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 2o01_1_F DATA FIRST_RESID 1 DATA SEQUENCE DIAGLTPCKE SKQFAKREKQ ALKKLQASLK LYADDSAPAL AIKATMEKTK DATA SEQUENCE KRFDNYGKYG LLCGSDGLPH LIVSGDQRHW GEFITPGILF LYIAGWIGWV DATA SEQUENCE GRSYLIAIRD EKKPTQKEII IDVPLASSLL FRGFSWPVAA YRELLNGELV DATA SEQUENCE DNNF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.279 176.300 -0.036 0.000 2.045 1 D CA 0.000 54.000 54.000 0.000 0.000 0.868 1 D CB 0.000 40.804 40.800 0.006 0.000 0.688 2 I N -1.335 119.190 120.570 -0.075 0.000 2.362 2 I HA 0.756 4.952 4.170 0.043 0.000 0.289 2 I C 0.884 176.937 176.117 -0.106 0.000 0.994 2 I CA 0.216 61.461 61.300 -0.092 0.000 1.158 2 I CB 1.710 39.641 38.000 -0.114 0.000 1.315 2 I HN 0.240 nan 8.210 nan 0.000 0.451 3 A N 3.972 126.744 122.820 -0.079 0.000 3.682 3 A HA -0.062 4.284 4.320 0.043 0.000 0.230 3 A C 1.048 178.581 177.584 -0.084 0.000 0.840 3 A CA 0.702 52.693 52.037 -0.077 0.000 1.755 3 A CB -2.369 16.580 19.000 -0.086 0.000 0.877 3 A HN 1.656 nan 8.150 nan 0.000 0.708 4 G N -3.055 105.687 108.800 -0.097 0.000 3.453 4 G HA2 0.627 4.613 3.960 0.043 0.000 0.165 4 G HA3 0.627 4.613 3.960 0.043 0.000 0.165 4 G C -0.027 174.820 174.900 -0.089 0.000 1.220 4 G CA 0.438 45.474 45.100 -0.107 0.000 1.305 4 G HN 1.739 nan 8.290 nan 0.000 0.695 5 L N 1.178 122.337 121.223 -0.106 0.000 3.288 5 L HA 0.216 4.582 4.340 0.043 0.000 0.473 5 L C 0.582 177.373 176.870 -0.132 0.000 0.950 5 L CA 0.717 55.452 54.840 -0.176 0.000 1.556 5 L CB -1.044 40.901 42.059 -0.190 0.000 1.380 5 L HN 0.941 nan 8.230 nan 0.000 0.448 6 T N -1.657 112.848 114.554 -0.083 0.000 2.923 6 T HA 0.093 4.469 4.350 0.043 0.000 0.309 6 T C -1.456 173.222 174.700 -0.036 0.000 1.059 6 T CA -0.097 61.976 62.100 -0.044 0.000 1.133 6 T CB 0.169 69.026 68.868 -0.019 0.000 1.053 6 T HN 0.218 nan 8.240 nan 0.000 0.530 7 P HA 0.058 nan 4.420 nan 0.000 0.231 7 P C 0.799 178.107 177.300 0.014 0.000 1.154 7 P CA 0.541 63.642 63.100 0.003 0.000 0.762 7 P CB -0.662 31.051 31.700 0.021 0.000 0.790 8 C N -4.729 114.581 119.300 0.018 0.000 5.954 8 C HA -0.148 4.337 4.460 0.043 0.000 0.302 8 C C 2.089 177.184 174.990 0.176 0.000 2.189 8 C CA 0.812 59.887 59.018 0.096 0.000 1.962 8 C CB -1.671 26.135 27.740 0.110 0.000 3.024 8 C HN 0.180 nan 8.230 nan 0.000 0.412 9 K N 1.075 121.544 120.400 0.115 0.000 2.211 9 K HA -0.097 4.248 4.320 0.043 0.000 0.204 9 K C 1.274 177.916 176.600 0.070 0.000 1.047 9 K CA 1.549 57.891 56.287 0.091 0.000 0.935 9 K CB -0.250 32.284 32.500 0.057 0.000 0.728 9 K HN 0.669 nan 8.250 nan 0.000 0.452 10 E N 0.396 120.635 120.200 0.065 0.000 2.511 10 E HA -0.006 4.370 4.350 0.043 0.000 0.196 10 E C 0.375 177.021 176.600 0.076 0.000 1.066 10 E CA 0.229 56.661 56.400 0.054 0.000 0.871 10 E CB 0.055 29.776 29.700 0.036 0.000 0.863 10 E HN 0.168 nan 8.360 nan 0.000 0.520 11 S N -1.001 114.774 115.700 0.126 0.000 2.242 11 S HA -0.422 4.074 4.470 0.043 0.000 0.233 11 S C 1.425 176.117 174.600 0.153 0.000 1.183 11 S CA 1.855 60.151 58.200 0.158 0.000 1.639 11 S CB -1.392 61.862 63.200 0.090 0.000 2.135 11 S HN 0.465 nan 8.310 nan 0.000 0.602 12 K N 1.785 122.250 120.400 0.108 0.000 2.159 12 K HA -0.192 4.154 4.320 0.043 0.000 0.217 12 K C 0.679 177.339 176.600 0.101 0.000 1.048 12 K CA 2.334 58.672 56.287 0.086 0.000 0.941 12 K CB -0.380 32.159 32.500 0.064 0.000 0.738 12 K HN 0.701 nan 8.250 nan 0.000 0.469 13 Q N -1.995 117.890 119.800 0.142 0.000 2.377 13 Q HA 0.490 4.856 4.340 0.043 0.000 0.279 13 Q C -0.660 175.523 176.000 0.306 0.000 1.049 13 Q CA -0.223 55.678 55.803 0.162 0.000 0.825 13 Q CB 1.125 29.933 28.738 0.118 0.000 1.401 13 Q HN 0.272 nan 8.270 nan 0.000 0.404 14 F N 0.852 120.845 119.950 0.071 0.000 2.187 14 F HA -0.333 4.219 4.527 0.043 0.000 0.327 14 F C 0.790 176.660 175.800 0.116 0.000 0.496 14 F CA 1.161 59.213 58.000 0.086 0.000 0.911 14 F CB -1.467 37.591 39.000 0.096 0.000 4.114 14 F HN 0.665 nan 8.300 nan 0.000 0.140 15 A N 0.473 123.171 122.820 -0.204 0.000 1.906 15 A HA -0.375 3.970 4.320 0.043 0.000 0.222 15 A C 1.791 179.399 177.584 0.040 0.000 1.282 15 A CA 3.591 55.540 52.037 -0.147 0.000 0.675 15 A CB -1.187 17.858 19.000 0.076 0.000 0.838 15 A HN 0.688 nan 8.150 nan 0.000 0.469 16 K N -1.067 119.378 120.400 0.074 0.000 1.991 16 K HA -0.063 4.283 4.320 0.043 0.000 0.207 16 K C 2.321 178.939 176.600 0.031 0.000 1.045 16 K CA 1.345 57.673 56.287 0.068 0.000 0.937 16 K CB -0.283 32.257 32.500 0.068 0.000 0.720 16 K HN 0.334 nan 8.250 nan 0.000 0.438 17 R N 0.704 121.229 120.500 0.043 0.000 2.170 17 R HA -0.177 4.189 4.340 0.043 0.000 0.242 17 R C 2.197 178.491 176.300 -0.010 0.000 1.145 17 R CA 1.620 57.737 56.100 0.029 0.000 0.984 17 R CB -0.171 30.161 30.300 0.053 0.000 0.869 17 R HN 0.404 nan 8.270 nan 0.000 0.455 18 E N 0.973 121.144 120.200 -0.048 0.000 2.002 18 E HA -0.242 4.134 4.350 0.043 0.000 0.205 18 E C 0.971 177.485 176.600 -0.142 0.000 1.020 18 E CA 1.240 57.561 56.400 -0.132 0.000 0.856 18 E CB -0.170 29.367 29.700 -0.271 0.000 0.788 18 E HN -0.071 nan 8.360 nan 0.000 0.477 19 K N 0.771 121.091 120.400 -0.133 0.000 2.809 19 K HA -0.109 4.237 4.320 0.043 0.000 0.224 19 K C 1.140 177.713 176.600 -0.045 0.000 0.946 19 K CA 0.644 56.862 56.287 -0.115 0.000 1.059 19 K CB -0.074 32.478 32.500 0.087 0.000 0.877 19 K HN 0.220 nan 8.250 