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 1xiy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKENDLIPNV KVMIDVRNMN NXXXXXXXXN DFTSIDTHEL FNNKKILLIS DATA SEQUENCE LPGAFTPTXS TKMIPGYEEE YDYFIKENNF DDIYCITNND IYVLKSWFKS DATA SEQUENCE MDIKKIKYIS DGNSSFTDSM NMLVDKSNFF MGMRPWRFVA IVENNILVKM DATA SEQUENCE FQEKDKQHNI QTDPYDISTV NNVKEFLKNN 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 0.000 176.208 176.300 -0.153 0.000 1.140 1 M CA 0.000 55.205 55.300 -0.159 0.000 0.988 1 M CB 0.000 32.510 32.600 -0.150 0.000 1.302 2 K N -0.089 120.241 120.400 -0.116 0.000 2.349 2 K HA 0.530 4.851 4.320 0.001 0.000 0.243 2 K C -0.623 175.926 176.600 -0.085 0.000 1.058 2 K CA -0.997 55.225 56.287 -0.107 0.000 0.871 2 K CB 1.788 34.233 32.500 -0.091 0.000 1.337 2 K HN 0.686 nan 8.250 nan 0.000 0.469 3 E N 1.404 121.557 120.200 -0.079 0.000 2.608 3 E HA -0.198 4.153 4.350 0.001 0.000 0.259 3 E C -0.477 176.098 176.600 -0.042 0.000 0.951 3 E CA 0.577 56.942 56.400 -0.058 0.000 0.945 3 E CB 0.040 29.708 29.700 -0.053 0.000 0.916 3 E HN 0.569 nan 8.360 nan 0.000 0.477 4 N N 2.198 120.880 118.700 -0.031 0.000 2.936 4 N HA -0.167 4.574 4.740 0.001 0.000 0.236 4 N C -1.203 174.291 175.510 -0.027 0.000 0.930 4 N CA 1.346 54.381 53.050 -0.024 0.000 0.966 4 N CB -0.857 37.618 38.487 -0.020 0.000 1.090 4 N HN 0.558 nan 8.380 nan 0.000 0.592 5 D N 0.886 121.265 120.400 -0.036 0.000 2.264 5 D HA 0.328 4.969 4.640 0.001 0.000 0.249 5 D C 0.848 177.131 176.300 -0.028 0.000 1.070 5 D CA -0.295 53.684 54.000 -0.035 0.000 0.912 5 D CB 1.146 41.916 40.800 -0.051 0.000 1.193 5 D HN 0.062 nan 8.370 nan 0.000 0.427 6 L N 2.347 123.562 121.223 -0.012 0.000 2.380 6 L HA 0.264 4.605 4.340 0.001 0.000 0.273 6 L C 0.961 177.852 176.870 0.034 0.000 1.138 6 L CA -0.629 54.212 54.840 0.001 0.000 0.832 6 L CB 0.557 42.637 42.059 0.035 0.000 1.124 6 L HN 0.273 nan 8.230 nan 0.000 0.454 7 I N 1.122 121.717 120.570 0.041 0.000 2.938 7 I HA 0.253 4.424 4.170 0.001 0.000 0.285 7 I C -2.209 173.998 176.117 0.150 0.000 1.182 7 I CA -1.855 59.470 61.300 0.043 0.000 1.388 7 I CB -0.188 37.842 38.000 0.049 0.000 1.390 7 I HN 0.335 nan 8.210 nan 0.000 0.600 8 P HA 0.050 nan 4.420 nan 0.000 0.269 8 P C -1.086 176.217 177.300 0.005 0.000 1.209 8 P CA 0.062 63.133 63.100 -0.047 0.000 0.776 8 P CB 0.336 31.914 31.700 -0.203 0.000 0.876 9 N N 2.509 121.071 118.700 -0.230 0.000 2.609 9 N HA 0.366 5.106 4.740 0.001 0.000 0.234 9 N C -1.126 174.306 175.510 -0.129 0.000 1.001 9 N CA -0.450 52.338 53.050 -0.436 0.000 0.926 9 N CB -0.033 37.861 38.487 -0.988 0.000 1.130 9 N HN 0.132 nan 8.380 nan 0.000 0.510 10 V N 0.025 119.954 119.914 0.025 0.000 3.160 10 V HA 0.670 4.791 4.120 0.001 0.000 0.310 10 V C -0.442 175.699 176.094 0.079 0.000 1.181 10 V CA -1.104 61.232 62.300 0.059 0.000 1.047 10 V CB 1.777 33.666 31.823 0.110 0.000 1.068 10 V HN 0.165 nan 8.190 nan 0.000 0.441 11 K N 1.783 122.220 120.400 0.062 0.000 2.276 11 K HA 0.676 4.997 4.320 0.001 0.000 0.283 11 K C -0.339 176.294 176.600 0.055 0.000 1.044 11 K CA -0.048 56.270 56.287 0.051 0.000 0.944 11 K CB 1.472 33.994 32.500 0.037 0.000 1.012 11 K HN 1.104 nan 8.250 nan 0.000 0.472 12 V N -0.472 119.463 119.914 0.034 0.000 3.160 12 V HA 0.629 4.749 4.120 0.001 0.000 0.310 12 V C -0.707 175.371 176.094 -0.027 0.000 1.181 12 V CA -1.371 60.932 62.300 0.007 0.000 1.047 12 V CB 2.085 33.899 31.823 -0.015 0.000 1.068 12 V HN 0.739 nan 8.190 nan 0.000 0.441 13 M N 3.046 122.610 119.600 -0.060 0.000 2.364 13 M HA 0.824 5.305 4.480 0.001 0.000 0.334 13 M C -0.792 175.421 176.300 -0.145 0.000 1.107 13 M CA -0.396 54.849 55.300 -0.092 0.000 0.988 13 M CB 1.365 33.896 32.600 -0.116 0.000 1.673 13 M HN 0.887 nan 8.290 nan 0.000 0.441 14 I N -0.372 120.115 120.570 -0.138 0.000 3.206 14 I HA 0.672 4.842 4.170 0.001 0.000 0.313 14 I C -1.269 174.792 176.117 -0.094 0.000 1.103 14 I CA -0.920 60.268 61.300 -0.187 0.000 0.985 14 I CB 2.127 39.987 38.000 -0.234 0.000 1.240 14 I HN 0.539 nan 8.210 nan 0.000 0.464 15 D N 2.386 122.709 120.400 -0.127 0.000 2.460 15 D HA 0.297 4.938 4.640 0.001 0.000 0.232 15 D C 0.851 177.115 176.300 -0.061 0.000 1.079 15 D CA -0.490 53.559 54.000 0.081 0.000 0.864 15 D CB 1.951 42.823 40.800 0.119 0.000 1.048 15 D HN 0.460 nan 8.370 nan 0.000 0.523 16 V N 5.300 125.205 119.914 -0.014 0.000 2.278 16 V HA -0.296 3.825 4.120 0.001 0.000 0.251 16 V C 2.518 178.571 176.094 -0.069 0.000 1.062 16 V CA 1.836 64.103 62.300 -0.055 0.000 1.038 16 V CB -0.398 31.404 31.823 -0.035 0.000 0.646 16 V HN 0.574 nan 8.190 nan 0.000 0.447 17 R N -0.012 120.456 120.500 -0.053 0.000 2.081 17 R HA -0.172 4.169 4.340 0.001 0.000 0.235 17 R C 2.373 178.629 176.300 -0.073 0.000 1.131 17 R CA 1.682 57.752 56.100 -0.050 0.000 0.960 17 R CB -0.633 29.646 30.300 -0.034 0.000 0.856 17 R HN 0.672 nan 8.270 nan 0.000 0.436 18 N N 0.487 119.116 118.700 -0.118 0.000 2.084 18 N HA -0.160 4.580 4.740 0.001 0.000 0.190 18 N C 1.710 177.082 175.510 -0.230 0.000 1.030 18 N CA 1.168 54.086 53.050 -0.222 0.000 0.849 18 N CB 0.104 38.273 38.487 -0.530 0.000 1.012 18 N HN 0.115 nan 8.380 nan 0.000 0.423 19 M N 0.972 120.427 119.600 -0.242 0.000 2.358 19 M HA -0.035 4.445 4.480 0.001 0.000 0.264 19 M C 0.331 176.578 176.300 -0.088 0.000 1.064 19 M CA 0.910 56.096 55.300 -0.190 0.000 1.093 19 M CB -0.790 31.683 32.600 -0.211 0.000 1.401 19 M HN 0.147 nan 8.290 nan 0.000 0.440 20 N N 1.308 119.964 118.700 -0.074 0.000 2.453 20 N HA 0.137 4.878 4.740 0.001 0.000 0.270 20 N C 0.255 175.748 175.510 -0.029 0.000 1.195 20 N CA 0.585 53.612 53.050 -0.038 0.000 0.902 20 N CB -0.756 37.711 38.487 -0.033 0.000 1.186 20 N HN 0.487 nan 8.380 nan 0.000 0.510 31 D N 2.081 122.189 120.400 -0.486 0.000 2.434 31 D HA 0.365 5.006 4.640 0.001 0.000 0.275 31 D C -0.971 