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 1fzy_1_B DATA FIRST_RESID 2 DATA SEQUENCE SRAKRIMKEI QAVKDDPAAH ITLEFVSESD IHHLKGTFLG PPGTPYEGGK DATA SEQUENCE FVVDIEVPME YPFKPPKMQF DTKVYHPNIS SVTGAICLDI LKNAWSPVIT DATA SEQUENCE LKSALISLQA LLQSPEPNDP QDAEVAQHYL RDRESFNKTA ALWTRLYAS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.641 174.600 0.068 0.000 1.055 2 S CA 0.000 58.240 58.200 0.066 0.000 1.107 2 S CB 0.000 63.230 63.200 0.049 0.000 0.593 3 R N 2.424 122.974 120.500 0.083 0.000 2.092 3 R HA 0.333 4.675 4.340 0.003 0.000 0.231 3 R C 2.434 178.773 176.300 0.065 0.000 1.119 3 R CA 2.308 58.462 56.100 0.091 0.000 0.970 3 R CB -1.551 28.832 30.300 0.139 0.000 0.864 3 R HN 1.324 nan 8.270 nan 0.000 0.440 4 A N 0.847 123.693 122.820 0.044 0.000 1.968 4 A HA -0.065 4.257 4.320 0.003 0.000 0.217 4 A C 2.274 179.880 177.584 0.037 0.000 1.169 4 A CA 1.696 53.742 52.037 0.016 0.000 0.638 4 A CB -0.323 18.685 19.000 0.012 0.000 0.812 4 A HN 0.577 nan 8.150 nan 0.000 0.446 5 K N -0.428 119.998 120.400 0.042 0.000 2.002 5 K HA -0.224 4.098 4.320 0.003 0.000 0.209 5 K C 2.316 178.948 176.600 0.053 0.000 1.048 5 K CA 1.673 57.986 56.287 0.043 0.000 0.930 5 K CB -0.168 32.355 32.500 0.039 0.000 0.714 5 K HN 0.280 nan 8.250 nan 0.000 0.438 6 R N 1.386 121.920 120.500 0.055 0.000 2.096 6 R HA -0.098 4.244 4.340 0.003 0.000 0.240 6 R C 1.981 178.349 176.300 0.113 0.000 1.139 6 R CA 1.788 57.929 56.100 0.067 0.000 0.952 6 R CB -0.706 29.618 30.300 0.040 0.000 0.854 6 R HN 0.349 nan 8.270 nan 0.000 0.436 7 I N 0.056 120.694 120.570 0.113 0.000 2.163 7 I HA -0.319 3.852 4.170 0.003 0.000 0.243 7 I C 2.046 178.217 176.117 0.090 0.000 1.085 7 I CA 1.336 62.688 61.300 0.086 0.000 1.347 7 I CB -0.345 37.673 38.000 0.031 0.000 1.044 7 I HN 0.201 nan 8.210 nan 0.000 0.408 8 M N 0.929 120.602 119.600 0.121 0.000 2.108 8 M HA -0.218 4.263 4.480 0.003 0.000 0.261 8 M C 2.751 179.095 176.300 0.073 0.000 1.066 8 M CA 2.287 57.667 55.300 0.134 0.000 1.107 8 M CB -1.608 31.056 32.600 0.106 0.000 1.356 8 M HN 0.302 nan 8.290 nan 0.000 0.406 9 K N 0.520 120.955 120.400 0.059 0.000 2.152 9 K HA -0.155 4.167 4.320 0.003 0.000 0.206 9 K C 1.767 178.387 176.600 0.035 0.000 1.048 9 K CA 1.529 57.841 56.287 0.042 0.000 0.933 9 K CB -0.951 31.573 32.500 0.040 0.000 0.721 9 K HN 0.463 nan 8.250 nan 0.000 0.447 10 E N 0.414 120.639 120.200 0.042 0.000 2.085 10 E HA -0.126 4.225 4.350 0.003 0.000 0.194 10 E C 2.056 178.639 176.600 -0.027 0.000 0.994 10 E CA 1.213 57.626 56.400 0.022 0.000 0.801 10 E CB -0.225 29.485 29.700 0.016 0.000 0.743 10 E HN 0.531 nan 8.360 nan 0.000 0.453 11 I N 1.059 121.596 120.570 -0.054 0.000 2.226 11 I HA -0.246 3.925 4.170 0.003 0.000 0.245 11 I C 2.516 178.618 176.117 -0.024 0.000 1.100 11 I CA 1.188 62.444 61.300 -0.074 0.000 1.374 11 I CB -1.052 36.913 38.000 -0.060 0.000 1.057 11 I HN 0.132 nan 8.210 nan 0.000 0.413 12 Q N 1.258 121.059 119.800 0.002 0.000 2.119 12 Q HA -0.053 4.289 4.340 0.003 0.000 0.201 12 Q C 2.241 178.242 176.000 0.001 0.000 0.972 12 Q CA 2.006 57.814 55.803 0.007 0.000 0.847 12 Q CB -0.316 28.432 28.738 0.017 0.000 0.903 12 Q HN 0.448 nan 8.270 nan 0.000 0.433 13 A N -0.617 122.204 122.820 0.002 0.000 1.908 13 A HA -0.145 4.177 4.320 0.003 0.000 0.218 13 A C 2.242 179.825 177.584 -0.002 0.000 1.181 13 A CA 1.730 53.768 52.037 0.003 0.000 0.627 13 A CB -0.817 18.188 19.000 0.009 0.000 0.818 13 A HN 0.269 nan 8.150 nan 0.000 0.445 14 V N 0.103 120.011 119.914 -0.010 0.000 2.358 14 V HA -0.243 3.879 4.120 0.003 0.000 0.246 14 V C 2.377 178.461 176.094 -0.016 0.000 1.047 14 V CA 2.255 64.547 62.300 -0.013 0.000 1.035 14 V CB -0.626 31.181 31.823 -0.027 0.000 0.658 14 V HN 0.548 nan 8.190 nan 0.000 0.452 15 K N -0.174 120.216 120.400 -0.017 0.000 2.148 15 K HA -0.139 4.183 4.320 0.003 0.000 0.204 15 K C 1.635 178.228 176.600 -0.011 0.000 1.050 15 K CA 1.340 57.617 56.287 -0.017 0.000 0.942 15 K CB -0.218 32.275 32.500 -0.011 0.000 0.724 15 K HN 0.432 nan 8.250 nan 0.000 0.446 16 D N 0.857 121.254 120.400 -0.006 0.000 2.347 16 D HA -0.083 4.559 4.640 0.003 0.000 0.215 16 D C 0.148 176.448 176.300 -0.001 0.000 0.976 16 D CA 0.960 54.959 54.000 -0.002 0.000 0.884 16 D CB 0.099 40.899 40.800 0.001 0.000 0.915 16 D HN 0.065 nan 8.370 nan 0.000 0.526 17 D N 0.044 120.443 120.400 -0.001 0.000 2.634 17 D HA 0.094 4.736 4.640 0.003 0.000 0.318 17 D C -1.573 174.729 176.300 0.004 0.000 1.226 17 D CA -1.890 52.113 54.000 0.006 0.000 0.899 17 D CB 1.122 41.928 40.800 0.010 0.000 1.025 17 D HN -0.049 nan 8.370 nan 0.000 0.501 18 P HA -0.133 nan 4.420 nan 0.000 0.218 18 P C 1.218 178.520 177.300 0.002 0.000 1.148 18 P CA 0.650 63.733 63.100 -0.027 0.000 0.822 18 P CB 0.303 31.986 31.700 -0.028 0.000 0.784 19 A N 0.450 123.298 122.820 0.046 0.000 2.070 19 A HA 0.026 4.347 4.320 0.003 0.000 0.220 19 A C 2.400 180.072 177.584 0.147 0.000 1.159 19 A CA 1.631 53.730 52.037 0.103 0.000 0.656 19 A CB -1.259 17.784 19.000 0.071 0.000 0.800 19 A HN 0.261 nan 8.150 nan 0.000 0.453 20 A N -2.144 120.739 122.820 