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 1b1z_1_C DATA FIRST_RESID 3 DATA SEQUENCE DPDPSQLHRS SLVKNLQNIY FLYEGDPVTH ENVKSVDQLL SHDLIYNVSG DATA SEQUENCE PNYDKLKTEL KNQEMATLFK DKNVDIYGVE YYHLcYLCEN AERSAcIYGG DATA SEQUENCE VTNHEGNHLE IPKKIVVKVS IDGIQSLSFD IETNKKMVTA QELDYKVRKY DATA SEQUENCE LTDNKQLYTN GPSKYETGYI KFIPKNKESF WFDFFPEPEF TQSKYLMIYK DATA SEQUENCE DNETLDSNTS QIEVYLTT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 175.978 176.300 -0.537 0.000 2.045 3 D CA 0.000 53.768 54.000 -0.387 0.000 0.868 3 D CB 0.000 40.584 40.800 -0.360 0.000 0.688 4 P HA 0.267 nan 4.420 nan 0.000 0.264 4 P C -0.667 176.288 177.300 -0.575 0.000 1.183 4 P CA 0.200 62.682 63.100 -1.029 0.000 0.763 4 P CB -0.067 30.450 31.700 -1.972 0.000 0.807 5 D N 3.397 123.603 120.400 -0.324 0.000 2.210 5 D HA 0.253 4.893 4.640 -0.000 0.000 0.249 5 D C -1.603 174.587 176.300 -0.184 0.000 1.078 5 D CA -1.786 52.091 54.000 -0.206 0.000 0.875 5 D CB 0.341 41.073 40.800 -0.114 0.000 1.175 5 D HN 0.189 nan 8.370 nan 0.000 0.440 6 P HA -0.244 nan 4.420 nan 0.000 0.218 6 P C 1.996 179.269 177.300 -0.044 0.000 1.150 6 P CA 2.337 65.385 63.100 -0.086 0.000 0.841 6 P CB 0.243 31.911 31.700 -0.054 0.000 0.784 7 S N 0.145 115.822 115.700 -0.039 0.000 2.368 7 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 7 S C 1.754 176.358 174.600 0.006 0.000 1.030 7 S CA 0.980 59.176 58.200 -0.007 0.000 0.999 7 S CB -1.274 61.923 63.200 -0.005 0.000 0.844 7 S HN 0.352 nan 8.310 nan 0.000 0.459 8 Q N 0.764 120.553 119.800 -0.018 0.000 2.228 8 Q HA 0.329 4.669 4.340 -0.000 0.000 0.211 8 Q C -0.113 175.863 176.000 -0.041 0.000 0.890 8 Q CA -0.164 55.639 55.803 -0.000 0.000 0.953 8 Q CB -0.278 28.477 28.738 0.028 0.000 1.053 8 Q HN 0.518 nan 8.270 nan 0.000 0.471 9 L N 2.056 123.259 121.223 -0.033 0.000 2.289 9 L HA 0.376 4.716 4.340 -0.000 0.000 0.285 9 L C -0.189 176.743 176.870 0.103 0.000 1.049 9 L CA -0.880 53.953 54.840 -0.010 0.000 0.804 9 L CB 1.071 43.137 42.059 0.012 0.000 1.195 9 L HN 0.288 nan 8.230 nan 0.000 0.428 10 H N 3.339 122.558 119.070 0.247 0.000 2.929 10 H HA 0.138 4.694 4.556 -0.000 0.000 0.317 10 H C -0.111 175.356 175.328 0.232 0.000 1.031 10 H CA -0.305 55.888 56.048 0.242 0.000 1.466 10 H CB 0.604 30.546 29.762 0.300 0.000 1.482 10 H HN 0.347 nan 8.280 nan 0.000 0.561 11 R N 1.869 122.517 120.500 0.247 0.000 2.267 11 R HA -0.017 4.323 4.340 -0.000 0.000 0.319 11 R C 1.195 177.463 176.300 -0.052 0.000 1.067 11 R CA -0.062 56.090 56.100 0.086 0.000 0.936 11 R CB 0.930 31.267 30.300 0.062 0.000 1.006 11 R HN 0.768 nan 8.270 nan 0.000 0.452 12 S N 1.488 116.983 115.700 -0.341 0.000 2.419 12 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 12 S C 1.808 176.252 174.600 -0.260 0.000 1.016 12 S CA 1.655 59.494 58.200 -0.602 0.000 0.974 12 S CB 0.006 62.426 63.200 -1.299 0.000 0.786 12 S HN 0.682 nan 8.310 nan 0.000 0.492 13 S N 1.002 116.605 115.700 -0.161 0.000 2.453 13 S HA 0.114 4.584 4.470 -0.000 0.000 0.231 13 S C 1.636 176.215 174.600 -0.036 0.000 1.005 13 S CA 0.460 58.610 58.200 -0.083 0.000 0.949 13 S CB -0.516 62.649 63.200 -0.057 0.000 0.774 13 S HN 0.382 nan 8.310 nan 0.000 0.510 14 L N 1.830 123.041 121.223 -0.020 0.000 2.313 14 L HA 0.304 4.644 4.340 -0.000 0.000 0.214 14 L C 0.588 177.477 176.870 0.031 0.000 1.119 14 L CA 0.215 55.063 54.840 0.013 0.000 0.809 14 L CB -0.859 41.219 42.059 0.031 0.000 0.933 14 L HN 0.192 nan 8.230 nan 0.000 0.449 15 V N 1.165 121.091 119.914 0.021 0.000 2.529 15 V HA 0.007 4.127 4.120 -0.000 0.000 0.292 15 V C 0.847 177.009 176.094 0.112 0.000 1.028 15 V CA -0.267 62.078 62.300 0.075 0.000 1.074 15 V CB 0.341 32.190 31.823 0.042 0.000 0.958 15 V HN 0.117 nan 8.190 nan 0.000 0.481 16 K N 4.803 125.300 120.400 0.162 0.000 2.253 16 K HA 0.272 4.592 4.320 -0.000 0.000 0.277 16 K C 0.036 176.748 176.600 0.186 0.000 1.053 16 K CA -0.212 56.152 56.287 0.129 0.000 0.892 16 K CB 0.534 33.086 32.500 0.086 0.000 1.102 16 K HN 0.827 nan 8.250 nan 0.000 0.469 17 N N 2.906 121.699 118.700 0.155 0.000 2.862 17 N HA -0.181 4.559 4.740 -0.000 0.000 0.246 17 N C 0.441 176.138 175.510 0.311 0.000 1.101 17 N CA 0.123 53.276 53.050 0.171 0.000 0.679 17 N CB -0.997 37.530 38.487 0.066 0.000 0.986 17 N HN 0.459 nan 8.380 nan 0.000 0.557 18 L N 1.163 122.532 121.223 0.243 0.000 2.362 18 L HA -0.098 4.242 4.340 -0.000 0.000 0.219 18 L C 2.110 179.099 176.870 0.198 0.000 1.134 18 L CA 1.928 56.898 54.840 0.218 0.000 0.807 18 L CB -0.134 42.003 42.059 0.131 0.000 0.927 18 L HN 0.271 nan 8.230 nan 0.000 0.447 19 Q N -1.392 118.527 119.800 0.197 0.000 2.291 19 Q HA -0.109 4.231 4.340 -0.000 0.000 0.205 19 Q C 1.702 177.924 176.000 0.370 0.000 0.970 19 Q CA 1.207 57.129 55.803 0.198 0.000 0.876 19 Q CB -0.648 28.238 28.738 0.247 0.000 0.935 19 Q HN 0.368 nan 8.270 nan 0.000 0.455 20 N N 0.049 118.986 118.700 0.395 0.000 2.453 20 N HA -0.055 4.685 4.740 -0.000 0.000 0.183 20 N C 0.981 176.692 175.510 0.335 0.000 1.041 20 N CA 0.785 54.080 53.050 0.408 0.000 0.900 20 N CB 0.083 38.749 38.487 0.299 0.000 0.961 20 N HN 0.263 nan 8.380 nan 0.000 0.443 21 I N -0.752 119.934 120.570 0.194 0.000 2.494 21 I HA -0.124 4.046 4.170 -0.000 0.000 0.250 21 I C 1.964 177.995 176.117 -0.144 0.000 1.112 21 I CA 0.450 61.704 61.300 -0.076 0.000 1.438 21 I CB -1.209 36.542 38.000 -0.415 0.000 1.111 21 I HN 0.080 nan 8.210 nan 0.000 0.431 22 Y N 1.942 122.073 120.300 -0.282 0.000 2.151 22 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 22 Y C 2.287 178.086 175.900 -0.169 0.000 1.166 22 Y CA 1.779 59.726 58.100 -0.256 0.000 1.163 22 Y CB -0.833 37.440 38.460 -0.311 0.000 0.974 22 Y HN 0.025 nan 8.280 nan 0.000 0.511 23 F N -0.568 119.357 119.950 -0.043 0.000 2.502 23 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 23 F C 2.000 177.756 175.800 -0.072 0.000 1.111 23 F CA 0.553 58.483 58.000 -0.117 0.000 1.445 23 F CB -0.162 38.872 39.000 0.057 0.000 1.081 23 F HN 0.080 nan 8.300 nan 0.000 0.558 24 L N -1.692 119.573 121.223 0.070 0.000 2.095 24 L HA -0.161 4.179 4.340 -0.000 0.000 0.204 24 L C 1.526 178.299 176.870 -0.162 0.000 1.080 24 L CA 1.288 56.088 54.840 -0.067 0.000 0.759 24 L CB -0.488 41.452 42.059 -0.199 0.000 0.914 24 L HN 0.124 nan 8.230 nan 0.000 0.439 25 Y N -1.096 119.265 120.300 0.101 0.000 2.466 25 Y HA -0.041 4.509 4.550 -0.000 0.000 0.272 25 Y C 2.268 178.191 175.900 0.039 0.000 1.169 25 Y CA 0.133 58.327 58.100 0.158 0.000 1.285 25 Y CB 0.204 38.741 38.460 0.128 0.000 1.078 25 Y HN 0.162 nan 8.280 nan 0.000 0.523 26 E N 0.713 120.890 120.200 -0.040 0.000 2.166 26 E HA 0.108 4.458 4.350 -0.000 0.000 0.192 26 E C 1.599 178.203 176.600 0.007 0.000 0.967 26 E CA 0.705 56.994 56.400 -0.185 0.000 0.840 26 E CB -0.350 28.859 29.700 -0.818 0.000 0.795 26 E HN 0.203 nan 8.360 nan 0.000 0.470 27 G N 0.131 108.971 108.800 0.067 0.000 2.631 27 G HA2 0.105 4.065 3.960 -0.000 0.000 0.271 27 G HA3 0.105 4.065 3.960 -0.000 0.000 0.271 27 G C -0.405 174.597 174.900 0.170 0.000 1.302 27 G CA -0.248 44.924 45.100 0.120 0.000 1.002 27 G HN 0.167 nan 8.290 nan 0.000 0.519 28 D N 0.667 121.126 120.400 0.099 0.000 2.264 28 D HA 0.339 4.979 4.640 -0.000 0.000 0.249 28 D C -1.788 174.429 176.300 -0.138 0.000 1.070 28 D CA -0.591 53.430 54.000 0.036 0.000 0.912 28 D CB 1.594 42.400 40.800 0.009 0.000 1.193 28 D HN 0.119 nan 8.370 nan 0.000 0.427 29 P HA 0.095 nan 4.420 nan 0.000 0.278 29 P C -0.447 176.575 177.300 -0.464 0.000 1.266 29 P CA -0.619 62.103 63.100 -0.630 0.000 0.807 29 P CB 0.930 31.940 31.700 -1.149 0.000 1.094 30 V N 0.752 120.410 119.914 -0.426 0.000 2.432 30 V HA 0.540 4.660 4.120 -0.000 0.000 0.275 30 V C -0.537 