nan 0.000 0.478 20 Q N -2.092 117.679 119.800 -0.049 0.000 2.589 20 Q HA 0.241 4.606 4.340 0.043 0.000 0.216 20 Q C 1.694 177.670 176.000 -0.039 0.000 0.774 20 Q CA 0.942 56.728 55.803 -0.028 0.000 0.909 20 Q CB -0.570 28.164 28.738 -0.006 0.000 1.283 20 Q HN 0.156 nan 8.270 nan 0.000 0.597 21 A N 1.672 124.467 122.820 -0.042 0.000 1.848 21 A HA -0.156 4.189 4.320 0.043 0.000 0.217 21 A C 0.954 178.506 177.584 -0.053 0.000 1.220 21 A CA 1.249 53.262 52.037 -0.040 0.000 0.645 21 A CB -1.148 17.830 19.000 -0.037 0.000 0.842 21 A HN 0.286 nan 8.150 nan 0.000 0.451 22 L N 0.435 121.611 121.223 -0.079 0.000 2.536 22 L HA 0.182 4.548 4.340 0.043 0.000 0.282 22 L C 0.583 177.391 176.870 -0.102 0.000 1.174 22 L CA 0.657 55.441 54.840 -0.092 0.000 0.989 22 L CB 0.082 42.069 42.059 -0.120 0.000 1.311 22 L HN 0.364 nan 8.230 nan 0.000 0.455 23 K N 2.993 123.353 120.400 -0.067 0.000 2.895 23 K HA 0.013 4.359 4.320 0.043 0.000 0.161 23 K C -0.160 176.421 176.600 -0.032 0.000 1.587 23 K CA 0.063 56.316 56.287 -0.055 0.000 0.644 23 K CB 0.090 32.552 32.500 -0.064 0.000 1.239 23 K HN 0.304 nan 8.250 nan 0.000 0.381 24 K N 0.828 121.211 120.400 -0.028 0.000 2.613 24 K HA 0.093 4.439 4.320 0.043 0.000 0.209 24 K C 1.446 178.034 176.600 -0.019 0.000 1.556 24 K CA 0.290 56.566 56.287 -0.018 0.000 1.017 24 K CB 0.538 33.030 32.500 -0.014 0.000 1.291 24 K HN 0.246 nan 8.250 nan 0.000 0.629 25 L N 0.546 121.753 121.223 -0.025 0.000 2.141 25 L HA 0.070 4.436 4.340 0.043 0.000 0.209 25 L C 2.159 179.014 176.870 -0.024 0.000 1.094 25 L CA 1.722 56.547 54.840 -0.026 0.000 0.763 25 L CB -0.624 41.417 42.059 -0.030 0.000 0.908 25 L HN -0.006 nan 8.230 nan 0.000 0.437 26 Q N 0.981 120.765 119.800 -0.026 0.000 2.123 26 Q HA -0.033 4.333 4.340 0.043 0.000 0.199 26 Q C 2.078 178.070 176.000 -0.012 0.000 0.966 26 Q CA 1.438 57.228 55.803 -0.022 0.000 0.845 26 Q CB -0.192 28.530 28.738 -0.027 0.000 0.907 26 Q HN 0.685 nan 8.270 nan 0.000 0.439 27 A N 0.478 123.292 122.820 -0.009 0.000 2.292 27 A HA -0.058 4.287 4.320 0.043 0.000 0.209 27 A C 1.764 179.348 177.584 0.001 0.000 1.209 27 A CA 0.903 52.939 52.037 -0.002 0.000 0.746 27 A CB -0.648 18.352 19.000 -0.001 0.000 0.764 27 A HN 0.261 nan 8.150 nan 0.000 0.492 28 S N -0.100 115.597 115.700 -0.006 0.000 2.988 28 S HA 0.069 4.565 4.470 0.043 0.000 0.237 28 S C 1.385 175.985 174.600 0.001 0.000 0.989 28 S CA 0.086 58.280 58.200 -0.009 0.000 1.054 28 S CB -1.010 62.176 63.200 -0.023 0.000 0.818 28 S HN 0.605 nan 8.310 nan 0.000 0.526 29 L N 0.414 121.646 121.223 0.015 0.000 2.261 29 L HA -0.136 4.230 4.340 0.043 0.000 0.216 29 L C 2.244 179.148 176.870 0.057 0.000 1.114 29 L CA 1.042 55.903 54.840 0.036 0.000 0.777 29 L CB -0.557 41.521 42.059 0.033 0.000 0.910 29 L HN 0.333 nan 8.230 nan 0.000 0.440 30 K N 0.184 120.607 120.400 0.039 0.000 2.520 30 K HA -0.079 4.267 4.320 0.043 0.000 0.197 30 K C 0.911 177.558 176.600 0.078 0.000 1.044 30 K CA 0.744 57.062 56.287 0.051 0.000 0.938 30 K CB -0.056 32.460 32.500 0.026 0.000 0.767 30 K HN 0.375 nan 8.250 nan 0.000 0.481 31 L N -1.279 119.975 121.223 0.051 0.000 2.818 31 L HA 0.345 4.711 4.340 0.043 0.000 0.230 31 L C -0.311 176.699 176.870 0.232 0.000 2.013 31 L CA -1.261 53.572 54.840 -0.011 0.000 2.420 31 L CB 0.362 42.245 42.059 -0.293 0.000 2.612 31 L HN -0.037 nan 8.230 nan 0.000 0.595 32 Y N -1.558 118.742 120.300 -0.001 0.000 2.333 32 Y HA 0.595 5.171 4.550 0.043 0.000 0.324 32 Y C 0.305 176.205 175.900 0.000 0.000 1.033 32 Y CA -1.023 57.077 58.100 -0.000 0.000 1.224 32 Y CB 1.024 39.484 38.460 0.000 0.000 1.120 32 Y HN 0.391 nan 8.280 nan 0.000 0.457 33 A N 1.391 124.268 122.820 0.095 0.000 2.238 33 A HA -0.060 4.286 4.320 0.043 0.000 0.208 33 A C 1.157 178.758 177.584 0.029 0.000 1.177 33 A CA 0.893 52.950 52.037 0.034 0.000 0.804 33 A CB -0.513 18.505 19.000 0.030 0.000 0.823 33 A HN 0.907 nan 8.150 nan 0.000 0.482 34 D N 1.611 122.040 120.400 0.047 0.000 1.706 34 D HA -0.047 4.619 4.640 0.043 0.000 0.299 34 D C -0.046 176.268 176.300 0.022 0.000 1.173 34 D CA 1.123 55.145 54.000 0.036 0.000 1.020 34 D CB -0.874 39.953 40.800 0.046 0.000 1.690 34 D HN 0.438 nan 8.370 nan 0.000 0.585 35 D N -1.622 118.792 120.400 0.023 0.000 2.175 35 D HA 0.620 5.286 4.640 0.043 0.000 0.248 35 D C -0.375 175.929 176.300 0.008 0.000 1.047 35 D CA -0.792 53.216 54.000 0.013 0.000 0.883 35 D CB 1.902 42.709 40.800 0.013 0.000 1.180 35 D HN 0.172 nan 8.370 nan 0.000 0.438 36 S N -0.250 115.447 115.700 -0.006 0.000 4.140 36 S HA 0.726 5.221 4.470 0.043 0.000 0.286 36 S C -1.054 173.533 174.600 -0.022 0.000 1.074 36 S CA -0.338 57.849 58.200 -0.022 0.000 1.289 36 S CB 0.131 63.300 63.200 -0.051 0.000 1.584 36 S HN 1.238 nan 8.310 nan 0.000 0.675 37 A N 2.227 125.026 122.820 -0.034 0.000 2.183 37 A HA -0.062 4.284 4.320 0.043 0.000 0.278 37 A C -2.407 175.161 177.584 -0.026 0.000 1.404 37 A CA 0.278 52.298 52.037 -0.029 0.000 0.737 37 A CB -1.685 17.305 19.000 -0.018 0.000 1.172 37 A HN 0.322 nan 8.150 nan 0.000 0.338 38 P HA 0.645 nan 4.420 nan 0.000 0.226 38 P C 0.447 177.683 177.300 -0.106 0.000 1.832 38 P CA 0.609 63.672 63.100 -0.061 0.000 1.092 38 P CB 0.561 32.228 31.700 -0.056 0.000 1.873 39 A N 2.458 125.223 122.820 -0.092 0.000 3.542 39 A HA -0.092 4.253 4.320 0.043 0.000 0.182 39 A C 0.784 178.324 