0.105 0.000 2.066 20 A HA 0.112 4.434 4.320 0.003 0.000 0.218 20 A C 0.971 178.680 177.584 0.209 0.000 1.157 20 A CA 1.134 53.243 52.037 0.120 0.000 0.670 20 A CB -0.531 18.512 19.000 0.070 0.000 0.804 20 A HN 0.756 nan 8.150 nan 0.000 0.453 21 H N -1.858 117.243 119.070 0.052 0.000 2.770 21 H HA -0.118 4.440 4.556 0.004 0.000 0.309 21 H C -0.528 174.850 175.328 0.082 0.000 1.206 21 H CA 0.664 56.749 56.048 0.063 0.000 1.147 21 H CB -1.371 28.436 29.762 0.075 0.000 1.422 21 H HN 0.331 nan 8.280 nan 0.000 0.420 22 I N 0.755 121.386 120.570 0.102 0.000 2.460 22 I HA 0.374 4.545 4.170 0.003 0.000 0.298 22 I C 0.995 177.130 176.117 0.030 0.000 0.989 22 I CA -0.217 61.142 61.300 0.098 0.000 1.173 22 I CB 1.714 39.762 38.000 0.080 0.000 1.338 22 I HN 0.320 nan 8.210 nan 0.000 0.456 23 T N 4.701 119.272 114.554 0.027 0.000 2.876 23 T HA 0.727 5.079 4.350 0.003 0.000 0.289 23 T C -0.859 173.818 174.700 -0.038 0.000 1.014 23 T CA -0.745 61.344 62.100 -0.017 0.000 0.986 23 T CB 2.013 70.867 68.868 -0.023 0.000 1.021 23 T HN 0.447 nan 8.240 nan 0.000 0.458 24 L N 2.104 123.280 121.223 -0.078 0.000 2.406 24 L HA 0.605 4.946 4.340 0.003 0.000 0.272 24 L C -0.837 175.916 176.870 -0.196 0.000 0.980 24 L CA -0.555 54.202 54.840 -0.138 0.000 0.831 24 L CB 1.910 43.875 42.059 -0.156 0.000 1.253 24 L HN 0.889 nan 8.230 nan 0.000 0.406 25 E N 3.139 123.207 120.200 -0.221 0.000 2.317 25 E HA 0.408 4.760 4.350 0.003 0.000 0.270 25 E C -1.406 175.029 176.600 -0.274 0.000 0.885 25 E CA -0.725 55.549 56.400 -0.209 0.000 0.760 25 E CB 2.657 32.304 29.700 -0.088 0.000 1.227 25 E HN 0.256 nan 8.360 nan 0.000 0.434 26 F N 0.885 120.788 119.950 -0.077 0.000 2.459 26 F HA 0.016 4.545 4.527 0.003 0.000 0.346 26 F C 1.400 177.127 175.800 -0.123 0.000 1.128 26 F CA -0.195 57.749 58.000 -0.093 0.000 1.268 26 F CB 0.571 39.533 39.000 -0.063 0.000 1.161 26 F HN 0.276 nan 8.300 nan 0.000 0.583 27 V N 0.231 120.148 119.914 0.006 0.000 2.436 27 V HA -0.009 4.112 4.120 0.003 0.000 0.240 27 V C 0.524 176.603 176.094 -0.025 0.000 1.040 27 V CA 1.302 63.523 62.300 -0.131 0.000 1.052 27 V CB -0.069 31.447 31.823 -0.512 0.000 0.707 27 V HN 0.790 nan 8.190 nan 0.000 0.469 28 S N -0.990 114.728 115.700 0.029 0.000 2.732 28 S HA 0.361 4.833 4.470 0.003 0.000 0.293 28 S C 0.764 175.377 174.600 0.022 0.000 1.159 28 S CA 0.041 58.263 58.200 0.036 0.000 0.847 28 S CB 1.969 65.203 63.200 0.057 0.000 1.169 28 S HN 0.457 nan 8.310 nan 0.000 0.501 29 E N 0.743 120.947 120.200 0.007 0.000 2.077 29 E HA -0.119 4.233 4.350 0.003 0.000 0.193 29 E C 0.874 177.447 176.600 -0.045 0.000 0.989 29 E CA 1.744 58.132 56.400 -0.021 0.000 0.800 29 E CB -0.231 29.461 29.700 -0.013 0.000 0.746 29 E HN 0.455 nan 8.360 nan 0.000 0.452 30 S N 0.087 115.774 115.700 -0.023 0.000 2.629 30 S HA 0.098 4.570 4.470 0.003 0.000 0.236 30 S C -0.610 173.981 174.600 -0.016 0.000 1.010 30 S CA -0.475 57.703 58.200 -0.036 0.000 0.981 30 S CB 0.596 63.786 63.200 -0.017 0.000 0.919 30 S HN 0.238 nan 8.310 nan 0.000 0.514 31 D N 1.966 122.376 120.400 0.016 0.000 2.313 31 D HA 0.199 4.840 4.640 0.003 0.000 0.239 31 D C 0.574 176.925 176.300 0.086 0.000 1.142 31 D CA -0.177 53.876 54.000 0.088 0.000 0.847 31 D CB 0.703 41.598 40.800 0.159 0.000 1.082 31 D HN 0.110 nan 8.370 nan 0.000 0.480 32 I N 3.725 124.350 120.570 0.093 0.000 3.645 32 I HA -0.077 4.095 4.170 0.003 0.000 0.300 32 I C 0.521 176.699 176.117 0.102 0.000 1.260 32 I CA 0.424 61.754 61.300 0.050 0.000 1.365 32 I CB 0.091 38.033 38.000 -0.097 0.000 1.077 32 I HN 0.386 nan 8.210 nan 0.000 0.439 33 H N -1.395 117.757 119.070 0.136 0.000 2.553 33 H HA 0.152 4.710 4.556 0.003 0.000 0.265 33 H C 0.301 175.687 175.328 0.096 0.000 0.964 33 H CA 0.219 56.309 56.048 0.070 0.000 1.156 33 H CB -0.055 29.717 29.762 0.016 0.000 1.411 33 H HN 0.249 nan 8.280 nan 0.000 0.558 34 H N 0.427 119.573 119.070 0.127 0.000 2.595 34 H HA 0.393 4.951 4.556 0.003 0.000 0.313 34 H C -1.186 174.164 175.328 0.037 0.000 1.023 34 H CA -0.833 55.249 56.048 0.057 0.000 1.218 34 H CB 0.459 30.257 29.762 0.060 0.000 1.403 34 H HN 0.028 nan 8.280 nan 0.000 0.477 35 L N 3.864 125.081 121.223 -0.010 0.000 2.257 35 L HA 0.459 4.801 4.340 0.003 0.000 0.257 35 L C -0.777 175.978 176.870 -0.193 0.000 1.033 35 L CA -1.018 53.707 54.840 -0.193 0.000 0.835 35 L CB 1.757 43.652 42.059 -0.274 0.000 1.398 35 L HN 0.510 nan 8.230 nan 0.000 0.429 36 K N 0.514 120.798 120.400 -0.193 0.000 2.376 36 K HA 0.728 5.050 4.320 0.003 0.000 0.257 36 K C -0.523 176.009 176.600 -0.113 0.000 0.939 36 K CA -0.420 55.787 56.287 -0.134 0.000 0.809 36 K CB 1.945 34.372 32.500 -0.121 0.000 1.121 36 K HN 0.773 nan 8.250 nan 0.000 0.425 37 G N 0.809 109.560 108.800 -0.082 0.000 2.420 37 G HA2 0.577 4.539 3.960 0.003 0.000 0.331 37 G HA3 0.577 4.539 3.960 0.003 0.000 0.331 37 G C -0.618 174.283 174.900 0.002 0.000 1.168 37 G CA -0.417 44.658 45.100 -0.041 0.000 0.936 37 G HN 0.469 nan 8.290 nan 0.000 0.479 38 T N -1.250 113.328 114.554 0.041 0.000 2.900 38 T HA 0.781 5.133 4.350 0.003 0.000 0.295 38 T C -0.688 