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 3gua_1_E DATA FIRST_RESID -8 DATA SEQUENCE DYKDDDDKLH SQANLMRLKS DLFNRSPMYP GPTKDDPLTV TLGFTLQDIV DATA SEQUENCE KADSSTNEVD LVYYEQQRWK LNSLMWDPNE YGNITDFRTS AADIWTPDIT DATA SEQUENCE AYSSTRPVQV LSPQIAVVTH DGSVMFIPAQ RLSFMcDPTG VDSEEGATcA DATA SEQUENCE VKFGSWVYSG FEIDLKTDTD QVDLSSYYAS SKYEILSATQ TRQVQHYSCC DATA SEQUENCE PEPYIDVNLV VKFRERR 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 -8 D HA 0.000 nan 4.640 nan 0.000 0.175 -8 D C 0.000 176.207 176.300 -0.154 0.000 2.045 -8 D CA 0.000 53.896 54.000 -0.173 0.000 0.868 -8 D CB 0.000 40.719 40.800 -0.135 0.000 0.688 -7 Y N 0.508 120.812 120.300 0.007 0.000 2.242 -7 Y HA 0.002 4.550 4.550 -0.002 0.000 0.291 -7 Y C 2.749 178.656 175.900 0.011 0.000 1.137 -7 Y CA 1.714 59.819 58.100 0.007 0.000 1.181 -7 Y CB 0.038 38.501 38.460 0.005 0.000 0.989 -7 Y HN 0.271 nan 8.280 nan 0.000 0.527 -6 K N 0.571 121.064 120.400 0.154 0.000 2.026 -6 K HA -0.178 4.141 4.320 -0.002 0.000 0.208 -6 K C 1.064 177.708 176.600 0.073 0.000 1.048 -6 K CA 1.895 58.242 56.287 0.099 0.000 0.929 -6 K CB -0.132 32.412 32.500 0.073 0.000 0.713 -6 K HN 0.355 nan 8.250 nan 0.000 0.439 -5 D N 0.257 120.686 120.400 0.048 0.000 2.349 -5 D HA -0.092 4.547 4.640 -0.002 0.000 0.224 -5 D C 0.780 177.102 176.300 0.037 0.000 1.029 -5 D CA 0.382 54.402 54.000 0.035 0.000 0.879 -5 D CB 0.087 40.896 40.800 0.016 0.000 0.906 -5 D HN 0.233 nan 8.370 nan 0.000 0.528 -4 D N 1.094 121.525 120.400 0.051 0.000 2.162 -4 D HA -0.129 4.510 4.640 -0.002 0.000 0.205 -4 D C 1.701 178.047 176.300 0.078 0.000 0.964 -4 D CA 0.651 54.687 54.000 0.061 0.000 0.847 -4 D CB 0.008 40.856 40.800 0.080 0.000 0.988 -4 D HN 0.220 nan 8.370 nan 0.000 0.480 -3 D N 0.689 121.145 120.400 0.094 0.000 2.183 -3 D HA -0.139 4.500 4.640 -0.002 0.000 0.203 -3 D C 1.151 177.513 176.300 0.103 0.000 0.969 -3 D CA 0.657 54.709 54.000 0.086 0.000 0.842 -3 D CB 0.278 41.126 40.800 0.080 0.000 0.957 -3 D HN 0.030 nan 8.370 nan 0.000 0.484 -2 D N 0.742 121.197 120.400 0.093 0.000 2.084 -2 D HA -0.127 4.511 4.640 -0.002 0.000 0.194 -2 D C 2.105 178.451 176.300 0.077 0.000 0.990 -2 D CA 0.894 54.947 54.000 0.088 0.000 0.826 -2 D CB 0.063 40.892 40.800 0.048 0.000 0.971 -2 D HN 0.315 nan 8.370 nan 0.000 0.453 -1 K N 0.387 120.821 120.400 0.057 0.000 2.097 -1 K HA -0.068 4.251 4.320 -0.002 0.000 0.206 -1 K C 2.395 179.030 176.600 0.059 0.000 1.049 -1 K CA 0.448 56.761 56.287 0.044 0.000 0.933 -1 K CB -0.117 32.402 32.500 0.032 0.000 0.717 -1 K HN 0.121 nan 8.250 nan 0.000 0.442 0 L N -0.014 121.252 121.223 0.071 0.000 2.046 0 L HA -0.246 4.093 4.340 -0.002 0.000 0.208 0 L C 2.597 179.533 176.870 0.111 0.000 1.077 0 L CA 1.468 56.351 54.840 0.071 0.000 0.747 0 L CB -0.468 41.625 42.059 0.057 0.000 0.896 0 L HN 0.384 nan 8.230 nan 0.000 0.432 1 H N -0.487 118.587 119.070 0.008 0.000 2.319 1 H HA -0.200 4.355 4.556 -0.002 0.000 0.299 1 H C 2.492 177.823 175.328 0.004 0.000 1.092 1 H CA 1.542 57.593 56.048 0.004 0.000 1.302 1 H CB 0.251 30.016 29.762 0.006 0.000 1.373 1 H HN 0.401 nan 8.280 nan 0.000 0.497 2 S N 0.009 115.768 115.700 0.098 0.000 2.399 2 S HA -0.207 4.261 4.470 -0.002 0.000 0.231 2 S C 2.031 176.655 174.600 0.040 0.000 1.022 2 S CA 1.383 59.590 58.200 0.012 0.000 0.983 2 S CB -0.257 62.936 63.200 -0.012 0.000 0.803 2 S HN 0.568 nan 8.310 nan 0.000 0.480 3 Q N 1.080 120.911 119.800 0.051 0.000 2.046 3 Q HA 0.106 4.444 4.340 -0.002 0.000 0.200 3 Q C 2.662 178.679 176.000 0.029 0.000 0.975 3 Q CA 1.324 57.145 55.803 0.030 0.000 0.836 3 Q CB -0.530 28.224 28.738 0.027 0.000 0.896 3 Q HN 0.756 nan 8.270 nan 0.000 0.428 4 A N 1.405 124.258 122.820 0.056 0.000 1.902 4 A HA -0.232 4.086 4.320 -0.002 0.000 0.217 4 A C 1.769 179.384 177.584 0.050 0.000 1.181 4 A CA 1.596 53.659 52.037 0.044 0.000 0.623 4 A CB -0.551 18.473 19.000 0.040 0.000 0.818 4 A HN 0.300 nan 8.150 nan 0.000 0.443 5 N N -0.253 118.502 118.700 0.093 0.000 2.069 5 N HA -0.147 4.592 4.740 -0.002 0.000 0.191 5 N C 1.606 177.131 175.510 0.024 0.000 1.031 5 N CA 1.545 54.644 53.050 0.082 0.000 0.852 5 N CB -0.561 37.978 38.487 0.087 0.000 1.018 5 N HN 0.410 nan 8.380 nan 0.000 0.423 6 L N 0.886 122.092 121.223 -0.029 0.000 2.046 6 L HA -0.019 4.320 4.340 -0.002 0.000 0.208 6 L C 2.195 178.963 176.870 -0.170 0.000 1.077 6 L CA 1.400 56.162 54.840 -0.130 0.000 0.747 6 L CB -0.588 41.414 42.059 -0.096 0.000 0.896 6 L HN 0.110 nan 8.230 nan 0.000 0.432 7 M N -0.702 118.846 119.600 -0.087 0.000 2.082 7 M HA -0.283 4.196 4.480 -0.002 0.000 0.258 7 M C 2.543 178.805 176.300 -0.065 0.000 1.069 7 M CA 1.882 57.139 55.300 -0.071 0.000 1.102 7 M CB -0.805 31.779 32.600 -0.027 0.000 1.336 7 M HN 0.310 nan 8.290 nan 0.000 0.404 8 R N -0.042 120.446 120.500 -0.020 0.000 2.083 8 R HA -0.206 4.133 4.340 -0.002 0.000 0.237 8 R C 2.201 178.523 176.300 0.037 0.000 1.137 8 R CA 1.665 57.785 56.100 0.035 0.000 0.951 8 R CB -0.501 29.845 30.300 0.076 0.000 0.851 8 R HN 0.295 nan 8.270 nan 0.000 0.434 9 L N 1.261 122.440 121.223 -0.072 0.000 1.989 9 L HA -0.192 4.147 4.340 -0.002 0.000 0.211 9 L C 1.895 178.448 176.870 -0.529 0.000 1.071 9 L CA 1.965 56.494 54.840 -0.518 0.000 0.749 9 L CB -0.346 41.180 42.059 -0.887 0.000 0.890 9 L HN 0.096 nan 8.230 nan 0.000 0.431 10 K N -0.853 119.241 120.400 -0.511 0.000 2.026 10 K HA -0.180 4.138 4.320 -0.002 0.000 0.208 10 K C 2.344 178.879 176.600 -0.108 0.000 1.048 10 K CA 1.636 57.668 56.287 -0.426 0.000 0.929 10 K CB -0.449 31.818 32.500 -0.388 0.000 0.713 10 K HN 0.508 nan 8.250 nan 0.000 0.439 11 S N 1.322 116.995 115.700 -0.046 0.000 2.368 11 S HA -0.189 4.280 4.470 -0.002 0.000 0.225 11 S C 1.497 176.074 174.600 -0.039 0.000 1.030 11 S CA 1.772 59.995 58.200 0.038 0.000 0.999 11 S CB -0.240 62.971 63.200 0.018 0.000 0.844 11 S HN 0.167 nan 8.310 nan 0.000 0.459 12 D N 1.189 121.563 120.400 -0.042 0.000 2.117 12 D HA 0.033 4.672 4.640 -0.002 0.000 0.198 12 D C 1.979 178.258 176.300 -0.035 0.000 0.982 12 D CA 0.919 54.906 54.000 -0.022 0.000 0.828 12 D CB -0.430 40.421 40.800 0.084 0.000 0.967 12 D HN 0.389 nan 8.370 nan 0.000 0.464 13 L N -0.138 121.048 121.223 -0.062 0.000 2.093 13 