175.269 176.094 -0.480 0.000 1.043 30 V CA 0.169 62.282 62.300 -0.311 0.000 0.925 30 V CB 0.300 31.978 31.823 -0.241 0.000 0.985 30 V HN 0.844 nan 8.190 nan 0.000 0.466 31 T N 2.838 117.059 114.554 -0.554 0.000 2.921 31 T HA 0.735 5.085 4.350 -0.000 0.000 0.297 31 T C -0.938 173.355 174.700 -0.678 0.000 1.013 31 T CA -0.555 61.218 62.100 -0.544 0.000 0.990 31 T CB 1.277 69.830 68.868 -0.525 0.000 1.023 31 T HN 0.898 nan 8.240 nan 0.000 0.447 32 H N 0.002 119.008 119.070 -0.107 0.000 2.996 32 H HA 0.603 5.159 4.556 -0.000 0.000 0.368 32 H C -0.872 174.431 175.328 -0.041 0.000 1.185 32 H CA -0.891 55.115 56.048 -0.071 0.000 1.160 32 H CB 1.980 31.686 29.762 -0.093 0.000 1.820 32 H HN 0.675 nan 8.280 nan 0.000 0.547 33 E N 1.021 121.278 120.200 0.095 0.000 2.288 33 E HA 0.223 4.573 4.350 -0.000 0.000 0.268 33 E C -0.607 175.952 176.600 -0.068 0.000 0.885 33 E CA -1.070 55.380 56.400 0.083 0.000 0.767 33 E CB 2.450 32.231 29.700 0.136 0.000 1.220 33 E HN 0.662 nan 8.360 nan 0.000 0.427 34 N N 0.235 118.798 118.700 -0.228 0.000 2.714 34 N HA -0.183 4.557 4.740 -0.000 0.000 0.253 34 N C -1.017 174.411 175.510 -0.136 0.000 1.024 34 N CA 0.812 53.605 53.050 -0.428 0.000 0.726 34 N CB -1.055 37.004 38.487 -0.714 0.000 0.908 34 N HN 0.390 nan 8.380 nan 0.000 0.542 35 V N -2.692 117.202 119.914 -0.033 0.000 2.994 35 V HA 0.761 4.881 4.120 -0.000 0.000 0.318 35 V C 0.437 176.635 176.094 0.174 0.000 1.085 35 V CA -0.906 61.422 62.300 0.048 0.000 0.998 35 V CB 2.170 34.003 31.823 0.017 0.000 1.063 35 V HN 0.266 nan 8.190 nan 0.000 0.447 36 K N 0.991 121.531 120.400 0.233 0.000 2.427 36 K HA 0.567 4.887 4.320 -0.000 0.000 0.252 36 K C -0.087 176.542 176.600 0.049 0.000 0.931 36 K CA -0.176 56.237 56.287 0.211 0.000 0.793 36 K CB 2.056 34.606 32.500 0.084 0.000 1.211 36 K HN 1.207 nan 8.250 nan 0.000 0.426 37 S N 2.082 117.646 115.700 -0.226 0.000 2.558 37 S HA -0.005 4.465 4.470 -0.000 0.000 0.287 37 S C 0.499 174.893 174.600 -0.345 0.000 1.321 37 S CA -0.173 57.581 58.200 -0.743 0.000 1.048 37 S CB 1.059 63.941 63.200 -0.530 0.000 0.844 37 S HN 0.485 nan 8.310 nan 0.000 0.512 38 V N 2.233 121.942 119.914 -0.341 0.000 3.562 38 V HA 0.340 4.460 4.120 -0.000 0.000 0.270 38 V C -0.065 175.942 176.094 -0.144 0.000 1.418 38 V CA 0.855 63.050 62.300 -0.175 0.000 1.033 38 V CB 0.336 32.084 31.823 -0.125 0.000 0.820 38 V HN 1.036 nan 8.190 nan 0.000 0.441 39 D N -1.378 118.914 120.400 -0.179 0.000 2.713 39 D HA 0.436 5.076 4.640 -0.000 0.000 0.306 39 D C -1.209 175.011 176.300 -0.133 0.000 1.299 39 D CA -0.301 53.624 54.000 -0.125 0.000 0.823 39 D CB 1.895 42.638 40.800 -0.095 0.000 1.353 39 D HN 0.079 nan 8.370 nan 0.000 0.447 40 Q N 0.521 120.268 119.800 -0.089 0.000 2.377 40 Q HA 0.451 4.791 4.340 -0.000 0.000 0.279 40 Q C -1.012 174.957 176.000 -0.052 0.000 1.049 40 Q CA -0.603 55.155 55.803 -0.074 0.000 0.825 40 Q CB 2.297 31.005 28.738 -0.051 0.000 1.401 40 Q HN 0.392 nan 8.270 nan 0.000 0.404 41 L N 2.578 123.771 121.223 -0.049 0.000 2.488 41 L HA 0.457 4.797 4.340 -0.000 0.000 0.186 41 L C -0.510 176.363 176.870 0.004 0.000 1.124 41 L CA 1.055 55.878 54.840 -0.028 0.000 0.838 41 L CB 0.471 42.507 42.059 -0.038 0.000 1.107 41 L HN 0.571 nan 8.230 nan 0.000 0.494 42 L N -0.742 120.493 121.223 0.020 0.000 2.332 42 L HA 0.334 4.674 4.340 -0.000 0.000 0.269 42 L C 1.434 178.376 176.870 0.120 0.000 1.016 42 L CA -0.473 54.432 54.840 0.109 0.000 0.809 42 L CB 1.550 43.758 42.059 0.249 0.000 1.280 42 L HN -0.062 nan 8.230 nan 0.000 0.447 43 S N -0.761 115.034 115.700 0.159 0.000 2.537 43 S HA -0.122 4.348 4.470 -0.000 0.000 0.240 43 S C 1.108 175.813 174.600 0.175 0.000 0.981 43 S CA 0.751 59.025 58.200 0.123 0.000 0.948 43 S CB -0.506 62.745 63.200 0.085 0.000 0.759 43 S HN 0.703 nan 8.310 nan 0.000 0.531 44 H N 0.733 119.820 119.070 0.028 0.000 2.592 44 H HA 0.375 4.931 4.556 -0.000 0.000 0.279 44 H C -0.529 174.832 175.328 0.056 0.000 1.089 44 H CA -0.408 55.668 56.048 0.046 0.000 1.150 44 H CB -0.426 29.367 29.762 0.052 0.000 1.575 44 H HN 0.451 nan 8.280 nan 0.000 0.547 45 D N 0.373 120.631 120.400 -0.237 0.000 2.533 45 D HA 0.578 5.218 4.640 -0.000 0.000 0.247 45 D C -0.678 175.563 176.300 -0.099 0.000 1.056 45 D CA -0.898 52.965 54.000 -0.228 0.000 1.054 45 D CB 1.874 42.481 40.800 -0.322 0.000 1.400 45 D HN 0.124 nan 8.370 nan 0.000 0.533 46 L N -0.379 120.796 121.223 -0.080 0.000 2.445 46 L HA 0.499 4.839 4.340 -0.000 0.000 0.262 46 L C -1.013 175.774 176.870 -0.139 0.000 0.974 46 L CA -0.918 53.855 54.840 -0.112 0.000 0.822 46 L CB 2.209 44.228 42.059 -0.066 0.000 1.339 46 L HN 0.414 nan 8.230 nan 0.000 0.409 47 I N 2.209 122.634 120.570 -0.243 0.000 2.362 47 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 47 I C -1.114 174.812 176.117 -0.319 0.000 0.994 47 I CA -0.433 60.757 61.300 -0.183 0.000 1.158 47 I CB 1.261 39.182 38.000 -0.130 0.000 1.315 47 I HN 0.355 nan 8.210 nan 0.000 0.451 48 Y N 4.097 124.343 120.300 -0.090 0.000 2.420 48 Y HA 0.298 4.848 4.550 0.000 0.000 0.334 48 Y C 0.594 176.443 175.900 -0.086 0.000 1.094 48 Y CA -0.667 57.380 58.100 -0.089 0.000 1.126 48 Y CB 1.259 39.653 38.460 -0.111 0.000 1.217 48 Y HN 0.452 nan 8.280 nan 0.000 0.462 49 N N 2.715 121.450 118.700 0.058 0.000 2.868 49 N HA 0.348 5.088 4.740 -0.000 0.000 0.252 49 N C -1.497 174.000 175.510 -0.022 0.000 1.130 49 N CA -0.121 52.935 53.050 0.010 0.000 1.026 49 N CB 0.336 38.817 38.487 -0.011 0.000 1.335 49 N HN 0.427 nan 8.380 nan 0.000 0.516 50 V N -1.153 118.737 119.914 -0.040 0.000 2.962 50 V HA 0.666 4.786 4.120 -0.000 0.000 0.313 50 V C -0.223 175.841 176.094 -0.050 0.000 1.099 50 V CA -0.696 61.485 62.300 -0.200 0.000 0.971 50 V CB 2.006 33.427 31.823 -0.669 0.000 1.028 50 V HN 0.102 nan 8.190 nan 0.000 0.430 51 S N 1.020 116.645 115.700 -0.125 0.000 2.536 51 S HA 1.000 5.470 4.470 -0.000 0.000 0.298 51 S C 0.104 174.467 174.600 -0.394 0.000 1.083 51 S CA 0.011 58.053 58.200 -0.264 0.000 0.995 51 S CB 1.678 64.774 63.200 -0.173 0.000 1.058 51 S HN 1.624 nan 8.310 nan 0.000 0.488 52 G N 1.168 109.345 108.800 -1.038 0.000 2.721 52 G HA2 0.692 4.652 3.960 -0.000 0.000 0.296 52 G HA3 0.692 4.652 3.960 -0.000 0.000 0.296 52 G C -3.508 171.043 174.900 -0.582 0.000 1.383 52 G CA -1.257 43.402 45.100 -0.734 0.000 0.788 52 G HN 0.444 nan 8.290 nan 0.000 0.500 53 P HA 0.280 nan 4.420 nan 0.000 0.276 53 P C -0.076 177.179 177.300 -0.074 0.000 1.235 53 P CA -0.146 62.870 63.100 -0.141 0.000 0.772 53 P CB 0.769 32.433 31.700 -0.060 0.000 0.871 54 N N -0.101 118.546 118.700 -0.088 0.000 2.994 54 N HA -0.170 4.570 4.740 -0.000 0.000 0.221 54 N C -0.524 175.088 175.510 0.169 0.000 0.900 54 N CA 1.112 54.140 53.050 -0.038 0.000 1.008 54 N CB -1.665 36.728 38.487 -0.156 0.000 1.053 54 N HN 0.708 nan 8.380 nan 0.000 0.580 55 Y N -2.189 118.152 120.300 0.067 0.000 2.565 55 Y HA 0.610 5.160 4.550 -0.000 0.000 0.330 55 Y C -0.999 174.920 175.900 0.032 0.000 1.150 55 Y CA -1.035 57.114 58.100 0.083 0.000 1.055 55 Y CB 0.796 39.346 38.460 0.149 0.000 1.337 55 Y HN -0.255 nan 8.280 nan 0.000 0.457 56 D N 1.453 121.941 120.400 0.146 0.000 2.527 56 D HA 0.190 4.830 4.640 -0.000 0.000 0.224 56 D C -0.771 175.597 176.300 0.114 0.000 1.217 56 D CA 0.057 54.089 54.000 0.053 0.000 0.819 56 D CB 1.124 41.925 40.800 0.003 0.000 1.061 56 D HN 0.553 nan 8.370 nan 0.000 0.515 57 K N 0.896 121.421 120.400 0.208 0.000 2.543 57 K HA 0.467 4.787 4.320 -0.000 0.000 0.255 57 K C -2.086 174.550 176.600 0.059 0.000 0.934 57 K CA -0.683 55.666 56.287 0.104 0.000 0.810 57 K CB 2.425 34.949 32.500 0.040 0.000 1.315 57 K HN -0.111 nan 8.250 nan 0.000 0.433 58 L N 3.049 124.267 