174.121 174.700 0.181 0.000 1.044 38 T CA -0.786 61.343 62.100 0.048 0.000 0.995 38 T CB 1.602 70.466 68.868 -0.006 0.000 1.072 38 T HN 1.047 nan 8.240 nan 0.000 0.473 39 F N 0.475 120.500 119.950 0.124 0.000 2.650 39 F HA 0.850 5.378 4.527 0.002 0.000 0.320 39 F C -1.789 174.156 175.800 0.240 0.000 1.091 39 F CA -1.836 56.256 58.000 0.153 0.000 0.962 39 F CB 1.095 40.167 39.000 0.120 0.000 1.363 39 F HN 0.564 nan 8.300 nan 0.000 0.482 40 L N 1.697 123.141 121.223 0.368 0.000 2.344 40 L HA 0.656 4.997 4.340 0.003 0.000 0.272 40 L C 0.743 177.890 176.870 0.462 0.000 1.035 40 L CA -1.176 53.827 54.840 0.271 0.000 0.807 40 L CB 1.489 43.649 42.059 0.167 0.000 1.237 40 L HN 1.010 nan 8.230 nan 0.000 0.442 41 G N 1.898 110.984 108.800 0.478 0.000 2.380 41 G HA2 0.257 4.219 3.960 0.003 0.000 0.242 41 G HA3 0.257 4.219 3.960 0.003 0.000 0.242 41 G C -2.366 172.745 174.900 0.351 0.000 1.298 41 G CA -0.619 44.812 45.100 0.553 0.000 0.878 41 G HN 0.362 nan 8.290 nan 0.000 0.542 42 P HA 0.152 nan 4.420 nan 0.000 0.268 42 P C -2.459 174.949 177.300 0.180 0.000 1.205 42 P CA -1.124 62.096 63.100 0.200 0.000 0.771 42 P CB 0.942 32.738 31.700 0.159 0.000 0.858 43 P HA 0.036 nan 4.420 nan 0.000 0.274 43 P C 0.760 178.118 177.300 0.097 0.000 1.231 43 P CA 0.602 63.762 63.100 0.099 0.000 0.790 43 P CB 0.177 31.917 31.700 0.066 0.000 0.951 44 G N 0.383 109.232 108.800 0.083 0.000 2.143 44 G HA2 -0.178 3.784 3.960 0.003 0.000 0.248 44 G HA3 -0.178 3.784 3.960 0.003 0.000 0.248 44 G C 0.200 175.156 174.900 0.093 0.000 0.991 44 G CA 0.552 45.697 45.100 0.074 0.000 0.689 44 G HN 0.972 nan 8.290 nan 0.000 0.522 45 T N -3.743 110.883 114.554 0.119 0.000 2.901 45 T HA 0.780 5.132 4.350 0.003 0.000 0.293 45 T C -1.413 173.321 174.700 0.056 0.000 1.084 45 T CA -0.837 61.348 62.100 0.143 0.000 1.008 45 T CB 2.905 71.946 68.868 0.288 0.000 1.170 45 T HN -0.059 nan 8.240 nan 0.000 0.509 46 P HA 0.012 nan 4.420 nan 0.000 0.234 46 P C 0.299 177.395 177.300 -0.340 0.000 1.167 46 P CA 0.683 63.615 63.100 -0.279 0.000 0.763 46 P CB -0.272 31.170 31.700 -0.431 0.000 0.835 47 Y N -0.287 120.120 120.300 0.178 0.000 2.457 47 Y HA 0.225 4.777 4.550 0.003 0.000 0.263 47 Y C 1.345 177.416 175.900 0.284 0.000 1.164 47 Y CA -0.568 57.707 58.100 0.291 0.000 1.274 47 Y CB -0.273 38.343 38.460 0.259 0.000 1.097 47 Y HN 0.004 nan 8.280 nan 0.000 0.523 48 E N 0.524 120.879 120.200 0.258 0.000 2.413 48 E HA 0.222 4.573 4.350 0.003 0.000 0.263 48 E C 1.184 177.866 176.600 0.138 0.000 1.015 48 E CA 1.070 57.585 56.400 0.192 0.000 0.916 48 E CB 0.287 30.059 29.700 0.119 0.000 0.947 48 E HN 0.563 nan 8.360 nan 0.000 0.440 49 G N 2.607 111.471 108.800 0.106 0.000 2.241 49 G HA2 -0.245 3.717 3.960 0.003 0.000 0.244 49 G HA3 -0.245 3.717 3.960 0.003 0.000 0.244 49 G C 0.414 175.317 174.900 0.004 0.000 0.998 49 G CA -0.041 45.085 45.100 0.044 0.000 0.621 49 G HN 0.863 nan 8.290 nan 0.000 0.519 50 G N -0.032 108.784 108.800 0.027 0.000 2.420 50 G HA2 0.552 4.513 3.960 0.003 0.000 0.284 50 G HA3 0.552 4.513 3.960 0.003 0.000 0.284 50 G C -0.327 174.365 174.900 -0.347 0.000 1.177 50 G CA 0.232 45.189 45.100 -0.237 0.000 0.841 50 G HN 0.536 nan 8.290 nan 0.000 0.527 51 K N 1.354 121.455 120.400 -0.499 0.000 2.307 51 K HA 0.490 4.812 4.320 0.003 0.000 0.263 51 K C -1.337 174.900 176.600 -0.605 0.000 0.973 51 K CA -0.643 55.415 56.287 -0.382 0.000 0.846 51 K CB 0.723 33.117 32.500 -0.177 0.000 1.100 51 K HN 0.265 nan 8.250 nan 0.000 0.438 52 F N 3.245 122.984 119.950 -0.353 0.000 2.436 52 F HA 0.331 4.859 4.527 0.002 0.000 0.340 52 F C -0.103 175.530 175.800 -0.278 0.000 1.113 52 F CA -0.876 56.928 58.000 -0.326 0.000 1.022 52 F CB 1.776 40.442 39.000 -0.556 0.000 1.128 52 F HN 0.063 nan 8.300 nan 0.000 0.466 53 V N 4.394 124.338 119.914 0.050 0.000 2.394 53 V HA 0.501 4.623 4.120 0.003 0.000 0.282 53 V C -0.437 175.636 176.094 -0.034 0.000 1.031 53 V CA -0.761 61.538 62.300 -0.002 0.000 0.881 53 V CB 1.518 33.346 31.823 0.007 0.000 0.982 53 V HN 0.499 nan 8.190 nan 0.000 0.451 54 V N 3.683 123.528 119.914 -0.115 0.000 2.444 54 V HA 0.322 4.443 4.120 0.003 0.000 0.294 54 V C -0.310 175.716 176.094 -0.113 0.000 1.022 54 V CA -0.685 61.481 62.300 -0.225 0.000 0.850 54 V CB 1.827 33.449 31.823 -0.334 0.000 0.992 54 V HN 0.976 nan 8.190 nan 0.000 0.426 55 D N 4.323 124.684 120.400 -0.065 0.000 2.351 55 D HA 0.460 5.102 4.640 0.003 0.000 0.251 55 D C -0.575 175.720 176.300 -0.009 0.000 1.137 55 D CA 0.096 54.099 54.000 0.006 0.000 0.879 55 D CB 0.734 41.580 40.800 0.075 0.000 1.181 55 D HN 0.473 nan 8.370 nan 0.000 0.448 56 I N 2.719 123.301 120.570 0.019 0.000 2.418 56 I HA 0.440 4.612 4.170 0.003 0.000 0.287 56 I C 0.001 176.142 176.117 0.040 0.000 1.008 56 I CA -0.693 60.590 61.300 -0.028 0.000 1.104 56 I CB 1.802 39.742 38.000 -0.099 0.000 1.264 56 I HN 0.461 nan 8.210 nan 0.000 0.438 57 E N 6.321 126.500 120.200 -0.035 0.000 2.145 57 E HA 0.564 4.915 4.350 0.003 0.000 0.262 57 E C -0.648 175.885 176.600 -0.111 0.000 0.883 57 E CA -0.737 55.633 56.400 -0.048 0.000 0.748 57 