175.256 176.300 -0.123 0.000 1.172 31 D CA -0.051 53.800 54.000 -0.249 0.000 0.916 31 D CB -0.033 40.694 40.800 -0.123 0.000 1.041 31 D HN 0.268 nan 8.370 nan 0.000 0.501 32 F N 1.155 121.066 119.950 -0.065 0.000 2.399 32 F HA 0.516 5.044 4.527 0.001 0.000 0.334 32 F C 1.009 176.773 175.800 -0.061 0.000 1.097 32 F CA -0.705 57.242 58.000 -0.090 0.000 1.076 32 F CB 2.167 41.082 39.000 -0.142 0.000 1.162 32 F HN 0.010 nan 8.300 nan 0.000 0.495 33 T N 1.399 116.035 114.554 0.136 0.000 2.932 33 T HA 0.241 4.591 4.350 0.001 0.000 0.318 33 T C -0.946 173.766 174.700 0.019 0.000 1.265 33 T CA -0.546 61.590 62.100 0.060 0.000 1.036 33 T CB 1.678 70.565 68.868 0.031 0.000 1.209 33 T HN 0.625 nan 8.240 nan 0.000 0.484 34 S N 3.061 118.773 115.700 0.020 0.000 2.603 34 S HA 0.786 5.257 4.470 0.001 0.000 0.268 34 S C -0.306 174.297 174.600 0.006 0.000 1.317 34 S CA -0.519 57.687 58.200 0.010 0.000 1.012 34 S CB 0.054 63.267 63.200 0.021 0.000 0.926 34 S HN 0.714 nan 8.310 nan 0.000 0.539 35 I N 1.856 122.430 120.570 0.007 0.000 2.771 35 I HA 0.262 4.433 4.170 0.001 0.000 0.291 35 I C -1.670 174.471 176.117 0.041 0.000 1.527 35 I CA -0.750 60.560 61.300 0.017 0.000 1.024 35 I CB 1.898 39.896 38.000 -0.002 0.000 1.388 35 I HN 0.541 nan 8.210 nan 0.000 0.447 36 D N 4.437 124.872 120.400 0.059 0.000 2.389 36 D HA 0.152 4.793 4.640 0.001 0.000 0.247 36 D C 1.316 177.703 176.300 0.145 0.000 1.128 36 D CA 0.287 54.334 54.000 0.079 0.000 0.884 36 D CB 1.790 42.632 40.800 0.070 0.000 1.194 36 D HN 0.680 nan 8.370 nan 0.000 0.441 37 T N -0.863 113.799 114.554 0.180 0.000 2.788 37 T HA -0.202 4.149 4.350 0.001 0.000 0.268 37 T C 1.508 176.495 174.700 0.477 0.000 1.044 37 T CA 1.169 63.468 62.100 0.331 0.000 1.139 37 T CB -0.404 68.632 68.868 0.279 0.000 0.867 37 T HN 0.515 nan 8.240 nan 0.000 0.454 38 H N 0.544 119.730 119.070 0.194 0.000 2.491 38 H HA 0.052 4.608 4.556 0.001 0.000 0.290 38 H C 2.500 177.933 175.328 0.176 0.000 1.050 38 H CA 1.179 57.331 56.048 0.173 0.000 1.309 38 H CB 0.170 29.996 29.762 0.108 0.000 1.392 38 H HN 0.556 nan 8.280 nan 0.000 0.554 39 E N 0.741 121.103 120.200 0.271 0.000 2.086 39 E HA -0.116 4.234 4.350 0.001 0.000 0.190 39 E C 2.088 178.784 176.600 0.159 0.000 0.975 39 E CA 0.144 56.647 56.400 0.171 0.000 0.813 39 E CB 0.163 29.933 29.700 0.116 0.000 0.768 39 E HN 0.208 nan 8.360 nan 0.000 0.457 40 L N 0.068 121.402 121.223 0.186 0.000 2.083 40 L HA -0.092 4.248 4.340 0.001 0.000 0.209 40 L C 1.438 178.356 176.870 0.080 0.000 1.083 40 L CA 1.677 56.572 54.840 0.090 0.000 0.752 40 L CB -0.258 41.821 42.059 0.034 0.000 0.899 40 L HN 0.139 nan 8.230 nan 0.000 0.433 41 F N -1.097 118.945 119.950 0.152 0.000 2.727 41 F HA 0.187 4.715 4.527 0.002 0.000 0.302 41 F C 1.169 177.013 175.800 0.073 0.000 1.097 41 F CA -0.515 57.569 58.000 0.139 0.000 1.330 41 F CB -0.708 38.376 39.000 0.141 0.000 1.084 41 F HN 0.099 nan 8.300 nan 0.000 0.578 42 N N 1.924 120.753 118.700 0.215 0.000 2.412 42 N HA -0.156 4.585 4.740 0.001 0.000 0.258 42 N C 0.111 175.666 175.510 0.077 0.000 1.236 42 N CA 0.534 53.655 53.050 0.118 0.000 0.882 42 N CB 0.154 38.701 38.487 0.099 0.000 1.066 42 N HN 0.237 nan 8.380 nan 0.000 0.465 43 N N 1.327 120.058 118.700 0.050 0.000 2.721 43 N HA -0.199 4.542 4.740 0.001 0.000 0.249 43 N C -1.177 174.345 175.510 0.020 0.000 1.072 43 N CA 1.141 54.208 53.050 0.027 0.000 0.710 43 N CB -0.635 37.865 38.487 0.021 0.000 0.993 43 N HN 0.692 nan 8.380 nan 0.000 0.547 44 K N 0.156 120.575 120.400 0.032 0.000 2.477 44 K HA 0.374 4.695 4.320 0.001 0.000 0.255 44 K C -0.173 176.430 176.600 0.003 0.000 0.952 44 K CA -0.684 55.606 56.287 0.004 0.000 0.826 44 K CB 2.422 34.914 32.500 -0.012 0.000 1.331 44 K HN -0.046 nan 8.250 nan 0.000 0.437 45 K N 3.501 123.872 120.400 -0.049 0.000 2.334 45 K HA 0.315 4.635 4.320 0.001 0.000 0.265 45 K C -0.896 175.710 176.600 0.010 0.000 1.039 45 K CA -0.476 55.757 56.287 -0.090 0.000 0.920 45 K CB 0.504 32.831 32.500 -0.287 0.000 1.160 45 K HN 0.403 nan 8.250 nan 0.000 0.451 46 I N 4.629 125.275 120.570 0.127 0.000 2.530 46 I HA 0.278 4.449 4.170 0.001 0.000 0.297 46 I C -0.557 175.759 176.117 0.333 0.000 1.011 46 I CA -1.185 60.190 61.300 0.124 0.000 1.107 46 I CB 1.499 39.451 38.000 -0.079 0.000 1.285 46 I HN 0.569 nan 8.210 nan 0.000 0.436 47 L N 6.825 128.135 121.223 0.144 0.000 2.264 47 L HA 0.430 4.771 4.340 0.001 0.000 0.287 47 L C -0.822 176.016 176.870 -0.053 0.000 1.039 47 L CA -0.346 54.464 54.840 -0.049 0.000 0.829 47 L CB 0.881 42.567 42.059 -0.622 0.000 1.211 47 L HN 0.455 nan 8.230 nan 0.000 0.427 48 L N 6.647 127.941 121.223 0.120 0.000 2.264 48 L HA 0.554 4.895 4.340 0.001 0.000 0.289 48 L C -0.711 176.184 176.870 0.042 0.000 1.044 48 L CA 0.117 55.064 54.840 0.177 0.000 0.807 48 L CB 0.853 43.152 42.059 0.400 0.000 1.192 48 L HN 0.506 nan 8.230 nan 0.000 0.425 49 I N 4.282 124.803 120.570 -0.081 0.000 2.330 49 I HA 0.287 4.458 4.170 0.001 0.000 0.289 49 I C 0.033 176.010 176.117 -0.234 0.000 1.001 49 I CA -0.302 60.868 61.300 -0.216 0.000 1.193 49 I CB 1.550 39.379 38.000 -0.284 0.000 1.345 49 I HN 0.618 nan 8.210 nan 0.000 0.461 50 S N 7.917 123.306 115.700 -0.518 0.000 2.429 50 S HA 0.705 5.176 4.470 0.001 0.000 0.302 50 S C -0.676 173.718 174.600 -0.344 0.000 1.115 50 S CA -0.507 57.340 58.200 -0.588 0.000 1.095 50 S CB 0.393 62.686 63.200 -1.511 0.000 0.987 50 S HN 0.458 nan 8.310 nan 0.000 0.474 51 L N 5.913 127.046 121.223 -0.150 0.000 2.370 51 L HA 0.463 4.804 4.340 0.001 0.000 0.266 51 L C -1.843 174.990 176.870 -0.061 0.000 1.002 51 L CA -2.485 52.302 54.840 -0.088 0.000 0.818 51 L CB 2.116 44.181 42.059 0.009 0.000 1.325 51 L HN 0.396 nan 8.230 nan 0.000 0.418 52 P HA -0.039 nan 4.420 nan 0.000 0.217 52 P C 0.156 177.418 177.300 -0.064 0.000 1.150 52 P CA 0.629 63.706 