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 13 L C 2.318 179.262 176.870 0.124 0.000 1.085 13 L CA 0.826 55.678 54.840 0.020 0.000 0.755 13 L CB -0.323 41.730 42.059 -0.011 0.000 0.904 13 L HN 0.063 nan 8.230 nan 0.000 0.435 14 F N 0.416 120.360 119.950 -0.010 0.000 2.187 14 F HA -0.071 4.455 4.527 -0.001 0.000 0.295 14 F C 1.989 177.809 175.800 0.033 0.000 1.091 14 F CA 0.980 58.993 58.000 0.022 0.000 1.308 14 F CB -0.101 38.900 39.000 0.001 0.000 1.030 14 F HN 0.026 nan 8.300 nan 0.000 0.487 15 N N 1.534 119.872 118.700 -0.603 0.000 2.521 15 N HA -0.050 4.689 4.740 -0.002 0.000 0.188 15 N C -0.040 175.334 175.510 -0.226 0.000 1.146 15 N CA 0.219 52.906 53.050 -0.606 0.000 0.893 15 N CB -0.573 37.577 38.487 -0.562 0.000 0.975 15 N HN 0.476 nan 8.380 nan 0.000 0.451 16 R N 0.066 120.510 120.500 -0.093 0.000 2.537 16 R HA 0.190 4.529 4.340 -0.002 0.000 0.280 16 R C 0.430 176.727 176.300 -0.005 0.000 1.058 16 R CA -0.150 55.939 56.100 -0.018 0.000 1.057 16 R CB 0.514 30.838 30.300 0.040 0.000 0.973 16 R HN -0.227 nan 8.270 nan 0.000 0.438 17 S N 3.241 118.937 115.700 -0.006 0.000 2.596 17 S HA 0.133 4.602 4.470 -0.002 0.000 0.260 17 S C -1.570 173.042 174.600 0.019 0.000 1.336 17 S CA -0.830 57.371 58.200 0.002 0.000 0.993 17 S CB 0.176 63.374 63.200 -0.005 0.000 0.923 17 S HN 0.813 nan 8.310 nan 0.000 0.567 18 P HA -0.220 nan 4.420 nan 0.000 0.016 18 P C -0.079 177.260 177.300 0.065 0.000 0.704 18 P CA 0.857 63.972 63.100 0.026 0.000 1.034 18 P CB -1.631 30.067 31.700 -0.004 0.000 1.906 19 M N -3.208 116.445 119.600 0.088 0.000 2.621 19 M HA -0.153 4.326 4.480 -0.002 0.000 0.511 19 M C -0.009 176.417 176.300 0.211 0.000 1.534 19 M CA 0.337 55.730 55.300 0.155 0.000 0.989 19 M CB -1.602 31.098 32.600 0.167 0.000 1.872 19 M HN -0.009 nan 8.290 nan 0.000 0.513 20 Y N 6.141 126.475 120.300 0.057 0.000 2.839 20 Y HA -0.110 4.439 4.550 -0.002 0.000 0.397 20 Y C -1.628 174.272 175.900 0.001 0.000 1.089 20 Y CA 0.106 58.213 58.100 0.012 0.000 1.553 20 Y CB -0.068 38.398 38.460 0.010 0.000 1.015 20 Y HN 0.729 nan 8.280 nan 0.000 0.528 21 P HA 0.338 nan 4.420 nan 0.000 0.254 21 P C 0.177 177.629 177.300 0.252 0.000 1.620 21 P CA 0.760 64.006 63.100 0.244 0.000 1.050 21 P CB 0.074 31.833 31.700 0.099 0.000 1.539 22 G N 1.852 110.872 108.800 0.367 0.000 2.730 22 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.686 22 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.686 22 G C -3.122 171.774 174.900 -0.006 0.000 1.343 22 G CA -0.978 44.117 45.100 -0.008 0.000 0.826 22 G HN 0.118 nan 8.290 nan 0.000 0.582 23 P HA 0.392 nan 4.420 nan 0.000 0.269 23 P C 0.460 177.664 177.300 -0.160 0.000 1.209 23 P CA 0.813 63.714 63.100 -0.331 0.000 0.776 23 P CB 1.093 32.489 31.700 -0.507 0.000 0.876 24 T N -1.889 112.601 114.554 -0.106 0.000 2.804 24 T HA 0.379 4.728 4.350 -0.002 0.000 0.290 24 T C 1.090 175.777 174.700 -0.021 0.000 1.099 24 T CA -0.825 61.268 62.100 -0.011 0.000 1.011 24 T CB 1.469 70.325 68.868 -0.021 0.000 1.291 24 T HN 0.119 nan 8.240 nan 0.000 0.523 25 K N 0.296 120.696 120.400 0.000 0.000 2.032 25 K HA -0.096 4.223 4.320 -0.002 0.000 0.209 25 K C 1.433 177.987 176.600 -0.077 0.000 1.048 25 K CA 2.047 58.310 56.287 -0.040 0.000 0.927 25 K CB -0.180 32.278 32.500 -0.070 0.000 0.712 25 K HN 0.575 nan 8.250 nan 0.000 0.441 26 D N 0.254 120.610 120.400 -0.072 0.000 2.363 26 D HA -0.089 4.550 4.640 -0.002 0.000 0.220 26 D C 0.096 176.345 176.300 -0.084 0.000 0.994 26 D CA 0.909 54.862 54.000 -0.078 0.000 0.890 26 D CB 0.146 40.904 40.800 -0.070 0.000 0.906 26 D HN 0.155 nan 8.370 nan 0.000 0.530 27 D N 0.245 120.588 120.400 -0.095 0.000 2.945 27 D HA 0.134 4.773 4.640 -0.002 0.000 0.340 27 D C -2.589 173.639 176.300 -0.120 0.000 1.240 27 D CA -1.740 52.186 54.000 -0.123 0.000 0.749 27 D CB 1.090 41.779 40.800 -0.184 0.000 1.217 27 D HN -0.094 nan 8.370 nan 0.000 0.514 28 P HA 0.352 nan 4.420 nan 0.000 0.275 28 P C -0.714 176.554 177.300 -0.053 0.000 1.266 28 P CA -0.720 62.344 63.100 -0.061 0.000 0.793 28 P CB 1.447 33.139 31.700 -0.014 0.000 1.074 29 L N -0.664 120.533 121.223 -0.043 0.000 2.434 29 L HA 0.520 4.859 4.340 -0.002 0.000 0.260 29 L C -1.002 175.890 176.870 0.036 0.000 0.983 29 L CA -0.053 54.783 54.840 -0.005 0.000 0.820 29 L CB 2.243 44.263 42.059 -0.065 0.000 1.361 29 L HN 0.277 nan 8.230 nan 0.000 0.410 30 T N 2.912 117.517 114.554 0.085 0.000 2.786 30 T HA 0.604 4.952 4.350 -0.002 0.000 0.283 30 T C -0.788 174.005 174.700 0.155 0.000 0.992 30 T CA -0.413 61.745 62.100 0.095 0.000 0.954 30 T CB 1.400 70.314 68.868 0.077 0.000 0.934 30 T HN 0.314 nan 8.240 nan 0.000 0.440 31 V N 3.930 123.928 119.914 0.140 0.000 2.394 31 V HA 0.393 4.511 4.120 -0.002 0.000 0.282 31 V C 0.474 176.644 176.094 0.128 0.000 1.031 31 V CA -0.645 61.765 62.300 0.184 0.000 0.881 31 V CB 1.569 33.472 31.823 0.134 0.000 0.982 31 V HN 0.955 nan 8.190 nan 0.000 0.451 32 T N 6.942 121.576 114.554 0.133 0.000 2.767 32 T HA 0.577 4.925 4.350 -0.002 0.000 0.288 32 T C -0.266 174.442 174.700 0.014 0.000 0.963 32 T CA -0.207 61.930 62.100 0.061 0.000 1.019 32 T CB 0.615 69.509 68.868 0.044 0.000 0.923 32 T HN 0.328 nan 8.240 nan 0.000 0.468 33 L N 2.665 123.863 121.223 -0.043 0.000 2.325 33 L HA 0.804 5.142 4.340 -0.002 0.000 0.278 33 L C 0.593 177.336 176.870 -0.212 0.000 1.023 33 L CA -0.655 54.080 54.840 -0.175 0.000 0.811 33 L CB 1.763 43.711 42.059 -0.186 0.000 1.249 33 L HN 0.790 nan 8.230 nan 0.000 0.431 34 G N 1.753 110.326 108.800 -0.378 0.000 2.659 34 G HA2 0.673 4.632 3.960 -0.002 0.000 0.296 34 G HA3 0.673 4.632 3.960 -0.002 0.000 0.296 34 G C -1.802 172.764 174.900 -0.557 0.000 1.369 34 G CA -0.331 44.596 45.100 -0.288 0.000 0.937 34 G HN 0.252 nan 8.290 nan 0.000 0.485 35 F N 0.495 120.363 119.950 -0.136 0.000 2.493 35 F HA 0.489 5.015 4.527 -0.003 0.000 0.329 35 F C 0.511 176.277 175.800 -0.056 0.000 1.126 35 F CA -0.614 57.300 58.000 -0.144 0.000 0.937 35 F CB 2.940 41.763 39.000 -0.295 0.000 1.146 35 F HN 0.215 nan 8.300 nan 0.000 0.442 36 T N 5.071 119.715 114.554 0.150 0.000 2.753 36 T HA 0.346 4.695 4.350 -0.002 0.000 0.297 36 T C -0.698 174.037 174.700 0.058 0.000 0.981 36 T CA -0.344 