E CB 1.754 31.396 29.700 -0.096 0.000 1.140 57 E HN 0.539 nan 8.360 nan 0.000 0.417 58 V N 0.732 120.580 119.914 -0.110 0.000 2.509 58 V HA 0.798 4.919 4.120 0.003 0.000 0.284 58 V C -2.264 173.837 176.094 0.012 0.000 1.047 58 V CA -1.987 60.192 62.300 -0.202 0.000 0.952 58 V CB 1.316 32.838 31.823 -0.501 0.000 0.988 58 V HN 0.627 nan 8.190 nan 0.000 0.469 59 P HA 0.189 nan 4.420 nan 0.000 0.274 59 P C 0.442 177.798 177.300 0.094 0.000 1.246 59 P CA -0.498 62.610 63.100 0.012 0.000 0.795 59 P CB 0.981 32.682 31.700 0.002 0.000 1.006 60 M N 0.833 120.424 119.600 -0.015 0.000 2.279 60 M HA -0.117 4.364 4.480 0.003 0.000 0.264 60 M C 1.478 177.867 176.300 0.148 0.000 1.062 60 M CA 1.845 57.162 55.300 0.029 0.000 1.099 60 M CB -0.909 31.671 32.600 -0.032 0.000 1.394 60 M HN 0.395 nan 8.290 nan 0.000 0.426 61 E N -1.831 118.450 120.200 0.134 0.000 2.479 61 E HA -0.026 4.325 4.350 0.003 0.000 0.193 61 E C -0.487 176.204 176.600 0.151 0.000 1.049 61 E CA -0.303 56.199 56.400 0.170 0.000 0.870 61 E CB 0.045 29.838 29.700 0.156 0.000 0.944 61 E HN 0.381 nan 8.360 nan 0.000 0.492 62 Y N 2.580 122.881 120.300 0.002 0.000 2.805 62 Y HA -0.055 4.497 4.550 0.002 0.000 0.337 62 Y C -1.496 174.279 175.900 -0.209 0.000 1.252 62 Y CA -1.387 56.659 58.100 -0.090 0.000 1.515 62 Y CB 0.750 39.183 38.460 -0.045 0.000 1.305 62 Y HN 0.001 nan 8.280 nan 0.000 0.600 63 P HA 0.028 nan 4.420 nan 0.000 0.256 63 P C 0.104 177.032 177.300 -0.619 0.000 1.384 63 P CA 0.741 63.061 63.100 -1.300 0.000 0.879 63 P CB -0.360 30.679 31.700 -1.102 0.000 1.403 64 F N 0.001 119.965 119.950 0.024 0.000 2.749 64 F HA 0.263 4.791 4.527 0.003 0.000 0.300 64 F C 1.246 177.139 175.800 0.154 0.000 1.103 64 F CA -0.072 58.007 58.000 0.131 0.000 1.342 64 F CB 0.309 39.348 39.000 0.065 0.000 1.098 64 F HN -0.236 nan 8.300 nan 0.000 0.586 65 K N 1.458 121.923 120.400 0.109 0.000 2.259 65 K HA 0.329 4.650 4.320 0.003 0.000 0.249 65 K C -2.556 173.748 176.600 -0.493 0.000 0.942 65 K CA -2.198 54.056 56.287 -0.055 0.000 0.816 65 K CB 1.728 34.229 32.500 0.001 0.000 1.155 65 K HN -0.288 nan 8.250 nan 0.000 0.428 66 P HA 0.070 nan 4.420 nan 0.000 0.270 66 P C -2.656 174.271 177.300 -0.622 0.000 1.223 66 P CA -1.038 61.332 63.100 -1.217 0.000 0.785 66 P CB 0.005 31.346 31.700 -0.599 0.000 0.923 67 P HA 0.273 nan 4.420 nan 0.000 0.284 67 P C -0.670 176.484 177.300 -0.244 0.000 1.258 67 P CA -0.527 62.351 63.100 -0.369 0.000 0.824 67 P CB 0.990 32.451 31.700 -0.398 0.000 1.038 68 K N 2.820 123.118 120.400 -0.169 0.000 2.262 68 K HA 0.392 4.713 4.320 0.003 0.000 0.282 68 K C -0.391 176.155 176.600 -0.091 0.000 1.066 68 K CA -0.260 55.961 56.287 -0.110 0.000 0.901 68 K CB 0.058 32.507 32.500 -0.086 0.000 1.089 68 K HN 0.460 nan 8.250 nan 0.000 0.476 69 M N 3.660 123.216 119.600 -0.074 0.000 2.383 69 M HA 0.318 4.800 4.480 0.003 0.000 0.325 69 M C -1.016 175.257 176.300 -0.045 0.000 1.092 69 M CA -0.625 54.628 55.300 -0.078 0.000 0.961 69 M CB 2.293 34.834 32.600 -0.098 0.000 1.672 69 M HN 0.464 nan 8.290 nan 0.000 0.438 70 Q N 2.109 121.878 119.800 -0.051 0.000 2.268 70 Q HA 0.442 4.783 4.340 0.003 0.000 0.266 70 Q C -1.557 174.449 176.000 0.010 0.000 1.006 70 Q CA -0.559 55.264 55.803 0.034 0.000 0.824 70 Q CB 2.715 31.487 28.738 0.055 0.000 1.306 70 Q HN 0.547 nan 8.270 nan 0.000 0.424 71 F N 2.238 122.230 119.950 0.069 0.000 2.590 71 F HA -0.075 4.453 4.527 0.002 0.000 0.389 71 F C 1.205 177.054 175.800 0.081 0.000 1.049 71 F CA 0.640 58.697 58.000 0.095 0.000 1.199 71 F CB 0.482 39.550 39.000 0.112 0.000 1.058 71 F HN 0.601 nan 8.300 nan 0.000 0.556 72 D N 1.014 121.524 120.400 0.182 0.000 2.137 72 D HA -0.067 4.575 4.640 0.003 0.000 0.202 72 D C 0.834 177.238 176.300 0.173 0.000 0.970 72 D CA 0.989 55.072 54.000 0.139 0.000 0.837 72 D CB -0.334 40.513 40.800 0.078 0.000 0.981 72 D HN 0.374 nan 8.370 nan 0.000 0.475 73 T N 1.826 116.529 114.554 0.249 0.000 2.867 73 T HA -0.019 4.332 4.350 0.003 0.000 0.297 73 T C 0.487 175.365 174.700 0.297 0.000 0.989 73 T CA 0.050 62.313 62.100 0.272 0.000 1.159 73 T CB 0.853 69.941 68.868 0.368 0.000 0.928 73 T HN -0.057 nan 8.240 nan 0.000 0.538 74 K N 3.456 123.949 120.400 0.154 0.000 2.383 74 K HA 0.357 4.678 4.320 0.003 0.000 0.286 74 K C -0.969 175.871 176.600 0.401 0.000 1.051 74 K CA -0.332 56.018 56.287 0.105 0.000 0.974 74 K CB 0.270 32.524 32.500 -0.410 0.000 0.968 74 K HN 0.344 nan 8.250 nan 0.000 0.475 75 V N 4.760 124.921 119.914 0.413 0.000 2.789 75 V HA 0.199 4.321 4.120 0.003 0.000 0.311 75 V C -1.277 174.985 176.094 0.280 0.000 1.073 75 V CA -1.030 61.509 62.300 0.398 0.000 0.921 75 V CB 1.494 33.270 31.823 -0.078 0.000 1.009 75 V HN 0.648 nan 8.190 nan 0.000 0.426 76 Y N 4.072 124.402 120.300 0.049 0.000 2.595 76 Y HA 0.683 5.234 4.550 0.002 0.000 0.336 76 Y C -0.293 175.680 175.900 0.121 0.000 0.996 76 Y CA -0.044 57.852 58.100 -0.341 0.000 1.260 76 Y CB 0.365 38.223 38.460 -1.003 0.000 1.108 76 Y HN 0.844 nan 8.280 nan 0.000 0.509 77 H N 5.659 124.633 119.070 -0.160 0.000 3.086 77 H HA 0.303 4.860 4.556 0.002 