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 1vdm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDKVYLTWWQ VDRAIFALAE KLREYKPDVI IGVARGGLIP AVRLSHILGD DATA SEQUENCE IPLKVIDVKF YKGXXXXGEK PVITIPIHGD LKDKRVVIVD DVSDTGKTLE DATA SEQUENCE VVIEEVKKLG AKEIKIACLA MKPWTSVVPD YYVFRTEKWI VFPWEEFPVI DATA SEQUENCE EKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 D N 0.919 121.303 120.400 -0.027 0.000 2.224 2 D HA 0.102 4.742 4.640 -0.000 0.000 0.205 2 D C -0.200 176.046 176.300 -0.090 0.000 0.965 2 D CA 1.436 55.415 54.000 -0.035 0.000 0.852 2 D CB 0.284 41.059 40.800 -0.042 0.000 0.947 2 D HN 0.235 nan 8.370 nan 0.000 0.494 3 K N -0.403 119.879 120.400 -0.197 0.000 2.395 3 K HA 0.567 4.887 4.320 -0.000 0.000 0.247 3 K C -1.115 175.184 176.600 -0.502 0.000 0.973 3 K CA -0.895 55.119 56.287 -0.455 0.000 0.828 3 K CB 3.334 35.258 32.500 -0.959 0.000 1.272 3 K HN -0.333 nan 8.250 nan 0.000 0.439 4 V N 2.525 122.080 119.914 -0.599 0.000 2.370 4 V HA 0.251 4.371 4.120 -0.000 0.000 0.283 4 V C -1.309 174.332 176.094 -0.754 0.000 1.023 4 V CA -0.680 61.322 62.300 -0.495 0.000 0.857 4 V CB 0.363 31.936 31.823 -0.416 0.000 0.985 4 V HN 0.572 nan 8.190 nan 0.000 0.443 5 Y N 5.097 125.147 120.300 -0.416 0.000 2.717 5 Y HA 0.484 5.034 4.550 -0.000 0.000 0.329 5 Y C 0.265 175.955 175.900 -0.349 0.000 1.017 5 Y CA -0.659 57.152 58.100 -0.482 0.000 1.275 5 Y CB 0.682 38.827 38.460 -0.525 0.000 1.109 5 Y HN 0.447 nan 8.280 nan 0.000 0.511 6 L N 3.889 124.894 121.223 -0.364 0.000 2.418 6 L HA 0.174 4.514 4.340 -0.000 0.000 0.274 6 L C 0.916 177.689 176.870 -0.162 0.000 1.135 6 L CA -0.339 54.324 54.840 -0.296 0.000 0.870 6 L CB 0.527 42.328 42.059 -0.429 0.000 1.154 6 L HN 0.601 nan 8.230 nan 0.000 0.462 7 T N -1.452 113.100 114.554 -0.003 0.000 2.899 7 T HA 0.044 4.394 4.350 -0.000 0.000 0.295 7 T C 1.023 175.820 174.700 0.161 0.000 1.033 7 T CA -0.398 61.756 62.100 0.089 0.000 1.084 7 T CB 0.675 69.684 68.868 0.235 0.000 0.979 7 T HN 0.549 nan 8.240 nan 0.000 0.532 8 W N 0.308 121.745 121.300 0.228 0.000 2.304 8 W HA -0.094 4.566 4.660 -0.000 0.000 0.315 8 W C 2.129 178.811 176.519 0.271 0.000 1.233 8 W CA 0.807 58.300 57.345 0.247 0.000 1.261 8 W CB -0.486 29.104 29.460 0.217 0.000 1.150 8 W HN 0.901 nan 8.180 nan 0.000 0.494 9 W N 1.083 122.591 121.300 0.346 0.000 2.333 9 W HA -0.262 4.398 4.660 -0.000 0.000 0.316 9 W C 2.337 178.991 176.519 0.225 0.000 1.215 9 W CA 2.316 59.804 57.345 0.237 0.000 1.278 9 W CB -0.807 28.764 29.460 0.186 0.000 1.154 9 W HN -0.053 nan 8.180 nan 0.000 0.486 10 Q N -0.361 119.634 119.800 0.326 0.000 2.152 10 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 10 Q C 2.085 178.177 176.000 0.152 0.000 0.985 10 Q CA 2.155 58.014 55.803 0.093 0.000 0.863 10 Q CB -0.640 28.245 28.738 0.244 0.000 0.904 10 Q HN 0.271 nan 8.270 nan 0.000 0.422 11 V N 1.009 121.062 119.914 0.232 0.000 2.488 11 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 11 V C 1.516 177.700 176.094 0.150 0.000 1.046 11 V CA 1.621 64.107 62.300 0.310 0.000 1.053 11 V CB -0.307 31.757 31.823 0.401 0.000 0.679 11 V HN 0.306 nan 8.190 nan 0.000 0.458 12 D N -0.045 120.395 120.400 0.067 0.000 2.144 12 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 12 D C 2.396 178.539 176.300 -0.262 0.000 0.984 12 D CA 0.881 54.807 54.000 -0.123 0.000 0.834 12 D CB -0.185 40.552 40.800 -0.105 0.000 0.955 12 D HN 0.227 nan 8.370 nan 0.000 0.465 13 R N 0.566 120.881 120.500 -0.309 0.000 2.148 13 R HA 0.068 4.408 4.340 -0.000 0.000 0.227 13 R C 2.011 178.246 176.300 -0.110 0.000 1.103 13 R CA 0.715 56.664 56.100 -0.251 0.000 0.983 13 R CB -0.516 29.420 30.300 -0.608 0.000 0.874 13 R HN 0.122 nan 8.270 nan 0.000 0.451 14 A N 0.900 123.657 122.820 -0.106 0.000 1.898 14 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 14 A C 2.246 179.797 177.584 -0.055 0.000 1.183 14 A CA 0.701 52.658 52.037 -0.133 0.000 0.622 14 A CB -0.319 18.559 19.000 -0.204 0.000 0.824 14 A HN 0.142 nan 8.150 nan 0.000 0.444 15 I N -1.493 119.060 120.570 -0.028 0.000 2.226 15 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 15 I C 2.237 178.384 176.117 0.050 0.000 1.100 15 I CA 1.147 62.434 61.300 -0.022 0.000 1.374 15 I CB -0.355 37.602 38.000 -0.072 0.000 1.057 15 I HN 0.239 nan 8.210 nan 0.000 0.413 16 F N 1.238 121.164 119.950 -0.040 0.000 2.102 16 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 16 F C 2.637 178.402 175.800 -0.058 0.000 1.105 16 F CA 1.132 59.107 58.000 -0.041 0.000 1.239 16 F CB -1.197 37.778 39.000 -0.042 0.000 0.991 16 F HN 0.024 nan 8.300 nan 0.000 0.474 17 A N -0.086 122.812 122.820 0.129 0.000 1.902 17 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 17 A C 2.352 179.930 177.584 -0.009 0.000 1.181 17 A CA 1.417 53.467 52.037 0.022 0.000 0.623 17 A CB -1.072 17.908 19.000 -0.033 0.000 0.818 17 A HN 0.381 nan 8.150 nan 0.000 0.443 18 L N -0.914 120.297 121.223 -0.019 0.000 2.093 18 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 18 L C 3.066 179.876 176.870 -0.100 0.000 1.085 18 L CA 0.902 55.702 54.840 -0.067 0.000 0.755 18 L CB -0.487 41.536 42.059 -0.060 