121.223 -0.009 0.000 2.381 58 L HA 0.573 4.913 4.340 -0.000 0.000 0.274 58 L C -1.483 175.339 176.870 -0.080 0.000 0.988 58 L CA -0.211 54.544 54.840 -0.141 0.000 0.824 58 L CB 1.562 43.503 42.059 -0.197 0.000 1.263 58 L HN 0.590 nan 8.230 nan 0.000 0.410 59 K N 2.674 122.972 120.400 -0.170 0.000 2.221 59 K HA 0.675 4.995 4.320 -0.000 0.000 0.258 59 K C -1.179 175.308 176.600 -0.188 0.000 0.944 59 K CA -0.413 55.788 56.287 -0.143 0.000 0.823 59 K CB 1.740 34.134 32.500 -0.175 0.000 1.113 59 K HN 0.668 nan 8.250 nan 0.000 0.431 60 T N 2.119 116.607 114.554 -0.110 0.000 2.841 60 T HA 0.250 4.600 4.350 -0.000 0.000 0.283 60 T C -1.280 173.335 174.700 -0.142 0.000 1.000 60 T CA -0.621 61.400 62.100 -0.133 0.000 0.977 60 T CB 1.221 70.062 68.868 -0.045 0.000 0.979 60 T HN 0.711 nan 8.240 nan 0.000 0.446 61 E N 4.451 124.543 120.200 -0.181 0.000 2.109 61 E HA 0.482 4.832 4.350 -0.000 0.000 0.278 61 E C -0.253 176.381 176.600 0.057 0.000 0.954 61 E CA -0.501 55.812 56.400 -0.145 0.000 0.779 61 E CB 0.784 30.410 29.700 -0.123 0.000 1.093 61 E HN 0.583 nan 8.360 nan 0.000 0.401 62 L N 3.076 124.327 121.223 0.046 0.000 2.770 62 L HA 0.292 4.632 4.340 -0.000 0.000 0.229 62 L C 1.874 178.871 176.870 0.212 0.000 1.173 62 L CA -0.597 54.331 54.840 0.147 0.000 0.871 62 L CB 0.169 42.323 42.059 0.159 0.000 1.682 62 L HN 0.490 nan 8.230 nan 0.000 0.523 63 K N -0.096 120.413 120.400 0.181 0.000 2.025 63 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 63 K C 0.141 176.834 176.600 0.156 0.000 1.049 63 K CA 1.322 57.698 56.287 0.148 0.000 0.933 63 K CB 0.125 32.684 32.500 0.097 0.000 0.714 63 K HN 0.817 nan 8.250 nan 0.000 0.438 64 N N -2.690 116.107 118.700 0.161 0.000 3.378 64 N HA -0.081 4.659 4.740 -0.000 0.000 0.294 64 N C 0.348 175.952 175.510 0.157 0.000 1.544 64 N CA -0.598 52.532 53.050 0.134 0.000 0.872 64 N CB 0.565 39.086 38.487 0.056 0.000 1.670 64 N HN -0.091 nan 8.380 nan 0.000 0.551 65 Q N 0.272 120.136 119.800 0.108 0.000 2.230 65 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 65 Q C 0.448 176.484 176.000 0.060 0.000 0.963 65 Q CA 1.775 57.634 55.803 0.093 0.000 0.866 65 Q CB -0.067 28.706 28.738 0.060 0.000 0.931 65 Q HN 0.549 nan 8.270 nan 0.000 0.452 66 E N 1.088 121.313 120.200 0.041 0.000 2.051 66 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 66 E C 1.890 178.494 176.600 0.007 0.000 0.991 66 E CA 1.816 58.224 56.400 0.014 0.000 0.799 66 E CB -0.271 29.431 29.700 0.003 0.000 0.748 66 E HN 0.449 nan 8.360 nan 0.000 0.449 67 M N 0.038 119.664 119.600 0.043 0.000 2.099 67 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 67 M C 2.093 178.468 176.300 0.124 0.000 1.067 67 M CA 1.876 57.216 55.300 0.066 0.000 1.124 67 M CB -0.065 32.628 32.600 0.155 0.000 1.353 67 M HN 0.158 nan 8.290 nan 0.000 0.410 68 A N -0.075 122.834 122.820 0.148 0.000 1.865 68 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 68 A C 2.230 179.878 177.584 0.107 0.000 1.191 68 A CA 2.530 54.662 52.037 0.159 0.000 0.623 68 A CB -1.728 17.338 19.000 0.110 0.000 0.826 68 A HN 0.701 nan 8.150 nan 0.000 0.444 69 T N -2.113 112.470 114.554 0.048 0.000 3.051 69 T HA -0.046 4.304 4.350 -0.000 0.000 0.269 69 T C 1.580 176.267 174.700 -0.021 0.000 1.127 69 T CA 1.392 63.502 62.100 0.016 0.000 1.107 69 T CB -0.341 68.529 68.868 0.003 0.000 0.898 69 T HN 0.291 nan 8.240 nan 0.000 0.517 70 L N -0.741 120.434 121.223 -0.080 0.000 2.179 70 L HA 0.407 4.747 4.340 -0.000 0.000 0.208 70 L C 1.598 178.302 176.870 -0.277 0.000 1.096 70 L CA 1.398 56.096 54.840 -0.237 0.000 0.779 70 L CB -0.461 41.347 42.059 -0.417 0.000 0.922 70 L HN 0.312 nan 8.230 nan 0.000 0.443 71 F N -1.034 118.943 119.950 0.045 0.000 2.721 71 F HA 0.165 4.692 4.527 -0.000 0.000 0.301 71 F C 2.174 178.010 175.800 0.060 0.000 1.096 71 F CA 0.024 58.065 58.000 0.068 0.000 1.308 71 F CB -0.010 39.048 39.000 0.096 0.000 1.086 71 F HN -0.025 nan 8.300 nan 0.000 0.587 72 K N 0.713 121.211 120.400 0.164 0.000 2.032 72 K HA -0.225 4.095 4.320 -0.000 0.000 0.218 72 K C 0.630 177.261 176.600 0.052 0.000 1.054 72 K CA 2.177 58.508 56.287 0.073 0.000 0.941 72 K CB -0.068 32.448 32.500 0.026 0.000 0.720 72 K HN 0.048 nan 8.250 nan 0.000 0.449 73 D N 0.065 120.498 120.400 0.055 0.000 2.463 73 D HA 0.099 4.739 4.640 -0.000 0.000 0.224 73 D C -0.624 175.721 176.300 0.076 0.000 1.174 73 D CA 0.149 54.177 54.000 0.045 0.000 0.829 73 D CB 0.649 41.462 40.800 0.022 0.000 0.993 73 D HN 0.092 nan 8.370 nan 0.000 0.497 74 K N 0.496 120.974 120.400 0.130 0.000 2.123 74 K HA 0.290 4.610 4.320 -0.000 0.000 0.259 74 K C 0.084 176.797 176.600 0.188 0.000 0.960 74 K CA -0.605 55.778 56.287 0.160 0.000 0.872 74 K CB 1.472 34.097 32.500 0.209 0.000 1.079 74 K HN -0.172 nan 8.250 nan 0.000 0.440 75 N N 2.223 121.021 118.700 0.163 0.000 2.411 75 N HA 0.112 4.852 4.740 -0.000 0.000 0.259 75 N C -0.571 175.057 175.510 0.197 0.000 1.103 75 N CA -0.079 53.059 53.050 0.146 0.000 0.954 75 N CB 1.052 39.597 38.487 0.098 0.000 1.085 75 N HN 0.310 nan 8.380 nan 0.000 0.485 76 V N -0.310 119.702 119.914 0.163 0.000 3.164 76 V HA 0.607 4.727 4.120 -0.000 0.000 0.313 76 V C -0.809 175.328 176.094 0.071 0.000 1.188 76 V CA -0.954 61.423 62.300 0.129 0.000 1.058 76 V CB 2.450 34.294 31.823 0.036 0.000 1.110 76 V HN 0.297 nan 8.190 nan 0.000 0.453 77 D N 0.986 121.413 120.400 0.046 0.000 2.362 77 D HA 0.655 5.295 4.640 -0.000 0.000 0.247 77 D C -0.738 175.521 176.300 -0.068 0.000 1.050 77 D CA 0.058 54.090 54.000 0.053 0.000 0.839 77 D CB 2.260 43.153 40.800 0.155 0.000 1.283 77 D HN 0.630 nan 8.370 nan 0.000 0.477 78 I N 1.796 122.310 120.570 -0.094 0.000 2.404 78 I HA 0.340 4.510 4.170 -0.000 0.000 0.293 78 I C -1.019 175.066 176.117 -0.054 0.000 0.992 78 I CA -0.946 60.267 61.300 -0.145 0.000 1.149 78 I CB 1.511 39.356 38.000 -0.260 0.000 1.315 78 I HN 0.263 nan 8.210 nan 0.000 0.446 79 Y N 4.996 125.201 120.300 -0.158 0.000 2.317 79 Y HA 0.660 5.210 4.550 -0.000 0.000 0.325 79 Y C -0.259 175.524 175.900 -0.195 0.000 1.066 79 Y CA -0.434 57.572 58.100 -0.156 0.000 1.203 79 Y CB 1.626 40.023 38.460 -0.105 0.000 1.127 79 Y HN 0.655 nan 8.280 nan 0.000 0.451 80 G N 2.536 111.255 108.800 -0.134 0.000 2.660 80 G HA2 0.497 4.457 3.960 -0.000 0.000 0.290 80 G HA3 0.497 4.457 3.960 -0.000 0.000 0.290 80 G C -2.159 172.605 174.900 -0.227 0.000 1.432 80 G CA -0.811 44.209 45.100 -0.134 0.000 0.807 80 G HN 0.351 nan 8.290 nan 0.000 0.485 81 V N 1.519 121.347 119.914 -0.144 0.000 2.364 81 V HA 0.387 4.507 4.120 -0.000 0.000 0.272 81 V C -0.173 175.887 176.094 -0.057 0.000 1.036 81 V CA -0.529 61.706 62.300 -0.108 0.000 0.880 81 V CB 0.487 32.308 31.823 -0.004 0.000 0.991 81 V HN 0.843 nan 8.190 nan 0.000 0.460 82 E N 5.108 125.210 120.200 -0.163 0.000 2.250 82 E HA 0.707 5.057 4.350 -0.000 0.000 0.265 82 E C -0.754 175.735 176.600 -0.185 0.000 1.033 82 E CA -0.696 55.533 56.400 -0.284 0.000 0.888 82 E CB 0.918 30.275 29.700 -0.572 0.000 1.151 82 E HN 0.655 nan 8.360 nan 0.000 0.412 83 Y N -2.294 117.767 120.300 -0.399 0.000 2.581 83 Y HA 0.558 5.108 4.550 -0.000 0.000 0.345 83 Y C -0.692 174.935 175.900 -0.455 0.000 1.036 83 Y CA -1.186 56.764 58.100 -0.249 0.000 1.042 83 Y CB 0.899 39.342 38.460 -0.027 0.000 1.289 83 Y HN 0.495 nan 8.280 nan 0.000 0.471 84 Y N -1.052 119.345 120.300 0.162 0.000 2.526 84 Y HA 0.180 4.730 4.550 -0.000 0.000 0.265 84 Y C 0.856 176.866 175.900 0.183 0.000 1.092 84 Y CA -0.059 58.077 58.100 0.060 0.000 1.277 84 Y CB 0.241 38.731 38.460 0.050 0.000 1.228 84 Y HN 0.734 nan 8.280 nan 0.000 0.507 85 H N 2.455 121.726 119.070 0.335 0.000 2.722 85 H HA 0.184 4.740 4.556 -0.000 0.000 0.328 85 H C 