61.801 62.100 0.076 0.000 0.956 36 T CB 0.452 69.342 68.868 0.036 0.000 0.936 36 T HN 0.310 nan 8.240 nan 0.000 0.463 37 L N 4.256 125.535 121.223 0.093 0.000 2.281 37 L HA 0.355 4.693 4.340 -0.002 0.000 0.285 37 L C 1.099 178.062 176.870 0.155 0.000 1.074 37 L CA 0.402 55.333 54.840 0.151 0.000 0.817 37 L CB 0.885 43.036 42.059 0.153 0.000 1.168 37 L HN 0.632 nan 8.230 nan 0.000 0.434 38 Q N 1.702 121.513 119.800 0.017 0.000 2.287 38 Q HA 0.139 4.478 4.340 -0.002 0.000 0.201 38 Q C -0.451 175.345 176.000 -0.340 0.000 0.946 38 Q CA 0.592 56.303 55.803 -0.154 0.000 0.868 38 Q CB 0.687 29.265 28.738 -0.267 0.000 0.967 38 Q HN 0.695 nan 8.270 nan 0.000 0.516 39 D N -0.984 119.303 120.400 -0.189 0.000 2.837 39 D HA 0.292 4.931 4.640 -0.002 0.000 0.220 39 D C -1.474 174.859 176.300 0.054 0.000 1.236 39 D CA -0.412 53.439 54.000 -0.249 0.000 0.838 39 D CB 1.598 42.300 40.800 -0.163 0.000 1.647 39 D HN -0.012 nan 8.370 nan 0.000 0.486 40 I N 3.885 124.562 120.570 0.178 0.000 2.291 40 I HA 0.132 4.300 4.170 -0.002 0.000 0.292 40 I C 1.393 177.602 176.117 0.154 0.000 1.064 40 I CA -0.511 60.840 61.300 0.085 0.000 1.269 40 I CB 1.478 39.425 38.000 -0.089 0.000 1.418 40 I HN 0.258 nan 8.210 nan 0.000 0.485 41 V N 5.208 125.174 119.914 0.087 0.000 2.446 41 V HA 0.016 4.135 4.120 -0.002 0.000 0.244 41 V C 0.902 177.108 176.094 0.187 0.000 1.039 41 V CA 1.275 63.648 62.300 0.122 0.000 1.045 41 V CB -0.322 31.534 31.823 0.055 0.000 0.681 41 V HN 0.651 nan 8.190 nan 0.000 0.459 42 K N -0.212 120.246 120.400 0.096 0.000 2.525 42 K HA 0.654 4.973 4.320 -0.002 0.000 0.254 42 K C -1.677 174.901 176.600 -0.037 0.000 0.934 42 K CA -0.297 56.051 56.287 0.102 0.000 0.802 42 K CB 2.281 34.818 32.500 0.062 0.000 1.295 42 K HN 0.166 nan 8.250 nan 0.000 0.433 43 A N 3.421 126.249 122.820 0.013 0.000 2.431 43 A HA 0.227 4.546 4.320 -0.002 0.000 0.318 43 A C -1.034 176.574 177.584 0.040 0.000 1.330 43 A CA -0.582 51.429 52.037 -0.043 0.000 0.804 43 A CB 0.614 19.565 19.000 -0.081 0.000 1.135 43 A HN 0.636 nan 8.150 nan 0.000 0.483 44 D N 2.774 123.174 120.400 -0.001 0.000 2.365 44 D HA 0.163 4.802 4.640 -0.002 0.000 0.237 44 D C 1.288 177.589 176.300 0.001 0.000 1.190 44 D CA 0.551 54.558 54.000 0.011 0.000 0.867 44 D CB 1.020 41.818 40.800 -0.003 0.000 1.050 44 D HN 0.458 nan 8.370 nan 0.000 0.491 45 S N 1.351 117.063 115.700 0.020 0.000 2.527 45 S HA -0.106 4.363 4.470 -0.002 0.000 0.222 45 S C 1.613 176.214 174.600 0.003 0.000 0.985 45 S CA 0.435 58.642 58.200 0.011 0.000 0.921 45 S CB -0.060 63.154 63.200 0.024 0.000 0.772 45 S HN 0.346 nan 8.310 nan 0.000 0.529 46 S N 1.216 116.919 115.700 0.005 0.000 2.558 46 S HA 0.049 4.518 4.470 -0.002 0.000 0.217 46 S C 1.440 176.038 174.600 -0.005 0.000 0.975 46 S CA 0.563 58.764 58.200 0.001 0.000 0.912 46 S CB -0.435 62.768 63.200 0.005 0.000 0.776 46 S HN 0.732 nan 8.310 nan 0.000 0.526 47 T N -2.253 112.295 114.554 -0.011 0.000 3.087 47 T HA 0.274 4.623 4.350 -0.002 0.000 0.283 47 T C 0.027 174.708 174.700 -0.031 0.000 0.956 47 T CA -0.373 61.717 62.100 -0.017 0.000 0.894 47 T CB -0.403 68.455 68.868 -0.016 0.000 1.160 47 T HN 0.168 nan 8.240 nan 0.000 0.532 48 N N 2.311 120.989 118.700 -0.037 0.000 2.705 48 N HA -0.134 4.604 4.740 -0.002 0.000 0.255 48 N C -0.874 174.574 175.510 -0.104 0.000 1.008 48 N CA 0.918 53.931 53.050 -0.060 0.000 0.742 48 N CB -1.154 37.304 38.487 -0.048 0.000 0.906 48 N HN 0.762 nan 8.380 nan 0.000 0.541 49 E N -0.509 119.623 120.200 -0.112 0.000 2.199 49 E HA 0.618 4.967 4.350 -0.002 0.000 0.269 49 E C -0.523 175.949 176.600 -0.213 0.000 0.899 49 E CA -0.810 55.491 56.400 -0.165 0.000 0.772 49 E CB 2.309 31.956 29.700 -0.087 0.000 1.155 49 E HN -0.055 nan 8.360 nan 0.000 0.408 50 V N 2.664 122.342 119.914 -0.393 0.000 2.604 50 V HA 0.256 4.375 4.120 -0.002 0.000 0.305 50 V C -1.125 174.868 176.094 -0.169 0.000 1.043 50 V CA -0.868 61.219 62.300 -0.355 0.000 0.888 50 V CB 2.162 33.687 31.823 -0.498 0.000 0.995 50 V HN 0.637 nan 8.190 nan 0.000 0.429 51 D N 4.553 124.922 120.400 -0.051 0.000 2.349 51 D HA 0.596 5.235 4.640 -0.002 0.000 0.232 51 D C -0.564 175.793 176.300 0.094 0.000 1.071 51 D CA -0.016 54.022 54.000 0.064 0.000 0.832 51 D CB 1.417 42.237 40.800 0.034 0.000 1.086 51 D HN 0.273 nan 8.370 nan 0.000 0.504 52 L N 1.389 122.734 121.223 0.203 0.000 2.334 52 L HA 0.652 4.991 4.340 -0.002 0.000 0.273 52 L C -0.437 176.516 176.870 0.137 0.000 1.013 52 L CA -1.263 53.696 54.840 0.200 0.000 0.816 52 L CB 1.931 44.174 42.059 0.307 0.000 1.278 52 L HN -0.007 nan 8.230 nan 0.000 0.431 53 V N 2.592 122.552 119.914 0.076 0.000 2.409 53 V HA 0.497 4.616 4.120 -0.002 0.000 0.291 53 V C -0.986 175.109 176.094 0.001 0.000 1.020 53 V CA -0.514 61.748 62.300 -0.062 0.000 0.848 53 V CB 1.292 33.065 31.823 -0.083 0.000 0.990 53 V HN 0.665 nan 8.190 nan 0.000 0.430 54 Y N 2.523 122.836 120.300 0.022 0.000 2.625 54 Y HA 0.721 5.269 4.550 -0.002 0.000 0.338 54 Y C -1.379 174.601 175.900 0.134 0.000 1.123 54 Y CA -1.984 56.122 58.100 0.010 0.000 1.046 54 Y CB 1.326 39.848 38.460 0.103 0.000 1.299 54 Y HN 0.483 nan 8.280 nan 0.000 0.464 55 Y N 1.015 121.435 120.300 0.200 0.000 2.328 55 Y HA 0.321 4.869 4.550 -0.003 0.000 0.337 55 Y C 0.053 176.015 175.900 0.104 0.000 1.008 55 Y CA -0.949 57.189 58.100 0.063 0.000 1.129 55 Y CB 1.636 40.090 38.460 -0.009 0.000 1.185 55 Y HN 0.635 nan 8.280 nan 0.000 0.476 56 E N 4.805 125.099 120.200 0.156 0.000 2.092 56 E HA 0.080 4.429 4.350 -0.002 0.000 0.271 56 E C -1.033 175.395 176.600 -0.286 0.000 0.919 56 E CA -0.620 55.660 56.400 -0.201 0.000 0.760 56 E CB 1.015 30.667 29.700 -0.080 0.000 1.106 56 E HN 0.652 nan 8.360 nan 0.000 0.408 57 Q N 4.558 124.160 119.800 -0.330 0.000 2.303 57 Q HA 0.194 4.533 4.340 -0.002 0.000 0.257 57 Q C -1.043 174.856 176.000 -0.167 0.000 0.941 57 Q CA -0.418 55.260 55.803 -0.209 0.000 0.931 57 Q CB 1.105 29.759 28.738 -0.140 0.000 1.215 57 Q HN 0.538 nan 8.270 nan 0.000 0.437 58 Q N 3.151 122.929 119.800 -0.036 0.000 2.337 58 Q HA 0.565 4.903 4.340 -0.002 0.000 0.266 58 Q C -1.079 175.072 176.000 0.251 0.000 1.023 58 Q CA -0.711 55.190 55.803 0.163 0.000 0.829 58 Q CB 2.573 31.521 28.738 