0.000 0.904 18 L HN 0.442 nan 8.230 nan 0.000 0.435 19 A N -0.222 122.585 122.820 -0.022 0.000 1.933 19 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 19 A C 2.153 179.714 177.584 -0.039 0.000 1.175 19 A CA 1.697 53.724 52.037 -0.016 0.000 0.628 19 A CB -0.404 18.642 19.000 0.077 0.000 0.814 19 A HN 0.321 nan 8.150 nan 0.000 0.444 20 E N 0.121 120.306 120.200 -0.025 0.000 2.118 20 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 20 E C 1.851 178.427 176.600 -0.040 0.000 0.992 20 E CA 1.403 57.782 56.400 -0.035 0.000 0.804 20 E CB 0.020 29.701 29.700 -0.033 0.000 0.741 20 E HN 0.432 nan 8.360 nan 0.000 0.458 21 K N -0.473 119.889 120.400 -0.062 0.000 2.262 21 K HA 0.094 4.414 4.320 -0.000 0.000 0.200 21 K C 1.880 178.398 176.600 -0.137 0.000 1.049 21 K CA 0.312 56.573 56.287 -0.044 0.000 0.979 21 K CB 0.099 32.616 32.500 0.029 0.000 0.773 21 K HN 0.252 nan 8.250 nan 0.000 0.474 22 L N 0.621 121.690 121.223 -0.257 0.000 2.552 22 L HA 0.029 4.369 4.340 -0.000 0.000 0.227 22 L C 2.282 179.124 176.870 -0.047 0.000 1.146 22 L CA 0.315 54.996 54.840 -0.265 0.000 0.858 22 L CB -0.126 41.758 42.059 -0.291 0.000 0.969 22 L HN 0.105 nan 8.230 nan 0.000 0.451 23 R N -0.039 120.441 120.500 -0.034 0.000 2.066 23 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 23 R C 2.161 178.473 176.300 0.019 0.000 1.131 23 R CA 1.105 57.199 56.100 -0.010 0.000 0.955 23 R CB -0.215 30.074 30.300 -0.019 0.000 0.851 23 R HN 0.273 nan 8.270 nan 0.000 0.432 24 E N 0.480 120.707 120.200 0.045 0.000 2.118 24 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 24 E C 1.581 178.253 176.600 0.119 0.000 0.992 24 E CA 1.307 57.750 56.400 0.072 0.000 0.804 24 E CB -0.131 29.622 29.700 0.088 0.000 0.741 24 E HN 0.338 nan 8.360 nan 0.000 0.458 25 Y N 1.330 121.637 120.300 0.011 0.000 2.439 25 Y HA 0.007 4.557 4.550 -0.000 0.000 0.292 25 Y C 0.193 176.095 175.900 0.003 0.000 1.130 25 Y CA 1.217 59.334 58.100 0.027 0.000 1.254 25 Y CB 0.118 38.610 38.460 0.052 0.000 1.000 25 Y HN -0.107 nan 8.280 nan 0.000 0.554 26 K N 0.609 120.971 120.400 -0.064 0.000 4.387 26 K HA -0.177 4.143 4.320 -0.000 0.000 0.290 26 K C -2.727 173.714 176.600 -0.264 0.000 0.936 26 K CA 0.279 56.482 56.287 -0.141 0.000 0.890 26 K CB -1.289 31.131 32.500 -0.134 0.000 1.617 26 K HN 0.273 nan 8.250 nan 0.000 0.437 27 P HA 0.026 nan 4.420 nan 0.000 0.271 27 P C 0.112 177.352 177.300 -0.100 0.000 1.218 27 P CA -0.156 62.870 63.100 -0.123 0.000 0.780 27 P CB 0.634 32.366 31.700 0.053 0.000 0.901 28 D N 0.373 120.719 120.400 -0.090 0.000 2.380 28 D HA 0.091 4.731 4.640 -0.000 0.000 0.212 28 D C 0.179 176.465 176.300 -0.023 0.000 1.021 28 D CA 0.966 54.931 54.000 -0.059 0.000 0.884 28 D CB 0.447 41.210 40.800 -0.063 0.000 1.001 28 D HN 0.077 nan 8.370 nan 0.000 0.506 29 V N 0.962 120.875 119.914 -0.002 0.000 3.012 29 V HA 0.410 4.530 4.120 -0.000 0.000 0.307 29 V C -0.708 175.404 176.094 0.030 0.000 1.166 29 V CA -0.829 61.479 62.300 0.012 0.000 0.974 29 V CB 3.174 35.006 31.823 0.015 0.000 1.040 29 V HN -0.150 nan 8.190 nan 0.000 0.428 30 I N 4.286 124.869 120.570 0.020 0.000 2.418 30 I HA 0.451 4.621 4.170 -0.000 0.000 0.287 30 I C -1.071 175.053 176.117 0.011 0.000 1.008 30 I CA -0.562 60.750 61.300 0.021 0.000 1.104 30 I CB 1.884 39.890 38.000 0.011 0.000 1.264 30 I HN 0.362 nan 8.210 nan 0.000 0.438 31 I N 5.914 126.492 120.570 0.014 0.000 2.337 31 I HA 0.283 4.453 4.170 -0.000 0.000 0.285 31 I C 0.741 176.855 176.117 -0.006 0.000 1.041 31 I CA -0.156 61.146 61.300 0.003 0.000 1.199 31 I CB 0.831 38.837 38.000 0.009 0.000 1.370 31 I HN 0.560 nan 8.210 nan 0.000 0.470 32 G N 6.129 114.918 108.800 -0.020 0.000 2.320 32 G HA2 0.427 4.387 3.960 -0.000 0.000 0.300 32 G HA3 0.427 4.387 3.960 -0.000 0.000 0.300 32 G C -0.220 174.661 174.900 -0.033 0.000 1.126 32 G CA -0.277 44.801 45.100 -0.035 0.000 0.896 32 G HN 0.327 nan 8.290 nan 0.000 0.436 33 V N 2.819 122.717 119.914 -0.027 0.000 2.427 33 V HA 0.404 4.524 4.120 -0.000 0.000 0.268 33 V C 1.088 177.168 176.094 -0.023 0.000 1.046 33 V CA -0.413 61.878 62.300 -0.015 0.000 0.970 33 V CB 0.398 32.224 31.823 0.004 0.000 1.001 33 V HN 0.951 nan 8.190 nan 0.000 0.476 34 A N 5.708 128.518 122.820 -0.018 0.000 2.386 34 A HA 0.435 4.755 4.320 -0.000 0.000 0.248 34 A C 1.108 178.706 177.584 0.024 0.000 1.082 34 A CA -0.197 51.831 52.037 -0.014 0.000 0.789 34 A CB 0.303 19.298 19.000 -0.009 0.000 1.025 34 A HN 0.886 nan 8.150 nan 0.000 0.490 35 R N 1.376 121.903 120.500 0.045 0.000 2.237 35 R HA 0.068 4.408 4.340 -0.000 0.000 0.195 35 R C 2.068 178.336 176.300 -0.052 0.000 0.956 35 R CA 0.759 56.865 56.100 0.010 0.000 1.029 35 R CB 0.039 30.378 30.300 0.066 0.000 0.972 35 R HN 0.816 nan 8.270 nan 0.000 0.493 36 G N 0.472 109.300 108.800 0.045 0.000 2.462 36 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 36 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 36 G C 1.294 176.088 174.900 -0.177 0.000 1.121 36 G CA 0.938 46.097 45.100 0.099 0.000 0.758 36 G HN 0.437 nan 8.290 nan 0.000 0.559 37 G N 0.121 108.830 108.800 -0.151 0.000 2.603 37 G HA2 0.099 4.059 3.960 -0.000 0.000 0.214 37 G HA3 0.099 4.059 3.960 -0.000 0.000 0.214 37 G C 1.673 176.436 174.900 -0.228 0.000 1.140 37 G CA 0.028 45.026 45.100 -0.170 0.000 0.800 37 G HN 0.379 nan 8.290 nan 0.000 0.533 38 L N 0.319 121.396 121.223 -0.243 0.000 2.012 38 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 38 L C 2.816 179.532 176.870 -0.256 0.000 1.073 38 L CA 1.194 55.911 54.840 -0.205 0.000 0.748 38 L CB -0.433 41.523 42.059 -0.172 0.000 0.891 38 L HN 0.202 nan 8.230 nan 0.000 0.431 39 I N -0.282 120.031 120.570 -0.428 0.000 2.226 39 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 39 I C -0.316 175.639 176.117 -0.270 0.000 1.100 39 I CA 1.398 62.473 61.300 -0.375 0.000 1.374 39 I CB -1.346 36.322 38.000 -0.553 0.000 1.057 39 I HN 0.230 nan 8.210 nan 0.000 0.413 40 P HA -0.060 nan 4.420 nan 0.000 0.218 40 P C 1.517 178.757 177.300 -0.099 0.000 1.152 40 P CA 1.353 64.364 63.100 -0.149 0.000 0.826 40 P CB 0.044 31.670 31.700 -0.123 0.000 0.790 41 A N -0.449 122.305 122.820 -0.109 0.000 1.902 41 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 41 A C 2.334 179.889 177.584 -0.047 0.000 1.181 41 A CA 1.639 53.636 52.037 -0.066 0.000 0.623 41 A CB -1.736 17.224 19.000 -0.066 0.000 0.818 41 A HN 0.009 nan 8.150 nan 0.000 0.443 42 V N -0.021 119.853 119.914 -0.066 0.000 2.287 42 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 42 V C 2.710 178.797 176.094 -0.013 0.000 1.053 42 V CA 2.374 64.648 62.300 -0.043 0.000 1.027 42 V CB -0.709 31.074 31.823 -0.068 0.000 0.646 42 V HN 0.539 nan 8.190 nan 0.000 0.447 43 R N -0.779 119.705 120.500 -0.028 0.000 2.090 43 R HA -0.004 4.336 4.340 -0.000 0.000 0.228 43 R C 2.274 178.602 176.300 0.047 0.000 1.110 43 R CA 1.119 57.220 56.100 0.001 0.000 0.973 43 R CB -0.309 29.960 30.300 -0.052 0.000 0.869 43 R HN 0.416 nan 8.270 nan 0.000 0.440 44 L N 0.042 121.275 121.223 0.016 0.000 2.093 44 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 44 L C 2.633 179.522 176.870 0.031 0.000 1.085 44 L CA 0.988 55.842 54.840 0.023 0.000 0.755 44 L CB -0.440 41.616 42.059 -0.006 0.000 0.904 44 L HN 0.204 nan 8.230 nan 0.000 0.435 45 S N -0.772 114.946 115.700 0.031 0.000 2.365 45 S HA -0.315 4.155 4.470 -0.000 0.000 0.225 45 S C 2.036 176.669 174.600 0.055 0.000 1.039 45 S CA 1.954 60.174 58.200 0.033 0.000 1.033 45 S CB -0.211 63.008 63.200 0.031 0.000 0.887 45 S HN 0.590 nan 8.310 nan 0.000 0.447 46 H N 0.661 119.732 119.070 0.001 0.000 2.307 46 H HA 0.190 4.746 4.556 -0.000 0.000 0.303 46 H C 1.940 177.283 175.328 0.025 0.000 1.073 46 H CA 1.933 57.987 56.048 0.011 0.000 1.338 46 H CB -0.420 29.349 29.762 0.012 0.000 1.389 46 H HN 0.432 nan 8.280 nan 0.000 0.503 47 I N 0.430 121.042 120.570 0.071 0.000 2.315 47 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 47 I C 1.103 177.195 176.117 -0.041 0.000 1.125 47 I CA 1.058 62.383 61.300 0.041 0.000 1.392 47 I CB -0.180 37.910 38.000 0.149 0.000 1.065 47 I HN 0.247 nan 8.210 nan 0.000 0.424 48 L N 1.084 122.283 121.223 -0.039 0.000 2.805 48 L HA 0.279 4.619 4.340 -0.000 0.000 0.237 48 L C 1.027 177.854 176.870 -0.073 0.000 1.252 48 L CA 0.064 54.876 54.840 -0.047 0.000 1.064 48 L CB -0.389 41.654 42.059 -0.026 0.000 1.361 48 L HN 0.454 nan 8.230 nan 0.000 0.474 49 G N -0.016 108.709 108.800 -0.125 0.000 2.165 49 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.226 49 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.226 49 G C 0.016 174.850 174.900 -0.110 0.000 1.035 49 G CA -0.148 44.877 45.100 -0.126 0.000 0.744 49 G HN 0.607 nan 8.290 nan 0.000 0.501 50 D N -0.846 119.476 120.400 -0.131 0.000 2.803 50 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 50 D C 1.055 177.343 176.300 -0.019 0.000 1.182 50 D CA 1.460 55.435 54.000 -0.043 0.000 0.726 50 D CB -1.094 39.698 40.800 -0.013 0.000 0.987 50 D HN 1.312 nan 8.370 nan 0.000 0.412 51 I N -2.573 117.987 120.570 -0.016 0.000 2.532 51 I HA 0.528 4.698 4.170 -0.000 0.000 0.292 51 I C -1.765 174.352 176.117 -0.000 0.000 1.014 51 I CA -2.248 59.045 61.300 -0.012 0.000 1.340 51 I CB 0.760 38.750 38.000 -0.017 0.000 1.422 51 I HN -0.175 nan 8.210 nan 0.000 0.528 52 P HA -0.022 nan 4.420 nan 0.000 0.263 52 P C -0.916 176.387 177.300 0.005 0.000 1.175 52 P CA 0.023 63.125 63.100 0.003 0.000 0.761 52 P CB 0.918 32.619 31.700 0.002 0.000 0.794 53 L N 3.684 124.910 121.223 0.005 0.000 2.325 53 L HA 0.465 4.805 4.340 -0.000 0.000 0.281 53 L C -0.198 176.672 176.870 -0.000 0.000 1.004 53 L CA -0.321 54.520 54.840 0.002 0.000 0.823 53 L CB 1.233 43.291 42.059 -0.001 0.000 1.236 53 L HN 0.244 nan 8.230 nan 0.000 0.415 54 K N 3.396 123.795 120.400 -0.002 0.000 2.238 54 K HA 0.841 5.161 4.320 -0.000 0.000 0.239 54 K C -1.465 175.128 176.600 -0.013 0.000 0.987 54 K CA -1.002 55.282 56.287 -0.004 0.000 0.857 54 K CB 2.466 34.965 32.500 -0.001 0.000 1.154 54 K HN 0.420 nan 8.250 nan 0.000 0.439 55 V N 2.229 122.133 119.914 -0.018 0.000 2.789 55 V HA 0.521 4.641 4.120 -0.000 0.000 0.311 55 V C -0.843 175.232 176.094 -0.032 0.000 1.073 55 V CA -0.897 61.388 62.300 -0.024 0.000 0.921 55 V CB 1.936 33.746 31.823 -0.022 0.000 