63.100 -0.040 0.000 0.832 52 P CB 0.314 31.983 31.700 -0.052 0.000 0.787 53 G N -2.102 106.611 108.800 -0.144 0.000 2.503 53 G HA2 0.495 4.456 3.960 0.001 0.000 0.305 53 G HA3 0.495 4.456 3.960 0.001 0.000 0.305 53 G C -1.307 173.264 174.900 -0.549 0.000 1.575 53 G CA -0.158 44.800 45.100 -0.236 0.000 0.890 53 G HN 0.156 nan 8.290 nan 0.000 0.612 54 A N 0.819 123.186 122.820 -0.754 0.000 2.483 54 A HA 0.628 4.949 4.320 0.001 0.000 0.238 54 A C 0.910 177.821 177.584 -1.122 0.000 1.070 54 A CA 1.005 52.032 52.037 -1.682 0.000 0.770 54 A CB -0.445 17.992 19.000 -0.939 0.000 1.008 54 A HN 1.804 nan 8.150 nan 0.000 0.497 55 F N -1.149 117.802 119.950 -1.665 0.000 2.825 55 F HA -0.261 4.267 4.527 0.001 0.000 0.358 55 F C 1.368 177.003 175.800 -0.274 0.000 0.639 55 F CA 1.301 58.959 58.000 -0.571 0.000 1.153 55 F CB -2.333 36.467 39.000 -0.335 0.000 1.610 55 F HN 0.860 nan 8.300 nan 0.000 0.305 56 T N -2.364 112.069 114.554 -0.202 0.000 2.904 56 T HA 0.407 4.758 4.350 0.001 0.000 0.290 56 T C -1.209 173.469 174.700 -0.037 0.000 1.018 56 T CA -1.322 60.715 62.100 -0.104 0.000 1.075 56 T CB 1.896 70.675 68.868 -0.149 0.000 0.986 56 T HN -0.239 nan 8.240 nan 0.000 0.523 57 P HA -0.099 nan 4.420 nan 0.000 0.213 57 P C 0.922 178.196 177.300 -0.044 0.000 1.176 57 P CA 1.113 64.197 63.100 -0.027 0.000 0.919 57 P CB -0.419 31.252 31.700 -0.048 0.000 0.791 61 T N -0.418 114.118 114.554 -0.031 0.000 3.001 61 T HA 0.426 4.777 4.350 0.001 0.000 0.251 61 T C 1.036 175.698 174.700 -0.063 0.000 1.040 61 T CA 0.175 62.246 62.100 -0.049 0.000 0.985 61 T CB 0.364 69.215 68.868 -0.027 0.000 1.011 61 T HN 0.200 nan 8.240 nan 0.000 0.509 62 K N -0.317 120.024 120.400 -0.098 0.000 2.537 62 K HA 0.432 4.753 4.320 0.001 0.000 0.216 62 K C 1.933 178.469 176.600 -0.108 0.000 1.349 62 K CA 0.009 56.242 56.287 -0.090 0.000 0.841 62 K CB -0.127 32.306 32.500 -0.112 0.000 1.659 62 K HN 0.032 nan 8.250 nan 0.000 0.435 63 M N 1.613 121.046 119.600 -0.278 0.000 2.399 63 M HA -0.227 4.254 4.480 0.001 0.000 0.263 63 M C 1.941 178.276 176.300 0.057 0.000 1.067 63 M CA 1.877 57.089 55.300 -0.147 0.000 1.084 63 M CB -0.108 32.342 32.600 -0.251 0.000 1.252 63 M HN 0.094 nan 8.290 nan 0.000 0.454 64 I N -0.038 120.495 120.570 -0.062 0.000 2.179 64 I HA -0.168 4.002 4.170 0.001 0.000 0.242 64 I C -0.524 175.510 176.117 -0.137 0.000 1.088 64 I CA 1.694 62.907 61.300 -0.146 0.000 1.357 64 I CB -2.921 34.795 38.000 -0.473 0.000 1.051 64 I HN 0.243 nan 8.210 nan 0.000 0.409 65 P HA -0.098 nan 4.420 nan 0.000 0.216 65 P C 1.747 179.008 177.300 -0.066 0.000 1.150 65 P CA 1.631 64.651 63.100 -0.134 0.000 0.837 65 P CB -0.191 31.433 31.700 -0.126 0.000 0.786 66 G N -1.606 107.169 108.800 -0.042 0.000 2.421 66 G HA2 -0.263 3.698 3.960 0.001 0.000 0.216 66 G HA3 -0.263 3.698 3.960 0.001 0.000 0.216 66 G C 1.247 176.079 174.900 -0.113 0.000 1.171 66 G CA 0.562 45.617 45.100 -0.075 0.000 0.775 66 G HN 0.242 nan 8.290 nan 0.000 0.543 67 Y N 0.431 120.731 120.300 -0.001 0.000 2.314 67 Y HA 0.040 4.591 4.550 0.001 0.000 0.293 67 Y C 2.754 178.687 175.900 0.055 0.000 1.129 67 Y CA 1.285 59.389 58.100 0.006 0.000 1.201 67 Y CB 0.077 38.489 38.460 -0.080 0.000 0.999 67 Y HN 0.280 nan 8.280 nan 0.000 0.541 68 E N 0.909 121.186 120.200 0.129 0.000 2.077 68 E HA -0.252 4.099 4.350 0.001 0.000 0.193 68 E C 1.963 178.625 176.600 0.103 0.000 0.989 68 E CA 1.591 58.036 56.400 0.075 0.000 0.800 68 E CB -0.102 29.560 29.700 -0.065 0.000 0.746 68 E HN 0.319 nan 8.360 nan 0.000 0.452 69 E N 0.316 120.550 120.200 0.055 0.000 2.153 69 E HA -0.151 4.200 4.350 0.001 0.000 0.194 69 E C 0.925 177.587 176.600 0.104 0.000 0.988 69 E CA 1.178 57.607 56.400 0.049 0.000 0.811 69 E CB -0.004 29.694 29.700 -0.002 0.000 0.746 69 E HN 0.207 nan 8.360 nan 0.000 0.466 70 E N -0.812 119.482 120.200 0.156 0.000 2.451 70 E HA -0.025 4.326 4.350 0.001 0.000 0.194 70 E C 0.679 177.540 176.600 0.435 0.000 1.027 70 E CA -0.245 56.294 56.400 0.232 0.000 0.914 70 E CB -0.246 29.573 29.700 0.199 0.000 1.054 70 E HN 0.379 nan 8.360 nan 0.000 0.461 71 Y N 2.494 122.939 120.300 0.242 0.000 2.102 71 Y HA -0.304 4.247 4.550 0.001 0.000 0.280 71 Y C 1.476 177.529 175.900 0.255 0.000 1.178 71 Y CA 2.231 60.474 58.100 0.238 0.000 1.146 71 Y CB 0.168 38.702 38.460 0.123 0.000 0.968 71 Y HN 0.005 nan 8.280 nan 0.000 0.504 72 D N -1.259 119.309 120.400 0.281 0.000 2.144 72 D HA -0.237 4.404 4.640 0.001 0.000 0.199 72 D C 1.933 178.285 176.300 0.086 0.000 0.984 72 D CA 1.601 55.691 54.000 0.151 0.000 0.834 72 D CB -0.896 39.998 40.800 0.158 0.000 0.955 72 D HN 0.548 nan 8.370 nan 0.000 0.465 73 Y N 0.285 120.575 120.300 -0.017 0.000 2.193 73 Y HA -0.280 4.271 4.550 0.002 0.000 0.285 73 Y C 1.769 177.520 175.900 -0.248 0.000 1.166 73 Y CA 1.543 59.539 58.100 -0.172 0.000 1.181 73 Y CB -0.445 37.827 38.460 -0.312 0.000 0.976 73 Y HN -0.091 nan 8.280 nan 0.000 0.520 74 F N -1.117 118.757 119.950 -0.126 0.000 2.147 74 F HA -0.062 4.466 4.527 0.001 0.000 0.291 74 F C 2.051 177.812 175.800 -0.066 0.000 1.093 74 F CA 0.876 58.743 58.000 -0.222 0.000 1.263 74 F CB -0.687 38.046 39.000 -0.445 0.000 1.036 74 F HN -0.030 nan 8.300 nan 0.000 0.481 75 I N 0.441 121.000 120.570 -0.019 0.000 2.163 75 I HA -0.226 3.945 4.170 0.001 0.000 0.240 75 I C 2.108 178.218 176.117 -0.011 0.000 1.081 75 I CA 1.676 62.945 61.300 -0.052 0.000 1.353 75 I CB -0.665 37.186 38.000 -0.248 0.000 1.054 75 I HN -0.009 nan 8.210 nan 0.000 0.407 76 K N 0.010 120.394 120.400 -0.026 0.000 2.029 76 K HA -0.020 4.301 4.320 0.001 0.000 0.205 76 K C 2.046 178.613 176.600 -0.056 0.000 1.042 76 K CA 1.101 57.377 56.287 -0.020 0.000 0.949 76 K CB -0.212 32.291 32.500 0.005 0.000 0.740 76 K HN 0.256 nan 8.250 nan 0.000 0.442 77 E N 0.680 120.814 120.200 -0.110 0.000 2.208 77 E HA -0.059 