177.584 -0.075 0.000 1.305 39 A CA 0.248 52.217 52.037 -0.113 0.000 1.229 39 A CB -1.262 17.624 19.000 -0.190 0.000 0.907 39 A HN 0.333 nan 8.150 nan 0.000 0.426 40 L N 0.440 121.629 121.223 -0.057 0.000 4.759 40 L HA -0.306 4.060 4.340 0.043 0.000 0.573 40 L C 1.578 178.428 176.870 -0.033 0.000 0.852 40 L CA 1.382 56.201 54.840 -0.035 0.000 0.884 40 L CB -0.566 41.479 42.059 -0.024 0.000 1.903 40 L HN 1.015 nan 8.230 nan 0.000 0.946 41 A N -0.436 122.359 122.820 -0.043 0.000 2.014 41 A HA -0.059 4.287 4.320 0.043 0.000 0.218 41 A C 1.692 179.259 177.584 -0.030 0.000 1.163 41 A CA 1.333 53.347 52.037 -0.037 0.000 0.652 41 A CB -0.332 18.641 19.000 -0.045 0.000 0.808 41 A HN 0.714 nan 8.150 nan 0.000 0.449 42 I N -0.766 119.787 120.570 -0.028 0.000 5.414 42 I HA -0.009 4.187 4.170 0.043 0.000 0.219 42 I C 1.971 178.079 176.117 -0.016 0.000 0.931 42 I CA 1.049 62.337 61.300 -0.020 0.000 1.560 42 I CB -1.522 36.470 38.000 -0.014 0.000 1.386 42 I HN 0.390 nan 8.210 nan 0.000 0.442 43 K N 2.638 123.032 120.400 -0.010 0.000 1.989 43 K HA -0.273 4.072 4.320 0.043 0.000 0.230 43 K C 1.527 178.124 176.600 -0.005 0.000 0.983 43 K CA 2.446 58.730 56.287 -0.005 0.000 1.003 43 K CB -1.580 30.919 32.500 -0.001 0.000 0.756 43 K HN 0.648 nan 8.250 nan 0.000 0.465 44 A N 0.408 123.225 122.820 -0.005 0.000 2.790 44 A HA 0.269 4.614 4.320 0.043 0.000 0.225 44 A C 1.349 178.930 177.584 -0.004 0.000 1.904 44 A CA 1.250 53.286 52.037 -0.002 0.000 0.878 44 A CB -0.720 18.281 19.000 0.001 0.000 1.774 44 A HN 0.773 nan 8.150 nan 0.000 0.714 45 T N -0.726 113.829 114.554 0.001 0.000 12.596 45 T HA -0.402 3.974 4.350 0.043 0.000 0.419 45 T C 1.437 176.142 174.700 0.009 0.000 1.441 45 T CA 2.859 64.961 62.100 0.005 0.000 2.379 45 T CB -1.914 66.951 68.868 -0.004 0.000 2.842 45 T HN 0.921 nan 8.240 nan 0.000 0.775 46 M N 1.967 121.563 119.600 -0.006 0.000 2.408 46 M HA -0.167 4.338 4.480 0.043 0.000 0.256 46 M C 1.994 178.297 176.300 0.006 0.000 1.090 46 M CA 2.244 57.535 55.300 -0.015 0.000 1.038 46 M CB -1.287 31.287 32.600 -0.043 0.000 1.385 46 M HN 0.598 nan 8.290 nan 0.000 0.432 47 E N 1.970 122.179 120.200 0.014 0.000 2.023 47 E HA -0.212 4.164 4.350 0.043 0.000 0.196 47 E C 2.025 178.650 176.600 0.042 0.000 1.003 47 E CA 1.755 58.168 56.400 0.021 0.000 0.809 47 E CB 0.034 29.745 29.700 0.018 0.000 0.755 47 E HN 0.604 nan 8.360 nan 0.000 0.449 48 K N -0.082 120.355 120.400 0.062 0.000 2.127 48 K HA -0.160 4.186 4.320 0.043 0.000 0.208 48 K C 1.945 178.673 176.600 0.214 0.000 1.047 48 K CA 1.804 58.159 56.287 0.113 0.000 0.927 48 K CB -0.780 31.776 32.500 0.094 0.000 0.716 48 K HN 0.162 nan 8.250 nan 0.000 0.450 49 T N 1.490 116.146 114.554 0.171 0.000 3.266 49 T HA -0.006 4.370 4.350 0.043 0.000 0.215 49 T C 1.853 176.624 174.700 0.118 0.000 0.957 49 T CA 0.291 62.558 62.100 0.279 0.000 1.730 49 T CB -0.193 68.730 68.868 0.091 0.000 1.427 49 T HN 0.135 nan 8.240 nan 0.000 0.445 50 K N 0.917 121.277 120.400 -0.066 0.000 2.103 50 K HA -0.116 4.230 4.320 0.043 0.000 0.207 50 K C 1.176 177.787 176.600 0.018 0.000 1.048 50 K CA 1.061 57.237 56.287 -0.184 0.000 0.930 50 K CB 0.038 32.408 32.500 -0.217 0.000 0.716 50 K HN 0.053 nan 8.250 nan 0.000 0.444 51 K N 0.654 121.054 120.400 0.001 0.000 2.589 51 K HA 0.012 4.358 4.320 0.043 0.000 0.204 51 K C 0.647 177.211 176.600 -0.060 0.000 1.029 51 K CA 0.358 56.646 56.287 0.002 0.000 1.177 51 K CB 0.343 32.848 32.500 0.009 0.000 0.902 51 K HN 0.083 nan 8.250 nan 0.000 0.501 52 R N -1.417 118.985 120.500 -0.164 0.000 2.539 52 R HA 0.294 4.659 4.340 0.043 0.000 0.342 52 R C 0.753 176.287 176.300 -1.277 0.000 0.941 52 R CA -0.295 55.488 56.100 -0.528 0.000 1.146 52 R CB -0.101 30.012 30.300 -0.310 0.000 1.541 52 R HN 0.066 nan 8.270 nan 0.000 0.525 53 F N 2.196 121.725 119.950 -0.701 0.000 3.008 53 F HA -0.523 4.029 4.527 0.043 0.000 0.315 53 F C 1.315 176.919 175.800 -0.327 0.000 1.477 53 F CA 1.979 59.767 58.000 -0.353 0.000 1.325 53 F CB 0.198 39.093 39.000 -0.174 0.000 0.788 53 F HN 0.196 nan 8.300 nan 0.000 0.672 54 D N 0.160 120.592 120.400 0.054 0.000 2.397 54 D HA -0.181 4.485 4.640 0.043 0.000 0.219 54 D C 1.312 177.574 176.300 -0.064 0.000 0.975 54 D CA 1.441 55.383 54.000 -0.097 0.000 0.940 54 D CB -0.838 39.810 40.800 -0.254 0.000 0.884 54 D HN 0.480 nan 8.370 nan 0.000 0.505 55 N N -0.016 118.590 118.700 -0.158 0.000 2.047 55 N HA -0.156 4.609 4.740 0.043 0.000 0.193 55 N C 1.562 177.045 175.510 -0.045 0.000 1.055 55 N CA 0.791 53.734 53.050 -0.178 0.000 0.847 55 N CB -0.196 38.106 38.487 -0.307 0.000 1.038 55 N HN 0.069 nan 8.380 nan 0.000 0.427 56 Y N 1.132 121.540 120.300 0.181 0.000 2.073 56 Y HA -0.281 4.295 4.550 0.043 0.000 0.270 56 Y C 2.304 178.389 175.900 0.309 0.000 1.226 56 Y CA 1.189 59.452 58.100 0.271 0.000 1.117 56 Y CB -1.413 37.235 38.460 0.313 0.000 0.939 56 Y HN 0.297 nan 8.280 nan 0.000 0.504 57 G N -0.439 108.617 108.800 0.426 0.000 2.752 57 G HA2 -0.488 3.497 3.960 0.043 0.000 0.349 57 G HA3 -0.488 3.497 3.960 0.043 0.000 0.349 57 G C 1.233 176.349 174.900 0.360 0.000 1.181 57 G CA 1.922 47.212 45.100 0.317 0.000 0.949 57 G HN 0.526 nan 8.290 nan 0.000 0.562 58 K N -1.776 118.828 120.400 0.340 0.000 2.084 58 K HA 0.038 4.384 4.320 0.043 0.000 0.146 58 K C 0.717 177.389 176.600 0.120 0.000 2.005 58 K CA 1.142 