1.009 55 V HN 0.687 nan 8.190 nan 0.000 0.426 56 I N 2.483 123.034 120.570 -0.031 0.000 2.686 56 I HA 0.648 4.818 4.170 -0.000 0.000 0.295 56 I C -1.892 174.209 176.117 -0.027 0.000 1.114 56 I CA -0.251 61.026 61.300 -0.039 0.000 1.038 56 I CB 2.316 40.292 38.000 -0.041 0.000 1.238 56 I HN 0.678 nan 8.210 nan 0.000 0.420 57 D N 5.965 126.344 120.400 -0.034 0.000 2.696 57 D HA 0.492 5.131 4.640 -0.000 0.000 0.251 57 D C -1.509 174.763 176.300 -0.046 0.000 1.188 57 D CA -0.102 53.885 54.000 -0.022 0.000 0.876 57 D CB 2.360 43.153 40.800 -0.012 0.000 1.334 57 D HN 0.173 nan 8.370 nan 0.000 0.540 58 V N 3.832 123.729 119.914 -0.027 0.000 2.444 58 V HA 0.466 4.586 4.120 -0.000 0.000 0.294 58 V C -0.077 175.981 176.094 -0.060 0.000 1.022 58 V CA -0.758 61.488 62.300 -0.090 0.000 0.850 58 V CB 1.691 33.490 31.823 -0.041 0.000 0.992 58 V HN 0.333 nan 8.190 nan 0.000 0.426 59 K N 3.384 123.640 120.400 -0.241 0.000 2.259 59 K HA 0.714 5.034 4.320 -0.000 0.000 0.252 59 K C -1.315 174.995 176.600 -0.484 0.000 0.936 59 K CA -0.373 55.790 56.287 -0.207 0.000 0.810 59 K CB 1.446 33.793 32.500 -0.255 0.000 1.143 59 K HN 0.417 nan 8.250 nan 0.000 0.427 60 F N 3.241 123.077 119.950 -0.190 0.000 2.388 60 F HA 0.375 4.901 4.527 -0.000 0.000 0.358 60 F C -0.293 175.557 175.800 0.084 0.000 1.122 60 F CA -0.483 57.444 58.000 -0.122 0.000 1.056 60 F CB 0.709 39.690 39.000 -0.033 0.000 1.155 60 F HN 0.382 nan 8.300 nan 0.000 0.461 61 Y N 2.822 123.175 120.300 0.089 0.000 2.334 61 Y HA 0.455 5.005 4.550 -0.000 0.000 0.328 61 Y C 0.133 176.073 175.900 0.065 0.000 1.130 61 Y CA -1.366 56.771 58.100 0.062 0.000 1.163 61 Y CB 1.602 40.072 38.460 0.017 0.000 1.207 61 Y HN 0.368 nan 8.280 nan 0.000 0.471 62 K N 2.157 122.681 120.400 0.208 0.000 2.159 62 K HA 0.808 5.128 4.320 -0.000 0.000 0.266 62 K C -0.233 176.409 176.600 0.070 0.000 0.975 62 K CA -0.788 55.569 56.287 0.117 0.000 0.865 62 K CB 2.007 34.556 32.500 0.081 0.000 1.087 62 K HN 0.837 nan 8.250 nan 0.000 0.446 69 E N 0.080 120.328 120.200 0.079 0.000 2.256 69 E HA 0.439 4.789 4.350 -0.000 0.000 0.268 69 E C -0.958 175.712 176.600 0.117 0.000 0.877 69 E CA -0.711 55.762 56.400 0.121 0.000 0.757 69 E CB 2.688 32.490 29.700 0.171 0.000 1.183 69 E HN 0.304 nan 8.360 nan 0.000 0.418 70 K N 3.113 123.551 120.400 0.064 0.000 2.324 70 K HA 0.436 4.756 4.320 -0.000 0.000 0.253 70 K C -2.513 173.945 176.600 -0.237 0.000 0.932 70 K CA -1.993 54.272 56.287 -0.036 0.000 0.799 70 K CB 2.140 34.620 32.500 -0.034 0.000 1.154 70 K HN 0.282 nan 8.250 nan 0.000 0.425 71 P HA 0.165 nan 4.420 nan 0.000 0.279 71 P C -0.751 176.212 177.300 -0.561 0.000 1.239 71 P CA -0.432 62.110 63.100 -0.929 0.000 0.789 71 P CB 1.112 32.107 31.700 -1.176 0.000 0.933 72 V N 4.514 124.063 119.914 -0.608 0.000 2.540 72 V HA 0.224 4.344 4.120 -0.000 0.000 0.302 72 V C 0.497 176.395 176.094 -0.326 0.000 1.035 72 V CA -0.861 61.196 62.300 -0.406 0.000 0.873 72 V CB 1.906 33.468 31.823 -0.434 0.000 0.992 72 V HN 0.398 nan 8.190 nan 0.000 0.428 73 I N 4.348 124.794 120.570 -0.208 0.000 2.389 73 I HA 0.096 4.266 4.170 -0.000 0.000 0.295 73 I C 1.622 177.675 176.117 -0.107 0.000 1.117 73 I CA 0.528 61.738 61.300 -0.151 0.000 1.317 73 I CB 0.124 38.052 38.000 -0.120 0.000 1.431 73 I HN 0.666 nan 8.210 nan 0.000 0.521 74 T N 6.486 120.982 114.554 -0.097 0.000 2.737 74 T HA 0.085 4.435 4.350 -0.000 0.000 0.265 74 T C 1.033 175.716 174.700 -0.028 0.000 1.038 74 T CA 1.255 63.329 62.100 -0.043 0.000 1.144 74 T CB 0.096 68.952 68.868 -0.020 0.000 0.866 74 T HN 0.377 nan 8.240 nan 0.000 0.434 75 I N 2.919 123.465 120.570 -0.040 0.000 2.476 75 I HA 0.306 4.476 4.170 -0.000 0.000 0.281 75 I C -2.572 173.503 176.117 -0.070 0.000 1.040 75 I CA -2.473 58.804 61.300 -0.037 0.000 1.094 75 I CB 2.671 40.657 38.000 -0.023 0.000 1.219 75 I HN -0.012 nan 8.210 nan 0.000 0.450 76 P HA 0.358 nan 4.420 nan 0.000 0.279 76 P C -0.776 176.376 177.300 -0.245 0.000 1.252 76 P CA -0.362 62.622 63.100 -0.193 0.000 0.811 76 P CB 1.621 33.172 31.700 -0.249 0.000 1.035 77 I N -0.955 119.443 120.570 -0.285 0.000 2.460 77 I HA 0.589 4.759 4.170 -0.000 0.000 0.298 77 I C -0.161 175.751 176.117 -0.342 0.000 0.989 77 I CA -0.688 60.485 61.300 -0.213 0.000 1.173 77 I CB 1.222 39.161 38.000 -0.102 0.000 1.338 77 I HN 0.298 nan 8.210 nan 0.000 0.456 78 H N 2.820 121.888 119.070 -0.003 0.000 2.907 78 H HA 0.730 5.286 4.556 -0.000 0.000 0.361 78 H C -0.144 175.184 175.328 -0.001 0.000 1.194 78 H CA -0.180 55.867 56.048 -0.002 0.000 1.152 78 H CB 2.152 31.912 29.762 -0.003 0.000 1.867 78 H HN 1.108 nan 8.280 nan 0.000 0.561 79 G N 2.221 111.122 108.800 0.168 0.000 3.190 79 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 79 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 79 G C -0.458 174.477 174.900 0.059 0.000 1.033 79 G CA -0.246 44.901 45.100 0.078 0.000 0.797 79 G HN 0.836 nan 8.290 nan 0.000 0.567 80 D N 1.859 122.284 120.400 0.041 0.000 2.414 80 D HA 0.206 4.846 4.640 -0.000 0.000 0.242 80 D C 1.132 177.447 176.300 0.024 0.000 1.129 80 D CA -0.288 53.731 54.000 0.032 0.000 0.885 80 D CB 1.083 41.897 