0.000 0.353 77 H C -2.425 172.768 175.328 -0.226 0.000 1.134 77 H CA -1.904 54.129 56.048 -0.024 0.000 1.248 77 H CB 2.478 32.136 29.762 -0.172 0.000 1.878 77 H HN 0.256 nan 8.280 nan 0.000 0.527 78 P HA -0.140 nan 4.420 nan 0.000 0.217 78 P C -0.170 176.989 177.300 -0.236 0.000 1.151 78 P CA 1.660 64.463 63.100 -0.494 0.000 0.849 78 P CB 0.209 31.462 31.700 -0.745 0.000 0.787 79 N N -1.577 117.091 118.700 -0.054 0.000 2.238 79 N HA 0.227 4.969 4.740 0.003 0.000 0.222 79 N C -0.174 175.362 175.510 0.042 0.000 1.133 79 N CA 0.069 53.138 53.050 0.030 0.000 0.854 79 N CB 0.185 38.709 38.487 0.062 0.000 1.041 79 N HN 0.151 nan 8.380 nan 0.000 0.510 80 I N -0.332 120.243 120.570 0.009 0.000 2.534 80 I HA 0.192 4.364 4.170 0.003 0.000 0.288 80 I C -0.263 175.834 176.117 -0.034 0.000 1.077 80 I CA -0.985 60.287 61.300 -0.047 0.000 1.051 80 I CB 2.054 39.902 38.000 -0.253 0.000 1.234 80 I HN -0.109 nan 8.210 nan 0.000 0.425 81 S N 3.074 118.782 115.700 0.014 0.000 2.515 81 S HA 0.018 4.489 4.470 0.003 0.000 0.285 81 S C 1.397 176.035 174.600 0.062 0.000 1.265 81 S CA -0.038 58.180 58.200 0.030 0.000 1.079 81 S CB 0.571 63.803 63.200 0.054 0.000 0.877 81 S HN 0.775 nan 8.310 nan 0.000 0.493 82 S N 4.088 119.830 115.700 0.071 0.000 2.507 82 S HA -0.046 4.425 4.470 0.003 0.000 0.235 82 S C 1.299 176.056 174.600 0.261 0.000 0.988 82 S CA 0.831 59.160 58.200 0.216 0.000 0.944 82 S CB -0.180 63.149 63.200 0.216 0.000 0.762 82 S HN 0.576 nan 8.310 nan 0.000 0.526 83 V N 1.720 121.725 119.914 0.152 0.000 2.690 83 V HA 0.055 4.177 4.120 0.003 0.000 0.240 83 V C 2.734 178.878 176.094 0.082 0.000 1.078 83 V CA 1.493 63.860 62.300 0.111 0.000 1.102 83 V CB -0.304 31.572 31.823 0.089 0.000 0.800 83 V HN 0.765 nan 8.190 nan 0.000 0.479 84 T N -3.224 111.380 114.554 0.083 0.000 2.990 84 T HA 0.337 4.689 4.350 0.003 0.000 0.250 84 T C 1.560 176.324 174.700 0.106 0.000 1.041 84 T CA 1.043 63.190 62.100 0.077 0.000 1.010 84 T CB 0.914 69.819 68.868 0.060 0.000 1.003 84 T HN 1.016 nan 8.240 nan 0.000 0.499 85 G N 1.661 110.540 108.800 0.132 0.000 2.159 85 G HA2 -0.038 3.924 3.960 0.003 0.000 0.256 85 G HA3 -0.038 3.924 3.960 0.003 0.000 0.256 85 G C 0.347 175.378 174.900 0.217 0.000 0.977 85 G CA -0.021 45.205 45.100 0.210 0.000 0.652 85 G HN 1.213 nan 8.290 nan 0.000 0.531 86 A N -0.283 122.616 122.820 0.131 0.000 2.483 86 A HA 0.631 4.952 4.320 0.003 0.000 0.238 86 A C 0.530 178.185 177.584 0.118 0.000 1.070 86 A CA 0.509 52.609 52.037 0.105 0.000 0.770 86 A CB 0.270 19.307 19.000 0.062 0.000 1.008 86 A HN 0.875 nan 8.150 nan 0.000 0.497 87 I N 0.840 121.477 120.570 0.113 0.000 2.530 87 I HA 0.298 4.470 4.170 0.003 0.000 0.297 87 I C -0.345 175.809 176.117 0.062 0.000 1.011 87 I CA -0.442 60.929 61.300 0.117 0.000 1.107 87 I CB 1.931 40.026 38.000 0.159 0.000 1.285 87 I HN 0.627 nan 8.210 nan 0.000 0.436 88 C N 7.778 127.105 119.300 0.045 0.000 2.225 88 C HA 0.756 5.217 4.460 0.003 0.000 0.323 88 C C -0.796 174.208 174.990 0.024 0.000 1.164 88 C CA -0.290 58.744 59.018 0.026 0.000 1.565 88 C CB -0.722 27.022 27.740 0.007 0.000 2.124 88 C HN 0.618 nan 8.230 nan 0.000 0.461 89 L N 6.933 128.174 121.223 0.030 0.000 2.526 89 L HA 0.462 4.804 4.340 0.003 0.000 0.263 89 L C 0.852 177.748 176.870 0.043 0.000 0.943 89 L CA 0.089 54.947 54.840 0.031 0.000 0.859 89 L CB 1.540 43.620 42.059 0.036 0.000 1.313 89 L HN 0.745 nan 8.230 nan 0.000 0.406 90 D N 4.036 124.460 120.400 0.040 0.000 2.123 90 D HA -0.241 4.400 4.640 0.003 0.000 0.196 90 D C 1.606 177.958 176.300 0.087 0.000 0.992 90 D CA 2.266 56.296 54.000 0.050 0.000 0.833 90 D CB -0.414 40.407 40.800 0.035 0.000 0.954 90 D HN 0.717 nan 8.370 nan 0.000 0.455 91 I N -2.364 118.271 120.570 0.110 0.000 2.756 91 I HA -0.086 4.085 4.170 0.003 0.000 0.262 91 I C 1.451 177.744 176.117 0.294 0.000 1.225 91 I CA 0.594 62.015 61.300 0.201 0.000 1.472 91 I CB -0.222 37.891 38.000 0.187 0.000 1.094 91 I HN -0.142 nan 8.210 nan 0.000 0.454 92 L N 1.132 122.453 121.223 0.165 0.000 2.558 92 L HA 0.165 4.507 4.340 0.003 0.000 0.225 92 L C 2.236 179.137 176.870 0.050 0.000 1.128 92 L CA 1.216 56.108 54.840 0.087 0.000 0.868 92 L CB -1.071 41.013 42.059 0.041 0.000 1.006 92 L HN 0.454 nan 8.230 nan 0.000 0.454 93 K N -1.009 119.438 120.400 0.078 0.000 2.758 93 K HA 0.247 4.568 4.320 0.003 0.000 0.247 93 K C 1.479 178.127 176.600 0.079 0.000 1.155 93 K CA 0.518 56.839 56.287 0.056 0.000 1.011 93 K CB -0.355 32.171 32.500 0.044 0.000 1.633 93 K HN 0.125 nan 8.250 nan 0.000 0.438 94 N N -0.243 118.507 118.700 0.083 0.000 2.184 94 N HA 0.228 4.970 4.740 0.003 0.000 0.206 94 N C 0.512 176.088 175.510 0.109 0.000 1.151 94 N CA 0.774 53.877 53.050 0.088 0.000 0.878 94 N CB 1.422 39.944 38.487 0.057 0.000 1.014 94 N HN 0.483 nan 8.380 nan 0.000 0.512 95 A N -0.002 122.892 122.820 0.124 0.000 2.610 95 A HA 0.100 4.421 4.320 0.003 0.000 0.286 95 A C 0.144 177.814 177.584 0.143 0.000 1.306 95 A CA -0.646 51.453 52.037 0.102 0.000 0.942 95 A CB -0.311 18.726 19.000 0.062 0.000 1.112 95 A HN 0.323 nan 8.150 nan 0.000 0.527 