57.506 56.287 0.129 0.000 1.016 58 K CB 0.101 32.568 32.500 -0.056 0.000 1.999 58 K HN 0.893 nan 8.250 nan 0.000 0.451 59 Y N -1.819 118.508 120.300 0.044 0.000 2.729 59 Y HA 0.430 5.005 4.550 0.043 0.000 0.266 59 Y C 1.003 176.898 175.900 -0.009 0.000 1.064 59 Y CA -0.042 58.060 58.100 0.003 0.000 1.251 59 Y CB 0.120 38.581 38.460 0.003 0.000 1.379 59 Y HN 0.108 nan 8.280 nan 0.000 0.569 60 G N 2.350 111.269 108.800 0.199 0.000 3.757 60 G HA2 -0.396 3.590 3.960 0.043 0.000 0.215 60 G HA3 -0.396 3.590 3.960 0.043 0.000 0.215 60 G C 0.836 175.733 174.900 -0.005 0.000 1.411 60 G CA 1.135 46.279 45.100 0.072 0.000 0.896 60 G HN 0.692 nan 8.290 nan 0.000 0.581 61 L N -0.636 120.582 121.223 -0.008 0.000 4.668 61 L HA -0.229 4.136 4.340 0.043 0.000 0.439 61 L C 1.081 177.942 176.870 -0.015 0.000 1.120 61 L CA 1.280 56.107 54.840 -0.021 0.000 0.961 61 L CB -1.996 40.010 42.059 -0.088 0.000 1.918 61 L HN 1.572 nan 8.230 nan 0.000 0.926 62 L N 0.022 121.242 121.223 -0.005 0.000 4.054 62 L HA -0.232 4.134 4.340 0.043 0.000 0.475 62 L C 1.155 177.972 176.870 -0.089 0.000 1.166 62 L CA 1.321 56.133 54.840 -0.047 0.000 0.688 62 L CB -0.755 41.274 42.059 -0.050 0.000 1.512 62 L HN 0.750 nan 8.230 nan 0.000 0.799 63 C N 0.447 119.662 119.300 -0.140 0.000 2.608 63 C HA 0.495 4.981 4.460 0.043 0.000 0.407 63 C C 1.323 176.233 174.990 -0.133 0.000 1.322 63 C CA 0.163 59.078 59.018 -0.170 0.000 1.778 63 C CB -0.597 26.815 27.740 -0.546 0.000 2.654 63 C HN 1.019 nan 8.230 nan 0.000 0.622 64 G N 2.930 111.721 108.800 -0.016 0.000 2.733 64 G HA2 0.557 4.543 3.960 0.043 0.000 0.288 64 G HA3 0.557 4.543 3.960 0.043 0.000 0.288 64 G C -0.558 174.328 174.900 -0.023 0.000 1.373 64 G CA -0.036 44.941 45.100 -0.205 0.000 0.895 64 G HN 1.419 nan 8.290 nan 0.000 0.479 65 S N -0.805 114.854 115.700 -0.068 0.000 2.631 65 S HA 0.037 4.532 4.470 0.043 0.000 0.311 65 S C 1.253 175.921 174.600 0.112 0.000 1.254 65 S CA 2.077 60.290 58.200 0.022 0.000 1.039 65 S CB -0.010 63.185 63.200 -0.010 0.000 0.753 65 S HN 1.613 nan 8.310 nan 0.000 0.494 66 D N 2.147 122.606 120.400 0.097 0.000 2.580 66 D HA -0.172 4.494 4.640 0.043 0.000 0.203 66 D C 0.453 176.835 176.300 0.137 0.000 1.389 66 D CA 2.715 56.780 54.000 0.108 0.000 1.843 66 D CB -1.753 39.117 40.800 0.116 0.000 1.380 66 D HN 1.995 nan 8.370 nan 0.000 0.551 67 G N 0.156 109.049 108.800 0.155 0.000 2.689 67 G HA2 0.268 4.253 3.960 0.043 0.000 0.273 67 G HA3 0.268 4.253 3.960 0.043 0.000 0.273 67 G C -0.732 174.311 174.900 0.237 0.000 1.062 67 G CA 0.297 45.523 45.100 0.211 0.000 1.279 67 G HN 1.104 nan 8.290 nan 0.000 0.547 68 L N 2.020 123.288 121.223 0.075 0.000 2.672 68 L HA 0.607 4.973 4.340 0.043 0.000 0.256 68 L C -2.287 174.558 176.870 -0.043 0.000 0.946 68 L CA -1.851 52.994 54.840 0.007 0.000 0.889 68 L CB 2.239 44.323 42.059 0.041 0.000 1.441 68 L HN 0.058 nan 8.230 nan 0.000 0.418 69 P HA 0.012 nan 4.420 nan 0.000 0.253 69 P C -0.535 176.716 177.300 -0.081 0.000 1.170 69 P CA 0.252 63.295 63.100 -0.094 0.000 0.806 69 P CB -0.146 31.490 31.700 -0.105 0.000 0.775 70 H N 2.597 121.605 119.070 -0.103 0.000 2.727 70 H HA 0.159 4.741 4.556 0.043 0.000 0.312 70 H C 0.675 175.964 175.328 -0.065 0.000 1.204 70 H CA -0.798 55.204 56.048 -0.076 0.000 1.122 70 H CB -0.894 28.823 29.762 -0.075 0.000 1.453 70 H HN 0.242 nan 8.280 nan 0.000 0.514 71 L N 1.959 123.186 121.223 0.006 0.000 3.257 71 L HA -0.180 4.186 4.340 0.043 0.000 0.317 71 L C -0.641 176.269 176.870 0.066 0.000 0.906 71 L CA 0.728 55.577 54.840 0.015 0.000 1.032 71 L CB -0.952 41.105 42.059 -0.003 0.000 1.616 71 L HN 0.301 nan 8.230 nan 0.000 0.447 72 I N 3.370 123.965 120.570 0.043 0.000 2.478 72 I HA 0.639 4.834 4.170 0.043 0.000 0.287 72 I C -0.488 175.615 176.117 -0.023 0.000 1.042 72 I CA -0.688 60.646 61.300 0.057 0.000 1.067 72 I CB 1.747 39.752 38.000 0.009 0.000 1.233 72 I HN 0.017 nan 8.210 nan 0.000 0.431 73 V N 4.167 124.105 119.914 0.040 0.000 2.667 73 V HA 0.759 4.905 4.120 0.043 0.000 0.308 73 V C 0.625 176.661 176.094 -0.097 0.000 1.048 73 V CA 0.227 62.348 62.300 -0.299 0.000 0.928 73 V CB 1.799 32.983 31.823 -1.065 0.000 1.004 73 V HN 1.017 nan 8.190 nan 0.000 0.444 74 S N 0.242 115.887 115.700 -0.092 0.000 2.631 74 S HA 0.316 4.811 4.470 0.043 0.000 0.248 74 S C 0.776 175.405 174.600 0.048 0.000 0.949 74 S CA 0.772 58.997 58.200 0.041 0.000 1.470 74 S CB 0.326 63.555 63.200 0.048 0.000 1.248 74 S HN 2.358 nan 8.310 nan 0.000 0.662 75 G N 2.437 111.276 108.800 0.064 0.000 2.288 75 G HA2 -0.037 3.949 3.960 0.043 0.000 0.205 75 G HA3 -0.037 3.949 3.960 0.043 0.000 0.205 75 G C -0.644 174.498 174.900 0.404 0.000 1.071 75 G CA 0.040 45.302 45.100 0.270 0.000 0.788 75 G HN 0.981 nan 8.290 nan 0.000 0.491 76 D N -0.556 119.915 120.400 0.119 0.000 2.450 76 D HA 0.611 5.277 4.640 0.043 0.000 0.238 76 D C 0.483 176.281 176.300 -0.837 0.000 1.020 76 D CA -0.664 53.334 54.000 -0.003 0.000 1.010 76 D CB 0.847 41.624 40.800 -0.038 0.000 1.342 76 D HN 0.140 nan 8.370 nan 0.000 0.530 77 Q N -0.011 119.429 119.800 -0.599 0.000 1.987 77 Q HA -0.286 4.079 4.340 0.043 0.000 0.339 77 Q C 1.069 175.620 176.000 -2.415 0.000 1.153 77 Q CA 1.348 56.539 55.803 -1.020 0.000 0.343 77 Q CB -0.252 28.302 28.738 -0.306 0.000 4.019 77 Q HN 0.624 nan 8.270 nan 0.000 0.504 78 R N -0.375 119.122 