0.349 0.000 1.306 58 Q HN 0.468 nan 8.270 nan 0.000 0.449 59 R N 1.934 122.618 120.500 0.308 0.000 2.604 59 R HA 0.558 4.896 4.340 -0.002 0.000 0.281 59 R C -1.895 174.657 176.300 0.419 0.000 1.020 59 R CA -0.474 55.733 56.100 0.178 0.000 0.899 59 R CB 1.669 31.990 30.300 0.034 0.000 1.205 59 R HN 0.800 nan 8.270 nan 0.000 0.450 60 W N 1.628 122.959 121.300 0.052 0.000 3.005 60 W HA 0.541 5.200 4.660 -0.002 0.000 0.343 60 W C -1.876 174.669 176.519 0.044 0.000 1.243 60 W CA -0.988 56.396 57.345 0.066 0.000 1.186 60 W CB 0.984 30.527 29.460 0.138 0.000 1.453 60 W HN 0.316 nan 8.180 nan 0.000 0.575 61 K N 2.023 122.544 120.400 0.202 0.000 2.471 61 K HA 0.628 4.947 4.320 -0.002 0.000 0.252 61 K C -1.817 174.878 176.600 0.159 0.000 0.938 61 K CA -0.603 55.718 56.287 0.056 0.000 0.796 61 K CB 1.409 33.915 32.500 0.010 0.000 1.161 61 K HN 0.716 nan 8.250 nan 0.000 0.425 62 L N 4.027 125.338 121.223 0.146 0.000 2.341 62 L HA 0.341 4.680 4.340 -0.002 0.000 0.278 62 L C 0.957 177.901 176.870 0.123 0.000 1.005 62 L CA -1.035 53.931 54.840 0.210 0.000 0.818 62 L CB 1.610 43.881 42.059 0.353 0.000 1.259 62 L HN 0.694 nan 8.230 nan 0.000 0.418 63 N N 0.873 119.624 118.700 0.084 0.000 2.149 63 N HA -0.163 4.575 4.740 -0.002 0.000 0.188 63 N C 1.721 177.286 175.510 0.092 0.000 1.019 63 N CA 1.723 54.806 53.050 0.055 0.000 0.857 63 N CB 0.008 38.505 38.487 0.017 0.000 0.997 63 N HN 0.734 nan 8.380 nan 0.000 0.426 64 S N -0.387 115.392 115.700 0.131 0.000 2.603 64 S HA 0.058 4.527 4.470 -0.002 0.000 0.229 64 S C 1.486 176.213 174.600 0.210 0.000 0.972 64 S CA 0.342 58.641 58.200 0.165 0.000 0.935 64 S CB -0.201 63.120 63.200 0.201 0.000 0.769 64 S HN 0.260 nan 8.310 nan 0.000 0.536 65 L N 0.067 121.417 121.223 0.212 0.000 2.808 65 L HA 0.410 4.749 4.340 -0.002 0.000 0.246 65 L C 0.548 177.602 176.870 0.306 0.000 1.153 65 L CA -0.179 54.825 54.840 0.274 0.000 0.956 65 L CB -0.048 42.151 42.059 0.233 0.000 1.270 65 L HN 0.283 nan 8.230 nan 0.000 0.528 66 M N 0.667 120.377 119.600 0.184 0.000 2.243 66 M HA 0.138 4.617 4.480 -0.002 0.000 0.341 66 M C -0.637 175.839 176.300 0.293 0.000 1.130 66 M CA 0.538 55.898 55.300 0.100 0.000 1.162 66 M CB 0.588 33.216 32.600 0.047 0.000 1.497 66 M HN 0.166 nan 8.290 nan 0.000 0.456 67 W N 1.575 122.924 121.300 0.082 0.000 3.074 67 W HA 0.496 5.154 4.660 -0.002 0.000 0.332 67 W C -1.947 174.669 176.519 0.162 0.000 1.253 67 W CA -1.062 56.332 57.345 0.082 0.000 1.180 67 W CB 0.492 29.892 29.460 -0.100 0.000 1.445 67 W HN 0.414 nan 8.180 nan 0.000 0.573 68 D N 2.283 122.950 120.400 0.445 0.000 2.359 68 D HA 0.385 5.023 4.640 -0.002 0.000 0.230 68 D C -1.531 175.047 176.300 0.463 0.000 1.118 68 D CA -2.538 51.639 54.000 0.295 0.000 0.844 68 D CB 2.000 42.934 40.800 0.224 0.000 1.059 68 D HN 0.051 nan 8.370 nan 0.000 0.493 69 P HA -0.131 nan 4.420 nan 0.000 0.218 69 P C 0.832 178.278 177.300 0.243 0.000 1.146 69 P CA 0.766 64.056 63.100 0.318 0.000 0.813 69 P CB 0.303 31.992 31.700 -0.018 0.000 0.778 70 N N -0.465 118.326 118.700 0.152 0.000 2.289 70 N HA -0.133 4.606 4.740 -0.002 0.000 0.184 70 N C 1.401 176.956 175.510 0.076 0.000 1.016 70 N CA 1.076 54.180 53.050 0.090 0.000 0.872 70 N CB -0.437 38.083 38.487 0.056 0.000 0.973 70 N HN 0.352 nan 8.380 nan 0.000 0.433 71 E N -1.211 119.057 120.200 0.114 0.000 2.442 71 E HA -0.002 4.346 4.350 -0.002 0.000 0.195 71 E C -0.194 176.206 176.600 -0.333 0.000 1.030 71 E CA 0.332 56.675 56.400 -0.095 0.000 0.869 71 E CB 0.196 29.828 29.700 -0.112 0.000 0.857 71 E HN 0.418 nan 8.360 nan 0.000 0.505 72 Y N -0.207 120.144 120.300 0.084 0.000 2.578 72 Y HA 0.304 4.853 4.550 -0.002 0.000 0.317 72 Y C 0.797 176.711 175.900 0.024 0.000 0.940 72 Y CA -0.493 57.620 58.100 0.022 0.000 1.174 72 Y CB 1.185 39.599 38.460 -0.076 0.000 1.198 72 Y HN -0.011 nan 8.280 nan 0.000 0.597 73 G N 1.544 110.396 108.800 0.087 0.000 2.356 73 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.296 73 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.296 73 G C 0.434 175.362 174.900 0.048 0.000 1.022 73 G CA 0.730 45.848 45.100 0.030 0.000 0.961 73 G HN 0.704 nan 8.290 nan 0.000 0.510 74 N N -2.383 116.370 118.700 0.088 0.000 2.713 74 N HA -0.203 4.536 4.740 -0.002 0.000 0.251 74 N C 0.683 176.266 175.510 0.122 0.000 1.117 74 N CA 1.524 54.623 53.050 0.081 0.000 0.770 74 N CB -1.384 37.120 38.487 0.028 0.000 1.137 74 N HN 0.817 nan 8.380 nan 0.000 0.566 75 I N 0.718 121.405 120.570 0.195 0.000 2.598 75 I HA -0.031 4.138 4.170 -0.002 0.000 0.284 75 I C 1.777 178.164 176.117 0.450 0.000 1.140 75 I CA 0.825 62.276 61.300 0.251 0.000 1.420 75 I CB 0.722 38.827 38.000 0.175 0.000 1.387 75 I HN 0.267 nan 8.210 nan 0.000 0.553 76 T N 0.034 114.807 114.554 0.364 0.000 2.971 76 T HA 0.172 4.521 4.350 -0.002 0.000 0.252 76 T C -0.067 174.927 174.700 0.490 0.000 1.022 76 T CA -0.205 62.085 62.100 0.317 0.000 0.980 76 T CB 0.143 69.075 68.868 0.107 0.000 1.044 76 T HN 0.698 nan 8.240 nan 0.000 0.501 77 D N 0.797 121.519 120.400 0.537 0.000 2.685 77 D HA 0.406 5.044 4.640 -0.002 0.000 0.236 77 D C -1.070 175.466 176.300 0.393 0.000 1.233 77 D CA -0.879 53.379 54.000 0.431 0.000 0.760 77 D CB 0.857 41.756 40.800 0.165 0.000 1.410 77 D HN 0.352 nan 8.370 nan 0.000 0.439 78 F N -1.423 118.634 119.950 0.178 0.000 2.626 78 F HA 0.812 5.337 4.527 -0.002 0.000 0.311 78 F C -0.758 175.063 175.800 0.034 0.000 1.088 78 F CA -1.209 56.825 58.000 0.056 0.000 0.949 78 F CB 1.451 40.432 39.000 -0.032 0.000 1.322 78 F HN 0.086 nan 8.300 nan 0.000 0.461 79 R N 1.006 121.598 120.500 0.155 0.000 2.368 79 R HA 0.703 5.042 4.340 -0.002 0.000 0.302 79 R C -0.684 175.716 176.300 0.168 0.000 1.002 79 R CA -0.397 55.737 56.100 0.057 0.000 0.929 79 R CB 1.705 32.033 30.300 0.046 0.000 1.073 79 R HN 0.899 nan 8.270 nan 0.000 0.464 80 T N 0.300 114.901 114.554 0.078 0.000 2.883 80 T HA 0.284 4.633 4.350 -0.002 0.000 0.301 80 T C -0.843 173.866 174.700 0.014 0.000 1.158 80 T CA -0.592 61.574 62.100 0.110 0.000 1.007 80 T CB 1.327 70.340 68.868 0.242 0.000 1.186 80 T HN 0.516 nan 8.240 nan 0.000 0.499 81 S N 1.755 117.454 115.700 -0.001 0.000 2.549 81 S HA 0.347 4.816 4.470 -0.002 0.000 0.286 