96 W N 0.625 121.934 121.300 0.016 0.000 2.184 96 W HA 0.523 5.185 4.660 0.002 0.000 0.338 96 W C -0.514 176.014 176.519 0.015 0.000 1.257 96 W CA 0.412 57.768 57.345 0.017 0.000 1.243 96 W CB 1.125 30.603 29.460 0.030 0.000 1.122 96 W HN 0.242 nan 8.180 nan 0.000 0.585 97 S N 4.438 119.554 115.700 -0.974 0.000 2.546 97 S HA 0.417 4.889 4.470 0.003 0.000 0.274 97 S C -2.048 171.906 174.600 -1.077 0.000 1.121 97 S CA -1.392 56.386 58.200 -0.704 0.000 0.887 97 S CB 2.145 65.101 63.200 -0.407 0.000 1.094 97 S HN 0.280 nan 8.310 nan 0.000 0.474 98 P HA 0.005 nan 4.420 nan 0.000 0.234 98 P C 1.306 178.410 177.300 -0.326 0.000 1.167 98 P CA 0.556 63.460 63.100 -0.326 0.000 0.763 98 P CB -0.184 31.451 31.700 -0.109 0.000 0.835 99 V N -4.027 115.687 119.914 -0.335 0.000 3.041 99 V HA 0.039 4.161 4.120 0.003 0.000 0.260 99 V C 1.005 176.932 176.094 -0.278 0.000 1.105 99 V CA 0.478 62.636 62.300 -0.236 0.000 1.125 99 V CB -1.105 30.613 31.823 -0.175 0.000 0.730 99 V HN -0.084 nan 8.190 nan 0.000 0.479 100 I N 3.194 123.469 120.570 -0.492 0.000 2.496 100 I HA 0.276 4.448 4.170 0.003 0.000 0.285 100 I C 0.941 176.930 176.117 -0.214 0.000 1.080 100 I CA 0.389 61.416 61.300 -0.454 0.000 1.404 100 I CB 1.108 38.603 38.000 -0.842 0.000 1.403 100 I HN 0.394 nan 8.210 nan 0.000 0.539 101 T N 3.171 117.707 114.554 -0.030 0.000 2.936 101 T HA 0.438 4.790 4.350 0.003 0.000 0.282 101 T C 1.123 175.939 174.700 0.193 0.000 1.003 101 T CA -0.890 61.276 62.100 0.109 0.000 1.005 101 T CB 1.457 70.353 68.868 0.048 0.000 1.097 101 T HN 0.449 nan 8.240 nan 0.000 0.532 102 L N 0.240 121.583 121.223 0.200 0.000 2.131 102 L HA -0.026 4.316 4.340 0.003 0.000 0.210 102 L C 2.965 179.869 176.870 0.056 0.000 1.092 102 L CA 1.327 56.240 54.840 0.122 0.000 0.759 102 L CB -0.552 41.523 42.059 0.028 0.000 0.903 102 L HN 0.827 nan 8.230 nan 0.000 0.435 103 K N 0.452 120.876 120.400 0.039 0.000 2.009 103 K HA -0.216 4.106 4.320 0.003 0.000 0.210 103 K C 2.363 178.967 176.600 0.007 0.000 1.049 103 K CA 2.010 58.308 56.287 0.018 0.000 0.929 103 K CB -0.047 32.461 32.500 0.013 0.000 0.714 103 K HN 0.357 nan 8.250 nan 0.000 0.440 104 S N -0.099 115.606 115.700 0.009 0.000 2.428 104 S HA 0.006 4.477 4.470 0.003 0.000 0.230 104 S C 2.137 176.727 174.600 -0.017 0.000 1.014 104 S CA 0.687 58.877 58.200 -0.016 0.000 0.957 104 S CB -0.046 63.135 63.200 -0.031 0.000 0.784 104 S HN 0.386 nan 8.310 nan 0.000 0.499 105 A N 2.172 125.014 122.820 0.037 0.000 1.902 105 A HA 0.160 4.482 4.320 0.003 0.000 0.217 105 A C 2.286 179.841 177.584 -0.047 0.000 1.181 105 A CA 1.332 53.402 52.037 0.056 0.000 0.623 105 A CB -0.851 18.257 19.000 0.181 0.000 0.818 105 A HN 0.541 nan 8.150 nan 0.000 0.443 106 L N -0.568 120.619 121.223 -0.061 0.000 2.046 106 L HA -0.163 4.179 4.340 0.003 0.000 0.208 106 L C 2.419 179.101 176.870 -0.313 0.000 1.077 106 L CA 1.195 55.949 54.840 -0.145 0.000 0.747 106 L CB -0.493 41.558 42.059 -0.012 0.000 0.896 106 L HN 0.369 nan 8.230 nan 0.000 0.432 107 I N -0.306 120.156 120.570 -0.179 0.000 2.361 107 I HA -0.283 3.888 4.170 0.003 0.000 0.251 107 I C 2.714 178.696 176.117 -0.226 0.000 1.133 107 I CA 1.543 62.731 61.300 -0.187 0.000 1.413 107 I CB -0.312 37.640 38.000 -0.080 0.000 1.073 107 I HN 0.361 nan 8.210 nan 0.000 0.424 108 S N 0.891 116.484 115.700 -0.179 0.000 2.453 108 S HA -0.026 4.445 4.470 0.003 0.000 0.231 108 S C 1.925 176.399 174.600 -0.211 0.000 1.005 108 S CA 0.509 58.619 58.200 -0.149 0.000 0.949 108 S CB -0.521 62.633 63.200 -0.077 0.000 0.774 108 S HN 0.422 nan 8.310 nan 0.000 0.510 109 L N 0.818 121.844 121.223 -0.328 0.000 2.093 109 L HA -0.050 4.292 4.340 0.003 0.000 0.208 109 L C 3.127 179.647 176.870 -0.583 0.000 1.085 109 L CA 1.519 56.129 54.840 -0.384 0.000 0.755 109 L CB -0.604 41.220 42.059 -0.391 0.000 0.904 109 L HN 0.436 nan 8.230 nan 0.000 0.435 110 Q N 0.056 119.346 119.800 -0.850 0.000 2.124 110 Q HA -0.215 4.126 4.340 0.003 0.000 0.202 110 Q C 2.265 178.124 176.000 -0.234 0.000 0.977 110 Q CA 1.717 57.182 55.803 -0.563 0.000 0.850 110 Q CB -0.000 28.507 28.738 -0.385 0.000 0.901 110 Q HN 0.538 nan 8.270 nan 0.000 0.429 111 A N 0.379 123.076 122.820 -0.205 0.000 1.929 111 A HA -0.132 4.190 4.320 0.003 0.000 0.216 111 A C 1.912 179.438 177.584 -0.097 0.000 1.176 111 A CA 0.908 52.881 52.037 -0.106 0.000 0.628 111 A CB -0.552 18.396 19.000 -0.085 0.000 0.816 111 A HN 0.451 nan 8.150 nan 0.000 0.444 112 L N 0.154 121.286 121.223 -0.150 0.000 2.046 112 L HA -0.126 4.215 4.340 0.003 0.000 0.208 112 L C 2.242 178.999 176.870 -0.188 0.000 1.077 112 L CA 1.684 56.441 54.840 -0.137 0.000 0.747 112 L CB -0.568 41.389 42.059 -0.170 0.000 0.896 112 L HN 0.409 nan 8.230 nan 0.000 0.432 113 L N -0.828 120.163 121.223 -0.386 0.000 2.042 113 L HA -0.269 4.073 4.340 0.003 0.000 0.210 113 L C 2.649 179.540 176.870 0.035 0.000 1.076 113 L CA 1.916 56.472 54.840 -0.472 0.000 0.749 113 L CB -0.712 40.954 42.059 -0.656 0.000 0.893 113 L HN 0.477 nan 8.230 nan 0.000 0.432 114 Q N -0.113 119.713 119.800 0.042 0.000 2.119 114 Q HA -0.087 