40.800 0.023 0.000 1.198 80 D HN 0.495 nan 8.370 nan 0.000 0.437 81 L N 0.344 121.580 121.223 0.022 0.000 3.062 81 L HA 0.187 4.527 4.340 -0.000 0.000 0.255 81 L C 0.589 177.468 176.870 0.014 0.000 1.274 81 L CA -0.848 54.003 54.840 0.018 0.000 1.047 81 L CB -0.348 41.724 42.059 0.022 0.000 1.402 81 L HN 0.143 nan 8.230 nan 0.000 0.550 82 K N 1.809 122.216 120.400 0.013 0.000 2.440 82 K HA -0.107 4.213 4.320 -0.000 0.000 0.275 82 K C 0.449 177.052 176.600 0.005 0.000 1.082 82 K CA 0.727 57.020 56.287 0.010 0.000 1.135 82 K CB -0.150 32.355 32.500 0.008 0.000 0.864 82 K HN 0.218 nan 8.250 nan 0.000 0.479 83 D N 2.163 122.566 120.400 0.006 0.000 2.911 83 D HA -0.206 4.434 4.640 -0.000 0.000 0.227 83 D C -0.672 175.622 176.300 -0.010 0.000 1.164 83 D CA 1.055 55.054 54.000 -0.000 0.000 0.782 83 D CB -0.262 40.535 40.800 -0.004 0.000 1.094 83 D HN 0.428 nan 8.370 nan 0.000 0.425 84 K N 0.434 120.831 120.400 -0.004 0.000 2.164 84 K HA 0.399 4.719 4.320 -0.000 0.000 0.258 84 K C 0.638 177.230 176.600 -0.013 0.000 0.951 84 K CA -0.581 55.697 56.287 -0.016 0.000 0.844 84 K CB 1.576 34.073 32.500 -0.005 0.000 1.099 84 K HN 0.013 nan 8.250 nan 0.000 0.435 85 R N 1.781 122.244 120.500 -0.062 0.000 2.308 85 R HA 0.209 4.549 4.340 -0.000 0.000 0.325 85 R C -0.193 176.126 176.300 0.032 0.000 1.161 85 R CA -0.323 55.728 56.100 -0.081 0.000 1.022 85 R CB 0.349 30.398 30.300 -0.417 0.000 1.091 85 R HN 0.231 nan 8.270 nan 0.000 0.497 86 V N 3.783 123.778 119.914 0.136 0.000 2.686 86 V HA 0.254 4.374 4.120 -0.000 0.000 0.295 86 V C 0.248 176.483 176.094 0.234 0.000 1.057 86 V CA -0.479 61.907 62.300 0.144 0.000 1.012 86 V CB 1.921 33.798 31.823 0.090 0.000 1.006 86 V HN 0.334 nan 8.190 nan 0.000 0.477 87 V N 5.380 125.394 119.914 0.166 0.000 2.483 87 V HA 0.464 4.584 4.120 -0.000 0.000 0.297 87 V C -0.311 175.824 176.094 0.068 0.000 1.027 87 V CA -0.391 61.990 62.300 0.134 0.000 0.855 87 V CB 1.788 33.689 31.823 0.131 0.000 0.995 87 V HN 0.643 nan 8.190 nan 0.000 0.424 88 I N 5.244 125.846 120.570 0.054 0.000 2.315 88 I HA 0.429 4.599 4.170 -0.000 0.000 0.291 88 I C -0.415 175.719 176.117 0.029 0.000 1.006 88 I CA -0.553 60.768 61.300 0.035 0.000 1.265 88 I CB 1.640 39.660 38.000 0.034 0.000 1.387 88 I HN 0.269 nan 8.210 nan 0.000 0.475 89 V N 5.577 125.497 119.914 0.011 0.000 2.459 89 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 89 V C -0.424 175.661 176.094 -0.015 0.000 1.029 89 V CA -0.368 61.931 62.300 -0.002 0.000 0.874 89 V CB 1.893 33.703 31.823 -0.021 0.000 0.985 89 V HN 0.664 nan 8.190 nan 0.000 0.438 90 D N 1.229 121.622 120.400 -0.011 0.000 2.599 90 D HA 0.265 4.905 4.640 -0.000 0.000 0.252 90 D C 0.103 176.379 176.300 -0.040 0.000 1.232 90 D CA -0.346 53.640 54.000 -0.023 0.000 0.819 90 D CB 2.448 43.252 40.800 0.007 0.000 1.401 90 D HN 0.579 nan 8.370 nan 0.000 0.429 91 D N -0.013 120.331 120.400 -0.093 0.000 2.123 91 D HA 0.007 4.647 4.640 -0.000 0.000 0.200 91 D C 0.764 177.028 176.300 -0.060 0.000 0.976 91 D CA 0.743 54.587 54.000 -0.260 0.000 0.831 91 D CB 0.294 40.691 40.800 -0.670 0.000 0.974 91 D HN 0.064 nan 8.370 nan 0.000 0.469 92 V N -1.057 118.890 119.914 0.056 0.000 3.048 92 V HA 0.437 4.557 4.120 -0.000 0.000 0.303 92 V C -1.625 174.506 176.094 0.061 0.000 1.214 92 V CA -0.900 61.483 62.300 0.137 0.000 0.984 92 V CB 2.309 34.296 31.823 0.274 0.000 1.054 92 V HN 0.134 nan 8.190 nan 0.000 0.430 93 S N 3.603 119.309 115.700 0.010 0.000 2.466 93 S HA 0.312 4.782 4.470 -0.000 0.000 0.313 93 S C 0.177 174.757 174.600 -0.034 0.000 1.078 93 S CA -0.304 57.887 58.200 -0.016 0.000 1.115 93 S CB 0.635 63.807 63.200 -0.047 0.000 1.006 93 S HN 0.924 nan 8.310 nan 0.000 0.487 94 D N 2.921 123.329 120.400 0.013 0.000 2.306 94 D HA -0.038 4.602 4.640 -0.000 0.000 0.239 94 D C 2.078 178.469 176.300 0.152 0.000 1.105 94 D CA 1.936 55.973 54.000 0.061 0.000 0.950 94 D CB -0.194 40.647 40.800 0.068 0.000 1.036 94 D HN 0.595 nan 8.370 nan 0.000 0.428 95 T N -3.540 111.075 114.554 0.101 0.000 3.044 95 T HA 0.338 4.688 4.350 -0.000 0.000 0.255 95 T C 1.634 176.362 174.700 0.047 0.000 1.073 95 T CA 1.097 63.255 62.100 0.096 0.000 1.125 95 T CB 0.604 69.459 68.868 -0.022 0.000 0.908 95 T HN 0.379 nan 8.240 nan 0.000 0.480 96 G N 2.232 111.040 108.800 0.013 0.000 2.195 96 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.224 96 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.224 96 G C 0.890 175.792 174.900 0.004 0.000 0.990 96 G CA 0.644 45.751 45.100 0.011 0.000 0.639 96 G HN 0.795 nan 8.290 nan 0.000 0.514 97 K N -0.201 120.177 120.400 -0.038 0.000 2.032 97 K HA -0.062 4.258 4.320 -0.000 0.000 0.209 97 K C 2.130 178.774 176.600 0.075 0.000 1.048 97 K CA 2.120 58.385 56.287 -0.036 0.000 0.927 97 K CB -0.802 31.561 32.500 -0.228 0.000 0.712 97 K HN 0.235 nan 8.250 nan 0.000 0.441 98 T N 1.964 116.548 114.554 0.050 0.000 2.701 98 T HA -0.027 4.323 4.350 -0.000 0.000 0.263 98 T C 1.862 176.628 174.700 0.110 0.000 1.040 98 T CA 1.394 63.599 62.100 0.176 0.000 1.147 98 T CB -0.282 68.669 68.868 0.140 0.000 0.865 98 T HN 0.147 nan 8.240 nan 0.000 0.426 