81 S C 1.635 176.182 174.600 -0.089 0.000 1.314 81 S CA 0.210 58.387 58.200 -0.040 0.000 1.062 81 S CB 0.329 63.504 63.200 -0.041 0.000 0.865 81 S HN 0.887 nan 8.310 nan 0.000 0.498 82 A N 4.513 127.239 122.820 -0.157 0.000 2.070 82 A HA 0.165 4.484 4.320 -0.002 0.000 0.220 82 A C 2.204 179.657 177.584 -0.218 0.000 1.159 82 A CA 1.491 53.341 52.037 -0.311 0.000 0.656 82 A CB -1.035 17.590 19.000 -0.626 0.000 0.800 82 A HN 1.273 nan 8.150 nan 0.000 0.453 83 A N -0.479 122.258 122.820 -0.138 0.000 2.206 83 A HA 0.007 4.326 4.320 -0.002 0.000 0.211 83 A C 1.269 178.803 177.584 -0.084 0.000 1.158 83 A CA 1.230 53.204 52.037 -0.104 0.000 0.761 83 A CB -0.233 18.721 19.000 -0.078 0.000 0.801 83 A HN 0.394 nan 8.150 nan 0.000 0.473 84 D N -0.200 120.153 120.400 -0.078 0.000 2.349 84 D HA 0.157 4.795 4.640 -0.002 0.000 0.215 84 D C 0.673 176.966 176.300 -0.011 0.000 1.016 84 D CA 0.591 54.549 54.000 -0.070 0.000 0.870 84 D CB 0.130 40.892 40.800 -0.064 0.000 0.917 84 D HN 0.723 nan 8.370 nan 0.000 0.524 85 I N -4.595 115.976 120.570 0.001 0.000 2.969 85 I HA 0.457 4.626 4.170 -0.002 0.000 0.307 85 I C -0.773 175.390 176.117 0.077 0.000 1.149 85 I CA -1.535 59.814 61.300 0.081 0.000 1.008 85 I CB 1.829 39.901 38.000 0.120 0.000 1.232 85 I HN -0.248 nan 8.210 nan 0.000 0.435 86 W N 4.490 125.746 121.300 -0.072 0.000 2.193 86 W HA 0.477 5.137 4.660 -0.001 0.000 0.338 86 W C -0.313 176.135 176.519 -0.118 0.000 1.310 86 W CA 0.959 58.214 57.345 -0.151 0.000 1.243 86 W CB 0.818 30.060 29.460 -0.364 0.000 1.165 86 W HN 0.787 nan 8.180 nan 0.000 0.566 87 T N 4.697 118.605 114.554 -1.076 0.000 2.903 87 T HA 0.562 4.911 4.350 -0.002 0.000 0.299 87 T C -2.655 170.881 174.700 -1.941 0.000 1.093 87 T CA -2.105 59.275 62.100 -1.200 0.000 1.002 87 T CB 1.710 70.229 68.868 -0.583 0.000 1.127 87 T HN 0.317 nan 8.240 nan 0.000 0.488 88 P HA 0.262 nan 4.420 nan 0.000 0.277 88 P C -0.468 176.579 177.300 -0.421 0.000 1.240 88 P CA -0.246 62.265 63.100 -0.982 0.000 0.798 88 P CB 0.595 31.975 31.700 -0.533 0.000 0.979 89 D N 1.810 122.142 120.400 -0.114 0.000 3.060 89 D HA 0.068 4.706 4.640 -0.002 0.000 0.245 89 D C 0.138 176.533 176.300 0.159 0.000 1.274 89 D CA -0.327 53.694 54.000 0.035 0.000 0.864 89 D CB -0.553 40.335 40.800 0.146 0.000 1.073 89 D HN 0.084 nan 8.370 nan 0.000 0.473 90 I N 1.644 122.285 120.570 0.118 0.000 2.505 90 I HA 0.088 4.257 4.170 -0.002 0.000 0.287 90 I C 0.485 176.756 176.117 0.256 0.000 1.104 90 I CA 0.258 61.679 61.300 0.201 0.000 1.387 90 I CB -0.083 38.007 38.000 0.149 0.000 1.404 90 I HN -0.007 nan 8.210 nan 0.000 0.528 91 T N 4.743 119.490 114.554 0.321 0.000 2.908 91 T HA 0.658 5.007 4.350 -0.002 0.000 0.290 91 T C 0.120 174.892 174.700 0.120 0.000 1.034 91 T CA -0.702 61.562 62.100 0.273 0.000 1.010 91 T CB 2.107 71.157 68.868 0.303 0.000 1.068 91 T HN 0.656 nan 8.240 nan 0.000 0.481 92 A N 1.197 123.953 122.820 -0.106 0.000 2.409 92 A HA 0.443 4.762 4.320 -0.002 0.000 0.262 92 A C 0.255 177.823 177.584 -0.025 0.000 1.113 92 A CA -0.267 51.423 52.037 -0.579 0.000 0.790 92 A CB -0.160 18.443 19.000 -0.662 0.000 1.046 92 A HN 0.885 nan 8.150 nan 0.000 0.496 93 Y N 1.554 121.771 120.300 -0.139 0.000 2.457 93 Y HA -0.005 4.544 4.550 -0.002 0.000 0.292 93 Y C 1.835 177.770 175.900 0.057 0.000 1.125 93 Y CA 0.935 59.079 58.100 0.073 0.000 1.254 93 Y CB -0.156 38.329 38.460 0.041 0.000 1.012 93 Y HN 0.704 nan 8.280 nan 0.000 0.555 94 S N -1.042 114.739 115.700 0.134 0.000 2.668 94 S HA 0.268 4.737 4.470 -0.002 0.000 0.244 94 S C 0.161 174.844 174.600 0.137 0.000 1.140 94 S CA -0.587 57.692 58.200 0.132 0.000 1.134 94 S CB -0.440 62.844 63.200 0.140 0.000 0.954 94 S HN 0.151 nan 8.310 nan 0.000 0.490 95 S N 1.184 116.943 115.700 0.098 0.000 2.603 95 S HA 0.424 4.893 4.470 -0.002 0.000 0.268 95 S C 0.988 175.639 174.600 0.085 0.000 1.317 95 S CA 0.204 58.471 58.200 0.111 0.000 1.012 95 S CB 0.925 64.163 63.200 0.064 0.000 0.926 95 S HN 0.596 nan 8.310 nan 0.000 0.539 96 T N -1.846 112.755 114.554 0.078 0.000 3.003 96 T HA 0.386 4.735 4.350 -0.002 0.000 0.261 96 T C 0.383 175.100 174.700 0.028 0.000 1.003 96 T CA -0.502 61.623 62.100 0.042 0.000 0.917 96 T CB -0.005 68.878 68.868 0.025 0.000 1.084 96 T HN 0.509 nan 8.240 nan 0.000 0.522 97 R N 1.360 121.881 120.500 0.035 0.000 2.740 97 R HA 0.538 4.877 4.340 -0.002 0.000 0.273 97 R C -3.273 173.037 176.300 0.016 0.000 0.998 97 R CA -2.182 53.930 56.100 0.020 0.000 0.900 97 R CB 0.780 31.094 30.300 0.024 0.000 1.223 97 R HN 0.053 nan 8.270 nan 0.000 0.466 98 P HA 0.043 nan 4.420 nan 0.000 0.265 98 P C -0.038 177.268 177.300 0.009 0.000 1.193 98 P CA -0.247 62.848 63.100 -0.010 0.000 0.765 98 P CB 0.429 32.117 31.700 -0.020 0.000 0.823 99 V N 4.130 124.056 119.914 0.020 0.000 2.788 99 V HA -0.096 4.023 4.120 -0.002 0.000 0.307 99 V C 0.770 176.872 176.094 0.012 0.000 1.069 99 V CA 0.675 62.998 62.300 0.039 0.000 1.173 99 V CB -0.090 31.778 31.823 0.074 0.000 0.925 99 V HN 0.523 nan 8.190 nan 0.000 0.492 100 Q N 2.829 122.628 119.800 -0.002 0.000 2.307 100 Q HA 0.477 4.816 4.340 -0.002 0.000 0.262 100 Q C -1.010 174.968 176.000 -0.036 0.000 0.961 100 Q CA -0.661 55.131 55.803 -0.017 0.000 0.882 100 Q CB 2.201 30.927 28.738 -0.019 0.000 1.264 100 Q HN 0.582 nan 8.270 nan 0.000 0.446 101 V N 4.827 124.725 119.914 -0.026 0.000 2.461 101 V HA 0.093 4.212 4.120 -0.002 0.000 0.275 101 V C 0.838 176.909 176.094 -0.038 0.000 1.047 101 V CA 0.148 62.428 62.300 -0.033 0.000 0.955 101 V CB 0.871 32.691 31.823 -0.005 0.000 0.988 101 V HN 0.797 nan 8.190 nan 0.000 0.471 102 L N 3.563 124.754 121.223 -0.054 0.000 2.556 102 L HA 0.184 4.523 4.340 -0.002 0.000 0.226 102 L C 1.090 177.934 176.870 -0.044 0.000 1.089 102 L CA 0.297 55.111 54.840 -0.045 0.000 0.864 102 L CB 0.310 42.344 42.059 -0.043 0.000 1.067 102 L HN 0.774 nan 8.230 nan 0.000 0.477 103 S N -1.333 114.333 115.700 -0.057 0.000 2.689 103 S HA 0.676 5.144 4.470 -0.002 0.000 0.306 103 S C -2.618 171.964 174.600 -0.029 0.000 1.104 103 S CA -1.419 56.742 58.200 -0.066 0.000 0.973 103 S CB 1.288 64.410 63.200 -0.130 0.000 1.121 103 S HN -0.215 nan 8.310 nan 0.000 0.523 104 P HA 0.192 nan 4.420 nan 0.000 