.013 0.000 0.208 120 L C 3.143 179.915 176.870 -0.163 0.000 1.077 120 L CA 1.127 55.953 54.840 -0.024 0.000 0.747 120 L CB -0.714 41.419 42.059 0.124 0.000 0.896 120 L HN 0.460 nan 8.230 nan 0.000 0.432 121 A N 0.157 122.692 122.820 -0.475 0.000 1.883 121 A HA -0.267 4.045 4.320 -0.013 0.000 0.217 121 A C 2.444 179.783 177.584 -0.407 0.000 1.186 121 A CA 1.916 53.382 52.037 -0.951 0.000 0.624 121 A CB -0.640 17.757 19.000 -1.005 0.000 0.822 121 A HN 0.336 nan 8.150 nan 0.000 0.444 122 R N -0.396 119.939 120.500 -0.275 0.000 2.091 122 R HA -0.222 4.110 4.340 -0.013 0.000 0.238 122 R C 1.945 178.158 176.300 -0.146 0.000 1.136 122 R CA 2.083 58.052 56.100 -0.219 0.000 0.959 122 R CB -0.419 29.770 30.300 -0.184 0.000 0.856 122 R HN 0.630 nan 8.270 nan 0.000 0.437 123 D N -0.340 119.993 120.400 -0.112 0.000 2.097 123 D HA -0.191 4.442 4.640 -0.013 0.000 0.195 123 D C 1.884 178.174 176.300 -0.018 0.000 0.989 123 D CA 1.248 55.211 54.000 -0.061 0.000 0.827 123 D CB 0.081 40.853 40.800 -0.047 0.000 0.966 123 D HN 0.149 nan 8.370 nan 0.000 0.456 124 Q N 0.126 119.930 119.800 0.007 0.000 2.112 124 Q HA -0.153 4.179 4.340 -0.013 0.000 0.206 124 Q C 2.271 178.398 176.000 0.212 0.000 0.987 124 Q CA 1.598 57.479 55.803 0.130 0.000 0.858 124 Q CB -0.787 28.066 28.738 0.191 0.000 0.905 124 Q HN 0.456 nan 8.270 nan 0.000 0.420 125 A N 0.780 123.693 122.820 0.155 0.000 1.898 125 A HA -0.154 4.158 4.320 -0.013 0.000 0.216 125 A C 2.344 180.011 177.584 0.139 0.000 1.181 125 A CA 2.282 54.451 52.037 0.219 0.000 0.620 125 A CB -0.856 18.142 19.000 -0.004 0.000 0.819 125 A HN 0.563 nan 8.150 nan 0.000 0.442 126 T N -2.174 112.385 114.554 0.008 0.000 2.904 126 T HA -0.122 4.221 4.350 -0.013 0.000 0.267 126 T C 1.961 176.649 174.700 -0.021 0.000 1.059 126 T CA 1.190 63.281 62.100 -0.016 0.000 1.137 126 T CB -0.346 68.489 68.868 -0.056 0.000 0.879 126 T HN 0.504 nan 8.240 nan 0.000 0.467 127 R N 1.427 121.912 120.500 -0.025 0.000 2.091 127 R HA -0.076 4.257 4.340 -0.013 0.000 0.238 127 R C 2.528 178.757 176.300 -0.118 0.000 1.136 127 R CA 1.703 57.772 56.100 -0.051 0.000 0.959 127 R CB -0.176 30.107 30.300 -0.028 0.000 0.856 127 R HN 0.487 nan 8.270 nan 0.000 0.437 128 K N -1.237 119.050 120.400 -0.188 0.000 2.166 128 K HA -0.064 4.248 4.320 -0.013 0.000 0.201 128 K C 0.766 177.012 176.600 -0.590 0.000 1.052 128 K CA 0.910 56.899 56.287 -0.495 0.000 0.969 128 K CB 0.243 32.214 32.500 -0.882 0.000 0.761 128 K HN 0.228 nan 8.250 nan 0.000 0.459 129 Y N -0.195 120.030 120.300 -0.126 0.000 2.481 129 Y HA 0.312 4.853 4.550 -0.015 0.000 0.247 129 Y C 0.577 176.442 175.900 -0.060 0.000 1.151 129 Y CA 0.005 58.050 58.100 -0.091 0.000 1.238 129 Y CB 1.499 39.915 38.460 -0.073 0.000 1.179 129 Y HN 0.241 nan 8.280 nan 0.000 0.524 130 G N 1.536 110.360 108.800 0.040 0.000 2.756 130 G HA2 -0.159 3.794 3.960 -0.013 0.000 0.678 130 G HA3 -0.159 3.794 3.960 -0.013 