0.563 176.052 175.328 0.269 0.000 1.067 85 H CA 0.366 56.550 56.048 0.226 0.000 1.447 85 H CB 0.463 30.313 29.762 0.148 0.000 1.469 85 H HN 0.390 nan 8.280 nan 0.000 0.544 86 L N 3.283 124.351 121.223 -0.259 0.000 4.351 86 L HA -0.246 4.094 4.340 -0.000 0.000 0.410 86 L C 0.064 176.984 176.870 0.085 0.000 1.150 86 L CA 0.275 54.995 54.840 -0.199 0.000 0.961 86 L CB -2.075 39.795 42.059 -0.316 0.000 2.130 86 L HN 0.603 nan 8.230 nan 0.000 0.787 87 c N 1.026 119.680 118.600 0.090 0.000 2.439 87 c HA 0.716 5.286 4.570 -0.000 0.000 0.298 87 c C 0.878 174.953 174.090 -0.026 0.000 1.094 87 c CA 0.211 56.532 56.329 -0.013 0.000 1.609 87 c CB -0.500 41.859 42.510 -0.252 0.000 1.723 87 c HN 0.272 nan 8.230 nan 0.000 0.423 88 Y N 4.006 124.298 120.300 -0.013 0.000 2.419 88 Y HA 0.757 5.307 4.550 -0.000 0.000 0.328 88 Y C 0.312 176.197 175.900 -0.024 0.000 1.162 88 Y CA -0.900 57.195 58.100 -0.009 0.000 1.174 88 Y CB 0.706 39.168 38.460 0.003 0.000 1.228 88 Y HN 0.661 nan 8.280 nan 0.000 0.473 89 L N 1.156 122.368 121.223 -0.019 0.000 2.588 89 L HA 0.082 4.422 4.340 -0.000 0.000 0.194 89 L C 1.217 178.078 176.870 -0.015 0.000 1.070 89 L CA 1.616 56.441 54.840 -0.026 0.000 0.852 89 L CB 0.919 42.960 42.059 -0.030 0.000 1.199 89 L HN 1.013 nan 8.230 nan 0.000 0.486 90 C N -2.201 117.094 119.300 -0.008 0.000 3.797 90 C HA 0.581 5.041 4.460 -0.000 0.000 0.321 90 C C 1.190 176.180 174.990 0.000 0.000 2.729 90 C CA 0.026 59.042 59.018 -0.004 0.000 1.592 90 C CB -0.097 27.639 27.740 -0.007 0.000 3.301 90 C HN 0.635 nan 8.230 nan 0.000 0.365 91 E N -0.214 119.988 120.200 0.004 0.000 3.708 91 E HA -0.423 3.927 4.350 -0.000 0.000 0.307 91 E C 0.721 177.325 176.600 0.007 0.000 0.696 91 E CA 2.883 59.287 56.400 0.008 0.000 1.048 91 E CB -2.794 26.910 29.700 0.007 0.000 1.556 91 E HN 1.810 nan 8.360 nan 0.000 0.448 92 N N -0.967 117.735 118.700 0.004 0.000 2.227 92 N HA 0.667 5.407 4.740 -0.000 0.000 0.196 92 N C 1.250 176.762 175.510 0.003 0.000 1.142 92 N CA 1.146 54.198 53.050 0.002 0.000 0.887 92 N CB 0.729 39.216 38.487 -0.000 0.000 1.022 92 N HN 1.727 nan 8.380 nan 0.000 0.500 93 A N 1.732 124.555 122.820 0.004 0.000 2.478 93 A HA 0.493 4.813 4.320 -0.000 0.000 0.327 93 A C 0.088 177.682 177.584 0.015 0.000 1.431 93 A CA -0.536 51.505 52.037 0.006 0.000 1.014 93 A CB -0.265 18.735 19.000 -0.000 0.000 1.143 93 A HN 0.541 nan 8.150 nan 0.000 0.532 94 E N 1.786 121.997 120.200 0.018 0.000 2.359 94 E HA 0.367 4.717 4.350 -0.000 0.000 0.255 94 E C -0.362 176.262 176.600 0.040 0.000 1.191 94 E CA -0.962 55.453 56.400 0.026 0.000 0.952 94 E CB 0.413 30.122 29.700 0.014 0.000 1.152 94 E HN 0.543 nan 8.360 nan 0.000 0.496 95 R N -0.678 119.855 120.500 0.054 0.000 3.333 95 R HA -0.109 4.231 4.340 -0.000 0.000 0.256 95 R C -0.780 175.611 176.300 0.151 0.000 1.010 95 R CA 0.296 56.450 56.100 0.090 0.000 0.680 95 R CB -2.268 28.062 30.300 0.050 0.000 1.102 95 R HN 0.362 nan 8.270 nan 0.000 0.440 96 S N -0.479 115.310 115.700 0.148 0.000 2.537 96 S HA 0.841 5.311 4.470 -0.000 0.000 0.301 96 S C -0.126 174.516 174.600 0.070 0.000 1.092 96 S CA -0.125 58.129 58.200 0.091 0.000 1.048 96 S CB 2.176 65.383 63.200 0.011 0.000 1.053 96 S HN 0.514 nan 8.310 nan 0.000 0.501 97 A N 1.165 123.887 122.820 -0.162 0.000 2.454 97 A HA 0.787 5.107 4.320 -0.000 0.000 0.302 97 A C -0.935 176.276 177.584 -0.621 0.000 1.079 97 A CA -0.513 51.204 52.037 -0.533 0.000 0.731 97 A CB 0.960 19.489 19.000 -0.784 0.000 1.299 97 A HN 0.819 nan 8.150 nan 0.000 0.413 98 c N 0.968 119.038 118.600 -0.883 0.000 2.634 98 c HA 0.889 5.459 4.570 -0.000 0.000 0.313 98 c C -0.279 173.338 174.090 -0.789 0.000 1.198 98 c CA -0.298 55.497 56.329 -0.890 0.000 1.605 98 c CB 0.650 42.409 42.510 -1.252 0.000 2.196 98 c HN 0.892 nan 8.230 nan 0.000 0.486 99 I N -0.835 119.425 120.570 -0.517 0.000 3.181 99 I HA 0.670 4.840 4.170 -0.000 0.000 0.311 99 I C -1.973 173.969 176.117 -0.292 0.000 1.287 99 I CA -0.920 60.216 61.300 -0.273 0.000 0.958 99 I CB 1.721 39.596 38.000 -0.208 0.000 1.294 99 I HN 0.548 nan 8.210 nan 0.000 0.467 100 Y N 1.473 121.827 120.300 0.089 0.000 2.393 100 Y HA 0.674 5.224 4.550 -0.000 0.000 0.341 100 Y C 1.135 177.076 175.900 0.069 0.000 0.988 100 Y CA 0.537 58.697 58.100 0.101 0.000 1.078 100 Y CB 1.840 40.400 38.460 0.166 0.000 1.203 100 Y HN 1.105 nan 8.280 nan 0.000 0.453 101 G N 1.810 110.722 108.800 0.186 0.000 2.634 101 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.309 101 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.309 101 G C 1.072 175.961 174.900 -0.019 0.000 1.265 101 G CA 0.494 45.644 45.100 0.083 0.000 0.998 101 G HN 1.965 nan 8.290 nan 0.000 0.551 102 G N -2.897 105.878 108.800 -0.042 0.000 2.155 102 G HA2 0.088 4.048 3.960 -0.000 0.000 0.257 102 G HA3 0.088 4.048 3.960 -0.000 0.000 0.257 102 G C 0.338 175.158 174.900 -0.134 0.000 0.983 102 G CA 1.180 46.234 45.100 -0.077 0.000 0.676 102 G HN 1.869 nan 8.290 nan 0.000 0.528 103 V N 0.851 120.629 119.914 -0.226 0.000 2.581 103 V HA 0.914 5.034 4.120 -0.000 0.000 0.303 103 V C 0.448 176.266 176.094 -0.459 0.000 1.041 103 V CA 0.203 62.255 62.300 -0.413 0.000 0.907 103 V CB 1.803 33.218 31.823 -0.680 0.000 0.994 103 V HN 0.998 nan 8.190 nan 0.000 0.442 104 T N 0.046 114.399 114.554 -0.335 0.000 2.853 104 T HA 0.428 4.778 4.350 -0.000 0.000 0.311 104 T C -0.875 173.835 174.700 0.017 0.000 1.307 104 T CA -0.986 61.045 62.100 -0.116 0.000 1.019 104 T CB 1.532 70.370 68.868 -0.050 0.000 1.264 104 T HN 0.424 nan 8.240 nan 0.000 0.497 105 N N 1.510 120.322 118.700 0.186 0.000 2.492 105 N HA 0.068 4.808 4.740 -0.000 0.000 0.262 105 N C 1.006 176.610 175.510 0.157 0.000 1.202 105 N CA -0.190 52.991 53.050 0.219 0.000 0.926 105 N CB 0.796 39.414 38.487 0.218 0.000 1.078 105 N HN 0.728 nan 8.380 nan 0.000 0.454 106 H N 2.003 121.145 119.070 0.121 0.000 2.268 106 H HA -0.090 4.466 4.556 -0.000 0.000 0.304 106 H C 0.047 175.472 175.328 0.162 0.000 1.064 106 H CA 1.326 57.468 56.048 0.158 0.000 1.316 106 H CB 0.164 30.019 29.762 0.155 0.000 1.386 106 H HN 0.755 nan 8.280 nan 0.000 0.496 107 E N 0.573 120.878 120.200 0.174 0.000 2.765 107 E HA 0.102 4.452 4.350 -0.000 0.000 0.256 107 E C 1.148 177.761 176.600 0.023 0.000 0.935 107 E CA 0.732 57.188 56.400 0.094 0.000 0.954 107 E CB -1.431 28.345 29.700 0.127 0.000 0.908 107 E HN 0.722 nan 8.360 nan 0.000 0.500 108 G N 2.148 110.947 108.800 -0.001 0.000 2.166 108 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.260 108 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.260 108 G C 0.754 175.640 174.900 -0.023 0.000 0.986 108 G CA 0.676 45.776 45.100 0.000 0.000 0.683 108 G HN 0.885 nan 8.290 nan 0.000 0.527 109 N N -0.546 118.111 118.700 -0.072 0.000 2.204 109 N HA 0.113 4.853 4.740 -0.000 0.000 0.219 109 N C 0.032 175.376 175.510 -0.276 0.000 1.151 109 N CA -0.123 52.835 53.050 -0.154 0.000 0.867 109 N CB 0.417 38.793 38.487 -0.185 0.000 1.043 109 N HN 0.594 nan 8.380 nan 0.000 0.516 110 H N -0.405 118.610 119.070 -0.090 0.000 2.567 110 H HA 0.466 5.022 4.556 -0.000 0.000 0.345 110 H C -0.596 174.713 175.328 -0.031 0.000 1.169 110 H CA -0.202 55.809 56.048 -0.061 0.000 1.227 110 H CB 1.815 31.527 29.762 -0.083 0.000 1.607 110 H HN -0.037 nan 8.280 nan 0.000 0.534 111 L N 1.371 122.664 121.223 0.117 0.000 2.329 111 L HA 0.358 4.697 4.340 -0.000 0.000 0.279 111 L C 1.469 178.382 176.870 0.072 0.000 1.014 111 L CA -0.306 54.574 54.840 0.067 0.000 0.814 111 L CB 1.689 43.772 42.059 0.040 0.000 1.257 111 L HN 0.922 nan 8.230 nan 0.000 0.424 112 E N 4.081 124.311 120.200 0.049 0.000 2.106 112 E HA 0.004 4.354 4.350 -0.000 0.000 0.192 112 E C 0.689 