0.268 104 P C -0.806 176.538 177.300 0.073 0.000 1.208 104 P CA -0.212 62.897 63.100 0.015 0.000 0.777 104 P CB 0.219 31.922 31.700 0.005 0.000 0.875 105 Q N 2.057 121.919 119.800 0.102 0.000 2.810 105 Q HA 0.352 4.691 4.340 -0.002 0.000 0.236 105 Q C -0.325 175.744 176.000 0.115 0.000 1.278 105 Q CA 0.254 56.178 55.803 0.201 0.000 1.065 105 Q CB -0.131 28.673 28.738 0.110 0.000 1.364 105 Q HN 0.464 nan 8.270 nan 0.000 0.570 106 I N 0.427 121.103 120.570 0.177 0.000 2.533 106 I HA 0.624 4.793 4.170 -0.002 0.000 0.290 106 I C -0.409 175.778 176.117 0.116 0.000 1.056 106 I CA -1.061 60.281 61.300 0.069 0.000 1.057 106 I CB 2.098 40.122 38.000 0.041 0.000 1.240 106 I HN 0.235 nan 8.210 nan 0.000 0.423 107 A N 5.546 128.360 122.820 -0.010 0.000 2.322 107 A HA 0.881 5.200 4.320 -0.002 0.000 0.327 107 A C -0.868 176.654 177.584 -0.104 0.000 1.134 107 A CA -0.575 51.446 52.037 -0.027 0.000 0.831 107 A CB 1.671 20.578 19.000 -0.154 0.000 1.288 107 A HN 0.423 nan 8.150 nan 0.000 0.472 108 V N 1.481 121.306 119.914 -0.148 0.000 2.409 108 V HA 0.434 4.552 4.120 -0.002 0.000 0.291 108 V C -0.469 175.432 176.094 -0.321 0.000 1.020 108 V CA -0.444 61.730 62.300 -0.209 0.000 0.848 108 V CB 1.308 33.052 31.823 -0.131 0.000 0.990 108 V HN 0.628 nan 8.190 nan 0.000 0.430 109 V N 4.095 123.707 119.914 -0.503 0.000 2.483 109 V HA 0.583 4.702 4.120 -0.002 0.000 0.295 109 V C 0.314 176.262 176.094 -0.243 0.000 1.035 109 V CA -0.265 61.739 62.300 -0.493 0.000 0.896 109 V CB 1.970 33.322 31.823 -0.786 0.000 0.986 109 V HN 0.931 nan 8.190 nan 0.000 0.447 110 T N 1.947 116.387 114.554 -0.189 0.000 2.918 110 T HA 0.327 4.676 4.350 -0.002 0.000 0.286 110 T C 1.054 175.406 174.700 -0.581 0.000 1.026 110 T CA -0.142 61.830 62.100 -0.213 0.000 1.031 110 T CB 1.299 70.019 68.868 -0.246 0.000 1.046 110 T HN 0.978 nan 8.240 nan 0.000 0.479 111 H N 0.728 119.197 119.070 -1.002 0.000 2.457 111 H HA -0.100 4.455 4.556 -0.002 0.000 0.297 111 H C 1.435 176.236 175.328 -0.879 0.000 1.092 111 H CA 1.850 56.818 56.048 -1.800 0.000 1.309 111 H CB -0.174 28.676 29.762 -1.520 0.000 1.382 111 H HN 0.563 nan 8.280 nan 0.000 0.535 112 D N -0.058 119.755 120.400 -0.980 0.000 2.378 112 D HA 0.024 4.663 4.640 -0.002 0.000 0.227 112 D C 1.712 177.824 176.300 -0.314 0.000 1.012 112 D CA 0.725 54.390 54.000 -0.559 0.000 0.905 112 D CB -0.478 40.011 40.800 -0.519 0.000 0.895 112 D HN 0.706 nan 8.370 nan 0.000 0.532 113 G N 0.032 108.654 108.800 -0.296 0.000 2.175 113 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.244 113 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.244 113 G C 0.240 175.051 174.900 -0.147 0.000 0.982 113 G CA 0.253 45.281 45.100 -0.120 0.000 0.641 113 G HN 0.757 nan 8.290 nan 0.000 0.527 114 S N -0.404 115.155 115.700 -0.233 0.000 2.545 114 S HA 0.732 5.201 4.470 -0.002 0.000 0.275 114 S C 0.085 174.456 174.600 -0.382 0.000 1.299 114 S CA -0.415 57.618 58.200 -0.278 0.000 1.048 114 S CB 2.742 65.798 63.200 -0.239 0.000 0.938 114 S HN 0.966 nan 8.310 nan 0.000 0.496 115 V N 4.139 123.671 119.914 -0.635 0.000 2.581 115 V HA 0.525 4.644 4.120 -0.002 0.000 0.303 115 V C -0.137 175.509 176.094 -0.746 0.000 1.041 115 V CA -0.699 61.126 62.300 -0.793 0.000 0.907 115 V CB 1.648 32.710 31.823 -1.269 0.000 0.994 115 V HN 0.999 nan 8.190 nan 0.000 0.442 116 M N 4.912 124.242 119.600 -0.450 0.000 2.197 116 M HA 0.556 5.035 4.480 -0.002 0.000 0.301 116 M C -2.060 174.209 176.300 -0.051 0.000 0.987 116 M CA -0.511 54.641 55.300 -0.246 0.000 0.921 116 M CB 1.761 34.263 32.600 -0.163 0.000 1.569 116 M HN 0.670 nan 8.290 nan 0.000 0.431 117 F N 6.768 126.635 119.950 -0.138 0.000 2.539 117 F HA 0.599 5.124 4.527 -0.003 0.000 0.328 117 F C -1.558 174.232 175.800 -0.016 0.000 1.148 117 F CA -1.104 56.880 58.000 -0.027 0.000 0.940 117 F CB 1.015 40.099 39.000 0.141 0.000 1.194 117 F HN 0.454 nan 8.300 nan 0.000 0.438 118 I N 8.429 128.800 120.570 -0.331 0.000 2.782 118 I HA 0.253 4.422 4.170 -0.002 0.000 0.279 118 I C -2.489 173.338 176.117 -0.483 0.000 1.247 118 I CA -1.568 59.502 61.300 -0.383 0.000 1.062 118 I CB 0.884 38.748 38.000 -0.227 0.000 1.421 118 I HN 0.311 nan 8.210 nan 0.000 0.558 119 P HA 0.283 nan 4.420 nan 0.000 0.279 119 P C -0.307 176.844 177.300 -0.248 0.000 1.239 119 P CA -0.162 62.667 63.100 -0.452 0.000 0.789 119 P CB 1.579 32.971 31.700 -0.513 0.000 0.933 120 A N 3.819 126.526 122.820 -0.189 0.000 2.331 120 A HA 0.422 4.741 4.320 -0.002 0.000 0.283 120 A C 0.014 177.518 177.584 -0.133 0.000 1.142 120 A CA -0.240 51.770 52.037 -0.043 0.000 0.812 120 A CB 0.221 19.235 19.000 0.024 0.000 1.074 120 A HN 0.592 nan 8.150 nan 0.000 0.497 121 Q N 0.893 120.519 119.800 -0.290 0.000 2.421 121 Q HA 0.481 4.820 4.340 -0.002 0.000 0.280 121 Q C -0.904 174.843 176.000 -0.421 0.000 1.085 121 Q CA -0.829 54.758 55.803 -0.361 0.000 0.807 121 Q CB 2.802 31.298 28.738 -0.403 0.000 1.405 121 Q HN 0.760 nan 8.270 nan 0.000 0.419 122 R N 1.770 122.146 120.500 -0.208 0.000 2.338 122 R HA 0.526 4.865 4.340 -0.002 0.000 0.317 122 R C -1.622 174.666 176.300 -0.020 0.000 0.968 122 R CA -0.600 55.432 56.100 -0.115 0.000 0.849 122 R CB 0.845 31.114 30.300 -0.051 0.000 1.128 122 R HN 0.569 nan 8.270 nan 0.000 0.448 123 L N 2.705 123.983 121.223 0.091 0.000 2.356 123 L HA 0.438 4.777 4.340 -0.002 0.000 0.277 123 L C -1.134 175.890 176.870 0.257 0.000 0.996 123 L CA 0.003 54.970 54.840 0.212 0.000 0.822 123 L CB 2.322 44.610 42.059 0.383 0.000 1.256 123 L HN 0.475 nan 8.230 nan 0.000 0.413 124 S N 5.359 121.181 115.700 0.203 0.000 2.429 124 S HA 0.735 5.203 4.470 -0.002 0.000 0.302 124 S C -0.773 173.986 174.600 0.265 0.000 1.115 124 S CA -0.353 57.960 58.200 0.189 0.000 1.095 124 S CB 0.260 63.507 63.200 0.080 0.000 0.987 124 S HN 0.511 nan 8.310 nan 0.000 0.474 125 F N 0.254 120.206 119.950 0.003 0.000 2.650 125 F HA 0.687 5.212 4.527 -0.003 0.000 0.320 125 F C -0.720 175.077 175.800 -0.005 0.000 1.091 125 F CA -1.700 56.295 58.000 -0.008 0.000 0.962 125 F CB 0.996 39.978 39.000 -0.030 0.000 1.363 125 F HN 0.238 nan 8.300 nan 0.000 0.482 126 M N 3.099 122.680 119.600 -0.031 0.000 2.307 126 M HA 0.354 4.832 4.480 -0.002 0.000 0.346 126 