0.000 0.678 130 G C -0.913 173.991 174.900 0.006 0.000 1.349 130 G CA -0.441 44.666 45.100 0.013 0.000 0.847 130 G HN 0.273 nan 8.290 nan 0.000 0.548 131 E N 0.224 120.418 120.200 -0.010 0.000 2.308 131 E HA 0.640 4.983 4.350 -0.013 0.000 0.275 131 E C -1.899 174.693 176.600 -0.014 0.000 0.890 131 E CA -1.514 54.871 56.400 -0.026 0.000 0.754 131 E CB 1.352 31.028 29.700 -0.040 0.000 1.207 131 E HN 0.636 nan 8.360 nan 0.000 0.426 132 P HA -0.014 nan 4.420 nan 0.000 0.267 132 P C -0.275 177.018 177.300 -0.012 0.000 1.195 132 P CA -0.279 62.809 63.100 -0.020 0.000 0.773 132 P CB 0.338 32.042 31.700 0.006 0.000 0.837 133 L N 2.347 123.534 121.223 -0.060 0.000 2.483 133 L HA 0.136 4.468 4.340 -0.013 0.000 0.275 133 L C -1.766 175.183 176.870 0.131 0.000 1.220 133 L CA -1.242 53.581 54.840 -0.028 0.000 0.833 133 L CB -1.104 40.776 42.059 -0.300 0.000 1.102 133 L HN 0.328 nan 8.230 nan 0.000 0.490 134 P HA 0.054 nan 4.420 nan 0.000 0.266 134 P C 0.497 177.960 177.300 0.271 0.000 1.195 134 P CA 0.165 63.369 63.100 0.174 0.000 0.768 134 P CB 0.482 32.253 31.700 0.119 0.000 0.838 135 T N -1.591 113.057 114.554 0.157 0.000 2.975 135 T HA 0.108 4.451 4.350 -0.013 0.000 0.257 135 T C 0.663 175.363 174.700 0.001 0.000 1.003 135 T CA -0.086 62.067 62.100 0.088 0.000 0.932 135 T CB -0.243 68.690 68.868 0.107 0.000 1.087 135 T HN 0.192 nan 8.240 nan 0.000 0.512 136 V N 3.006 122.936 119.914 0.027 0.000 2.763 136 V HA 0.215 4.328 4.120 -0.013 0.000 0.306 136 V C 1.401 177.507 176.094 0.020 0.000 1.059 136 V CA -0.363 61.960 62.300 0.037 0.000 1.138 136 V CB 0.102 31.953 31.823 0.047 0.000 0.940 136 V HN 0.481 nan 8.190 nan 0.000 0.489 137 F N 4.637 124.539 119.950 -0.080 0.000 2.045 137 F HA -0.281 4.238 4.527 -0.012 0.000 0.297 137 F C 2.533 178.275 175.800 -0.097 0.000 1.114 137 F CA 2.830 60.767 58.000 -0.106 0.000 1.207 137 F CB -0.457 38.495 39.000 -0.080 0.000 0.964 137 F HN 0.721 nan 8.300 nan 0.000 0.486 138 S N -0.550 115.114 115.700 -0.059 0.000 2.382 138 S HA -0.235 4.227 4.470 -0.013 0.000 0.228 138 S C 1.835 176.320 174.600 -0.192 0.000 1.027 138 S CA 1.463 59.573 58.200 -0.150 0.000 0.991 138 S CB -0.881 62.339 63.200 0.034 0.000 0.823 138 S HN 0.691 nan 8.310 nan 0.000 0.469 139 E N 1.436 121.561 120.200 -0.126 0.000 2.047 139 E HA -0.112 4.230 4.350 -0.013 0.000 0.191 139 E C 2.179 178.668 176.600 -0.185 0.000 0.987 139 E CA 1.147 57.480 56.400 -0.111 0.000 0.799 139 E CB -0.190 29.491 29.700 -0.032 0.000 0.752 139 E HN 0.640 nan 8.360 nan 0.000 0.449 140 K N 0.965 121.221 120.400 -0.240 0.000 2.063 140 K HA -0.177 4.136 4.320 -0.013 0.000 0.208 140 K C 2.041 178.395 176.600 -0.409 0.000 1.048 140 K CA 1.247 57.306 56.287 -0.380 0.000 0.928 140 K CB 0.002 32.088 32.500 -0.690 0.000 0.713 140 K HN -0.049 nan 8.250 nan 0.000 0.442 141 V N 1.447 121.071 119.914 -0.484 0.000 2.307 141 V HA -0.239 3.874 4.120 -0.013 0.000 0.245 