4.291 4.350 0.001 0.000 0.193 77 E C 0.963 177.432 176.600 -0.219 0.000 0.988 77 E CA 0.674 56.970 56.400 -0.173 0.000 0.828 77 E CB 0.117 29.677 29.700 -0.234 0.000 0.763 77 E HN 0.243 nan 8.360 nan 0.000 0.478 78 N N 0.463 119.035 118.700 -0.213 0.000 2.200 78 N HA 0.061 4.801 4.740 0.001 0.000 0.224 78 N C -0.530 174.974 175.510 -0.010 0.000 1.179 78 N CA 0.010 52.996 53.050 -0.106 0.000 0.877 78 N CB 0.767 39.194 38.487 -0.100 0.000 1.072 78 N HN 0.074 nan 8.380 nan 0.000 0.519 79 N N 0.388 119.076 118.700 -0.020 0.000 2.741 79 N HA -0.197 4.544 4.740 0.001 0.000 0.251 79 N C -0.614 174.854 175.510 -0.070 0.000 1.112 79 N CA 0.747 53.766 53.050 -0.052 0.000 0.750 79 N CB -1.689 36.736 38.487 -0.102 0.000 1.119 79 N HN 0.220 nan 8.380 nan 0.000 0.561 80 F N 1.452 121.370 119.950 -0.052 0.000 2.459 80 F HA 0.092 4.620 4.527 0.001 0.000 0.346 80 F C 2.059 177.803 175.800 -0.094 0.000 1.128 80 F CA -0.051 57.918 58.000 -0.051 0.000 1.268 80 F CB 0.533 39.518 39.000 -0.025 0.000 1.161 80 F HN -0.116 nan 8.300 nan 0.000 0.583 81 D N 0.269 120.697 120.400 0.047 0.000 2.249 81 D HA -0.039 4.602 4.640 0.001 0.000 0.205 81 D C 0.192 176.475 176.300 -0.029 0.000 0.962 81 D CA 1.331 55.325 54.000 -0.009 0.000 0.860 81 D CB 0.290 41.065 40.800 -0.043 0.000 0.955 81 D HN 0.436 nan 8.370 nan 0.000 0.505 82 D N -1.293 119.059 120.400 -0.080 0.000 2.808 82 D HA 0.263 4.904 4.640 0.001 0.000 0.294 82 D C -1.569 174.591 176.300 -0.234 0.000 1.278 82 D CA -0.532 53.389 54.000 -0.131 0.000 0.756 82 D CB 1.218 41.923 40.800 -0.157 0.000 1.271 82 D HN -0.224 nan 8.370 nan 0.000 0.425 83 I N 2.195 122.717 120.570 -0.079 0.000 2.418 83 I HA 0.308 4.479 4.170 0.001 0.000 0.287 83 I C -0.945 175.234 176.117 0.103 0.000 1.008 83 I CA -0.706 60.538 61.300 -0.094 0.000 1.104 83 I CB 1.181 39.170 38.000 -0.018 0.000 1.264 83 I HN 0.162 nan 8.210 nan 0.000 0.438 84 Y N 4.572 124.845 120.300 -0.045 0.000 2.377 84 Y HA 0.395 4.945 4.550 0.001 0.000 0.339 84 Y C 0.120 176.000 175.900 -0.034 0.000 1.011 84 Y CA -1.873 56.188 58.100 -0.065 0.000 1.093 84 Y CB 1.756 40.133 38.460 -0.139 0.000 1.201 84 Y HN 0.496 nan 8.280 nan 0.000 0.455 85 C N 6.335 125.730 119.300 0.158 0.000 2.303 85 C HA 0.803 5.264 4.460 0.001 0.000 0.326 85 C C -0.243 174.794 174.990 0.078 0.000 1.285 85 C CA -0.737 58.358 59.018 0.129 0.000 1.675 85 C CB -1.114 26.801 27.740 0.291 0.000 2.289 85 C HN 0.847 nan 8.230 nan 0.000 0.512 86 I N 6.505 127.102 120.570 0.045 0.000 2.545 86 I HA 0.718 4.889 4.170 0.001 0.000 0.292 86 I C 0.048 176.185 176.117 0.033 0.000 1.040 86 I CA 0.354 61.665 61.300 0.019 0.000 1.068 86 I CB 2.262 40.251 38.000 -0.019 0.000 1.251 86 I HN 0.956 nan 8.210 nan 0.000 0.424 87 T N 2.012 116.593 114.554 0.045 0.000 2.787 87 T HA 0.335 4.685 4.350 0.001 0.000 0.297 87 T C -0.197 174.530 174.700 0.045 0.000 1.221 87 T CA -0.791 61.335 62.100 0.043 0.000 1.006 87 T CB 1.377 70.263 68.868 0.029 0.000 1.328 87 T HN 0.613 nan 8.240 nan 0.000 0.509 88 N N 0.193 118.921 118.700 0.047 0.000 2.295 88 N HA 0.155 4.896 4.740 0.001 0.000 0.221 88 N C -0.423 175.103 175.510 0.027 0.000 1.129 88 N CA -0.500 52.580 53.050 0.050 0.000 0.836 88 N CB -0.876 37.654 38.487 0.072 0.000 1.040 88 N HN 0.572 nan 8.380 nan 0.000 0.494 89 N N 0.460 119.164 118.700 0.008 0.000 2.424 89 N HA 0.108 4.849 4.740 0.001 0.000 0.257 89 N C -0.599 174.912 175.510 0.001 0.000 1.250 89 N CA -0.432 52.619 53.050 0.002 0.000 0.946 89 N CB 0.584 39.060 38.487 -0.017 0.000 1.175 89 N HN 0.386 nan 8.380 nan 0.000 0.477 90 D N -0.413 119.997 120.400 0.017 0.000 2.358 90 D HA 0.077 4.718 4.640 0.001 0.000 0.244 90 D C 0.826 177.086 176.300 -0.066 0.000 1.163 90 D CA -0.564 53.444 54.000 0.014 0.000 0.945 90 D CB 0.713 41.577 40.800 0.107 0.000 1.152 90 D HN 0.339 nan 8.370 nan 0.000 0.451 91 I N 0.133 120.568 120.570 -0.225 0.000 2.454 91 I HA -0.217 3.954 4.170 0.001 0.000 0.254 91 I C 1.147 176.944 176.117 -0.534 0.000 1.156 91 I CA 1.337 62.332 61.300 -0.508 0.000 1.433 91 I CB -0.340 37.076 38.000 -0.973 0.000 1.082 91 I HN 0.485 nan 8.210 nan 0.000 0.432 92 Y N -1.010 119.158 120.300 -0.219 0.000 2.200 92 Y HA -0.161 4.390 4.550 0.002 0.000 0.290 92 Y C 2.531 178.436 175.900 0.009 0.000 1.137 92 Y CA 1.575 59.654 58.100 -0.035 0.000 1.163 92 Y CB -0.940 37.549 38.460 0.048 0.000 0.988 92 Y HN -0.058 nan 8.280 nan 0.000 0.518 93 V N 0.128 120.146 119.914 0.172 0.000 2.427 93 V HA -0.272 3.848 4.120 0.001 0.000 0.248 93 V C 2.239 178.429 176.094 0.159 0.000 1.051 93 V CA 1.543 63.961 62.300 0.197 0.000 1.048 93 V CB -0.707 31.207 31.823 0.152 0.000 0.666 93 V HN 0.395 nan 8.190 nan 0.000 0.456 94 L N -0.141 121.065 121.223 -0.028 0.000 2.017 94 L HA -0.210 4.131 4.340 0.001 0.000 0.208 94 L C 2.603 179.180 176.870 -0.487 0.000 1.073 94 L CA 2.028 56.763 54.840 -0.175 0.000 0.745 94 L CB -0.623 41.230 42.059 -0.343 0.000 0.894 94 L HN 0.315 nan 8.230 nan 0.000 0.432 95 K N -0.039 120.017 120.400 -0.573 0.000 2.032 95 K HA -0.173 4.148 4.320 0.001 0.000 0.209 95 K C 2.184 178.739 176.600 -0.075 0.000 1.048 95 K CA 1.864 57.867 56.287 -0.474 0.000 0.927 95 K CB 0.016 32.492 32.500 -0.040 0.000 0.712 95 K HN 0.147 nan 8.250 nan 0.000 0.441 96 S N 0.198 115.954 115.700 0.093 0.000 2.383 96 S HA -0.152 4.319 4.470 0.001 0.000 0.227 96 S C 1.267 176.032 174.600 0.276 0.000 1.026 96 S CA 1.167 59.504 58.200 0.229 0.000 0.981 96 S CB -0.394 62.999 63.200 0.323 0.000 0.818 96 S HN 0.531 nan 8.310 nan 0.000 0.472 97 W N 1.745 123.007 121.300 -0.064 0.000 2.379 97 W HA -0.016 4.645 4.660 0.001 0.000 0.307 97 W C 1.479 177.853 176.519 -0.242 0.000 1.200 97 W CA 0.594 57.624 57.345 -0.525 0.000 1.297 97 W CB -0.838 28.175 29.460 -0.745 0.000 1.140 97 W HN 0.223 nan 8.180 nan 0.000 0.507 98 F N 1.168 120.880 119.950 -0.396 0.000 2.216 98 F HA -0.124 4.404 4.527 0.002 0.000 0.300 98 F C 2.553 178.202 175.800 -0.252 0.000 1.085 98 F CA 2.104 59.840 58.000 -0.440 0.000 1.326 98 F CB -0.957 37.873 39.000 -0.284 0.000 1.027 98 F HN -0.097 nan 8.300 nan 0.000 0.497 99 K N 0.231 120.649 120.400 0.030 0.000 2.057 99 K HA -0.155 4.165 4.320 0.001 0.000 0.206 99 K C 2.351 178.942 176.600 -0.015 0.000 1.050 99 K CA 1.539 57.845 56.287 0.031 0.000 0.935 99 K CB -0.240 32.308 32.500 0.080 0.000 0.715 99 K HN 0.290 nan 8.250 nan 0.000 0.439 100 S N 0.290 115.988 115.700 -0.004 0.000 2.419 100 S HA -0.121 4.349 4.470 0.001 0.000 0.233 100 S C 1.795 176.339 174.600 -0.093 0.000 1.016 100 S CA 1.042 59.253 58.200 0.020 0.000 0.974 100 S CB -0.187 63.116 63.200 0.171 0.000 0.786 100 S HN 0.339 nan 8.310 nan 0.000 0.492 101 M N 0.637 120.080 119.600 -0.262 0.000 2.502 101 M HA 0.201 4.681 4.480 0.001 0.000 0.243 101 M C 0.364 176.510 176.300 -0.256 0.000 1.130 101 M CA 0.514 55.614 55.300 -0.334 0.000 1.055 101 M CB -0.259 31.955 32.600 -0.643 0.000 1.457 101 M HN 0.250 nan 8.290 nan 0.000 0.488 102 D N 1.334 121.624 120.400 -0.183 0.000 2.746 102 D HA -0.146 4.495 4.640 0.001 0.000 0.236 102 D C -0.785 175.428 176.300 -0.145 0.000 1.129 102 D CA 0.278 54.207 54.000 -0.119 0.000 0.691 102 D CB -0.478 40.269 40.800 -0.088 0.000 1.077 102 D HN 0.119 nan 8.370 nan 0.000 0.432 103 I N 0.434 120.884 120.570 -0.200 0.000 2.581 103 I HA 0.170 4.341 4.170 0.001 0.000 0.288 103 I C 1.760 177.855 176.117 -0.036 0.000 1.047 103 I CA 0.397 61.583 61.300 -0.191 0.000 1.374 103 I CB 1.295 39.059 38.000 -0.394 0.000 1.423 103 I HN 0.308 nan 8.210 nan 0.000 0.549 104 K N 3.080 123.441 120.400 -0.066 0.000 2.562 104 K HA 0.268 4.589 4.320 0.001 0.000 0.218 104 K C 0.771 177.293 176.600 -0.130 0.000 1.374 104 K CA -0.317 55.936 56.287 -0.056 0.000 0.996 104 K CB 0.593 33.053 32.500 -0.067 0.000 1.127 104 K HN 0.368 nan 8.250 nan 0.000 0.603 105 K N 0.925 121.176 120.400 -0.249 0.000 2.286 105 K HA 0.323 4.644 4.320 0.001 0.000 0.203 105 K C 0.486 176.868 176.600 -0.363 0.000 1.078 105 K CA -0.088 55.862 56.287 -0.562 0.000 0.957 105 K CB 0.436 32.183 32.500 -1.255 0.000 1.018 105 K HN -0.046 nan 8.250 nan 0.000 0.484 106 I N 3.161 123.661 120.570 -0.116 0.000 2.648 106 I HA -0.054 4.117 4.170 0.001 0.000 0.284 106 I C 0.157 176.406 176.117 0.220 0.000 1.153 106 I CA 0.070 61.476 61.300 0.176 0.000 1.426 106 I CB 0.405 38.555 38.000 0.250 0.000 1.381 106 I HN 0.022 nan 8.210 nan 0.000 0.571 107 K N 6.302 126.784 120.400 0.137 0.000 2.098 107 K HA 0.393 4.714 4.320 0.001 0.000 0.258 107 K C -0.853 175.567 176.600 -0.299 0.000 0.973 107 K CA -0.596 55.584 56.287 -0.179 0.000 0.898 107 K CB 1.471 33.860 32.500 -0.185 0.000 1.057 107 K HN 0.418 nan 8.250 nan 0.000 0.447 108 Y N -0.928 119.055 120.300 -0.527 0.000 2.377 108 Y HA 0.696 5.247 4.550 0.002 0.000 0.339 108 Y C -0.207 175.443 175.900 -0.417 0.000 1.011 108 Y CA -1.257 56.488 58.100 -0.591 0.000 1.093 108 Y CB 0.788 38.613 38.460 -1.058 0.000 1.201 108 Y HN 0.319 nan 8.280 nan 0.000 0.455 109 I N 2.833 123.317 120.570 -0.143 0.000 2.436 109 I HA 0.294 4.465 4.170 0.001 0.000 0.289 109 I C -0.388 175.681 176.117 -0.080 0.000 1.010 109 I CA -0.916 60.284 61.300 -0.167 0.000 1.098 109 I CB 2.176 40.058 38.000 -0.196 0.000 1.266 109 I HN 0.760 nan 8.210 nan 0.000 0.434 110 S N 3.788 119.434 115.700 -0.090 0.000 2.404 110 S HA 0.145 4.616 4.470 0.001 0.000 0.309 110 S C -0.063 174.515 174.600 -0.036 0.000 1.076 110 S CA -0.507 57.653 58.200 -0.066 0.000 1.095 110 S CB 0.210 63.342 63.200 -0.114 0.000 0.972 110 S HN 0.594 nan 8.310 nan 0.000 0.484 111 D N 3.981 124.384 120.400 0.005 0.000 3.134 111 D HA 0.294 4.935 4.640 0.001 0.000 0.248 111 D C 1.541 177.874 176.300 0.056 0.000 1.273 111 D CA 0.008 54.040 54.000 0.054 0.000 0.904 111 D CB -0.389 40.483 40.800 0.119 0.000 1.089 111 D HN 0.718 nan 8.370 nan 0.000 0.478 112 G N 1.055 109.871 108.800 0.026 0.000 2.507 112 G HA2 -0.309 3.652 3.960 0.001 0.000 0.221 112 G HA3 -0.309 3.652 3.960 0.001 0.000 0.221 112 G C 1.404 176.330 174.900 0.043 0.000 1.119 112 G CA 0.418 45.535 45.100 0.029 0.000 0.751 112 G HN 0.354 nan 8.290 nan 0.000 0.574 113 N N -0.054 118.677 118.700 0.051 0.000 2.280 113 N HA 0.106 4.847 4.740 0.001 0.000 0.192 113 N C 1.055 176.604 175.510 0.065 0.000 1.109 113 N CA 0.693 53.775 53.050 0.053 0.000 0.855 113 N CB 0.552 39.068 38.487 0.049 0.000 0.974 113 N HN 0.152 nan 8.380 nan 0.000 0.482 114 S N -0.934 114.816 115.700 0.084 0.000 3.270 114 S HA -0.193 4.278 4.470 0.001 0.000 0.293 114 S C 1.502 176.171 174.600 0.115 0.000 1.278 114 S CA 0.906 59.170 58.200 0.106 0.000 1.038 114 S CB -1.653 61.599 63.200 0.085 0.000 1.218 114 S HN 0.415 nan 8.310 nan 0.000 0.659 115 S N 0.530 116.299 115.700 0.115 0.000 2.353 115 S HA -0.099 4.372 4.470 0.001 0.000 0.222 115 S C 1.290 175.971 174.600 0.135 0.000 1.035 115 S CA 1.643 59.906 58.200 0.105 0.000 1.025 115 S CB -0.364 62.895 63.200 0.099 0.000 0.902 115 S HN 0.647 nan 8.310 nan 0.000 0.440 116 F N 2.432 122.412 119.950 0.051 0.000 2.084 116 F HA -0.154 4.374 4.527 0.002 0.000 0.296 116 F C 2.543 178.396 175.800 0.088 0.000 1.111 116 F CA 1.702 59.739 58.000 0.062 0.000 1.224 116 F CB -0.933 38.115 39.000 0.081 0.000 0.991 116 F HN 0.099 nan 8.300 nan 0.000 0.471 117 T N -0.446 114.280 114.554 0.286 0.000 2.720 117 T HA -0.247 4.103 4.350 0.001 0.000 0.268 117 T C 1.457 176.199 174.700 0.070 0.000 1.037 117 T CA 1.810 64.037 62.100 0.212 0.000 1.144 117 T CB -0.514 68.509 68.868 0.257 0.000 0.864 117 T HN 0.333 nan 8.240 nan 0.000 0.444 118 D N 0.621 121.054 120.400 0.056 0.000 2.144 118 D HA -0.029 4.612 4.640 0.001 0.000 0.200 118 D C 2.232 178.508 176.300 -0.040 0.000 0.978 118 D CA 0.828 54.842 54.000 