120.500 -1.673 0.000 2.279 78 R HA -0.307 4.059 4.340 0.043 0.000 0.264 78 R C 1.812 177.612 176.300 -0.833 0.000 1.138 78 R CA 2.537 57.972 56.100 -1.108 0.000 0.981 78 R CB -0.706 29.232 30.300 -0.603 0.000 0.909 78 R HN 0.742 nan 8.270 nan 0.000 0.462 79 H N -1.020 117.661 119.070 -0.649 0.000 2.400 79 H HA -0.193 4.388 4.556 0.043 0.000 0.295 79 H C 0.402 175.562 175.328 -0.280 0.000 1.118 79 H CA 1.310 57.122 56.048 -0.394 0.000 1.256 79 H CB -0.576 28.969 29.762 -0.362 0.000 1.365 79 H HN 0.380 nan 8.280 nan 0.000 0.502 80 W N 1.493 122.790 121.300 -0.005 0.000 1.047 80 W HA 0.001 4.687 4.660 0.043 0.000 0.564 80 W C 0.659 177.086 176.519 -0.154 0.000 0.562 80 W CA 0.572 57.855 57.345 -0.103 0.000 2.739 80 W CB -1.110 28.306 29.460 -0.073 0.000 0.664 80 W HN 0.537 nan 8.180 nan 0.000 0.171 81 G N -0.834 107.942 108.800 -0.040 0.000 3.942 81 G HA2 -0.180 3.805 3.960 0.043 0.000 0.219 81 G HA3 -0.180 3.805 3.960 0.043 0.000 0.219 81 G C 0.774 175.634 174.900 -0.066 0.000 0.869 81 G CA -0.352 44.720 45.100 -0.047 0.000 0.851 81 G HN 0.285 nan 8.290 nan 0.000 0.560 82 E N -0.331 119.823 120.200 -0.076 0.000 2.333 82 E HA -0.106 4.269 4.350 0.043 0.000 0.200 82 E C 1.639 178.282 176.600 0.072 0.000 1.010 82 E CA 1.723 58.112 56.400 -0.018 0.000 0.841 82 E CB -0.153 29.547 29.700 -0.001 0.000 0.757 82 E HN 0.758 nan 8.360 nan 0.000 0.508 83 F N -3.343 116.622 119.950 0.024 0.000 2.880 83 F HA 0.267 4.819 4.527 0.042 0.000 0.346 83 F C 1.225 177.054 175.800 0.048 0.000 1.054 83 F CA -0.345 57.669 58.000 0.023 0.000 1.151 83 F CB 0.193 39.194 39.000 0.002 0.000 1.066 83 F HN -0.167 nan 8.300 nan 0.000 0.566 84 I N 1.772 122.237 120.570 -0.175 0.000 2.556 84 I HA -0.068 4.127 4.170 0.043 0.000 0.251 84 I C 2.623 178.749 176.117 0.015 0.000 1.105 84 I CA 1.889 63.151 61.300 -0.064 0.000 1.436 84 I CB -1.193 36.692 38.000 -0.192 0.000 1.139 84 I HN 0.313 nan 8.210 nan 0.000 0.438 85 T N 0.532 115.090 114.554 0.008 0.000 2.721 85 T HA -0.068 4.307 4.350 0.043 0.000 0.268 85 T C -1.130 173.604 174.700 0.057 0.000 1.038 85 T CA 0.878 62.998 62.100 0.032 0.000 1.145 85 T CB -1.947 66.949 68.868 0.045 0.000 0.858 85 T HN 0.214 nan 8.240 nan 0.000 0.459 86 P HA 0.502 nan 4.420 nan 0.000 0.209 86 P C 0.407 177.811 177.300 0.174 0.000 1.872 86 P CA -0.296 62.875 63.100 0.118 0.000 1.020 86 P CB 0.581 32.349 31.700 0.112 0.000 1.813 87 G N 0.853 109.759 108.800 0.177 0.000 2.633 87 G HA2 0.035 4.021 3.960 0.043 0.000 0.198 87 G HA3 0.035 4.021 3.960 0.043 0.000 0.198 87 G C 0.948 175.991 174.900 0.239 0.000 1.198 87 G CA 0.144 45.406 45.100 0.269 0.000 0.685 87 G HN 0.327 nan 8.290 nan 0.000 0.868 88 I N 0.620 121.266 120.570 0.126 0.000 2.094 88 I HA 0.050 4.246 4.170 0.043 0.000 0.234 88 I C 2.390 178.546 176.117 0.065 0.000 1.063 88 I CA 1.449 62.781 61.300 0.053 0.000 1.328 88 I CB -0.822 37.150 38.000 -0.047 0.000 1.058 88 I HN 0.090 nan 8.210 nan 0.000 0.400 89 L N 0.977 122.253 121.223 0.088 0.000 2.077 89 L HA -0.341 4.025 4.340 0.043 0.000 0.231 89 L C 2.346 179.281 176.870 0.109 0.000 1.100 89 L CA 2.856 57.792 54.840 0.160 0.000 0.819 89 L CB -1.689 40.491 42.059 0.201 0.000 0.913 89 L HN 0.607 nan 8.230 nan 0.000 0.446 90 F N -0.182 119.801 119.950 0.054 0.000 2.032 90 F HA -0.314 4.240 4.527 0.046 0.000 0.297 90 F C 2.066 177.838 175.800 -0.047 0.000 1.125 90 F CA 2.514 60.521 58.000 0.012 0.000 1.202 90 F CB -1.070 37.945 39.000 0.026 0.000 0.958 90 F HN 0.203 nan 8.300 nan 0.000 0.491 91 L N -0.813 119.781 121.223 -1.048 0.000 1.976 91 L HA -0.329 4.036 4.340 0.043 0.000 0.223 91 L C 2.515 179.044 176.870 -0.569 0.000 1.081 91 L CA 2.355 56.640 54.840 -0.926 0.000 0.784 91 L CB -1.833 40.011 42.059 -0.358 0.000 0.896 91 L HN 0.356 nan 8.230 nan 0.000 0.438 92 Y N 0.653 120.653 120.300 -0.501 0.000 2.014 92 Y HA -0.330 4.244 4.550 0.041 0.000 0.272 92 Y C 2.523 177.518 175.900 -1.509 0.000 1.164 92 Y CA 1.862 59.648 58.100 -0.523 0.000 1.114 92 Y CB -0.566 37.683 38.460 -0.350 0.000 0.961 92 Y HN -0.016 nan 8.280 nan 0.000 0.489 93 I N 0.138 120.088 120.570 -1.033 0.000 2.399 93 I HA -0.283 3.913 4.170 0.043 0.000 0.254 93 I C 2.086 177.878 176.117 -0.541 0.000 1.146 93 I CA 1.308 62.216 61.300 -0.654 0.000 1.412 93 I CB -0.806 37.265 38.000 0.119 0.000 1.076 93 I HN 0.413 nan 8.210 nan 0.000 0.432 94 A N -0.435 121.965 122.820 -0.700 0.000 3.129 94 A HA 0.281 4.627 4.320 0.043 0.000 0.200 94 A C 2.256 179.555 177.584 -0.475 0.000 1.924 94 A CA 0.483 52.306 52.037 -0.357 0.000 0.781 94 A CB -1.667 17.178 19.000 -0.258 0.000 1.283 94 A HN 0.325 nan 8.150 nan 0.000 0.467 95 G N -0.836 107.746 108.800 -0.363 0.000 2.689 95 G HA2 -0.249 3.737 3.960 0.043 0.000 0.216 95 G HA3 -0.249 3.737 3.960 0.043 0.000 0.216 95 G C 0.958 175.675 174.900 -0.305 0.000 1.119 95 G CA 1.407 46.402 45.100 -0.174 0.000 0.732 95 G HN 0.849 nan 8.290 nan 0.000 0.576 96 W N -0.186 120.555 121.300 -0.932 0.000 2.942 96 W HA 0.348 5.031 4.660 0.039 0.000 0.263 96 W C 1.605 177.894 176.519 -0.384 0.000 1.296 96 W CA -0.838 55.862 57.345 -1.075 0.000 1.504 96 W CB -0.954 27.413 29.460 -1.821 0.000 1.096 96 W HN 0.204 nan 8.180 nan 0.000 0.639 97 I N 1.994 122.929 120.570 0.609 0.000 2.286 97 I HA -0.140 4.055 4.170 0.043 0.000 0.248 97 I C 2.715 178.946 176.117 0.190 0.000 1.115 97 I CA 