141 V C 2.124 178.102 176.094 -0.192 0.000 1.045 141 V CA 1.899 63.959 62.300 -0.399 0.000 1.024 141 V CB -0.413 31.082 31.823 -0.547 0.000 0.651 141 V HN 0.349 nan 8.190 nan 0.000 0.449 142 K N -0.161 120.135 120.400 -0.174 0.000 2.103 142 K HA -0.124 4.189 4.320 -0.013 0.000 0.207 142 K C 2.034 178.603 176.600 -0.052 0.000 1.048 142 K CA 1.601 57.840 56.287 -0.079 0.000 0.930 142 K CB -0.316 32.144 32.500 -0.067 0.000 0.716 142 K HN 0.417 nan 8.250 nan 0.000 0.444 143 I N 1.271 121.728 120.570 -0.187 0.000 2.179 143 I HA -0.313 3.849 4.170 -0.013 0.000 0.242 143 I C 2.427 178.663 176.117 0.199 0.000 1.088 143 I CA 1.400 62.597 61.300 -0.172 0.000 1.357 143 I CB -0.360 37.530 38.000 -0.184 0.000 1.051 143 I HN 0.230 nan 8.210 nan 0.000 0.409 144 Q N 0.333 120.237 119.800 0.173 0.000 2.061 144 Q HA -0.260 4.073 4.340 -0.013 0.000 0.204 144 Q C 2.372 178.484 176.000 0.185 0.000 0.984 144 Q CA 1.608 57.521 55.803 0.183 0.000 0.846 144 Q CB -0.311 28.459 28.738 0.054 0.000 0.902 144 Q HN 0.390 nan 8.270 nan 0.000 0.421 145 R N 0.242 120.837 120.500 0.158 0.000 2.083 145 R HA -0.201 4.131 4.340 -0.013 0.000 0.237 145 R C 2.154 178.648 176.300 0.322 0.000 1.137 145 R CA 1.603 57.837 56.100 0.224 0.000 0.951 145 R CB -0.388 29.991 30.300 0.131 0.000 0.851 145 R HN 0.306 nan 8.270 nan 0.000 0.434 146 F N 1.136 121.185 119.950 0.164 0.000 2.069 146 F HA -0.231 4.287 4.527 -0.014 0.000 0.298 146 F C 1.861 177.823 175.800 0.269 0.000 1.113 146 F CA 1.630 59.757 58.000 0.212 0.000 1.214 146 F CB -0.202 38.956 39.000 0.264 0.000 0.978 146 F HN 0.002 nan 8.300 nan 0.000 0.474 147 L N -0.005 121.274 121.223 0.094 0.000 2.093 147 L HA -0.199 4.134 4.340 -0.013 0.000 0.208 147 L C 2.461 179.424 176.870 0.154 0.000 1.085 147 L CA 0.923 55.796 54.840 0.055 0.000 0.755 147 L CB -0.712 41.448 42.059 0.168 0.000 0.904 147 L HN 0.270 nan 8.230 nan 0.000 0.435 148 L N -1.535 119.785 121.223 0.161 0.000 2.017 148 L HA -0.265 4.067 4.340 -0.013 0.000 0.208 148 L C 2.541 179.424 176.870 0.021 0.000 1.073 148 L CA 1.592 56.491 54.840 0.097 0.000 0.745 148 L CB -0.685 41.434 42.059 0.099 0.000 0.894 148 L HN 0.158 nan 8.230 nan 0.000 0.432 149 Y N -0.123 120.175 120.300 -0.003 0.000 2.274 149 Y HA -0.181 4.361 4.550 -0.013 0.000 0.290 149 Y C 2.657 178.535 175.900 -0.038 0.000 1.145 149 Y CA 0.833 58.928 58.100 -0.008 0.000 1.203 149 Y CB -0.062 38.419 38.460 0.034 0.000 0.984 149 Y HN 0.052 nan 8.280 nan 0.000 0.533 150 R N -0.551 119.944 120.500 -0.009 0.000 2.235 150 R HA 0.022 4.354 4.340 -0.013 0.000 0.213 150 R C 1.667 177.884 176.300 -0.138 0.000 1.059 150 R CA 1.004 57.056 56.100 -0.079 0.000 0.997 150 R CB -0.661 29.463 30.300 -0.294 0.000 0.884 150 R HN 0.514 nan 8.270 nan 0.000 0.462 151 G N -0.482 108.210 108.800 -0.181 0.000 2.184 151 G HA2 -0.245 3.708 3.960 -0.013 0.000 0.206 151 G HA3 -0.245 3.708 3.960 -0.013 0.000 0.206 151 G C -0.196 