M C -0.726 175.434 176.300 -0.234 0.000 1.552 126 M CA 0.052 55.286 55.300 -0.111 0.000 1.116 126 M CB 0.422 33.030 32.600 0.014 0.000 1.889 126 M HN 0.731 nan 8.290 nan 0.000 0.460 127 c N 3.672 122.092 118.600 -0.300 0.000 2.989 127 c HA 0.332 4.901 4.570 -0.002 0.000 0.397 127 c C -1.402 172.609 174.090 -0.131 0.000 1.022 127 c CA -1.014 55.167 56.329 -0.247 0.000 1.232 127 c CB 1.364 43.562 42.510 -0.520 0.000 1.638 127 c HN 0.886 nan 8.230 nan 0.000 0.534 128 D N 6.573 126.940 120.400 -0.055 0.000 2.339 128 D HA 0.420 5.059 4.640 -0.002 0.000 0.241 128 D C -1.400 174.882 176.300 -0.031 0.000 1.183 128 D CA -1.757 52.221 54.000 -0.038 0.000 0.859 128 D CB 1.586 42.370 40.800 -0.027 0.000 1.067 128 D HN 0.556 nan 8.370 nan 0.000 0.484 129 P HA 0.077 nan 4.420 nan 0.000 0.256 129 P C -0.159 177.089 177.300 -0.086 0.000 1.384 129 P CA -0.278 62.794 63.100 -0.046 0.000 0.879 129 P CB -0.140 31.578 31.700 0.029 0.000 1.403 130 T N 0.877 115.391 114.554 -0.066 0.000 2.871 130 T HA 0.312 4.661 4.350 -0.002 0.000 0.296 130 T C 1.472 176.120 174.700 -0.087 0.000 0.998 130 T CA 1.570 63.636 62.100 -0.057 0.000 1.162 130 T CB -0.143 68.701 68.868 -0.040 0.000 0.947 130 T HN 0.391 nan 8.240 nan 0.000 0.536 131 G N 2.290 111.047 108.800 -0.072 0.000 2.175 131 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.244 131 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.244 131 G C 1.055 175.887 174.900 -0.113 0.000 0.982 131 G CA 0.186 45.237 45.100 -0.081 0.000 0.641 131 G HN 0.689 nan 8.290 nan 0.000 0.527 132 V N 1.763 121.593 119.914 -0.139 0.000 2.759 132 V HA -0.039 4.080 4.120 -0.002 0.000 0.256 132 V C 2.310 178.394 176.094 -0.018 0.000 1.080 132 V CA 2.726 64.938 62.300 -0.148 0.000 1.101 132 V CB -0.185 31.555 31.823 -0.138 0.000 0.698 132 V HN 0.673 nan 8.190 nan 0.000 0.477 133 D N -0.224 120.172 120.400 -0.006 0.000 2.349 133 D HA -0.004 4.635 4.640 -0.002 0.000 0.224 133 D C 1.099 177.392 176.300 -0.011 0.000 1.029 133 D CA 0.784 54.787 54.000 0.005 0.000 0.879 133 D CB 0.091 40.896 40.800 0.010 0.000 0.906 133 D HN 0.607 nan 8.370 nan 0.000 0.528 134 S N -0.614 115.070 115.700 -0.027 0.000 2.786 134 S HA 0.265 4.734 4.470 -0.002 0.000 0.307 134 S C 1.008 175.591 174.600 -0.028 0.000 1.121 134 S CA -0.685 57.499 58.200 -0.027 0.000 0.975 134 S CB 2.617 65.797 63.200 -0.033 0.000 1.220 134 S HN -0.019 nan 8.310 nan 0.000 0.550 135 E N 0.307 120.492 120.200 -0.025 0.000 2.076 135 E HA -0.110 4.239 4.350 -0.002 0.000 0.190 135 E C 1.603 178.186 176.600 -0.028 0.000 0.979 135 E CA 1.122 57.510 56.400 -0.021 0.000 0.807 135 E CB -0.136 29.554 29.700 -0.016 0.000 0.761 135 E HN 0.747 nan 8.360 nan 0.000 0.454 136 E N 0.422 120.601 120.200 -0.035 0.000 2.427 136 E HA 0.043 4.391 4.350 -0.002 0.000 0.196 136 E C 1.187 177.748 176.600 -0.066 0.000 1.028 136 E CA 0.764 57.139 56.400 -0.041 0.000 0.864 136 E CB -0.256 29.422 29.700 -0.037 0.000 0.813 136 E HN 0.289 nan 8.360 nan 0.000 0.514 137 G N 1.223 109.971 108.800 -0.087 0.000 2.698 137 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.233 137 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.233 137 G C -0.267 174.497 174.900 -0.227 0.000 1.352 137 G CA 0.084 45.087 45.100 -0.160 0.000 0.879 137 G HN 0.754 nan 8.290 nan 0.000 0.567 138 A N -1.277 121.283 122.820 -0.433 0.000 2.330 138 A HA 0.944 5.263 4.320 -0.002 0.000 0.329 138 A C 0.141 177.523 177.584 -0.338 0.000 1.135 138 A CA 0.593 52.375 52.037 -0.425 0.000 0.817 138 A CB 1.746 20.394 19.000 -0.587 0.000 1.269 138 A HN 1.617 nan 8.150 nan 0.000 0.469 139 T N 0.530 115.012 114.554 -0.119 0.000 2.824 139 T HA 0.564 4.913 4.350 -0.002 0.000 0.282 139 T C -0.806 173.965 174.700 0.117 0.000 0.993 139 T CA -0.213 61.906 62.100 0.031 0.000 0.967 139 T CB 0.757 69.636 68.868 0.018 0.000 0.960 139 T HN 0.733 nan 8.240 nan 0.000 0.441 140 c N 2.173 120.913 118.600 0.233 0.000 2.889 140 c HA 0.996 5.564 4.570 -0.002 0.000 0.307 140 c C -0.088 174.139 174.090 0.229 0.000 1.251 140 c CA -0.660 55.820 56.329 0.251 0.000 1.593 140 c CB 1.305 44.015 42.510 0.334 0.000 2.104 140 c HN 1.088 nan 8.230 nan 0.000 0.476 141 A N 0.872 123.831 122.820 0.233 0.000 2.475 141 A HA 0.899 5.218 4.320 -0.002 0.000 0.301 141 A C -1.443 176.211 177.584 0.117 0.000 1.059 141 A CA -0.486 51.625 52.037 0.124 0.000 0.710 141 A CB 1.633 20.677 19.000 0.074 0.000 1.288 141 A HN 1.405 nan 8.150 nan 0.000 0.408 142 V N 1.814 121.674 119.914 -0.090 0.000 2.808 142 V HA 0.561 4.680 4.120 -0.002 0.000 0.308 142 V C -1.156 174.790 176.094 -0.247 0.000 1.099 142 V CA -0.752 61.409 62.300 -0.232 0.000 0.920 142 V CB 2.049 33.474 31.823 -0.665 0.000 1.014 142 V HN 0.908 nan 8.190 nan 0.000 0.425 143 K N 5.535 125.781 120.400 -0.257 0.000 2.156 143 K HA 0.583 4.901 4.320 -0.002 0.000 0.271 143 K C -1.494 174.716 176.600 -0.651 0.000 0.995 143 K CA -0.167 55.955 56.287 -0.275 0.000 0.890 143 K CB 1.691 34.102 32.500 -0.148 0.000 1.073 143 K HN 0.557 nan 8.250 nan 0.000 0.454 144 F N 0.383 120.095 119.950 -0.397 0.000 2.495 144 F HA 0.583 5.110 4.527 -0.001 0.000 0.327 144 F C 0.760 176.327 175.800 -0.389 0.000 1.103 144 F CA -0.299 57.493 58.000 -0.346 0.000 0.949 144 F CB 2.387 41.373 39.000 -0.023 0.000 1.142 144 F HN 0.654 nan 8.300 nan 0.000 0.457 145 G N 0.463 109.139 108.800 -0.207 0.000 2.495 145 G HA2 0.375 4.334 3.960 -0.002 0.000 0.294 145 G HA3 0.375 4.334 3.960 -0.002 0.000 0.294 145 G C -1.550 173.562 174.900 0.353 0.000 1.397 145 G CA -0.886 44.268 45.100 0.090 0.000 0.790 145 G HN 0.603 nan 8.290 nan 0.000 0.486 146 S N -0.735 115.186 115.700 0.368 0.000 2.568 146 S HA 0.120 4.589 4.470 -0.002 0.000 0.282 146 S C 0.915 175.801 174.600 0.475 0.000 1.338 146 S CA 0.000 58.442 58.200 0.403 0.000 1.045 146 S CB 0.351 63.785 63.200 0.391 0.000 0.873 146 S HN 0.578 nan 8.310 nan 0.000 0.516 147 W N 3.699 125.137 121.300 0.230 0.000 2.494 147 W HA 0.049 4.709 4.660 -0.000 0.000 0.286 147 W C 1.197 177.755 176.519 0.065 0.000 1.218 147 W CA 1.266 58.694 57.345 0.138 0.000 1.313 147 W CB 0.110 29.620 29.460 0.083 0.000 1.105 147 W HN 0.707 nan 8.180 nan 0.000 0.561 148 V N -3.487 116.497 119.914 0.117 0.000 3.451 