1.849 63.289 61.300 0.234 0.000 1.392 97 I CB -1.232 36.895 38.000 0.211 0.000 1.065 97 I HN 0.141 nan 8.210 nan 0.000 0.418 98 G N 0.283 109.213 108.800 0.217 0.000 2.442 98 G HA2 -0.243 3.742 3.960 0.043 0.000 0.219 98 G HA3 -0.243 3.742 3.960 0.043 0.000 0.219 98 G C 1.525 176.657 174.900 0.387 0.000 1.141 98 G CA 0.299 45.568 45.100 0.281 0.000 0.763 98 G HN 0.443 nan 8.290 nan 0.000 0.554 99 W N 0.576 121.862 121.300 -0.024 0.000 2.380 99 W HA -0.168 4.514 4.660 0.037 0.000 0.317 99 W C 2.668 179.195 176.519 0.013 0.000 1.196 99 W CA 1.357 58.697 57.345 -0.008 0.000 1.307 99 W CB -0.403 29.026 29.460 -0.050 0.000 1.157 99 W HN 0.100 nan 8.180 nan 0.000 0.483 100 V N 0.819 120.864 119.914 0.219 0.000 2.250 100 V HA -0.309 3.837 4.120 0.043 0.000 0.250 100 V C 2.469 178.646 176.094 0.138 0.000 1.060 100 V CA 2.266 64.640 62.300 0.123 0.000 1.030 100 V CB -2.092 29.761 31.823 0.051 0.000 0.643 100 V HN 0.348 nan 8.190 nan 0.000 0.445 101 G N 0.555 109.435 108.800 0.133 0.000 2.529 101 G HA2 -0.369 3.617 3.960 0.043 0.000 0.219 101 G HA3 -0.369 3.617 3.960 0.043 0.000 0.219 101 G C 1.689 176.639 174.900 0.083 0.000 1.177 101 G CA 1.431 46.608 45.100 0.128 0.000 0.773 101 G HN 0.516 nan 8.290 nan 0.000 0.573 102 R N 0.440 120.936 120.500 -0.006 0.000 2.082 102 R HA -0.030 4.336 4.340 0.043 0.000 0.228 102 R C 2.546 178.773 176.300 -0.122 0.000 1.140 102 R CA 2.175 58.193 56.100 -0.137 0.000 0.920 102 R CB -1.300 28.776 30.300 -0.374 0.000 0.828 102 R HN 0.273 nan 8.270 nan 0.000 0.430 103 S N -0.079 115.539 115.700 -0.136 0.000 2.447 103 S HA -0.138 4.358 4.470 0.043 0.000 0.233 103 S C 1.688 176.281 174.600 -0.011 0.000 1.006 103 S CA 0.857 58.998 58.200 -0.099 0.000 0.957 103 S CB -0.495 62.655 63.200 -0.084 0.000 0.773 103 S HN 0.511 nan 8.310 nan 0.000 0.507 104 Y N 1.811 122.078 120.300 -0.055 0.000 2.049 104 Y HA -0.132 4.443 4.550 0.043 0.000 0.277 104 Y C 1.861 177.737 175.900 -0.040 0.000 1.143 104 Y CA 1.555 59.633 58.100 -0.036 0.000 1.115 104 Y CB -0.983 37.464 38.460 -0.021 0.000 0.975 104 Y HN 0.186 nan 8.280 nan 0.000 0.487 105 L N 0.708 121.755 121.223 -0.292 0.000 1.941 105 L HA -0.272 4.094 4.340 0.043 0.000 0.224 105 L C 2.222 178.947 176.870 -0.242 0.000 1.081 105 L CA 1.663 56.320 54.840 -0.305 0.000 0.784 105 L CB -1.610 40.373 42.059 -0.127 0.000 0.894 105 L HN 0.338 nan 8.230 nan 0.000 0.436 106 I N -0.099 120.371 120.570 -0.167 0.000 3.149 106 I HA -0.247 3.949 4.170 0.043 0.000 0.286 106 I C 2.095 178.133 176.117 -0.132 0.000 1.312 106 I CA 1.280 62.495 61.300 -0.142 0.000 1.397 106 I CB -2.516 35.397 38.000 -0.145 0.000 1.075 106 I HN 0.296 nan 8.210 nan 0.000 0.524 107 A N 0.087 122.804 122.820 -0.171 0.000 2.085 107 A HA 0.172 4.518 4.320 0.043 0.000 0.208 107 A C 1.589 179.067 177.584 -0.176 0.000 1.191 107 A CA -0.009 51.940 52.037 -0.148 0.000 0.799 107 A CB 0.061 18.985 19.000 -0.127 0.000 0.877 107 A HN 0.195 nan 8.150 nan 0.000 0.473 108 I N 0.877 121.292 120.570 -0.259 0.000 3.607 108 I HA 0.064 4.260 4.170 0.043 0.000 0.303 108 I C 1.127 177.160 176.117 -0.141 0.000 1.261 108 I CA 0.716 61.874 61.300 -0.238 0.000 1.215 108 I CB -1.704 36.088 38.000 -0.347 0.000 1.043 108 I HN 0.398 nan 8.210 nan 0.000 0.465 109 R N -0.997 119.437 120.500 -0.109 0.000 2.612 109 R HA 0.197 4.563 4.340 0.043 0.000 0.260 109 R C 0.325 176.593 176.300 -0.054 0.000 0.943 109 R CA -0.362 55.696 56.100 -0.070 0.000 1.036 109 R CB 0.772 31.036 30.300 -0.060 0.000 1.520 109 R HN 0.093 nan 8.270 nan 0.000 0.563 110 D N 1.357 121.720 120.400 -0.062 0.000 2.229 110 D HA 0.029 4.695 4.640 0.043 0.000 0.249 110 D C 0.705 176.980 176.300 -0.043 0.000 1.027 110 D CA 0.162 54.135 54.000 -0.044 0.000 0.923 110 D CB 1.044 41.819 40.800 -0.042 0.000 1.174 110 D HN 0.056 nan 8.370 nan 0.000 0.443 111 E N 1.410 121.593 120.200 -0.027 0.000 3.562 111 E HA -0.387 3.989 4.350 0.043 0.000 0.298 111 E C -0.065 176.522 176.600 -0.022 0.000 0.830 111 E CA 2.032 58.419 56.400 -0.021 0.000 1.013 111 E CB -0.531 29.158 29.700 -0.019 0.000 1.510 111 E HN 0.843 nan 8.360 nan 0.000 0.463 112 K N -1.714 118.670 120.400 -0.026 0.000 8.519 112 K HA -0.126 4.219 4.320 0.043 0.000 0.264 112 K C 0.243 176.826 176.600 -0.029 0.000 1.483 112 K CA 1.228 57.501 56.287 -0.023 0.000 1.124 112 K CB -1.114 31.377 32.500 -0.015 0.000 0.449 112 K HN 0.083 nan 8.250 nan 0.000 0.607 113 K N 2.977 123.362 120.400 -0.025 0.000 2.234 113 K HA 0.370 4.716 4.320 0.043 0.000 0.277 113 K C -2.527 174.056 176.600 -0.028 0.000 1.038 113 K CA -1.766 54.507 56.287 -0.024 0.000 0.888 113 K CB 1.349 33.840 32.500 -0.015 0.000 1.091 113 K HN 0.126 nan 8.250 nan 0.000 0.467 114 P HA 0.482 nan 4.420 nan 0.000 0.321 114 P C -0.383 176.898 177.300 -0.032 0.000 1.277 114 P CA -0.243 62.829 63.100 -0.045 0.000 0.839 114 P CB 1.454 33.120 31.700 -0.057 0.000 1.352 115 T N -1.639 112.892 114.554 -0.038 0.000 14.227 115 T HA -0.263 4.113 4.350 0.043 0.000 0.418 115 T C 1.264 175.967 174.700 0.004 0.000 1.441 115 T CA 1.215 63.304 62.100 -0.017 0.000 2.326 115 T CB -2.136 66.726 68.868 -0.009 0.000 2.752 115 T HN 0.721 nan 8.240 nan 0.000 0.175 116 Q N 1.038 120.847 119.800 0.015 0.000 2.336 116 Q HA -0.279 4.086 4.340 0.043 0.000 0.218 116 Q C 1.254 177.276 176.000 0.036 0.000 1.011 116 Q CA 2.426 58.246 55.803 