4.255 4.340 0.003 0.000 0.201 114 Q C 0.351 176.425 176.000 0.123 0.000 0.972 114 Q CA 1.148 57.025 55.803 0.123 0.000 0.847 114 Q CB 0.306 29.088 28.738 0.074 0.000 0.903 114 Q HN 0.264 nan 8.270 nan 0.000 0.433 115 S N 1.985 117.731 115.700 0.076 0.000 2.252 115 S HA 0.397 4.869 4.470 0.003 0.000 0.187 115 S C -2.586 172.018 174.600 0.007 0.000 1.587 115 S CA -1.145 57.083 58.200 0.047 0.000 1.215 115 S CB 1.558 64.772 63.200 0.023 0.000 1.085 115 S HN 0.210 nan 8.310 nan 0.000 0.466 116 P HA 0.077 nan 4.420 nan 0.000 0.267 116 P C -0.479 176.646 177.300 -0.292 0.000 1.200 116 P CA 0.035 62.918 63.100 -0.362 0.000 0.772 116 P CB 0.397 31.479 31.700 -1.029 0.000 0.855 117 E N 3.932 123.979 120.200 -0.256 0.000 2.916 117 E HA 0.155 4.507 4.350 0.003 0.000 0.217 117 E C -1.955 174.526 176.600 -0.199 0.000 1.100 117 E CA -1.572 54.730 56.400 -0.163 0.000 0.891 117 E CB 0.651 30.300 29.700 -0.084 0.000 1.311 117 E HN 0.328 nan 8.360 nan 0.000 0.421 118 P HA -0.159 nan 4.420 nan 0.000 0.218 118 P C 0.627 177.869 177.300 -0.098 0.000 1.146 118 P CA 1.080 64.065 63.100 -0.192 0.000 0.813 118 P CB 0.279 31.946 31.700 -0.054 0.000 0.778 119 N N -1.519 117.140 118.700 -0.068 0.000 2.353 119 N HA -0.016 4.725 4.740 0.003 0.000 0.185 119 N C -0.104 175.381 175.510 -0.042 0.000 1.098 119 N CA 0.605 53.630 53.050 -0.042 0.000 0.872 119 N CB -0.156 38.315 38.487 -0.026 0.000 0.970 119 N HN 0.049 nan 8.380 nan 0.000 0.467 120 D N 0.736 121.104 120.400 -0.054 0.000 2.412 120 D HA 0.179 4.821 4.640 0.003 0.000 0.276 120 D C -2.701 173.565 176.300 -0.057 0.000 1.196 120 D CA -2.112 51.862 54.000 -0.043 0.000 0.905 120 D CB 1.189 41.970 40.800 -0.031 0.000 1.081 120 D HN 0.036 nan 8.370 nan 0.000 0.502 121 P HA 0.073 nan 4.420 nan 0.000 0.276 121 P C 0.158 177.431 177.300 -0.046 0.000 1.230 121 P CA -0.137 62.921 63.100 -0.070 0.000 0.776 121 P CB 2.149 33.809 31.700 -0.067 0.000 0.888 122 Q N 1.827 121.599 119.800 -0.048 0.000 2.259 122 Q HA 0.046 4.387 4.340 0.003 0.000 0.201 122 Q C 0.121 176.104 176.000 -0.029 0.000 0.938 122 Q CA 1.271 57.059 55.803 -0.024 0.000 0.872 122 Q CB 0.086 28.820 28.738 -0.007 0.000 0.971 122 Q HN 0.422 nan 8.270 nan 0.000 0.494 123 D N -0.297 120.068 120.400 -0.057 0.000 2.461 123 D HA 0.322 4.964 4.640 0.003 0.000 0.240 123 D C 0.114 176.375 176.300 -0.065 0.000 1.094 123 D CA 0.195 54.160 54.000 -0.059 0.000 0.868 123 D CB 1.488 42.232 40.800 -0.092 0.000 1.062 123 D HN 0.255 nan 8.370 nan 0.000 0.530 124 A N 3.902 126.702 122.820 -0.034 0.000 1.865 124 A HA -0.226 4.096 4.320 0.003 0.000 0.217 124 A C 1.901 179.474 177.584 -0.018 0.000 1.191 124 A CA 1.663 53.684 52.037 -0.025 0.000 0.623 124 A CB -0.287 18.708 19.000 -0.008 0.000 0.826 124 A HN 0.586 nan 8.150 nan 0.000 0.444 125 E N -0.417 119.780 120.200 -0.004 0.000 2.051 125 E HA -0.119 4.233 4.350 0.003 0.000 0.192 125 E C 1.876 178.493 176.600 0.028 0.000 0.991 125 E CA 1.473 57.888 56.400 0.024 0.000 0.799 125 E CB -0.313 29.416 29.700 0.048 0.000 0.748 125 E HN 0.254 nan 8.360 nan 0.000 0.449 126 V N 0.625 120.499 119.914 -0.066 0.000 2.343 126 V HA -0.260 3.861 4.120 0.003 0.000 0.247 126 V C 2.297 178.334 176.094 -0.095 0.000 1.051 126 V CA 1.803 63.994 62.300 -0.181 0.000 1.036 126 V CB -0.847 30.679 31.823 -0.496 0.000 0.654 126 V HN 0.449 nan 8.190 nan 0.000 0.451 127 A N -0.844 121.902 122.820 -0.122 0.000 1.933 127 A HA -0.274 4.048 4.320 0.003 0.000 0.218 127 A C 2.164 179.741 177.584 -0.011 0.000 1.175 127 A CA 1.811 53.773 52.037 -0.124 0.000 0.628 127 A CB -0.438 18.488 19.000 -0.124 0.000 0.814 127 A HN 0.632 nan 8.150 nan 0.000 0.444 128 Q N -1.484 118.331 119.800 0.025 0.000 2.084 128 Q HA -0.214 4.128 4.340 0.003 0.000 0.202 128 Q C 2.028 178.109 176.000 0.135 0.000 0.978 128 Q CA 1.636 57.474 55.803 0.058 0.000 0.844 128 Q CB -0.362 28.404 28.738 0.047 0.000 0.898 128 Q HN 0.948 nan 8.270 nan 0.000 0.426 129 H N -0.887 118.223 119.070 0.067 0.000 2.353 129 H HA -0.204 4.354 4.556 0.003 0.000 0.300 129 H C 1.961 177.369 175.328 0.134 0.000 1.090 129 H CA 1.249 57.386 56.048 0.149 0.000 1.327 129 H CB 0.081 30.021 29.762 0.297 0.000 1.383 129 H HN 0.297 nan 8.280 nan 0.000 0.508 130 Y N 1.045 121.297 120.300 -0.080 0.000 2.181 130 Y HA -0.189 4.362 4.550 0.002 0.000 0.288 130 Y C 2.248 178.022 175.900 -0.210 0.000 1.146 130 Y CA 1.435 59.279 58.100 -0.427 0.000 1.164 130 Y CB -0.281 37.639 38.460 -0.899 0.000 0.982 130 Y HN 0.153 nan 8.280 nan 0.000 0.515 131 L N -0.445 120.745 121.223 -0.056 0.000 2.056 131 L HA -0.180 4.161 4.340 0.003 0.000 0.207 131 L C 2.534 179.361 176.870 -0.071 0.000 1.078 131 L CA 1.434 56.227 54.840 -0.079 0.000 0.749 131 L CB -0.442 41.616 42.059 -0.003 0.000 0.901 131 L HN 0.107 nan 8.230 nan 0.000 0.433 132 R N -0.803 119.700 120.500 0.005 0.000 2.090 132 R HA -0.042 4.300 4.340 0.003 0.000 0.228 132 R C 0.154 176.471 176.300 0.029 0.000 1.110 132 R CA 0.837 56.955 56.100 0.029 0.000 0.973 132 R CB 0.116 30.458 30.300 0.070 0.000 0.869 132 R HN 0.113 nan 8.270 nan 0.000 0.440 133 D N -0.767 