0.023 0.000 0.833 118 D CB -0.200 40.621 40.800 0.036 0.000 0.961 118 D HN 0.206 nan 8.370 nan 0.000 0.470 119 S N -0.672 114.973 115.700 -0.093 0.000 2.423 119 S HA -0.028 4.443 4.470 0.001 0.000 0.231 119 S C 1.649 176.127 174.600 -0.205 0.000 1.014 119 S CA 0.522 58.636 58.200 -0.143 0.000 0.965 119 S CB -0.059 63.042 63.200 -0.166 0.000 0.785 119 S HN 0.348 nan 8.310 nan 0.000 0.495 120 M N 1.190 120.630 119.600 -0.267 0.000 2.618 120 M HA 0.173 4.654 4.480 0.001 0.000 0.240 120 M C 0.070 176.278 176.300 -0.153 0.000 1.123 120 M CA 0.398 55.537 55.300 -0.268 0.000 1.060 120 M CB -0.840 31.576 32.600 -0.307 0.000 1.535 120 M HN 0.195 nan 8.290 nan 0.000 0.507 121 N N 0.373 119.014 118.700 -0.098 0.000 2.747 121 N HA -0.157 4.584 4.740 0.001 0.000 0.249 121 N C 0.117 175.599 175.510 -0.047 0.000 1.107 121 N CA 0.687 53.695 53.050 -0.071 0.000 0.707 121 N CB -0.823 37.605 38.487 -0.099 0.000 1.054 121 N HN 0.340 nan 8.380 nan 0.000 0.555 122 M N -0.485 119.137 119.600 0.036 0.000 2.412 122 M HA 0.236 4.717 4.480 0.001 0.000 0.315 122 M C 0.183 176.615 176.300 0.221 0.000 1.092 122 M CA -0.362 55.038 55.300 0.167 0.000 0.974 122 M CB 0.025 32.850 32.600 0.376 0.000 1.437 122 M HN 0.099 nan 8.290 nan 0.000 0.524 123 L N 2.494 123.803 121.223 0.143 0.000 2.260 123 L HA 0.437 4.778 4.340 0.001 0.000 0.289 123 L C -0.319 176.657 176.870 0.176 0.000 1.057 123 L CA -0.407 54.532 54.840 0.166 0.000 0.811 123 L CB 0.634 42.771 42.059 0.130 0.000 1.184 123 L HN 0.081 nan 8.230 nan 0.000 0.429 124 V N 1.265 121.312 119.914 0.220 0.000 2.864 124 V HA 0.616 4.737 4.120 0.001 0.000 0.314 124 V C -0.406 175.876 176.094 0.314 0.000 1.073 124 V CA -0.964 61.495 62.300 0.266 0.000 0.956 124 V CB 1.791 33.738 31.823 0.206 0.000 1.023 124 V HN 0.668 nan 8.190 nan 0.000 0.435 125 D N 1.967 122.638 120.400 0.452 0.000 2.350 125 D HA 0.346 4.987 4.640 0.001 0.000 0.249 125 D C 0.125 176.508 176.300 0.139 0.000 1.119 125 D CA 0.087 54.191 54.000 0.173 0.000 0.886 125 D CB 1.273 42.072 40.800 -0.002 0.000 1.195 125 D HN 0.737 nan 8.370 nan 0.000 0.437 126 K N 1.482 121.929 120.400 0.079 0.000 2.826 126 K HA 0.070 4.390 4.320 0.001 0.000 0.206 126 K C 1.186 177.773 176.600 -0.023 0.000 1.116 126 K CA -0.064 56.269 56.287 0.077 0.000 1.045 126 K CB 0.507 33.123 32.500 0.194 0.000 0.758 126 K HN 0.351 nan 8.250 nan 0.000 0.465 127 S N 0.848 116.478 115.700 -0.118 0.000 2.442 127 S HA -0.189 4.281 4.470 0.001 0.000 0.236 127 S C 1.676 176.019 174.600 -0.429 0.000 1.007 127 S CA 1.340 59.385 58.200 -0.258 0.000 0.965 127 S CB -0.375 62.677 63.200 -0.248 0.000 0.773 127 S HN 0.439 nan 8.310 nan 0.000 0.504 128 N N 1.361 119.839 118.700 -0.370 0.000 2.453 128 N HA -0.086 4.654 4.740 0.001 0.000 0.183 128 N C 0.773 176.074 175.510 -0.348 0.000 1.041 128 N CA 0.828 53.609 53.050 -0.447 0.000 0.900 128 N CB -0.803 37.352 38.487 -0.554 0.000 0.961 128 N HN 0.660 nan 8.380 nan 0.000 0.443 129 F N -1.019 118.926 119.950 -0.010 0.000 2.683 129 F HA 0.331 4.859 4.527 0.001 0.000 0.306 129 F C -0.367 175.580 175.800 0.246 0.000 1.102 129 F CA -1.061 57.024 58.000 0.142 0.000 1.244 129 F CB 0.095 39.149 39.000 0.090 0.000 1.029 129 F HN -0.322 nan 8.300 nan 0.000 0.545 130 F N 0.523 120.560 119.950 0.145 0.000 3.027 130 F HA -0.298 4.229 4.527 0.001 0.000 0.276 130 F C 0.689 176.537 175.800 0.081 0.000 0.967 130 F CA 0.545 58.596 58.000 0.086 0.000 0.929 130 F CB -1.960 37.081 39.000 0.067 0.000 0.873 130 F HN 0.148 nan 8.300 nan 0.000 0.787 131 M N -0.905 118.784 119.600 0.148 0.000 2.289 131 M HA 0.373 4.854 4.480 0.001 0.000 0.335 131 M C 1.549 177.891 176.300 0.071 0.000 0.961 131 M CA 0.548 55.919 55.300 0.118 0.000 1.018 131 M CB 0.736 33.417 32.600 0.135 0.000 1.678 131 M HN 0.493 nan 8.290 nan 0.000 0.589 132 G N 2.071 110.891 108.800 0.032 0.000 2.564 132 G HA2 -0.234 3.727 3.960 0.001 0.000 0.273 132 G HA3 -0.234 3.727 3.960 0.001 0.000 0.273 132 G C -0.169 174.754 174.900 0.039 0.000 1.242 132 G CA -0.521 44.588 45.100 0.014 0.000 0.951 132 G HN 0.224 nan 8.290 nan 0.000 0.564 133 M N 1.417 121.044 119.600 0.045 0.000 2.185 133 M HA 0.524 5.005 4.480 0.001 0.000 0.357 133 M C 0.723 177.080 176.300 0.095 0.000 1.260 133 M CA 0.306 55.651 55.300 0.076 0.000 1.124 133 M CB 0.982 33.621 32.600 0.065 0.000 1.600 133 M HN 0.591 nan 8.290 nan 0.000 0.467 134 R N 2.605 123.184 120.500 0.130 0.000 2.799 134 R HA 0.640 4.981 4.340 0.001 0.000 0.270 134 R C -2.739 173.666 176.300 0.174 0.000 1.010 134 R CA -2.063 54.114 56.100 0.129 0.000 0.916 134 R CB 1.072 31.442 30.300 0.116 0.000 1.228 134 R HN 0.271 nan 8.270 nan 0.000 0.469 135 P HA 0.078 nan 4.420 nan 0.000 0.275 135 P C -0.404 177.052 177.300 0.259 0.000 1.228 135 P CA -0.274 62.952 63.100 0.209 0.000 0.786 135 P CB 0.684 32.462 31.700 0.130 0.000 0.927 136 W N 4.780 126.177 121.300 0.161 0.000 2.184 136 W HA 0.232 4.892 4.660 0.001 0.000 0.338 136 W C 0.142 176.762 176.519 0.169 0.000 1.257 136 W CA -0.616 56.834 57.345 0.175 0.000 1.243 136 W CB 0.670 30.257 29.460 0.212 0.000 1.122 136 W HN 0.280 nan 8.180 nan 0.000 0.585 137 R N 5.259 125.429 120.500 -0.548 0.000 2.296 137 R HA 0.232 4.573 4.340 0.001 0.000 0.323 137 R C -1.323 174.925 176.300 -0.086 0.000 1.067 137 R CA 0.109 55.993 56.100 -0.360 0.000 0.946 137 R CB -0.152 29.915 30.300 -0.388 0.000 0.991 137 R HN 0.385 nan 8.270 nan 0.000 0.448 138 F N 1.058 121.029 119.950 0.034 0.000 2.713 138 F HA 0.552 5.080 4.527 0.001 0.000 0.311 138 F C -1.997 173.877 175.800 0.124 0.000 1.141 138 F CA -1.177 56.904 58.000 0.136 0.000 0.939 138 F CB 1.023 40.160 39.000 0.228 0.000 1.325 138 F HN 0.020 nan 8.300 nan 0.000 0.453 139 V N 1.786 122.009 119.914 0.515 0.000 2.588 139 V HA 0.920 5.041 4.120 0.001 0.000 0.304 139 V C -0.509 175.919 176.094 0.557 0.000 