174.510 174.900 -0.324 0.000 0.995 151 G CA -0.395 44.554 45.100 -0.251 0.000 0.651 151 G HN 0.285 nan 8.290 nan 0.000 0.511 152 Y N 0.902 121.152 120.300 -0.083 0.000 2.497 152 Y HA 0.489 5.033 4.550 -0.011 0.000 0.334 152 Y C 1.617 177.471 175.900 -0.077 0.000 1.199 152 Y CA -0.381 57.674 58.100 -0.075 0.000 1.425 152 Y CB 0.471 38.928 38.460 -0.006 0.000 1.291 152 Y HN 0.123 nan 8.280 nan 0.000 0.562 153 L N 3.544 124.808 121.223 0.068 0.000 2.418 153 L HA 0.038 4.371 4.340 -0.013 0.000 0.265 153 L C 1.399 178.309 176.870 0.067 0.000 1.143 153 L CA -0.771 54.080 54.840 0.018 0.000 0.809 153 L CB 0.469 42.512 42.059 -0.027 0.000 1.124 153 L HN 0.775 nan 8.230 nan 0.000 0.456 154 M N 0.663 120.290 119.600 0.045 0.000 2.108 154 M HA -0.225 4.247 4.480 -0.013 0.000 0.257 154 M C 1.847 178.187 176.300 0.067 0.000 1.071 154 M CA 1.849 57.184 55.300 0.058 0.000 1.093 154 M CB -0.973 31.649 32.600 0.037 0.000 1.345 154 M HN 0.625 nan 8.290 nan 0.000 0.403 155 E N 0.374 120.607 120.200 0.054 0.000 2.118 155 E HA -0.183 4.159 4.350 -0.013 0.000 0.195 155 E C 1.630 178.280 176.600 0.082 0.000 0.992 155 E CA 1.372 57.808 56.400 0.060 0.000 0.804 155 E CB -0.186 29.541 29.700 0.046 0.000 0.741 155 E HN 0.469 nan 8.360 nan 0.000 0.458 156 D N 0.009 120.469 120.400 0.100 0.000 2.178 156 D HA -0.103 4.529 4.640 -0.013 0.000 0.202 156 D C 1.925 178.275 176.300 0.084 0.000 0.974 156 D CA 1.017 55.094 54.000 0.129 0.000 0.841 156 D CB -0.056 40.870 40.800 0.209 0.000 0.953 156 D HN 0.419 nan 8.370 nan 0.000 0.478 157 I N -2.036 118.592 120.570 0.097 0.000 3.968 157 I HA 0.139 4.301 4.170 -0.013 0.000 0.328 157 I C 2.004 178.228 176.117 0.178 0.000 1.290 157 I CA -0.065 61.301 61.300 0.111 0.000 1.163 157 I CB 0.016 38.106 38.000 0.149 0.000 1.024 157 I HN -0.209 nan 8.210 nan 0.000 0.413 158 Q N 1.768 121.648 119.800 0.134 0.000 2.152 158 Q HA -0.230 4.103 4.340 -0.013 0.000 0.206 158 Q C 0.682 176.772 176.000 0.149 0.000 0.985 158 Q CA 2.162 58.041 55.803 0.127 0.000 0.863 158 Q CB 0.107 28.896 28.738 0.085 0.000 0.904 158 Q HN 0.580 nan 8.270 nan 0.000 0.422 159 D N -0.716 119.760 120.400 0.127 0.000 2.479 159 D HA 0.153 4.786 4.640 -0.013 0.000 0.218 159 D C 1.278 177.637 176.300 0.098 0.000 1.177 159 D CA -0.126 53.942 54.000 0.113 0.000 0.830 159 D CB 0.301 41.143 40.800 0.070 0.000 1.014 159 D HN 0.297 nan 8.370 nan 0.000 0.503 160 I N 0.035 120.662 120.570 0.095 0.000 2.335 160 I HA -0.162 4.000 4.170 -0.013 0.000 0.251 160 I C 1.230 177.233 176.117 -0.190 0.000 1.129 160 I CA 1.085 62.322 61.300 -0.105 0.000 1.402 160 I CB 0.179 38.010 38.000 -0.282 0.000 1.069 160 I HN 0.028 nan 8.210 nan 0.000 0.424 161 W N 0.000 121.293 121.300 -0.012 0.000 2.388 161 W HA 0.000 4.656 4.660 -0.006 0.000 0.303 161 W CA 0.000 57.339 57.345 -0.010 0.000 1.226 161 W CB 0.000 29.453 29.460 -0.011 0.000 1.126 161 W HN 0.000 nan 8.180 nan 0.000 0.535