99 L N 0.795 122.056 121.223 0.063 0.000 2.189 99 L HA -0.153 4.187 4.340 -0.000 0.000 0.214 99 L C 2.652 179.550 176.870 0.046 0.000 1.097 99 L CA 1.365 56.233 54.840 0.047 0.000 0.764 99 L CB -0.524 41.554 42.059 0.033 0.000 0.900 99 L HN 0.404 nan 8.230 nan 0.000 0.436 100 E N -0.755 119.477 120.200 0.055 0.000 2.107 100 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 100 E C 2.252 178.882 176.600 0.050 0.000 0.982 100 E CA 0.945 57.374 56.400 0.048 0.000 0.809 100 E CB 0.114 29.844 29.700 0.051 0.000 0.756 100 E HN 0.300 nan 8.360 nan 0.000 0.459 101 V N 0.809 120.767 119.914 0.073 0.000 2.453 101 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 101 V C 2.292 178.398 176.094 0.019 0.000 1.048 101 V CA 1.040 63.367 62.300 0.045 0.000 1.049 101 V CB -0.153 31.700 31.823 0.050 0.000 0.672 101 V HN 0.114 nan 8.190 nan 0.000 0.457 102 V N 0.164 120.095 119.914 0.029 0.000 2.295 102 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 102 V C 2.236 178.337 176.094 0.012 0.000 1.049 102 V CA 2.171 64.479 62.300 0.013 0.000 1.024 102 V CB -0.568 31.267 31.823 0.021 0.000 0.648 102 V HN 0.433 nan 8.190 nan 0.000 0.447 103 I N -0.000 120.582 120.570 0.020 0.000 2.194 103 I HA -0.325 3.845 4.170 -0.000 0.000 0.246 103 I C 2.566 178.691 176.117 0.014 0.000 1.093 103 I CA 1.923 63.235 61.300 0.019 0.000 1.355 103 I CB -0.482 37.532 38.000 0.022 0.000 1.046 103 I HN 0.405 nan 8.210 nan 0.000 0.413 104 E N 0.327 120.533 120.200 0.011 0.000 2.110 104 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 104 E C 2.096 178.695 176.600 -0.002 0.000 0.988 104 E CA 0.871 57.274 56.400 0.006 0.000 0.804 104 E CB 0.068 29.770 29.700 0.004 0.000 0.745 104 E HN 0.404 nan 8.360 nan 0.000 0.458 105 E N 0.135 120.329 120.200 -0.010 0.000 2.208 105 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 105 E C 2.198 178.790 176.600 -0.013 0.000 0.988 105 E CA 0.472 56.859 56.400 -0.022 0.000 0.828 105 E CB 0.063 29.738 29.700 -0.042 0.000 0.763 105 E HN 0.136 nan 8.360 nan 0.000 0.478 106 V N 1.493 121.406 119.914 -0.002 0.000 2.379 106 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 106 V C 2.148 178.251 176.094 0.014 0.000 1.044 106 V CA 1.483 63.787 62.300 0.008 0.000 1.036 106 V CB -0.296 31.538 31.823 0.018 0.000 0.664 106 V HN 0.186 nan 8.190 nan 0.000 0.453 107 K N 0.046 120.455 120.400 0.015 0.000 2.209 107 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 107 K C 2.041 178.650 176.600 0.015 0.000 1.048 107 K CA 1.019 57.316 56.287 0.017 0.000 0.940 107 K CB -0.152 32.357 32.500 0.016 0.000 0.729 107 K HN 0.395 nan 8.250 nan 0.000 0.451 108 K N 0.568 120.974 120.400 0.011 0.000 2.439 108 K HA -0.005 4.315 4.320 -0.000 0.000 0.197 108 K C 1.204 177.817 176.600 0.021 0.000 1.041 108 K CA 0.610 56.905 56.287 0.013 0.000 0.970 108 K CB 0.168 32.672 32.500 0.008 0.000 0.773 108 K HN 0.131 nan 8.250 nan 0.000 0.479 109 L N 0.003 121.239 121.223 0.021 0.000 2.700 109 L HA 0.192 4.532 4.340 -0.000 0.000 0.234 109 L C 0.559 177.443 176.870 0.025 0.000 1.156 109 L CA -0.218 54.639 54.840 0.029 0.000 0.946 109 L CB 0.311 42.387 42.059 0.028 0.000 1.216 109 L HN 0.244 nan 8.230 nan 0.000 0.493 110 G N 1.286 110.099 108.800 0.021 0.000 2.298 110 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.287 110 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.287 110 G C 0.344 175.257 174.900 0.021 0.000 1.075 110 G CA 0.164 45.276 45.100 0.019 0.000 0.960 110 G HN 0.502 nan 8.290 nan 0.000 0.502 111 A N -0.328 122.507 122.820 0.025 0.000 2.450 111 A HA 0.640 4.959 4.320 -0.000 0.000 0.255 111 A C 1.337 178.941 177.584 0.034 0.000 1.096 111 A CA 1.088 53.143 52.037 0.031 0.000 0.778 111 A CB 0.534 19.557 19.000 0.038 0.000 1.031 111 A HN 0.716 nan 8.150 nan 0.000 0.494 112 K N 1.673 122.094 120.400 0.034 0.000 1.965 112 K HA -0.083 4.237 4.320 -0.000 0.000 0.214 112 K C 0.599 177.232 176.600 0.055 0.000 1.042 112 K CA 1.682 57.990 56.287 0.035 0.000 0.950 112 K CB -0.072 32.442 32.500 0.023 0.000 0.733 112 K HN 0.799 nan 8.250 nan 0.000 0.441 113 E N 0.388 120.637 120.200 0.083 0.000 2.187 113 E HA 0.339 4.689 4.350 -0.000 0.000 0.268 113 E C -1.361 175.349 176.600 0.182 0.000 0.896 113 E CA -0.553 55.930 56.400 0.137 0.000 0.766 113 E CB 1.272 31.089 29.700 0.194 0.000 1.142 113 E HN 0.246 nan 8.360 nan 0.000 0.408 114 I N 3.747 124.398 120.570 0.135 0.000 2.406 114 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 114 I C -0.405 175.741 176.117 0.048 0.000 0.999 114 I CA -0.965 60.401 61.300 0.109 0.000 1.124 114 I CB 1.734 39.773 38.000 0.064 0.000 1.289 114 I HN 0.332 nan 8.210 nan 0.000 0.441 115 K N 5.770 126.179 120.400 0.016 0.000 2.328 115 K HA 0.721 5.041 4.320 -0.000 0.000 0.246 115 K C -1.245 175.360 176.600 0.010 0.000 0.955 115 K CA -0.441 55.792 56.287 -0.090 0.000 0.817 115 K CB 2.124 34.382 32.500 -0.404 0.000 1.208 115 K HN 0.457 nan 8.250 nan 0.000 0.432 116 I N 1.957 122.550 120.570 0.039 0.000 2.498 116 I HA 0.586 4.756 4.170 -0.000 0.000 0.290 116 I C -0.893 175.311 176.117 0.145 0.000 1.032 116 I CA -1.084 60.258 61.300 0.071 0.000 1.073 