177.311 176.600 0.037 0.000 0.984 112 E CA 1.117 57.540 56.400 0.039 0.000 0.806 112 E CB -0.134 29.582 29.700 0.028 0.000 0.750 112 E HN 0.565 nan 8.360 nan 0.000 0.458 113 I N 1.612 122.202 120.570 0.033 0.000 2.406 113 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 113 I C -2.424 173.712 176.117 0.032 0.000 0.999 113 I CA -2.533 58.785 61.300 0.030 0.000 1.124 113 I CB 2.341 40.354 38.000 0.022 0.000 1.289 113 I HN 0.068 nan 8.210 nan 0.000 0.441 114 P HA 0.158 nan 4.420 nan 0.000 0.271 114 P C -0.532 176.781 177.300 0.022 0.000 1.216 114 P CA -0.344 62.777 63.100 0.035 0.000 0.776 114 P CB 0.501 32.229 31.700 0.045 0.000 0.881 115 K N 3.135 123.544 120.400 0.015 0.000 2.297 115 K HA 0.241 4.561 4.320 -0.000 0.000 0.286 115 K C 0.288 176.889 176.600 0.001 0.000 1.053 115 K CA -0.464 55.826 56.287 0.004 0.000 0.940 115 K CB 0.035 32.535 32.500 -0.001 0.000 1.019 115 K HN 0.430 nan 8.250 nan 0.000 0.475 116 K N 1.577 121.972 120.400 -0.007 0.000 2.183 116 K HA 0.514 4.833 4.320 -0.000 0.000 0.274 116 K C -0.888 175.688 176.600 -0.041 0.000 1.009 116 K CA -0.698 55.579 56.287 -0.016 0.000 0.888 116 K CB 1.145 33.636 32.500 -0.015 0.000 1.078 116 K HN 0.523 nan 8.250 nan 0.000 0.459 117 I N 2.621 123.155 120.570 -0.061 0.000 2.404 117 I HA 0.135 4.305 4.170 -0.000 0.000 0.293 117 I C -0.477 175.541 176.117 -0.166 0.000 0.992 117 I CA -0.745 60.497 61.300 -0.097 0.000 1.149 117 I CB 1.860 39.808 38.000 -0.086 0.000 1.315 117 I HN 0.229 nan 8.210 nan 0.000 0.446 118 V N 7.014 126.818 119.914 -0.184 0.000 2.385 118 V HA 0.261 4.381 4.120 -0.000 0.000 0.269 118 V C 0.122 175.993 176.094 -0.371 0.000 1.043 118 V CA -0.749 61.396 62.300 -0.257 0.000 0.906 118 V CB 1.143 32.857 31.823 -0.182 0.000 0.995 118 V HN 0.393 nan 8.190 nan 0.000 0.467 119 V N 6.197 125.738 119.914 -0.622 0.000 2.432 119 V HA 0.236 4.356 4.120 -0.000 0.000 0.271 119 V C 0.233 175.949 176.094 -0.630 0.000 1.046 119 V CA -0.712 61.139 62.300 -0.750 0.000 0.945 119 V CB 1.062 32.121 31.823 -1.273 0.000 0.992 119 V HN 0.882 nan 8.190 nan 0.000 0.471 120 K N 4.687 124.815 120.400 -0.453 0.000 2.263 120 K HA 0.504 4.824 4.320 -0.000 0.000 0.282 120 K C -0.760 175.593 176.600 -0.412 0.000 1.089 120 K CA -0.180 55.889 56.287 -0.364 0.000 0.907 120 K CB 1.150 33.471 32.500 -0.299 0.000 1.148 120 K HN 0.409 nan 8.250 nan 0.000 0.470 121 V N 2.126 121.847 119.914 -0.322 0.000 2.427 121 V HA 0.407 4.527 4.120 -0.000 0.000 0.286 121 V C -0.202 175.720 176.094 -0.287 0.000 1.034 121 V CA -0.716 61.404 62.300 -0.299 0.000 0.893 121 V CB 1.530 33.294 31.823 -0.098 0.000 0.982 121 V HN 0.814 nan 8.190 nan 0.000 0.452 122 S N 5.978 121.443 115.700 -0.392 0.000 2.502 122 S HA 0.789 5.259 4.470 -0.000 0.000 0.304 122 S C -1.050 173.435 174.600 -0.191 0.000 1.097 122 S CA -0.530 57.508 58.200 -0.269 0.000 1.045 122 S CB 1.048 64.071 63.200 -0.296 0.000 1.019 122 S HN 0.488 nan 8.310 nan 0.000 0.481 123 I N 3.394 123.901 120.570 -0.105 0.000 2.436 123 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 123 I C -0.513 175.602 176.117 -0.003 0.000 1.010 123 I CA -0.292 60.968 61.300 -0.066 0.000 1.098 123 I CB 1.671 39.645 38.000 -0.043 0.000 1.266 123 I HN 0.696 nan 8.210 nan 0.000 0.434 124 D N 5.611 126.027 120.400 0.026 0.000 2.689 124 D HA -0.208 4.432 4.640 -0.000 0.000 0.237 124 D C 1.178 177.495 176.300 0.028 0.000 1.148 124 D CA 1.558 55.583 54.000 0.040 0.000 0.656 124 D CB -0.780 40.049 40.800 0.048 0.000 1.050 124 D HN 1.141 nan 8.370 nan 0.000 0.426 125 G N -1.108 107.712 108.800 0.033 0.000 2.347 125 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.247 125 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.247 125 G C 0.404 175.312 174.900 0.013 0.000 1.037 125 G CA 0.373 45.492 45.100 0.030 0.000 0.622 125 G HN 0.511 nan 8.290 nan 0.000 0.521 126 I N 1.290 121.860 120.570 -0.000 0.000 2.325 126 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 126 I C 0.772 176.865 176.117 -0.039 0.000 1.019 126 I CA -0.347 60.945 61.300 -0.014 0.000 1.302 126 I CB 1.751 39.747 38.000 -0.007 0.000 1.401 126 I HN 0.016 nan 8.210 nan 0.000 0.485 127 Q N 5.058 124.826 119.800 -0.053 0.000 3.026 127 Q HA 0.082 4.422 4.340 -0.000 0.000 0.258 127 Q C 0.547 176.508 176.000 -0.065 0.000 1.388 127 Q CA -0.052 55.698 55.803 -0.089 0.000 1.000 127 Q CB 0.479 29.156 28.738 -0.102 0.000 1.634 127 Q HN 0.885 nan 8.270 nan 0.000 0.571 128 S N 1.481 117.152 115.700 -0.048 0.000 2.631 128 S HA 0.196 4.666 4.470 -0.000 0.000 0.217 128 S C 0.268 174.861 174.600 -0.011 0.000 0.958 128 S CA -0.401 57.785 58.200 -0.023 0.000 0.920 128 S CB 0.176 63.372 63.200 -0.007 0.000 0.776 128 S HN 0.414 nan 8.310 nan 0.000 0.517 129 L N 0.038 121.247 121.223 -0.024 0.000 2.466 129 L HA 0.781 5.121 4.340 -0.000 0.000 0.258 129 L C -1.406 175.461 176.870 -0.005 0.000 0.973 129 L CA -0.062 54.791 54.840 0.021 0.000 0.826 129 L CB 2.206 44.308 42.059 0.071 0.000 1.372 129 L HN 0.039 nan 8.230 nan 0.000 0.409 130 S N 2.586 118.310 115.700 0.041 0.000 2.535 130 S HA 0.873 5.343 4.470 -0.000 0.000 0.272 130 S C -1.534 173.089 174.600 0.039 0.000 1.149 130 S CA -0.404 57.756 58.200 -0.067 0.000 0.888 130 S CB 1.419 64.552 63.200 -0.112 0.000 1.110 130 S HN 0.681 nan 8.310 nan 0.000 0.463 131 F N -0.159 119.646 119.950 -0.242 0.000 2.686 131 F HA 0.722 5.249 4.527 -0.000 0.000 0.311 131 F C -1.355 174.275 175.800 -0.283 0.000 1.128 131 F CA -1.125 56.684 58.000 -0.319 0.000 0.946 131 F CB 0.843 39.423 39.000 -0.700 0.000 1.336 131 F HN 0.464 nan 8.300 nan 0.000 0.457 132 D N 1.293 121.661 120.400 -0.052 0.000 2.181 132 D HA 0.570 5.210 4.640 -0.000 0.000 0.248 132 D C -1.106 175.199 176.300 0.008 0.000 1.020 132 D CA -0.104 53.839 54.000 -0.095 0.000 0.891 132 D CB 2.772 43.550 40.800 -0.036 0.000 1.187 132 D HN 0.536 nan 8.370 nan 0.000 0.443 133 I N -0.149 120.399 120.570 -0.037 0.000 3.133 133 I HA 0.418 4.588 4.170 -0.000 0.000 0.311 133 I C -0.477 175.657 176.117 0.030 0.000 1.072 133 I CA -0.856 60.470 61.300 0.044 0.000 1.015 133 I CB 2.013 40.027 38.000 0.023 0.000 1.233 133 I HN 0.528 nan 8.210 nan 0.000 0.473 134 E N 0.257 120.490 120.200 0.055 0.000 2.356 134 E HA 0.628 4.978 4.350 -0.000 0.000 0.275 134 E C -1.659 174.964 176.600 0.039 0.000 0.904 134 E CA -0.584 55.842 56.400 0.044 0.000 0.757 134 E CB 1.958 31.695 29.700 0.061 0.000 1.232 134 E HN 0.559 nan 8.360 nan 0.000 0.442 135 T N 0.807 115.376 114.554 0.024 0.000 2.982 135 T HA 0.282 4.632 4.350 -0.000 0.000 0.321 135 T C -1.035 173.679 174.700 0.023 0.000 1.229 135 T CA -0.619 61.488 62.100 0.011 0.000 1.044 135 T CB 0.661 69.514 68.868 -0.025 0.000 1.184 135 T HN 0.649 nan 8.240 nan 0.000 0.477 136 N N 2.289 121.013 118.700 0.041 0.000 2.273 136 N HA 0.284 5.024 4.740 -0.000 0.000 0.231 136 N C -0.224 175.289 175.510 0.004 0.000 1.134 136 N CA -0.797 52.291 53.050 0.063 0.000 0.856 136 N CB 0.453 39.022 38.487 0.137 0.000 1.068 136 N HN 0.237 nan 8.380 nan 0.000 0.510 137 K N 0.598 120.956 120.400 -0.069 0.000 2.207 137 K HA 0.289 4.609 4.320 -0.000 0.000 0.255 137 K C 0.214 176.756 176.600 -0.096 0.000 0.941 137 K CA -0.728 55.457 56.287 -0.170 0.000 0.825 137 K CB 2.238 34.633 32.500 -0.176 0.000 1.119 137 K HN -0.020 nan 8.250 nan 0.000 0.430 138 K N 0.971 121.312 120.400 -0.099 0.000 2.044 138 K HA 0.119 4.439 4.320 -0.000 0.000 0.204 138 K C 0.396 176.975 176.600 -0.036 0.000 1.049 138 K CA 0.964 57.221 56.287 -0.049 0.000 0.945 138 K CB 0.228 32.704 32.500 -0.039 0.000 0.724 138 K HN 0.331 nan 8.250 nan 0.000 0.440 139 M N 1.812 121.385 119.600 -0.045 0.000 2.047 139 M HA 0.224 4.704 4.480 -0.000 0.000 0.342 139 M C -0.943 175.335 176.300 -0.036 0.000 1.058 139 M CA -0.571 54.717 55.300 -0.019 0.000 0.991 139 M CB 1.133 33.734 32.600 0.001 0.000 1.474 139 M HN -0.184 nan 8.290 nan 0.000 0.419 140 V N 4.370 124.269 119.914 -0.025 0.000 2.628 140 V HA 0.657 4.777 4.120 -0.000 0.000 0.306 140 V C 0.223 176.304 176.094 -0.023 0.000 1.045 140 V CA -0.409 61.865 62.300 -0.043 0.000 0.905 140 V CB 2.273 34.066 31.823 -0.050 0.000 0.997 140 V HN 0.972 nan 8.190 nan 0.000 0.436 141 T N 3.727 118.257 114.554 -0.041 0.000 2.898 141 T HA 0.439 4.788 4.350 -0.000 0.000 0.301 141 T C 1.237 175.930 174.700 -0.011 0.000 1.049 141 T CA 0.172 62.260 62.100 -0.020 0.000 1.095 141 T CB 1.436 70.284 68.868 -0.032 0.000 0.976 141 T HN 1.205 nan 8.240 nan 0.000 0.539 142 A N 0.834 123.654 122.820 -0.000 0.000 2.019 142 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 142 A C 2.390 180.059 177.584 0.142 0.000 1.164 142 A CA 1.620 53.589 52.037 -0.114 0.000 0.644 142 A CB -0.957 17.899 19.000 -0.239 0.000 0.805 142 A HN 0.994 nan 8.150 nan 0.000 0.449 143 Q N -0.282 119.575 119.800 0.095 0.000 2.079 143 Q HA -0.238 4.102 4.340 -0.000 0.000 0.200 143 Q C 2.072 178.070 176.000 -0.003 0.000 0.974 143 Q CA 1.830 57.554 55.803 -0.133 0.000 0.840 143 Q CB -0.180 28.226 28.738 -0.553 0.000 0.898 143 Q HN 0.821 nan 8.270 nan 0.000 0.430 144 E N 0.060 120.207 120.200 -0.087 0.000 2.077 144 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 144 E C 2.010 178.574 176.600 -0.060 0.000 0.989 144 E CA 1.240 57.444 56.400 -0.326 0.000 0.800 144 E CB -0.132 29.179 29.700 -0.648 0.000 0.746 144 E HN 0.451 nan 8.360 nan 0.000 0.452 145 L N 0.644 121.915 121.223 0.080 0.000 2.156 145 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 145 L C 2.416 179.495 176.870 0.348 0.000 1.095 145 L CA 1.059 56.024 54.840 0.208 0.000 0.770 145 L CB -0.429 41.811 42.059 0.301 0.000 0.914 145 L HN 0.207 nan 8.230 nan 0.000 0.439 146 D N -0.203 120.499 120.400 0.503 0.000 2.097 146 D HA -0.260 4.380 4.640 -0.000 0.000 0.197 146 D C 2.096 178.684 176.300 0.481 0.000 0.984 146 D CA 1.222 55.599 54.000 0.627 0.000 0.826 146 D CB -0.087 41.257 40.800 0.908 0.000 0.973 146 D HN 0.312 nan 8.370 nan 0.000 0.460 147 Y N 1.347 121.890 120.300 0.406 0.000 2.128 147 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 147 Y C 2.096 178.201 175.900 0.342 0.000 1.154 147 Y CA 1.981 60.355 58.100 0.457 0.000 1.149 147 Y CB -0.150 38.547 38.460 0.395 0.000 0.976 147 Y HN -0.131 nan 8.280 nan 0.000 0.505 148 K N -0.542 119.978 120.400 0.199 0.000 2.152 148 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 148 K C 1.977 178.638 176.600 0.102 0.000 1.048 148 K CA 1.461 57.814 56.287 0.109 0.000 0.933 148 K CB -0.271 32.350 32.500 0.201 0.000 0.721 148 K HN 0.246 nan 8.250 nan 0.000 0.447 149 V N 1.171 121.178 119.914 0.155 0.000 2.323 149 V HA -0.202 3.918 4.120 -0.000 0.000 0.244 149 V C 2.161 178.307 176.094 0.088 0.000 1.041 149 V CA 1.540 63.979 62.300 0.232 0.000 1.025 149 V CB -0.365 31.580 31.823 0.204 0.000 0.656 149 V HN 0.275 nan 8.190 nan 0.000 0.451 150 R N 0.278 120.731 120.500 -0.077 0.000 2.096 150 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 150 R C 2.348 178.541 176.300 -0.178 0.000 1.127 150 R CA 1.556 57.483 56.100 -0.287 0.000 0.968 150 R CB -0.405 29.616 30.300 -0.465 0.000 0.861 150 R HN 0.331 nan 8.270 nan 0.000 0.440 151 K N 0.823 121.096 120.400 -0.212 0.000 2.032 151 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 151 K C 1.875 178.411 176.600 -0.106 0.000 1.048 151 K CA 1.546 57.712 56.287 -0.202 0.000 0.927 151 K CB -0.642 31.626 32.500 -0.386 0.000 0.712 151 K HN 0.209 nan 8.250 nan 0.000 0.441 152 Y N 0.597 120.769 120.300 -0.214 0.000 2.114 152 Y HA -0.115 4.435 4.550 -0.000 0.000 0.284 152 Y C 1.733 177.426 175.900 -0.345 0.000 1.143 152 Y CA 1.923 59.836 58.100 -0.312 0.000 1.135 152 Y CB -0.149 37.996 38.460 -0.525 0.000 0.980 152 Y HN 0.015 nan 8.280 nan 0.000 0.499 153 L N -0.536 120.632 121.223 -0.092 0.000 2.187 153 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 153 L C 2.200 178.972 176.870 -0.163 0.000 1.100 153 L CA 1.700 56.462 54.840 -0.130 0.000 0.765 153 L CB -0.770 41.218 42.059 -0.118 0.000 0.904 153 L HN 0.333 nan 8.230 nan 0.000 0.437 154 T N -1.263 113.202 114.554 -0.148 0.000 2.732 154 T HA -0.140 4.210 4.350 -0.000 0.000 0.261 154 T C 1.442 176.113 174.700 -0.047 0.000 1.040 154 T CA 1.238 63.312 62.100 -0.044 0.000 1.145 154 T CB -0.161 68.753 68.868 0.076 0.000 0.866 154 T HN 0.271 nan 8.240 nan 0.000 0.427 155 D N 1.335 121.664 120.400 -0.118 0.000 2.097 155 D HA -0.060 4.580 4.640 -0.000 0.000 0.195 155 D C 2.137 178.315 176.300 -0.203 0.000 0.989 155 D CA 0.980 54.897 54.000 -0.139 0.000 0.827 155 D CB -0.309 40.376 40.800 -0.192 0.000 0.966 155 D HN 0.306 nan 8.370 nan 0.000 0.456 156 N N -0.006 118.477 118.700 -0.362 0.000 2.336 156 N HA -0.025 4.715 4.740 -0.000 0.000 0.177 156 N C 0.996 176.394 175.510 -0.187 0.000 1.018 156 N CA 0.647 53.483 53.050 -0.357 0.000 0.878 156 N CB 0.371 38.440 38.487 -0.697 0.000 0.997 156 N HN 0.124 nan 8.380 nan 0.000 0.433 157 K N 1.010 121.334 120.400 -0.127 0.000 2.438 157 K HA 0.179 4.499 4.320 -0.000 0.000 0.205 157 K C -0.301 176.332 176.600 0.055 0.000 1.033 157 K CA -0.129 56.163 56.287 0.009 0.000 1.089 157 K CB 0.723 33.275 32.500 0.086 0.000 0.857 157 K HN 0.021 nan 8.250 nan 0.000 0.522 158 Q N 0.686 120.482 119.800 -0.007 0.000 2.452 158 Q HA -0.186 4.154 4.340 -0.000 0.000 0.318 158 Q C 0.824 176.838 176.000 0.023 0.000 1.386 158 Q CA 0.345 56.145 55.803 -0.005 0.000 0.872 158 Q CB -1.982 26.725 28.738 -0.051 0.000 1.151 158 Q HN 0.245 nan 8.270 nan 0.000 0.417 159 L N -0.822 120.412 121.223 0.019 0.000 2.083 159 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 159 L C 0.054 176.819 176.870 -0.175 0.000 1.083 159 L CA 1.915 56.716 54.840 -0.065 0.000 0.752 159 L CB 0.174 41.951 42.059 -0.469 0.000 0.899 159 L HN 0.383 nan 8.230 nan 0.000 0.433 160 Y N -1.271 119.115 120.300 0.144 0.000 2.512 160 Y HA 0.562 5.112 4.550 -0.000 0.000 0.348 160 Y C 0.195 176.133 175.900 0.062 0.000 0.990 160 Y CA -0.625 57.576 58.100 0.169 0.000 1.033 160 Y CB 1.746 40.376 38.460 0.283 0.000 1.259 160 Y HN 0.000 nan 8.280 nan 0.000 0.461 161 T N -2.125 112.386 114.554 -0.070 0.000 2.812 161 T HA 0.246 4.596 4.350 -0.000 0.000 0.294 161 T C -0.647 173.443 174.700 -1.017 0.000 1.159 161 T CA -1.110 60.627 62.100 -0.605 0.000 1.008 161 T CB 1.570 70.264 68.868 -0.289 0.000 1.289 161 T HN 0.505 nan 8.240 nan 0.000 0.514 162 N N 0.672 118.685 118.700 -1.144 0.000 3.210 162 N HA 0.413 5.153 4.740 -0.000 0.000 0.314 162 N C 0.451 175.800 175.510 -0.269 0.000 1.291 162 N CA 0.942 53.571 53.050 -0.702 0.000 1.202 162 N CB -0.923 37.334 38.487 -0.383 0.000 1.475 162 N HN 1.047 nan 8.380 nan 0.000 0.554 163 G N 0.449 109.120 108.800 -0.215 0.000 2.566 163 G HA2 0.118 4.078 3.960 -0.000 0.000 0.138 163 G HA3 0.118 4.078 3.960 -0.000 0.000 0.138 163 G C -3.039 171.828 174.900 -0.055 0.000 1.133 163 G CA -0.639 44.408 45.100 -0.088 0.000 1.037 163 G HN 0.236 nan 8.290 nan 0.000 0.491 164 P HA 0.437 nan 4.420 nan 0.000 0.273 164 P C -0.293 176.983 177.300 -0.040 0.000 1.250 164 P CA -0.040 63.034 63.100 -0.043 0.000 0.793 164 P CB 1.229 32.895 31.700 -0.057 0.000 1.011 165 S N -0.527 115.146 115.700 -0.044 0.000 2.638 165 S HA 0.290 4.760 4.470 -0.000 0.000 0.298 165 S C 1.025 175.530 174.600 -0.158 0.000 1.111 165 S CA -0.657 57.529 58.200 -0.023 0.000 1.027 165 S CB 0.805 64.067 63.200 0.102 0.000 1.064 165 S HN 0.338 nan 8.310 nan 0.000 0.525 166 K N 0.831 121.047 120.400 -0.308 0.000 