1.042 139 V CA -0.316 62.183 62.300 0.332 0.000 0.877 139 V CB 1.236 33.105 31.823 0.076 0.000 0.996 139 V HN 1.304 nan 8.190 nan 0.000 0.425 140 A N 5.171 128.281 122.820 0.482 0.000 2.454 140 A HA 0.906 5.227 4.320 0.001 0.000 0.302 140 A C -1.037 176.764 177.584 0.362 0.000 1.079 140 A CA -0.622 51.663 52.037 0.413 0.000 0.731 140 A CB 1.400 20.609 19.000 0.350 0.000 1.299 140 A HN 0.736 nan 8.150 nan 0.000 0.413 141 I N 1.914 122.693 120.570 0.347 0.000 2.312 141 I HA 0.387 4.558 4.170 0.001 0.000 0.290 141 I C -0.908 175.363 176.117 0.257 0.000 1.008 141 I CA -0.610 60.923 61.300 0.389 0.000 1.226 141 I CB 1.541 39.805 38.000 0.439 0.000 1.371 141 I HN 0.272 nan 8.210 nan 0.000 0.468 142 V N 6.421 126.495 119.914 0.266 0.000 2.407 142 V HA 0.336 4.457 4.120 0.001 0.000 0.291 142 V C -0.269 175.925 176.094 0.167 0.000 1.018 142 V CA -0.639 61.782 62.300 0.202 0.000 0.842 142 V CB 1.554 33.529 31.823 0.252 0.000 0.996 142 V HN 0.674 nan 8.190 nan 0.000 0.426 143 E N 4.441 124.694 120.200 0.088 0.000 2.155 143 E HA 0.410 4.761 4.350 0.001 0.000 0.264 143 E C -0.445 176.176 176.600 0.035 0.000 0.886 143 E CA -0.614 55.811 56.400 0.041 0.000 0.752 143 E CB 1.057 30.752 29.700 -0.009 0.000 1.133 143 E HN 0.697 nan 8.360 nan 0.000 0.414 144 N N 3.871 122.599 118.700 0.047 0.000 2.740 144 N HA -0.229 4.511 4.740 0.001 0.000 0.248 144 N C -0.433 175.070 175.510 -0.013 0.000 1.062 144 N CA 0.775 53.839 53.050 0.023 0.000 0.704 144 N CB -1.135 37.351 38.487 -0.003 0.000 0.968 144 N HN 0.787 nan 8.380 nan 0.000 0.547 145 N N -2.087 116.626 118.700 0.022 0.000 2.909 145 N HA -0.208 4.532 4.740 0.001 0.000 0.242 145 N C -0.340 175.119 175.510 -0.085 0.000 0.975 145 N CA 1.283 54.282 53.050 -0.085 0.000 0.921 145 N CB -1.067 37.218 38.487 -0.337 0.000 1.112 145 N HN 0.595 nan 8.380 nan 0.000 0.581 146 I N 1.432 121.984 120.570 -0.030 0.000 2.336 146 I HA 0.199 4.370 4.170 0.001 0.000 0.292 146 I C 0.539 176.659 176.117 0.005 0.000 0.991 146 I CA -0.889 60.398 61.300 -0.021 0.000 1.227 146 I CB 1.450 39.440 38.000 -0.017 0.000 1.366 146 I HN -0.100 nan 8.210 nan 0.000 0.466 147 L N 8.179 129.398 121.223 -0.006 0.000 2.485 147 L HA 0.124 4.465 4.340 0.001 0.000 0.279 147 L C 0.545 177.417 176.870 0.003 0.000 1.124 147 L CA 0.663 55.505 54.840 0.003 0.000 0.888 147 L CB 0.896 42.934 42.059 -0.035 0.000 1.217 147 L HN 0.501 nan 8.230 nan 0.000 0.464 148 V N 3.449 123.384 119.914 0.036 0.000 2.500 148 V HA 0.150 4.271 4.120 0.001 0.000 0.243 148 V C 0.632 176.732 176.094 0.011 0.000 1.039 148 V CA 0.890 63.213 62.300 0.038 0.000 1.053 148 V CB -0.483 31.385 31.823 0.076 0.000 0.695 148 V HN 0.793 nan 8.190 nan 0.000 0.463 149 K N 0.064 120.461 120.400 -0.005 0.000 2.543 149 K HA 0.557 4.878 4.320 0.001 0.000 0.255 149 K C -1.305 175.170 176.600 -0.207 0.000 0.934 149 K CA -0.448 55.732 56.287 -0.178 0.000 0.810 149 K CB 1.737 34.094 32.500 -0.238 0.000 1.315 149 K HN 0.064 nan 8.250 nan 0.000 0.433 150 M N 4.881 124.265 119.600 -0.360 0.000 2.243 150 M HA 0.567 5.048 4.480 0.001 0.000 0.324 150 M C -1.912 174.166 176.300 -0.371 0.000 1.031 150 M CA -0.298 54.860 55.300 -0.237 0.000 0.949 150 M CB 0.866 33.343 32.600 -0.205 0.000 1.615 150 M HN 0.506 nan 8.290 nan 0.000 0.430 151 F N 4.738 124.713 119.950 0.042 0.000 2.443 151 F HA 0.421 4.949 4.527 0.001 0.000 0.369 151 F C -0.194 175.714 175.800 0.181 0.000 1.090 151 F CA -0.527 57.516 58.000 0.072 0.000 1.129 151 F CB 0.842 39.890 39.000 0.079 0.000 1.367 151 F HN 0.589 nan 8.300 nan 0.000 0.465 152 Q N 1.004 120.988 119.800 0.307 0.000 2.274 152 Q HA 0.488 4.828 4.340 0.001 0.000 0.260 152 Q C -0.539 175.704 176.000 0.404 0.000 0.974 152 Q CA -1.168 54.882 55.803 0.412 0.000 0.876 152 Q CB 2.075 31.040 28.738 0.377 0.000 1.297 152 Q HN 0.240 nan 8.270 nan 0.000 0.446 153 E N 2.080 122.534 120.200 0.424 0.000 2.415 153 E HA 0.052 4.403 4.350 0.001 0.000 0.262 153 E C -0.534 176.413 176.600 0.580 0.000 1.038 153 E CA 0.163 56.775 56.400 0.352 0.000 0.921 153 E CB 0.555 30.281 29.700 0.044 0.000 0.950 153 E HN 0.444 nan 8.360 nan 0.000 0.438 154 K N 1.465 122.091 120.400 0.377 0.000 2.219 154 K HA 0.018 4.339 4.320 0.001 0.000 0.258 154 K C -0.288 176.500 176.600 0.313 0.000 1.008 154 K CA -0.268 56.189 56.287 0.283 0.000 0.928 154 K CB 0.353 32.957 32.500 0.172 0.000 0.983 154 K HN 0.328 nan 8.250 nan 0.000 0.484 155 D N 0.995 121.460 120.400 0.109 0.000 2.716 155 D HA -0.163 4.478 4.640 0.001 0.000 0.239 155 D C -0.411 175.750 176.300 -0.232 0.000 1.125 155 D CA 0.887 54.885 54.000 -0.003 0.000 0.681 155 D CB -0.794 40.053 40.800 0.079 0.000 1.070 155 D HN 0.518 nan 8.370 nan 0.000 0.432 156 K N 1.295 121.317 120.400 -0.630 0.000 2.472 156 K HA 0.033 4.354 4.320 0.001 0.000 0.280 156 K C 0.576 176.668 176.600 -0.847 0.000 1.028 156 K CA 0.581 55.927 56.287 -1.568 0.000 1.045 156 K CB 0.468 32.055 32.500 -1.522 0.000 0.902 156 K HN 0.434 nan 8.250 nan 0.000 0.478 157 Q N 2.438 121.801 119.800 -0.728 0.000 2.687 157 Q HA 0.178 4.519 4.340 0.001 0.000 0.295 157 Q C -1.346 174.511 176.000 -0.239 0.000 0.920 157 Q CA -1.034 54.529 55.803 -0.399 0.000 0.766 157 Q CB 0.674 29.295 28.738 -0.195 0.000 1.467 157 Q HN 0.670 nan 8.270 nan 0.000 0.415 158 H N 1.212 120.250 119.070 -0.054 0.000 2.610 158 H HA 0.235 4.792 4.556 0.001 0.000 0.336 158 H C -0.292 175.029 175.328 -0.013 0.000 1.087 158 H CA 0.124 56.162 56.048 -0.016 0.000 1.405 158 H CB 0.541 30.282 29.762 -0.035 0.000 1.460 158 H HN 0.644 nan 8.280 nan 0.000 0.538 159 N N 1.553 120.328 118.700 0.124 0.000 2.725 159 N HA -0.238 4.503 4.740 0.001 0.000 0.251 159 N C -0.395 175.107 175.510 -0.013 0.000 1.031 159 N CA 0.515 53.559 53.050 -0.010 0.000 0.720 159 N CB -0.956 37.489 38.487 -0.069 0.000 0.930 159 N HN 0.556 nan 8.380 nan 0.000 0.543 