116 I CB 2.092 40.120 38.000 0.046 0.000 1.251 116 I HN 0.605 nan 8.210 nan 0.000 0.426 117 A N 5.604 128.497 122.820 0.121 0.000 2.356 117 A HA 0.818 5.138 4.320 -0.000 0.000 0.310 117 A C -1.107 176.534 177.584 0.096 0.000 1.075 117 A CA -0.355 51.766 52.037 0.140 0.000 0.746 117 A CB 1.355 20.388 19.000 0.055 0.000 1.221 117 A HN 0.776 nan 8.150 nan 0.000 0.443 118 C N 1.601 120.979 119.300 0.130 0.000 2.898 118 C HA 0.461 4.921 4.460 -0.000 0.000 0.304 118 C C 1.674 176.749 174.990 0.142 0.000 1.237 118 C CA -0.579 58.504 59.018 0.109 0.000 1.529 118 C CB 1.358 29.158 27.740 0.100 0.000 2.021 118 C HN 0.948 nan 8.230 nan 0.000 0.474 119 L N 1.354 122.665 121.223 0.148 0.000 2.109 119 L HA 0.163 4.503 4.340 -0.000 0.000 0.207 119 L C 1.058 178.112 176.870 0.306 0.000 1.086 119 L CA 1.366 56.334 54.840 0.212 0.000 0.760 119 L CB -0.428 41.853 42.059 0.370 0.000 0.910 119 L HN 0.820 nan 8.230 nan 0.000 0.437 120 A N -0.014 123.000 122.820 0.322 0.000 2.556 120 A HA 0.785 5.105 4.320 -0.000 0.000 0.294 120 A C -0.958 176.631 177.584 0.008 0.000 1.091 120 A CA -0.561 51.628 52.037 0.254 0.000 0.704 120 A CB 1.851 21.084 19.000 0.388 0.000 1.300 120 A HN 0.113 nan 8.150 nan 0.000 0.406 121 M N -0.387 119.074 119.600 -0.232 0.000 2.531 121 M HA 0.699 5.179 4.480 -0.000 0.000 0.286 121 M C -1.359 174.702 176.300 -0.398 0.000 1.232 121 M CA -0.305 54.769 55.300 -0.378 0.000 0.877 121 M CB 1.794 33.965 32.600 -0.714 0.000 1.726 121 M HN 0.346 nan 8.290 nan 0.000 0.463 122 K N 1.738 121.888 120.400 -0.417 0.000 2.206 122 K HA 0.454 4.774 4.320 -0.000 0.000 0.264 122 K C -2.240 173.959 176.600 -0.668 0.000 0.967 122 K CA -1.760 54.133 56.287 -0.657 0.000 0.844 122 K CB 1.540 33.521 32.500 -0.866 0.000 1.099 122 K HN 0.384 nan 8.250 nan 0.000 0.441 123 P HA -0.187 nan 4.420 nan 0.000 0.218 123 P C 0.190 177.387 177.300 -0.173 0.000 1.147 123 P CA 1.358 64.253 63.100 -0.343 0.000 0.827 123 P CB 0.019 31.553 31.700 -0.276 0.000 0.778 124 W N -2.599 118.665 121.300 -0.060 0.000 3.239 124 W HA 0.423 5.082 4.660 -0.000 0.000 0.368 124 W C 0.277 176.760 176.519 -0.059 0.000 1.154 124 W CA -0.569 56.744 57.345 -0.054 0.000 1.860 124 W CB -1.766 27.662 29.460 -0.055 0.000 1.094 124 W HN -0.293 nan 8.180 nan 0.000 0.643 125 T N 1.355 115.969 114.554 0.101 0.000 2.856 125 T HA 0.163 4.513 4.350 -0.000 0.000 0.306 125 T C 1.464 176.202 174.700 0.065 0.000 1.062 125 T CA 0.909 63.068 62.100 0.098 0.000 1.083 125 T CB 1.052 69.905 68.868 -0.024 0.000 0.984 125 T HN 0.253 nan 8.240 nan 0.000 0.542 126 S N 1.633 117.364 115.700 0.052 0.000 2.503 126 S HA 0.165 4.635 4.470 -0.000 0.000 0.217 126 S C 0.355 174.966 174.600 0.018 0.000 0.999 126 S CA -0.219 58.001 58.200 0.033 0.000 0.914 126 S CB 0.291 63.507 63.200 0.027 0.000 0.782 126 S HN 0.438 nan 8.310 nan 0.000 0.520 127 V N 3.003 122.924 119.914 0.012 0.000 2.289 127 V HA 0.401 4.521 4.120 -0.000 0.000 0.272 127 V C -0.325 175.767 176.094 -0.003 0.000 1.026 127 V CA -0.785 61.519 62.300 0.007 0.000 0.807 127 V CB 1.101 32.932 31.823 0.013 0.000 1.044 127 V HN 0.264 nan 8.190 nan 0.000 0.443 128 V N 7.309 127.222 119.914 -0.002 0.000 2.572 128 V HA 0.187 4.307 4.120 -0.000 0.000 0.291 128 V C -1.812 174.305 176.094 0.038 0.000 1.039 128 V CA -1.053 61.250 62.300 0.005 0.000 1.055 128 V CB 1.163 33.002 31.823 0.028 0.000 0.969 128 V HN 0.674 nan 8.190 nan 0.000 0.482 129 P HA 0.157 nan 4.420 nan 0.000 0.271 129 P C 0.439 177.783 177.300 0.073 0.000 1.218 129 P CA -0.257 62.917 63.100 0.123 0.000 0.780 129 P CB 0.565 32.393 31.700 0.214 0.000 0.901 130 D N 0.527 120.897 120.400 -0.050 0.000 2.264 130 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 130 D C -0.125 175.806 176.300 -0.614 0.000 0.966 130 D CA 1.709 55.500 54.000 -0.349 0.000 0.864 130 D CB 0.083 40.620 40.800 -0.439 0.000 0.933 130 D HN 0.460 nan 8.370 nan 0.000 0.499 131 Y N -0.677 119.607 120.300 -0.027 0.000 2.401 131 Y HA 0.333 4.883 4.550 -0.000 0.000 0.330 131 Y C -0.530 175.389 175.900 0.031 0.000 1.071 131 Y CA -1.480 56.577 58.100 -0.072 0.000 1.049 131 Y CB 1.282 39.696 38.460 -0.077 0.000 1.239 131 Y HN -0.138 nan 8.280 nan 0.000 0.437 132 Y N -1.118 119.220 120.300 0.065 0.000 2.656 132 Y HA 0.732 5.282 4.550 -0.000 0.000 0.334 132 Y C -1.379 174.480 175.900 -0.069 0.000 1.179 132 Y CA -1.335 56.767 58.100 0.002 0.000 1.050 132 Y CB 0.366 38.829 38.460 0.005 0.000 1.308 132 Y HN 0.284 nan 8.280 nan 0.000 0.456 133 V N -0.067 119.889 119.914 0.070 0.000 2.854 133 V HA 0.262 4.382 4.120 -0.000 0.000 0.236 133 V C -0.078 175.953 176.094 -0.106 0.000 1.157 133 V CA 0.229 62.394 62.300 -0.224 0.000 1.187 133 V CB 0.029 31.453 31.823 -0.665 0.000 0.949 133 V HN 0.641 nan 8.190 nan 0.000 0.488 134 F N 1.605 121.696 119.950 0.235 0.000 2.411 134 F HA 0.573 5.100 4.527 -0.000 0.000 0.350 134 F C 0.516 176.362 175.800 0.077 0.000 1.114 134 F CA -0.252 57.829 58.000 0.135 0.000 1.135 134 F CB 0.766 39.812 39.000 0.077 0.000 1.120 134 F HN -0.054 nan 8.300 nan 0.000 0.495 135 R N 2.514 123.154 120.500 0.233 0.000 2.409 135 R HA 0.574 4.913 4.340 -0.000 0.000 