2.217 166 K HA 0.064 4.384 4.320 -0.000 0.000 0.202 166 K C -0.626 175.514 176.600 -0.766 0.000 1.051 166 K CA 1.007 56.924 56.287 -0.618 0.000 0.952 166 K CB 0.008 31.955 32.500 -0.922 0.000 0.736 166 K HN 0.626 nan 8.250 nan 0.000 0.453 167 Y N -0.446 119.896 120.300 0.071 0.000 2.487 167 Y HA 0.188 4.738 4.550 -0.000 0.000 0.337 167 Y C 1.004 176.909 175.900 0.008 0.000 1.076 167 Y CA -1.063 57.099 58.100 0.103 0.000 1.115 167 Y CB 1.458 40.056 38.460 0.230 0.000 1.235 167 Y HN -0.168 nan 8.280 nan 0.000 0.468 168 E N 0.850 121.150 120.200 0.166 0.000 2.060 168 E HA 0.005 4.355 4.350 -0.000 0.000 0.189 168 E C 0.276 176.935 176.600 0.098 0.000 0.974 168 E CA 1.255 57.673 56.400 0.030 0.000 0.808 168 E CB 0.149 29.886 29.700 0.061 0.000 0.768 168 E HN 0.749 nan 8.360 nan 0.000 0.453 169 T N -3.226 111.533 114.554 0.341 0.000 2.865 169 T HA 0.806 5.156 4.350 -0.000 0.000 0.294 169 T C -0.030 175.001 174.700 0.553 0.000 1.119 169 T CA -0.466 61.941 62.100 0.512 0.000 1.007 169 T CB 1.958 71.007 68.868 0.301 0.000 1.225 169 T HN 0.197 nan 8.240 nan 0.000 0.515 170 G N 0.352 109.412 108.800 0.434 0.000 2.442 170 G HA2 0.566 4.526 3.960 -0.000 0.000 0.296 170 G HA3 0.566 4.526 3.960 -0.000 0.000 0.296 170 G C -1.892 172.909 174.900 -0.166 0.000 1.564 170 G CA -0.544 44.618 45.100 0.104 0.000 0.828 170 G HN 1.664 nan 8.290 nan 0.000 0.571 171 Y N -0.755 119.147 120.300 -0.664 0.000 2.641 171 Y HA 0.791 5.341 4.550 -0.000 0.000 0.333 171 Y C -1.408 174.029 175.900 -0.771 0.000 1.174 171 Y CA -1.597 56.030 58.100 -0.789 0.000 1.057 171 Y CB 1.297 39.635 38.460 -0.202 0.000 1.322 171 Y HN 0.780 nan 8.280 nan 0.000 0.457 172 I N 2.979 123.248 120.570 -0.502 0.000 2.525 172 I HA 0.542 4.712 4.170 -0.000 0.000 0.301 172 I C -1.174 174.862 176.117 -0.134 0.000 0.992 172 I CA -0.971 60.118 61.300 -0.352 0.000 1.162 172 I CB 1.473 39.404 38.000 -0.115 0.000 1.332 172 I HN 0.771 nan 8.210 nan 0.000 0.458 173 K N 6.894 127.094 120.400 -0.334 0.000 2.507 173 K HA 0.392 4.712 4.320 -0.000 0.000 0.252 173 K C -1.921 174.350 176.600 -0.547 0.000 0.943 173 K CA -0.535 55.626 56.287 -0.210 0.000 0.808 173 K CB 1.263 33.802 32.500 0.064 0.000 1.142 173 K HN 0.425 nan 8.250 nan 0.000 0.426 174 F N 4.372 124.018 119.950 -0.506 0.000 2.408 174 F HA 0.442 4.969 4.527 -0.000 0.000 0.344 174 F C 0.436 176.001 175.800 -0.392 0.000 1.112 174 F CA -0.713 56.952 58.000 -0.558 0.000 1.096 174 F CB 0.997 39.383 39.000 -1.023 0.000 1.129 174 F HN 0.265 nan 8.300 nan 0.000 0.486 175 I N 5.338 125.866 120.570 -0.070 0.000 2.502 175 I HA 0.298 4.468 4.170 -0.000 0.000 0.276 175 I C -2.481 173.653 176.117 0.027 0.000 1.057 175 I CA -1.974 59.315 61.300 -0.018 0.000 1.163 175 I CB 0.886 38.865 38.000 -0.035 0.000 1.288 175 I HN 0.304 nan 8.210 nan 0.000 0.479 176 P HA 0.182 nan 4.420 nan 0.000 0.274 176 P C 0.562 177.897 177.300 0.058 0.000 1.231 176 P CA -0.563 62.591 63.100 0.090 0.000 0.790 176 P CB 1.311 33.099 31.700 0.147 0.000 0.951 177 K N 1.418 121.844 120.400 0.044 0.000 1.965 177 K HA -0.109 4.211 4.320 -0.000 0.000 0.214 177 K C 1.190 177.810 176.600 0.032 0.000 1.046 177 K CA 1.529 57.833 56.287 0.029 0.000 0.944 177 K CB -0.247 32.266 32.500 0.021 0.000 0.726 177 K HN 0.392 nan 8.250 nan 0.000 0.441 178 N N 0.328 119.049 118.700 0.035 0.000 2.353 178 N HA -0.031 4.709 4.740 -0.000 0.000 0.185 178 N C 0.400 175.935 175.510 0.042 0.000 1.098 178 N CA 0.347 53.417 53.050 0.032 0.000 0.872 178 N CB 0.588 39.090 38.487 0.025 0.000 0.970 178 N HN 0.175 nan 8.380 nan 0.000 0.467 179 K N 0.912 121.348 120.400 0.060 0.000 2.210 179 K HA 0.646 4.966 4.320 -0.000 0.000 0.236 179 K C 0.112 176.769 176.600 0.096 0.000 1.016 179 K CA -0.242 56.090 56.287 0.075 0.000 0.913 179 K CB -0.478 32.078 32.500 0.093 0.000 1.141 179 K HN 0.182 nan 8.250 nan 0.000 0.462 180 E N 0.414 120.679 120.200 0.109 0.000 2.313 180 E HA 0.459 4.809 4.350 -0.000 0.000 0.276 180 E C 0.439 177.171 176.600 0.220 0.000 1.031 180 E CA -0.063 56.413 56.400 0.127 0.000 0.857 180 E CB 0.456 30.216 29.700 0.100 0.000 1.040 180 E HN 1.247 nan 8.360 nan 0.000 0.408 181 S N 1.179 116.990 115.700 0.184 0.000 2.564 181 S HA 0.664 5.134 4.470 -0.000 0.000 0.278 181 S C -0.009 174.773 174.600 0.303 0.000 1.333 181 S CA -0.312 58.001 58.200 0.188 0.000 1.048 181 S CB -0.409 62.843 63.200 0.086 0.000 0.900 181 S HN 1.028 nan 8.310 nan 0.000 0.505 182 F N 0.510 120.536 119.950 0.126 0.000 2.654 182 F HA 0.950 5.477 4.527 0.000 0.000 0.334 182 F C -0.582 175.318 175.800 0.167 0.000 1.078 182 F CA -1.501 56.542 58.000 0.072 0.000 0.986 182 F CB 1.134 40.074 39.000 -0.100 0.000 1.362 182 F HN 0.783 nan 8.300 nan 0.000 0.498 183 W N -0.395 120.923 121.300 0.029 0.000 3.074 183 W HA 0.708 5.368 4.660 0.000 0.000 0.332 183 W C -2.918 173.619 176.519 0.030 0.000 1.253 183 W CA -2.088 55.207 57.345 -0.083 0.000 1.180 183 W CB 0.728 30.193 29.460 0.008 0.000 1.445 183 W HN 0.632 nan 8.180 nan 0.000 0.573 184 F N 1.358 121.571 119.950 0.437 0.000 2.551 184 F HA 0.220 4.747 4.527 -0.000 0.000 0.316 184 F C 0.225 176.247 175.800 0.371 0.000 1.089 184 F CA -1.000 57.143 58.000 0.239 0.000 0.915 184 F CB 2.104 41.281 39.000 0.295 0.000 1.186 184 F HN 0.094 nan 8.300 nan 0.000 0.456 185 D N 2.219 122.922 120.400 0.506 0.000 2.264 185 D HA 0.164 4.804 4.640 -0.000 0.000 0.250 185 D C 0.508 177.103 176.300 0.492 0.000 1.113 185 D CA -0.038 54.235 54.000 0.454 0.000 0.871 185 D CB 0.877 41.906 40.800 0.382 0.000 1.167 185 D HN 0.504 nan 8.370 nan 0.000 0.447 186 F N 2.045 122.070 119.950 0.125 0.000 2.502 186 F HA 0.015 4.542 4.527 -0.000 0.000 0.298 186 F C 0.633 176.225 175.800 -0.346 0.000 1.111 186 F CA 0.242 58.122 58.000 -0.200 0.000 1.445 186 F CB 0.273 38.868 39.000 -0.675 0.000 1.081 186 F HN 0.199 nan 8.300 nan 0.000 0.558 187 F N 0.206 120.478 119.950 0.535 0.000 2.546 187 F HA 0.401 4.928 4.527 -0.000 0.000 0.320 187 F C -2.256 173.740 175.800 0.326 0.000 1.076 187 F CA -2.744 55.439 58.000 0.306 0.000 0.928 187 F CB 1.367 40.544 39.000 0.296 0.000 1.189 187 F HN -0.366 nan 8.300 nan 0.000 0.465 188 P HA 0.253 nan 4.420 nan 0.000 0.301 188 P C -1.049 175.983 177.300 -0.445 0.000 1.309 188 P CA -0.573 62.445 63.100 -0.136 0.000 0.782 188 P CB 0.972 32.269 31.700 -0.671 0.000 1.282 189 E N 0.144 120.077 120.200 -0.444 0.000 2.408 189 E HA 0.039 4.389 4.350 -0.000 0.000 0.259 189 E C -1.538 175.051 176.600 -0.019 0.000 1.110 189 E CA -1.247 54.958 56.400 -0.325 0.000 0.929 189 E CB -0.483 29.147 29.700 -0.116 0.000 0.971 189 E HN 0.325 nan 8.360 nan 0.000 0.438 190 P HA -0.199 nan 4.420 nan 0.000 0.217 190 P C -0.371 177.057 177.300 0.213 0.000 1.162 190 P CA 1.557 64.721 63.100 0.106 0.000 0.901 190 P CB 0.249 31.992 31.700 0.072 0.000 0.793 191 E N -0.458 119.851 120.200 0.181 0.000 2.129 191 E HA 0.403 4.753 4.350 -0.000 0.000 0.268 191 E C -0.217 176.518 176.600 0.226 0.000 0.900 191 E CA -0.499 55.998 56.400 0.161 0.000 0.755 191 E CB 0.851 30.595 29.700 0.074 0.000 1.117 191 E HN 0.190 nan 8.360 nan 0.000 0.410 192 F N -0.709 119.261 119.950 0.033 0.000 2.894 192 F HA 0.786 5.313 4.527 -0.000 0.000 0.332 192 F C -0.613 175.223 175.800 0.060 0.000 1.192 192 F CA -0.903 57.125 58.000 0.047 0.000 0.980 192 F CB 1.893 40.929 39.000 0.059 0.000 1.448 192 F HN 0.038 nan 8.300 nan 0.000 0.514 193 T N 0.085 114.678 114.554 0.064 0.000 2.933 193 T HA 0.227 4.577 4.350 -0.000 0.000 0.305 193 T C 0.116 174.939 174.700 0.204 0.000 1.092 193 T CA -0.364 61.715 62.100 -0.035 0.000 1.008 193 T CB 2.127 70.996 68.868 0.002 0.000 1.102 193 T HN 0.808 nan 8.240 nan 0.000 0.469 194 Q N 0.972 120.851 119.800 0.132 