160 I N 0.347 120.974 120.570 0.095 0.000 2.696 160 I HA -0.106 4.065 4.170 0.001 0.000 0.284 160 I C 1.612 177.796 176.117 0.111 0.000 1.129 160 I CA 0.181 61.566 61.300 0.140 0.000 1.410 160 I CB 0.948 39.124 38.000 0.293 0.000 1.399 160 I HN 0.096 nan 8.210 nan 0.000 0.579 161 Q N 3.515 123.389 119.800 0.124 0.000 2.402 161 Q HA 0.057 4.398 4.340 0.001 0.000 0.206 161 Q C 0.359 176.562 176.000 0.337 0.000 0.919 161 Q CA 0.567 56.477 55.803 0.179 0.000 0.923 161 Q CB 0.058 28.860 28.738 0.106 0.000 1.048 161 Q HN 0.844 nan 8.270 nan 0.000 0.515 162 T N -2.222 112.484 114.554 0.253 0.000 2.884 162 T HA 0.434 4.785 4.350 0.001 0.000 0.277 162 T C -0.429 174.380 174.700 0.181 0.000 0.976 162 T CA -0.630 61.590 62.100 0.198 0.000 0.956 162 T CB 1.122 70.081 68.868 0.152 0.000 1.113 162 T HN -0.016 nan 8.240 nan 0.000 0.554 163 D N 1.594 122.051 120.400 0.095 0.000 2.552 163 D HA 0.324 4.965 4.640 0.001 0.000 0.285 163 D C -2.389 173.928 176.300 0.028 0.000 1.206 163 D CA -1.684 52.332 54.000 0.027 0.000 0.826 163 D CB 0.265 41.048 40.800 -0.030 0.000 1.179 163 D HN 0.402 nan 8.370 nan 0.000 0.508 164 P HA 0.077 nan 4.420 nan 0.000 0.267 164 P C -1.065 176.300 177.300 0.108 0.000 1.209 164 P CA -0.192 62.946 63.100 0.062 0.000 0.763 164 P CB 0.399 32.143 31.700 0.073 0.000 0.816 165 Y N 2.878 123.166 120.300 -0.021 0.000 2.475 165 Y HA 0.292 4.843 4.550 0.001 0.000 0.343 165 Y C -0.308 175.600 175.900 0.013 0.000 1.068 165 Y CA -0.836 57.255 58.100 -0.014 0.000 1.307 165 Y CB 0.854 39.304 38.460 -0.017 0.000 1.097 165 Y HN 0.416 nan 8.280 nan 0.000 0.530 166 D N 2.476 122.774 120.400 -0.170 0.000 2.712 166 D HA 0.024 4.665 4.640 0.001 0.000 0.181 166 D C 1.431 177.657 176.300 -0.123 0.000 1.434 166 D CA 0.492 54.391 54.000 -0.169 0.000 1.446 166 D CB 0.144 40.926 40.800 -0.030 0.000 1.609 166 D HN 0.304 nan 8.370 nan 0.000 0.340 167 I N 2.027 122.602 120.570 0.007 0.000 2.286 167 I HA -0.103 4.068 4.170 0.001 0.000 0.248 167 I C 2.027 178.205 176.117 0.102 0.000 1.115 167 I CA 1.618 62.977 61.300 0.098 0.000 1.392 167 I CB -1.341 36.767 38.000 0.181 0.000 1.065 167 I HN 0.187 nan 8.210 nan 0.000 0.418 168 S N -0.228 115.522 115.700 0.083 0.000 2.575 168 S HA 0.021 4.492 4.470 0.001 0.000 0.215 168 S C 1.010 175.677 174.600 0.111 0.000 0.966 168 S CA -0.264 58.023 58.200 0.145 0.000 0.911 168 S CB -1.141 62.203 63.200 0.242 0.000 0.780 168 S HN 0.546 nan 8.310 nan 0.000 0.514 169 T N -0.212 114.206 114.554 -0.227 0.000 2.903 169 T HA 0.284 4.635 4.350 0.001 0.000 0.314 169 T C 1.479 176.078 174.700 -0.168 0.000 1.078 169 T CA -0.329 61.539 62.100 -0.387 0.000 1.114 169 T CB 0.890 69.405 68.868 -0.589 0.000 0.987 169 T HN 0.005 nan 8.240 nan 0.000 0.548 170 V N 2.207 121.929 119.914 -0.320 0.000 2.332 170 V HA -0.219 3.902 4.120 0.001 0.000 0.248 170 V C 2.767 178.732 176.094 -0.214 0.000 1.055 170 V CA 1.984 63.993 62.300 -0.485 0.000 1.038 170 V CB -0.957 30.471 31.823 -0.658 0.000 0.651 170 V HN 0.841 nan 8.190 nan 0.000 0.450 171 N N 0.540 119.118 118.700 -0.202 0.000 2.166 171 N HA -0.172 4.569 4.740 0.001 0.000 0.186 171 N C 1.821 177.273 175.510 -0.097 0.000 1.019 171 N CA 1.725 54.683 53.050 -0.153 0.000 0.856 171 N CB -0.490 37.915 38.487 -0.137 0.000 0.993 171 N HN 0.568 nan 8.380 nan 0.000 0.426 172 N N 0.777 119.420 118.700 -0.096 0.000 2.171 172 N HA -0.062 4.679 4.740 0.001 0.000 0.184 172 N C 1.629 177.119 175.510 -0.034 0.000 1.021 172 N CA 0.654 53.685 53.050 -0.031 0.000 0.854 172 N CB -0.076 38.398 38.487 -0.023 0.000 0.994 172 N HN -0.085 nan 8.380 nan 0.000 0.426 173 V N 0.881 120.688 119.914 -0.178 0.000 2.358 173 V HA -0.166 3.955 4.120 0.001 0.000 0.246 173 V C 2.189 178.347 176.094 0.107 0.000 1.047 173 V CA 1.494 63.616 62.300 -0.298 0.000 1.035 173 V CB -0.444 31.229 31.823 -0.250 0.000 0.658 173 V HN 0.338 nan 8.190 nan 0.000 0.452 174 K N -0.353 120.089 120.400 0.069 0.000 2.057 174 K HA -0.172 4.148 4.320 0.001 0.000 0.207 174 K C 2.240 178.891 176.600 0.084 0.000 1.049 174 K CA 1.346 57.642 56.287 0.015 0.000 0.931 174 K CB -0.216 32.087 32.500 -0.328 0.000 0.714 174 K HN 0.392 nan 8.250 nan 0.000 0.440 175 E N 0.494 120.734 120.200 0.066 0.000 2.085 175 E HA -0.203 4.148 4.350 0.001 0.000 0.194 175 E C 1.816 178.522 176.600 0.176 0.000 0.994 175 E CA 1.032 57.487 56.400 0.091 0.000 0.801 175 E CB -0.313 29.435 29.700 0.081 0.000 0.743 175 E HN 0.261 nan 8.360 nan 0.000 0.453 176 F N 1.459 121.501 119.950 0.152 0.000 2.095 176 F HA -0.177 4.351 4.527 0.001 0.000 0.298 176 F C 2.178 178.105 175.800 0.212 0.000 1.104 176 F CA 1.242 59.383 58.000 0.235 0.000 1.232 176 F CB -0.289 38.983 39.000 0.453 0.000 0.987 176 F HN -0.078 nan 8.300 nan 0.000 0.475 177 L N 0.366 121.748 121.223 0.265 0.000 2.083 177 L HA -0.193 4.148 4.340 0.001 0.000 0.209 177 L C 2.784 179.672 176.870 0.029 0.000 1.083 177 L CA 1.791 56.721 54.840 0.151 0.000 0.752 177 L CB -1.262 40.973 42.059 0.294 0.000 0.899 177 L HN 0.230 nan 8.230 nan 0.000 0.433 178 K N 0.022 120.463 120.400 0.069 0.000 2.243 178 K HA 0.030 4.350 4.320 0.001 0.000 0.201 178 K C 1.475 178.061 176.600 -0.023 0.000 1.051 178 K CA 1.239 57.548 56.287 0.036 0.000 0.970 178 K CB -1.490 31.048 32.500 0.063 0.000 0.755 178 K HN 0.590 nan 8.250 nan 0.000 0.465 179 N N -0.140 118.529 118.700 -0.052 0.000 2.238 179 N HA 0.409 5.150 4.740 0.001 0.000 0.222 179 N C 0.302 175.719 175.510 -0.154 0.000 1.133 179 N CA 0.931 53.941 53.050 -0.068 0.000 0.854 179 N CB -0.359 38.118 38.487 -0.017 0.000 1.041 179 N HN 1.077 nan 8.380 nan 0.000 0.510 180 N N 0.000 118.542 118.700 -0.264 0.000 1.763 180 N HA 0.000 4.741 4.740 0.001 0.000 0.220 180 N CA 0.000 52.827 53.050 -0.372 0.000 0.885 180 N CB 0.000 38.156 38.487 -0.552 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667