0.313 135 R C -1.200 175.078 176.300 -0.036 0.000 0.953 135 R CA -0.168 55.947 56.100 0.025 0.000 0.849 135 R CB 1.756 32.104 30.300 0.079 0.000 1.171 135 R HN 0.792 nan 8.270 nan 0.000 0.458 136 T N 1.460 115.929 114.554 -0.142 0.000 2.786 136 T HA 0.198 4.548 4.350 -0.000 0.000 0.316 136 T C -0.301 174.222 174.700 -0.296 0.000 1.503 136 T CA -0.497 61.500 62.100 -0.171 0.000 1.019 136 T CB 1.869 70.656 68.868 -0.135 0.000 1.415 136 T HN 0.724 nan 8.240 nan 0.000 0.496 137 E N 0.302 120.340 120.200 -0.271 0.000 2.447 137 E HA 0.229 4.579 4.350 -0.000 0.000 0.204 137 E C 0.277 176.818 176.600 -0.098 0.000 0.977 137 E CA -0.068 56.114 56.400 -0.363 0.000 0.950 137 E CB 0.497 30.034 29.700 -0.273 0.000 0.975 137 E HN 0.384 nan 8.360 nan 0.000 0.496 138 K N 0.640 120.997 120.400 -0.072 0.000 2.234 138 K HA -0.033 4.287 4.320 -0.000 0.000 0.251 138 K C -0.181 176.427 176.600 0.015 0.000 1.011 138 K CA -0.365 55.918 56.287 -0.008 0.000 0.889 138 K CB 0.379 32.848 32.500 -0.052 0.000 1.011 138 K HN 0.010 nan 8.250 nan 0.000 0.505 139 W N 3.183 124.382 121.300 -0.169 0.000 2.368 139 W HA 0.144 4.804 4.660 -0.000 0.000 0.316 139 W C -0.727 175.571 176.519 -0.369 0.000 1.375 139 W CA -0.523 56.694 57.345 -0.214 0.000 1.261 139 W CB -0.279 29.056 29.460 -0.207 0.000 1.298 139 W HN 0.342 nan 8.180 nan 0.000 0.539 140 I N 7.026 127.598 120.570 0.004 0.000 2.339 140 I HA 0.128 4.297 4.170 -0.000 0.000 0.290 140 I C -0.301 175.538 176.117 -0.464 0.000 0.994 140 I CA -0.890 60.171 61.300 -0.397 0.000 1.191 140 I CB 1.312 38.949 38.000 -0.606 0.000 1.343 140 I HN -0.123 nan 8.210 nan 0.000 0.458 141 V N 7.259 126.744 119.914 -0.716 0.000 2.328 141 V HA 0.334 4.454 4.120 -0.000 0.000 0.278 141 V C -0.110 175.540 176.094 -0.740 0.000 1.021 141 V CA -0.473 61.446 62.300 -0.634 0.000 0.838 141 V CB 0.613 31.950 31.823 -0.811 0.000 0.999 141 V HN 0.387 nan 8.190 nan 0.000 0.447 142 F N 5.987 125.589 119.950 -0.580 0.000 2.389 142 F HA 0.320 4.847 4.527 -0.000 0.000 0.337 142 F C -0.903 174.263 175.800 -1.057 0.000 1.112 142 F CA -1.711 55.693 58.000 -0.993 0.000 1.192 142 F CB 0.891 38.978 39.000 -1.523 0.000 1.185 142 F HN 0.361 nan 8.300 nan 0.000 0.552 143 P HA -0.234 nan 4.420 nan 0.000 0.218 143 P C 0.874 177.799 177.300 -0.624 0.000 1.152 143 P CA 2.001 64.502 63.100 -0.997 0.000 0.857 143 P CB -0.184 30.340 31.700 -1.960 0.000 0.787 144 W N -0.720 120.436 121.300 -0.240 0.000 2.937 144 W HA 0.235 4.895 4.660 -0.000 0.000 0.245 144 W C 0.391 176.991 176.519 0.134 0.000 1.306 144 W CA -0.264 57.129 57.345 0.080 0.000 1.470 144 W CB -1.120 28.442 29.460 0.171 0.000 1.132 144 W HN -0.071 nan 8.180 nan 0.000 0.675 145 E N 1.246 121.426 120.200 -0.033 0.000 2.280 145 E HA 0.120 4.470 4.350 -0.000 0.000 0.264 145 E C 0.131 176.826 176.600 0.158 0.000 1.064 145 E CA -0.739 55.715 56.400 0.090 0.000 0.900 145 E CB 0.829 30.535 29.700 0.010 0.000 1.123 145 E HN -0.160 nan 8.360 nan 0.000 0.418 146 E N 0.981 121.288 120.200 0.179 0.000 2.331 146 E HA 0.126 4.476 4.350 -0.000 0.000 0.272 146 E C -0.730 176.046 176.600 0.293 0.000 1.036 146 E CA -0.220 56.310 56.400 0.216 0.000 0.864 146 E CB 0.455 30.248 29.700 0.155 0.000 1.035 146 E HN 0.265 nan 8.360 nan 0.000 0.408 147 F N 3.436 123.395 119.950 0.014 0.000 2.502 147 F HA 0.157 4.683 4.527 -0.000 0.000 0.371 147 F C -1.442 174.353 175.800 -0.009 0.000 1.083 147 F CA -2.160 55.856 58.000 0.026 0.000 1.174 147 F CB -0.376 38.623 39.000 -0.002 0.000 1.096 147 F HN 0.074 nan 8.300 nan 0.000 0.545 148 P HA 0.158 nan 4.420 nan 0.000 0.268 148 P C -0.891 176.397 177.300 -0.021 0.000 1.204 148 P CA -0.104 62.977 63.100 -0.031 0.000 0.768 148 P CB 0.742 32.313 31.700 -0.216 0.000 0.842 149 V N 4.745 124.659 119.914 0.001 0.000 2.459 149 V HA 0.280 4.400 4.120 -0.000 0.000 0.295 149 V C 0.223 176.309 176.094 -0.013 0.000 1.029 149 V CA -0.595 61.704 62.300 -0.002 0.000 0.874 149 V CB 1.497 33.330 31.823 0.016 0.000 0.985 149 V HN 0.351 nan 8.190 nan 0.000 0.438 150 I N 4.629 125.185 120.570 -0.024 0.000 2.312 150 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 150 I C 0.410 176.525 176.117 -0.004 0.000 1.031 150 I CA 0.383 61.674 61.300 -0.016 0.000 1.293 150 I CB 0.642 38.626 38.000 -0.027 0.000 1.403 150 I HN 0.632 nan 8.210 nan 0.000 0.484 151 E N 5.712 125.915 120.200 0.006 0.000 2.195 151 E HA 0.410 4.760 4.350 -0.000 0.000 0.271 151 E C -0.629 175.976 176.600 0.009 0.000 0.923 151 E CA -1.149 55.256 56.400 0.007 0.000 0.790 151 E CB 1.572 31.279 29.700 0.012 0.000 1.155 151 E HN 0.357 nan 8.360 nan 0.000 0.402 152 K N 1.863 122.266 120.400 0.007 0.000 2.485 152 K HA -0.022 4.298 4.320 -0.000 0.000 0.277 152 K C 0.262 176.868 176.600 0.010 0.000 0.990 152 K CA 0.138 56.430 56.287 0.007 0.000 0.994 152 K CB 0.395 32.898 32.500 0.005 0.000 0.906 152 K HN 0.389 nan 8.250 nan 0.000 0.488 153 E N 0.000 120.206 120.200 0.011 0.000 2.725 153 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 153 E CA 0.000 56.407 56.400 0.012 0.000 0.976 153 E CB 0.000 29.707 29.700 0.012 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440