0.000 2.112 194 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 194 Q C 2.258 178.231 176.000 -0.044 0.000 0.987 194 Q CA 1.955 57.862 55.803 0.174 0.000 0.858 194 Q CB -0.143 28.680 28.738 0.141 0.000 0.905 194 Q HN 0.679 nan 8.270 nan 0.000 0.420 195 S N -0.004 115.475 115.700 -0.368 0.000 2.400 195 S HA -0.157 4.313 4.470 -0.000 0.000 0.232 195 S C 1.706 176.252 174.600 -0.089 0.000 1.025 195 S CA 1.081 58.924 58.200 -0.596 0.000 0.993 195 S CB 0.076 62.921 63.200 -0.592 0.000 0.808 195 S HN 0.182 nan 8.310 nan 0.000 0.478 196 K N -0.332 120.063 120.400 -0.009 0.000 2.137 196 K HA 0.035 4.355 4.320 -0.000 0.000 0.202 196 K C 1.888 178.476 176.600 -0.020 0.000 1.052 196 K CA 0.921 57.211 56.287 0.004 0.000 0.961 196 K CB -0.739 31.795 32.500 0.057 0.000 0.741 196 K HN 0.601 nan 8.250 nan 0.000 0.452 197 Y N 2.108 122.417 120.300 0.016 0.000 2.181 197 Y HA -0.115 4.435 4.550 -0.000 0.000 0.288 197 Y C 1.728 177.545 175.900 -0.139 0.000 1.146 197 Y CA 1.318 59.412 58.100 -0.010 0.000 1.164 197 Y CB -0.286 38.227 38.460 0.088 0.000 0.982 197 Y HN -0.104 nan 8.280 nan 0.000 0.515 198 L N 0.384 121.570 121.223 -0.062 0.000 2.675 198 L HA -0.150 4.190 4.340 -0.000 0.000 0.238 198 L C 1.972 178.494 176.870 -0.580 0.000 1.155 198 L CA 0.282 55.037 54.840 -0.142 0.000 0.881 198 L CB -0.522 41.773 42.059 0.393 0.000 1.008 198 L HN 0.394 nan 8.230 nan 0.000 0.443 199 M N 0.152 119.279 119.600 -0.789 0.000 2.374 199 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 199 M C 2.248 178.116 176.300 -0.720 0.000 1.067 199 M CA 1.468 56.151 55.300 -1.029 0.000 1.103 199 M CB -0.417 31.806 32.600 -0.628 0.000 1.402 199 M HN 0.421 nan 8.290 nan 0.000 0.444 200 I N -2.881 117.216 120.570 -0.789 0.000 2.800 200 I HA -0.246 3.924 4.170 -0.000 0.000 0.266 200 I C 1.150 176.856 176.117 -0.686 0.000 1.249 200 I CA 1.424 62.222 61.300 -0.837 0.000 1.458 200 I CB -0.717 36.490 38.000 -1.321 0.000 1.093 200 I HN 0.137 nan 8.210 nan 0.000 0.466 201 Y N 0.923 121.032 120.300 -0.318 0.000 2.449 201 Y HA 0.235 4.785 4.550 -0.000 0.000 0.254 201 Y C 2.304 178.201 175.900 -0.006 0.000 1.140 201 Y CA -0.528 57.511 58.100 -0.101 0.000 1.272 201 Y CB -0.441 38.039 38.460 0.034 0.000 1.114 201 Y HN 0.111 nan 8.280 nan 0.000 0.525 202 K N 1.049 121.473 120.400 0.041 0.000 2.103 202 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 202 K C 1.286 177.945 176.600 0.098 0.000 1.048 202 K CA 1.954 58.309 56.287 0.113 0.000 0.930 202 K CB -0.090 32.403 32.500 -0.013 0.000 0.716 202 K HN 0.404 nan 8.250 nan 0.000 0.444 203 D N -0.261 120.160 120.400 0.035 0.000 2.310 203 D HA -0.197 4.443 4.640 -0.000 0.000 0.212 203 D C 0.321 176.649 176.300 0.046 0.000 0.965 203 D CA 0.743 54.755 54.000 0.020 0.000 0.879 203 D CB -0.658 40.115 40.800 -0.045 0.000 0.921 203 D HN 0.232 nan 8.370 nan 0.000 0.510 204 N N -0.206 118.541 118.700 0.077 0.000 2.735 204 N HA -0.248 4.492 4.740 -0.000 0.000 0.248 204 N C -1.057 174.476 175.510 0.038 0.000 1.083 204 N CA 0.847 53.942 53.050 0.074 0.000 0.703 204 N CB -1.234 37.309 38.487 0.093 0.000 1.005 204 N HN 0.345 nan 8.380 nan 0.000 0.550 205 E N 0.488 120.682 120.200 -0.011 0.000 2.498 205 E HA 0.111 4.461 4.350 -0.000 0.000 0.252 205 E C -0.076 176.510 176.600 -0.023 0.000 1.025 205 E CA 0.498 56.842 56.400 -0.094 0.000 0.938 205 E CB 0.257 29.749 29.700 -0.346 0.000 0.947 205 E HN 0.316 nan 8.360 nan 0.000 0.478 206 T N 2.937 117.492 114.554 0.002 0.000 2.797 206 T HA 0.605 4.955 4.350 -0.000 0.000 0.279 206 T C -0.055 174.671 174.700 0.044 0.000 0.991 206 T CA -0.938 61.178 62.100 0.025 0.000 0.979 206 T CB 0.497 69.386 68.868 0.035 0.000 0.943 206 T HN 0.310 nan 8.240 nan 0.000 0.444 207 L N 2.041 123.298 121.223 0.058 0.000 2.313 207 L HA 0.548 4.888 4.340 -0.000 0.000 0.268 207 L C -0.106 176.794 176.870 0.050 0.000 1.010 207 L CA -1.266 53.622 54.840 0.080 0.000 0.814 207 L CB 1.698 43.819 42.059 0.103 0.000 1.304 207 L HN 0.711 nan 8.230 nan 0.000 0.441 208 D N -0.344 120.085 120.400 0.048 0.000 2.336 208 D HA 0.054 4.694 4.640 -0.000 0.000 0.249 208 D C 1.102 177.418 176.300 0.025 0.000 1.213 208 D CA -0.166 53.851 54.000 0.028 0.000 0.870 208 D CB 1.201 42.016 40.800 0.025 0.000 1.076 208 D HN 0.515 nan 8.370 nan 0.000 0.483 209 S N 3.118 118.826 115.700 0.013 0.000 2.500 209 S HA -0.217 4.253 4.470 -0.000 0.000 0.239 209 S C 1.561 176.163 174.600 0.003 0.000 0.989 209 S CA 0.558 58.764 58.200 0.009 0.000 0.951 209 S CB -0.189 63.009 63.200 -0.004 0.000 0.759 209 S HN 0.512 nan 8.310 nan 0.000 0.523 210 N N 1.624 120.326 118.700 0.003 0.000 2.415 210 N HA -0.008 4.732 4.740 -0.000 0.000 0.176 210 N C 1.531 177.040 175.510 -0.001 0.000 1.042 210 N CA 1.513 54.562 53.050 -0.001 0.000 0.902 210 N CB -0.025 38.462 38.487 0.000 0.000 0.986 210 N HN 0.714 nan 8.380 nan 0.000 0.447 211 T N -4.279 110.279 114.554 0.006 0.000 3.004 211 T HA 0.325 4.675 4.350 -0.000 0.000 0.266 211 T C 0.349 175.053 174.700 0.007 0.000 0.986 211 T CA -0.448 61.656 62.100 0.005 0.000 0.902 211 T CB -0.147 68.728 68.868 0.011 0.000 1.118 211 T HN -0.132 nan 8.240 nan 0.000 0.522 212 S N 1.884 117.595 115.700 0.017 0.000 2.601 212 S HA 0.530 5.000 4.470 -0.000 0.000 0.271 212 S C -0.350 174.243 174.600 -0.012 0.000 1.305 212 S CA -0.686 57.529 58.200 0.025 0.000 1.022 212 S CB 1.248 64.490 63.200 0.071 0.000 0.940 212 S HN 0.527 nan 8.310 nan 0.000 0.525 213 Q N 0.465 120.245 119.800 -0.034 0.000 2.433 213 Q HA 0.670 5.010 4.340 -0.000 0.000 0.279 213 Q C -1.183 174.717 176.000 -0.166 0.000 1.105 213 Q CA -0.574 55.171 55.803 -0.097 0.000 0.815 213 Q CB 2.081 30.762 28.738 -0.096 0.000 1.403 213 Q HN 0.563 nan 8.270 nan 0.000 0.435 214 I N 0.972 121.389 120.570 -0.255 0.000 2.499 214 I HA 0.379 4.549 4.170 -0.000 0.000 0.288 214 I C -0.908 174.963 176.117 -0.410 0.000 1.048 214 I CA -0.490 60.563 61.300 -0.411 0.000 1.062 214 I CB 2.234 39.964 38.000 -0.450 0.000 1.238 214 I HN 0.492 nan 8.210 nan 0.000 0.426 215 E N 4.361 124.300 120.200 -0.435 0.000 2.248 215 E HA 0.668 5.018 4.350 -0.000 0.000 0.267 215 E C -1.445 174.786 176.600 -0.614 0.000 0.877 215 E CA -0.676 55.427 56.400 -0.495 0.000 0.759 215 E CB 3.179 32.666 29.700 -0.355 0.000 1.182 215 E HN 0.229 nan 8.360 nan 0.000 0.418 216 V N 3.276 122.734 119.914 -0.761 0.000 2.680 216 V HA 0.436 4.556 4.120 -0.000 0.000 0.309 216 V C -1.355 174.135 176.094 -1.007 0.000 1.052 216 V CA -0.729 61.151 62.300 -0.701 0.000 0.908 216 V CB 1.169 32.789 31.823 -0.337 0.000 1.001 216 V HN 0.600 nan 8.190 nan 0.000 0.431 217 Y N 4.669 124.497 120.300 -0.786 0.000 2.346 217 Y HA 0.752 5.302 4.550 -0.000 0.000 0.332 217 Y C -0.343 175.273 175.900 -0.473 0.000 0.985 217 Y CA -0.598 57.115 58.100 -0.646 0.000 1.112 217 Y CB 1.719 39.670 38.460 -0.849 0.000 1.170 217 Y HN 0.402 nan 8.280 nan 0.000 0.447 218 L N 2.826 123.939 121.223 -0.183 0.000 2.354 218 L HA 0.871 5.211 4.340 -0.000 0.000 0.264 218 L C -0.283 176.581 176.870 -0.009 0.000 1.008 218 L CA -0.901 53.856 54.840 -0.138 0.000 0.819 218 L CB 2.707 44.491 42.059 -0.458 0.000 1.339 218 L HN 0.653 nan 8.230 nan 0.000 0.420 219 T N -2.494 112.135 114.554 0.124 0.000 2.900 219 T HA 0.666 5.016 4.350 -0.000 0.000 0.295 219 T C -0.106 174.752 174.700 0.264 0.000 1.044 219 T CA -0.614 61.582 62.100 0.159 0.000 0.995 219 T CB 1.794 70.739 68.868 0.128 0.000 1.072 219 T HN 0.666 nan 8.240 nan 0.000 0.473 220 T N 0.000 114.685 114.554 0.219 0.000 3.816 220 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 220 T CA 0.000 62.212 62.100 0.186 0.000 1.349 220 T CB 0.000 68.945 68.868 0.129 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658