119.667 120.400 0.057 0.000 2.527 133 D HA 0.080 4.721 4.640 0.003 0.000 0.242 133 D C -0.001 176.303 176.300 0.006 0.000 1.285 133 D CA -0.151 53.883 54.000 0.058 0.000 0.886 133 D CB 0.600 41.493 40.800 0.155 0.000 1.402 133 D HN -0.136 nan 8.370 nan 0.000 0.528 134 R N 1.450 121.875 120.500 -0.126 0.000 2.120 134 R HA -0.065 4.276 4.340 0.003 0.000 0.234 134 R C 1.480 177.763 176.300 -0.028 0.000 1.123 134 R CA 1.491 57.458 56.100 -0.221 0.000 0.975 134 R CB 0.350 30.425 30.300 -0.376 0.000 0.866 134 R HN 0.358 nan 8.270 nan 0.000 0.446 135 E N -0.636 119.554 120.200 -0.015 0.000 2.077 135 E HA -0.189 4.162 4.350 0.003 0.000 0.193 135 E C 1.894 178.505 176.600 0.018 0.000 0.989 135 E CA 1.447 57.851 56.400 0.007 0.000 0.800 135 E CB -0.097 29.605 29.700 0.003 0.000 0.746 135 E HN 0.240 nan 8.360 nan 0.000 0.452 136 S N 0.144 115.880 115.700 0.060 0.000 2.382 136 S HA -0.179 4.292 4.470 0.003 0.000 0.228 136 S C 1.761 176.358 174.600 -0.006 0.000 1.027 136 S CA 0.955 59.230 58.200 0.125 0.000 0.991 136 S CB -0.312 63.074 63.200 0.311 0.000 0.823 136 S HN 0.347 nan 8.310 nan 0.000 0.469 137 F N 3.130 122.870 119.950 -0.350 0.000 2.075 137 F HA -0.092 4.437 4.527 0.002 0.000 0.297 137 F C 2.053 177.733 175.800 -0.200 0.000 1.113 137 F CA 2.017 59.677 58.000 -0.566 0.000 1.218 137 F CB -0.780 38.015 39.000 -0.342 0.000 0.984 137 F HN 0.229 nan 8.300 nan 0.000 0.472 138 N N 0.970 119.573 118.700 -0.162 0.000 2.120 138 N HA -0.177 4.565 4.740 0.003 0.000 0.188 138 N C 1.813 177.148 175.510 -0.292 0.000 1.024 138 N CA 1.456 54.364 53.050 -0.236 0.000 0.852 138 N CB -0.444 38.037 38.487 -0.011 0.000 1.003 138 N HN 0.418 nan 8.380 nan 0.000 0.424 139 K N 0.088 120.375 120.400 -0.189 0.000 2.063 139 K HA -0.061 4.260 4.320 0.003 0.000 0.208 139 K C 1.857 178.335 176.600 -0.203 0.000 1.048 139 K CA 1.467 57.666 56.287 -0.147 0.000 0.928 139 K CB -0.142 32.315 32.500 -0.071 0.000 0.713 139 K HN 0.203 nan 8.250 nan 0.000 0.442 140 T N 0.667 115.029 114.554 -0.319 0.000 2.857 140 T HA -0.056 4.296 4.350 0.003 0.000 0.266 140 T C 1.927 176.307 174.700 -0.533 0.000 1.048 140 T CA 1.100 62.939 62.100 -0.434 0.000 1.139 140 T CB -0.120 68.314 68.868 -0.722 0.000 0.874 140 T HN 0.294 nan 8.240 nan 0.000 0.455 141 A N 1.563 123.986 122.820 -0.661 0.000 1.902 141 A HA 0.163 4.485 4.320 0.003 0.000 0.217 141 A C 2.625 180.043 177.584 -0.278 0.000 1.181 141 A CA 1.766 53.487 52.037 -0.527 0.000 0.623 141 A CB -1.052 17.423 19.000 -0.875 0.000 0.818 141 A HN 0.495 nan 8.150 nan 0.000 0.443 142 A N -0.508 122.148 122.820 -0.272 0.000 1.902 142 A HA -0.010 4.311 4.320 0.003 0.000 0.217 142 A C 2.116 179.689 177.584 -0.018 0.000 1.181 142 A CA 1.684 53.642 52.037 -0.131 0.000 0.623 142 A CB -0.621 18.304 19.000 -0.124 0.000 0.818 142 A HN 0.670 nan 8.150 nan 0.000 0.443 143 L N -1.405 119.817 121.223 -0.002 0.000 2.012 143 L HA -0.146 4.195 4.340 0.003 0.000 0.210 143 L C 2.155 179.114 176.870 0.150 0.000 1.073 143 L CA 1.993 56.868 54.840 0.060 0.000 0.748 143 L CB -0.839 41.273 42.059 0.087 0.000 0.891 143 L HN 0.566 nan 8.230 nan 0.000 0.431 144 W N -0.152 121.127 121.300 -0.035 0.000 2.402 144 W HA -0.085 4.576 4.660 0.002 0.000 0.286 144 W C 2.650 179.271 176.519 0.171 0.000 1.221 144 W CA 1.650 59.086 57.345 0.152 0.000 1.257 144 W CB -1.433 28.219 29.460 0.320 0.000 1.120 144 W HN 0.099 nan 8.180 nan 0.000 0.551 145 T N -0.005 114.765 114.554 0.361 0.000 2.708 145 T HA -0.188 4.164 4.350 0.003 0.000 0.266 145 T C 1.863 176.599 174.700 0.060 0.000 1.037 145 T CA 1.711 63.968 62.100 0.262 0.000 1.146 145 T CB -0.210 68.811 68.868 0.254 0.000 0.865 145 T HN 0.100 nan 8.240 nan 0.000 0.435 146 R N 0.519 121.023 120.500 0.007 0.000 2.080 146 R HA 0.013 4.354 4.340 0.003 0.000 0.236 146 R C 2.538 178.741 176.300 -0.163 0.000 1.137 146 R CA 1.242 57.299 56.100 -0.071 0.000 0.943 146 R CB -0.616 29.642 30.300 -0.071 0.000 0.846 146 R HN 0.350 nan 8.270 nan 0.000 0.431 147 L N -1.012 120.034 121.223 -0.295 0.000 2.046 147 L HA -0.169 4.172 4.340 0.003 0.000 0.208 147 L C 1.618 178.104 176.870 -0.640 0.000 1.077 147 L CA 1.497 55.969 54.840 -0.614 0.000 0.747 147 L CB -0.262 41.128 42.059 -1.115 0.000 0.896 147 L HN 0.282 nan 8.230 nan 0.000 0.432 148 Y N -2.020 118.252 120.300 -0.045 0.000 2.430 148 Y HA 0.352 4.904 4.550 0.003 0.000 0.248 148 Y C 1.843 177.703 175.900 -0.068 0.000 1.108 148 Y CA 0.206 58.281 58.100 -0.042 0.000 1.264 148 Y CB 0.306 38.765 38.460 -0.001 0.000 1.172 148 Y HN 0.003 nan 8.280 nan 0.000 0.520 149 A N -0.757 122.049 122.820 -0.023 0.000 2.508 149 A HA 0.345 4.667 4.320 0.003 0.000 0.257 149 A C 0.710 178.173 177.584 -0.201 0.000 1.226 149 A CA -0.083 51.814 52.037 -0.234 0.000 0.947 149 A CB -0.007 18.614 19.000 -0.631 0.000 1.079 149 A HN 0.108 nan 8.150 nan 0.000 0.531 150 S N 0.000 115.626 115.700 -0.123 0.000 2.498 150 S HA 0.000 4.472 4.470 0.003 0.000 0.327 150 S CA 0.000 58.140 58.200 -0.101 0.000 1.107 150 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 150 S HN 0.000 nan 8.310 nan 0.000 0.517