0.028 0.000 0.949 116 Q CB -0.262 28.487 28.738 0.018 0.000 0.965 116 Q HN 0.429 nan 8.270 nan 0.000 0.419 117 K N 0.472 120.883 120.400 0.018 0.000 2.985 117 K HA -0.154 4.192 4.320 0.043 0.000 0.245 117 K C 0.130 176.748 176.600 0.031 0.000 0.838 117 K CA 0.997 57.292 56.287 0.013 0.000 1.027 117 K CB -0.123 32.363 32.500 -0.024 0.000 0.890 117 K HN 0.460 nan 8.250 nan 0.000 0.455 118 E N -1.638 118.620 120.200 0.096 0.000 2.560 118 E HA 0.018 4.393 4.350 0.043 0.000 0.190 118 E C 0.817 177.522 176.600 0.176 0.000 0.956 118 E CA 0.070 56.585 56.400 0.193 0.000 1.515 118 E CB 0.232 29.997 29.700 0.107 0.000 1.930 118 E HN 0.083 nan 8.360 nan 0.000 0.939 119 I N 0.821 121.450 120.570 0.098 0.000 3.039 119 I HA 0.115 4.311 4.170 0.043 0.000 0.270 119 I C 0.761 176.907 176.117 0.048 0.000 1.150 119 I CA 0.436 61.771 61.300 0.059 0.000 1.448 119 I CB 0.549 38.572 38.000 0.037 0.000 1.197 119 I HN -0.070 nan 8.210 nan 0.000 0.450 120 I N 1.816 122.418 120.570 0.053 0.000 2.363 120 I HA 0.055 4.251 4.170 0.043 0.000 0.292 120 I C 0.936 177.106 176.117 0.088 0.000 1.075 120 I CA 0.296 61.625 61.300 0.047 0.000 1.333 120 I CB 0.630 38.650 38.000 0.034 0.000 1.415 120 I HN 0.125 nan 8.210 nan 0.000 0.502 121 I N 3.601 124.209 120.570 0.062 0.000 3.578 121 I HA 0.020 4.216 4.170 0.043 0.000 0.295 121 I C -0.183 176.007 176.117 0.122 0.000 1.280 121 I CA -0.090 61.254 61.300 0.074 0.000 1.347 121 I CB -0.550 37.378 38.000 -0.121 0.000 1.051 121 I HN 0.518 nan 8.210 nan 0.000 0.460 122 D N 1.445 121.894 120.400 0.081 0.000 2.927 122 D HA -0.138 4.528 4.640 0.043 0.000 0.236 122 D C 0.044 176.367 176.300 0.037 0.000 1.163 122 D CA 0.289 54.330 54.000 0.067 0.000 0.801 122 D CB -1.606 39.256 40.800 0.104 0.000 0.975 122 D HN 0.000 nan 8.370 nan 0.000 0.413 123 V N 1.416 121.327 119.914 -0.005 0.000 3.145 123 V HA -0.182 3.964 4.120 0.043 0.000 0.276 123 V C -0.260 175.807 176.094 -0.045 0.000 1.055 123 V CA 0.829 63.104 62.300 -0.042 0.000 1.199 123 V CB 0.010 31.806 31.823 -0.045 0.000 0.758 123 V HN 0.403 nan 8.190 nan 0.000 0.418 124 P HA 0.077 nan 4.420 nan 0.000 0.241 124 P C 0.036 177.315 177.300 -0.034 0.000 1.191 124 P CA 0.738 63.810 63.100 -0.046 0.000 0.771 124 P CB 0.420 31.916 31.700 -0.340 0.000 0.929 125 L N -2.203 118.976 121.223 -0.074 0.000 2.465 125 L HA 0.707 5.073 4.340 0.043 0.000 0.257 125 L C 0.259 177.065 176.870 -0.107 0.000 0.988 125 L CA -0.644 54.150 54.840 -0.078 0.000 0.827 125 L CB 1.996 43.997 42.059 -0.097 0.000 1.397 125 L HN -0.239 nan 8.230 nan 0.000 0.410 126 A N 0.542 123.278 122.820 -0.142 0.000 2.422 126 A HA 0.143 4.489 4.320 0.043 0.000 0.219 126 A C 0.030 177.249 177.584 -0.608 0.000 2.882 126 A CA 0.616 52.478 52.037 -0.291 0.000 1.556 126 A CB -0.414 18.431 19.000 -0.257 0.000 0.203 126 A HN 0.650 nan 8.150 nan 0.000 0.539 127 S N -1.954 113.545 115.700 -0.335 0.000 2.843 127 S HA 0.561 5.057 4.470 0.043 0.000 0.301 127 S C 1.187 175.824 174.600 0.061 0.000 1.206 127 S CA 1.240 59.287 58.200 -0.256 0.000 0.875 127 S CB 0.795 63.844 63.200 -0.252 0.000 1.248 127 S HN 1.534 nan 8.310 nan 0.000 0.555 128 S N 0.271 116.046 115.700 0.126 0.000 2.652 128 S HA -0.219 4.276 4.470 0.043 0.000 0.326 128 S C 1.796 176.481 174.600 0.142 0.000 1.305 128 S CA 2.180 60.468 58.200 0.147 0.000 1.109 128 S CB -0.749 62.517 63.200 0.110 0.000 1.096 128 S HN 0.545 nan 8.310 nan 0.000 0.449 129 L N -0.331 120.949 121.223 0.095 0.000 2.083 129 L HA -0.112 4.254 4.340 0.043 0.000 0.209 129 L C 2.034 178.963 176.870 0.098 0.000 1.083 129 L CA 1.651 56.547 54.840 0.093 0.000 0.752 129 L CB -1.146 40.954 42.059 0.068 0.000 0.899 129 L HN 0.424 nan 8.230 nan 0.000 0.433 130 L N -2.896 118.379 121.223 0.087 0.000 2.488 130 L HA 0.106 4.472 4.340 0.043 0.000 0.186 130 L C 1.645 178.585 176.870 0.117 0.000 1.124 130 L CA 0.606 55.478 54.840 0.053 0.000 0.838 130 L CB -1.535 40.560 42.059 0.062 0.000 1.107 130 L HN -0.172 nan 8.230 nan 0.000 0.494 131 F N 1.798 121.694 119.950 -0.090 0.000 2.704 131 F HA -0.035 4.516 4.527 0.039 0.000 0.297 131 F C 2.157 177.972 175.800 0.024 0.000 1.305 131 F CA 0.638 58.600 58.000 -0.063 0.000 1.461 131 F CB -0.878 38.074 39.000 -0.081 0.000 1.115 131 F HN 0.123 nan 8.300 nan 0.000 0.580 132 R N -0.834 119.778 120.500 0.186 0.000 2.250 132 R HA 0.116 4.482 4.340 0.043 0.000 0.194 132 R C 2.484 178.869 176.300 0.142 0.000 0.927 132 R CA 0.683 56.914 56.100 0.218 0.000 1.052 132 R CB -0.293 30.180 30.300 0.288 0.000 1.055 132 R HN 0.362 nan 8.270 nan 0.000 0.537 133 G N 1.464 110.225 108.800 -0.065 0.000 2.574 133 G HA2 -0.381 3.604 3.960 0.043 0.000 0.220 133 G HA3 -0.381 3.604 3.960 0.043 0.000 0.220 133 G C 1.132 175.923 174.900 -0.182 0.000 1.173 133 G CA 1.160 46.003 45.100 -0.427 0.000 0.772 133 G HN 0.376 nan 8.290 nan 0.000 0.585 134 F N 1.977 121.783 119.950 -0.238 0.000 2.100 134 F HA -0.258 4.292 4.527 0.039 0.000 0.293 134 F C 1.884 177.995 175.800 0.519 0.000 1.137 134 F CA 2.253 60.322 58.000 0.114 0.000 1.252 134 F CB -0.477 38.472 39.000 -0.086 0.000 0.934 134 F HN 0.200 nan 8.300 nan 0.000 0.524 135 S N 0.685 116.719 115.700 0.557 0.000 2.512 135 S HA 0.223 4.719 4.470 0.043 0.000 0.291 135 S C 0.186 175.060 174.600 0.455 0.000 1.151 135 S CA -0.362 58.093 58.200 0.426 0.000 1.120 135 S CB -0.349 63.081 63.200 0.383 0.000 1.029 135 S HN 0.510 nan 8.310 nan 0.000 0.485 136 W N 3.450 124.739 121.300 -0.018 0.000 3.798 136 W HA 0.472 5.153 4.660 0.035 0.000 0.219 136 W C -2.545 173.938 176.519 -0.059 0.000 1.353 136 W CA -0.556 56.708 57.345 -0.135 0.000 2.514 136 W CB -2.143 27.019 29.460 -0.496 0.000 1.337 136 W HN 0.301 nan 8.180 nan 0.000 0.595 137 P HA -0.020 nan 4.420 nan 0.000 0.281 137 P C 1.408 178.342 177.300 -0.610 0.000 1.274 137 P CA 1.814 64.644 63.100 -0.449 0.000 0.794 137 P CB 0.444 31.673 31.700 -0.785 0.000 1.201 138 V N -4.228 114.904 119.914 -1.303 0.000 1.619 138 V HA -0.396 3.750 4.120 0.043 0.000 0.029 138 V C 1.412 177.295 176.094 -0.353 0.000 0.465 138 V CA 2.275 64.046 62.300 -0.882 0.000 1.497 138 V CB -2.902 28.513 31.823 -0.680 0.000 1.777 138 V HN 0.654 nan 8.190 nan 0.000 0.728 139 A N -0.677 122.004 122.820 -0.231 0.000 1.942 139 A HA 0.771 5.117 4.320 0.043 0.000 0.209 139 A C 2.039 179.650 177.584 0.044 0.000 1.214 139 A CA 1.385 53.382 52.037 -0.067 0.000 0.686 139 A CB 0.047 19.024 19.000 -0.039 0.000 0.871 139 A HN 1.898 nan 8.150 nan 0.000 0.460 140 A N -1.441 121.439 122.820 0.100 0.000 2.716 140 A HA 0.340 4.686 4.320 0.043 0.000 0.252 140 A C 1.243 179.039 177.584 0.353 0.000 1.144 140 A CA 0.348 52.519 52.037 0.224 0.000 0.995 140 A CB -0.979 18.153 19.000 0.220 0.000 1.252 140 A HN 0.736 nan 8.150 nan 0.000 0.593 141 Y N 1.679 122.009 120.300 0.049 0.000 2.193 141 Y HA -0.230 4.343 4.550 0.038 0.000 0.285 141 Y C 1.661 177.645 175.900 0.140 0.000 1.166 141 Y CA 1.216 59.345 58.100 0.049 0.000 1.181 141 Y CB -0.451 37.944 38.460 -0.107 0.000 0.976 141 Y HN 0.342 nan 8.280 nan 0.000 0.520 142 R N 2.207 122.835 120.500 0.213 0.000 4.218 142 R HA -0.074 4.291 4.340 0.043 0.000 0.208 142 R C 0.678 177.076 176.300 0.163 0.000 2.100 142 R CA 0.903 57.012 56.100 0.016 0.000 1.727 142 R CB -0.495 29.831 30.300 0.043 0.000 1.186 142 R HN 0.558 nan 8.270 nan 0.000 0.645 143 E N 1.203 121.561 120.200 0.265 0.000 2.216 143 E HA -0.101 4.275 4.350 0.043 0.000 0.192 143 E C 1.521 178.239 176.600 0.197 0.000 0.988 143 E CA 0.472 57.042 56.400 0.283 0.000 0.834 143 E CB -0.098 29.905 29.700 0.506 0.000 0.772 143 E HN 0.516 nan 8.360 nan 0.000 0.479 144 L N 0.070 121.409 121.223 0.192 0.000 1.950 144 L HA -0.201 4.165 4.340 0.043 0.000 0.233 144 L C 1.435 178.320 176.870 0.024 0.000 1.090 144 L CA 1.688 56.577 54.840 0.081 0.000 0.809 144 L CB -0.362 41.687 42.059 -0.017 0.000 0.905 144 L HN 0.243 nan 8.230 nan 0.000 0.439 145 L N 0.378 121.589 121.223 -0.020 0.000 2.922 145 L HA 0.082 4.447 4.340 0.043 0.000 0.244 145 L C 0.330 177.203 176.870 0.005 0.000 1.324 145 L CA -0.134 54.691 54.840 -0.025 0.000 1.172 145 L CB -0.765 41.253 42.059 -0.068 0.000 1.545 145 L HN 0.356 nan 8.230 nan 0.000 0.438 146 N N -0.349 118.364 118.700 0.021 0.000 2.428 146 N HA 0.206 4.972 4.740 0.043 0.000 0.128 146 N C 1.420 176.944 175.510 0.023 0.000 1.854 146 N CA 0.496 53.562 53.050 0.026 0.000 1.300 146 N CB -0.366 38.144 38.487 0.039 0.000 1.176 146 N HN 0.000 nan 8.380 nan 0.000 0.407 147 G N 0.723 109.541 108.800 0.031 0.000 2.511 147 G HA2 -0.088 3.898 3.960 0.043 0.000 0.217 147 G HA3 -0.088 3.898 3.960 0.043 0.000 0.217 147 G C 1.034 175.942 174.900 0.013 0.000 1.133 147 G CA 0.528 45.644 45.100 0.027 0.000 0.792 147 G HN 0.351 nan 8.290 nan 0.000 0.539 148 E N -0.844 119.362 120.200 0.010 0.000 2.299 148 E HA 0.126 4.501 4.350 0.043 0.000 0.193 148 E C -0.389 176.194 176.600 -0.029 0.000 0.998 148 E CA 0.368 56.758 56.400 -0.016 0.000 0.851 148 E CB 0.220 29.911 29.700 -0.015 0.000 0.795 148 E HN 0.288 nan 8.360 nan 0.000 0.492 149 L N 0.508 121.724 121.223 -0.012 0.000 2.628 149 L HA 0.144 4.510 4.340 0.043 0.000 0.258 149 L C -0.387 176.477 176.870 -0.010 0.000 1.027 149 L CA -0.584 54.245 54.840 -0.018 0.000 0.910 149 L CB 1.447 43.498 42.059 -0.012 0.000 1.157 149 L HN -0.221 nan 8.230 nan 0.000 0.452 150 V N -1.104 118.803 119.914 -0.012 0.000 2.673 150 V HA 0.244 4.390 4.120 0.043 0.000 0.303 150 V C 0.465 176.542 176.094 -0.027 0.000 1.046 150 V CA -0.109 62.177 62.300 -0.025 0.000 1.126 150 V CB 0.427 32.240 31.823 -0.016 0.000 0.934 150 V HN 0.892 nan 8.190 nan 0.000 0.487 151 D N 1.340 121.704 120.400 -0.060 0.000 2.746 151 D HA -0.228 4.438 4.640 0.043 0.000 0.236 151 D C 0.356 176.580 176.300 -0.126 0.000 1.129 151 D CA 1.016 54.949 54.000 -0.112 0.000 0.691 151 D CB -1.697 39.047 40.800 -0.093 0.000 1.077 151 D HN 1.018 nan 8.370 nan 0.000 0.432 152 N N 0.834 119.483 118.700 -0.086 0.000 2.664 152 N HA -0.244 4.522 4.740 0.043 0.000 0.296 152 N C 0.816 176.300 175.510 -0.043 0.000 1.153 152 N CA 1.660 54.702 53.050 -0.013 0.000 0.765 152 N CB -0.311 38.200 38.487 0.040 0.000 0.962 152 N HN 0.799 nan 8.380 nan 0.000 0.564 153 N N 1.077 119.726 118.700 -0.085 0.000 2.707 153 N HA -0.021 4.745 4.740 0.043 0.000 0.330 153 N C 0.431 176.020 175.510 0.130 0.000 0.667 153 N CA 0.390 53.424 53.050 -0.027 0.000 1.417 153 N CB 0.096 38.512 38.487 -0.118 0.000 1.416 153 N HN 0.123 nan 8.380 nan 0.000 1.551 154 F N 0.000 119.939 119.950 -0.019 0.000 2.286 154 F HA 0.000 4.546 4.527 0.031 0.000 0.279 154 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 154 F CB 0.000 38.991 39.000 -0.014 0.000 1.145 154 F HN 0.000 nan 8.300 nan 0.000 0.574