148 V HA 0.270 4.389 4.120 -0.002 0.000 0.288 148 V C -0.621 175.404 176.094 -0.115 0.000 1.502 148 V CA -0.205 62.051 62.300 -0.073 0.000 1.026 148 V CB -0.872 30.873 31.823 -0.129 0.000 0.840 148 V HN -0.082 nan 8.190 nan 0.000 0.437 149 Y N 2.684 123.073 120.300 0.147 0.000 2.330 149 Y HA 0.719 5.268 4.550 -0.001 0.000 0.336 149 Y C 1.106 177.028 175.900 0.037 0.000 1.036 149 Y CA -0.275 57.891 58.100 0.109 0.000 1.125 149 Y CB 1.700 40.244 38.460 0.141 0.000 1.194 149 Y HN 0.318 nan 8.280 nan 0.000 0.469 150 S N 0.804 116.557 115.700 0.087 0.000 2.661 150 S HA 0.329 4.797 4.470 -0.002 0.000 0.265 150 S C 1.519 176.006 174.600 -0.188 0.000 1.225 150 S CA -0.207 57.803 58.200 -0.316 0.000 0.986 150 S CB 0.914 63.798 63.200 -0.526 0.000 1.008 150 S HN 0.890 nan 8.310 nan 0.000 0.565 151 G N -0.271 108.300 108.800 -0.382 0.000 2.448 151 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.219 151 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.219 151 G C 0.810 175.676 174.900 -0.056 0.000 1.127 151 G CA 0.267 45.234 45.100 -0.222 0.000 0.766 151 G HN 0.595 nan 8.290 nan 0.000 0.552 152 F N 0.830 120.719 119.950 -0.102 0.000 2.451 152 F HA 0.151 4.677 4.527 -0.002 0.000 0.299 152 F C 2.374 178.151 175.800 -0.039 0.000 1.101 152 F CA 0.627 58.592 58.000 -0.058 0.000 1.436 152 F CB 0.015 38.983 39.000 -0.053 0.000 1.074 152 F HN 0.233 nan 8.300 nan 0.000 0.553 153 E N -0.750 119.542 120.200 0.153 0.000 2.207 153 E HA 0.261 4.610 4.350 -0.002 0.000 0.197 153 E C 0.237 176.803 176.600 -0.056 0.000 0.914 153 E CA 0.393 56.820 56.400 0.046 0.000 0.914 153 E CB 0.601 30.377 29.700 0.126 0.000 0.893 153 E HN 0.043 nan 8.360 nan 0.000 0.479 154 I N 1.762 122.323 120.570 -0.015 0.000 2.389 154 I HA 0.266 4.435 4.170 -0.002 0.000 0.288 154 I C -0.950 175.188 176.117 0.036 0.000 0.999 154 I CA -0.871 60.425 61.300 -0.007 0.000 1.129 154 I CB 1.567 39.582 38.000 0.026 0.000 1.288 154 I HN -0.006 nan 8.210 nan 0.000 0.444 155 D N 6.853 127.275 120.400 0.037 0.000 2.163 155 D HA 0.548 5.186 4.640 -0.002 0.000 0.248 155 D C -0.824 175.509 176.300 0.056 0.000 1.035 155 D CA -0.144 53.880 54.000 0.040 0.000 0.872 155 D CB 1.457 42.280 40.800 0.040 0.000 1.183 155 D HN 0.297 nan 8.370 nan 0.000 0.445 156 L N 2.834 124.091 121.223 0.056 0.000 2.344 156 L HA 0.562 4.901 4.340 -0.002 0.000 0.272 156 L C 0.237 177.137 176.870 0.050 0.000 1.035 156 L CA -0.798 54.079 54.840 0.062 0.000 0.807 156 L CB 1.437 43.538 42.059 0.070 0.000 1.237 156 L HN 0.460 nan 8.230 nan 0.000 0.442 157 K N 0.063 120.491 120.400 0.047 0.000 2.556 157 K HA 0.673 4.992 4.320 -0.002 0.000 0.274 157 K C -1.308 175.308 176.600 0.026 0.000 0.966 157 K CA -0.751 55.558 56.287 0.036 0.000 0.865 157 K CB 2.206 34.726 32.500 0.034 0.000 1.444 157 K HN 0.571 nan 8.250 nan 0.000 0.433 158 T N -1.631 112.935 114.554 0.021 0.000 2.932 158 T HA 0.305 4.654 4.350 -0.002 0.000 0.289 158 T C 0.006 174.711 174.700 0.009 0.000 1.039 158 T CA -0.748 61.359 62.100 0.011 0.000 1.024 158 T CB 1.519 70.399 68.868 0.020 0.000 1.090 158 T HN 0.523 nan 8.240 nan 0.000 0.496 159 D N 0.334 120.734 120.400 0.001 0.000 2.289 159 D HA 0.115 4.754 4.640 -0.002 0.000 0.207 159 D C 0.754 177.057 176.300 0.005 0.000 0.966 159 D CA 1.044 55.044 54.000 0.001 0.000 0.868 159 D CB 0.537 41.334 40.800 -0.005 0.000 0.943 159 D HN 0.679 nan 8.370 nan 0.000 0.514 160 T N -0.977 113.582 114.554 0.008 0.000 2.840 160 T HA 0.123 4.472 4.350 -0.002 0.000 0.317 160 T C -0.857 173.852 174.700 0.016 0.000 1.401 160 T CA -0.642 61.465 62.100 0.011 0.000 1.028 160 T CB 1.648 70.521 68.868 0.009 0.000 1.317 160 T HN -0.398 nan 8.240 nan 0.000 0.495 161 D N 1.042 121.451 120.400 0.015 0.000 2.347 161 D HA 0.084 4.723 4.640 -0.002 0.000 0.213 161 D C 0.377 176.685 176.300 0.014 0.000 0.985 161 D CA 0.737 54.747 54.000 0.016 0.000 0.879 161 D CB 0.332 41.139 40.800 0.012 0.000 0.919 161 D HN 0.358 nan 8.370 nan 0.000 0.526 162 Q N 0.986 120.794 119.800 0.014 0.000 2.349 162 Q HA 0.207 4.546 4.340 -0.002 0.000 0.254 162 Q C -0.187 175.825 176.000 0.020 0.000 0.980 162 Q CA -0.360 55.449 55.803 0.011 0.000 0.924 162 Q CB 1.896 30.639 28.738 0.009 0.000 1.209 162 Q HN -0.052 nan 8.270 nan 0.000 0.445 163 V N 2.937 122.861 119.914 0.017 0.000 2.599 163 V HA -0.108 4.011 4.120 -0.002 0.000 0.300 163 V C 0.610 176.722 176.094 0.030 0.000 1.034 163 V CA 0.005 62.324 62.300 0.033 0.000 1.115 163 V CB 0.530 32.354 31.823 0.001 0.000 0.934 163 V HN 0.623 nan 8.190 nan 0.000 0.485 164 D N 4.783 125.211 120.400 0.046 0.000 2.349 164 D HA 0.086 4.725 4.640 -0.002 0.000 0.266 164 D C 0.582 176.911 176.300 0.049 0.000 1.293 164 D CA 0.289 54.314 54.000 0.042 0.000 0.926 164 D CB 0.537 41.364 40.800 0.044 0.000 1.090 164 D HN 0.480 nan 8.370 nan 0.000 0.502 165 L N 2.805 124.053 121.223 0.042 0.000 2.667 165 L HA 0.041 4.380 4.340 -0.002 0.000 0.232 165 L C 2.020 178.943 176.870 0.088 0.000 1.138 165 L CA -0.034 54.843 54.840 0.062 0.000 0.921 165 L CB -0.048 42.013 42.059 0.004 0.000 1.180 165 L HN 0.351 nan 8.230 nan 0.000 0.487 166 S N -2.311 113.428 115.700 0.065 0.000 2.515 166 S HA -0.035 4.433 4.470 -0.002 0.000 0.231 166 S C 1.517 176.159 174.600 0.070 0.000 0.987 166 S CA 0.627 58.864 58.200 0.062 0.000 0.936 166 S CB 0.017 63.245 63.200 0.046 0.000 0.766 166 S HN 0.268 nan 8.310 nan 0.000 0.528 167 S N -0.001 115.740 115.700 0.069 0.000 2.578 167 S HA 0.324 4.793 4.470 -0.002 0.000 0.231 167 S C -0.265 174.371 174.600 0.060 0.000 0.994 167 S CA -0.723 57.501 58.200 0.040 0.000 0.956 167 S CB -0.204 62.976 63.200 -0.035 0.000 0.870 167 S HN 0.636 nan 8.310 nan 0.000 0.494 168 Y N 2.792 123.098 120.300 0.010 0.000 2.620 168 Y HA 0.097 4.645 4.550 -0.002 0.000 0.330 168 Y C 0.142 176.102 175.900 0.100 0.000 1.186 168 Y CA -0.758 57.367 58.100 0.041 0.000 1.467 168 Y CB 0.091 38.571 38.460 0.034 0.000 1.262 168 Y HN 0.277 nan 8.280 nan 0.000 0.550 169 Y N 6.602 126.575 120.300 -0.546 0.000 2.815 169 Y HA 0.094 4.643 4.550 -0.002 0.000 0.346 169 Y C 1.094 176.926 175.900 -0.113 0.000 1.267 169 Y CA -0.313 57.598 58.100 -0.316 0.000 1.604 169 Y CB 0.191 38.432 38.460 -0.365 0.000 1.218 169 Y HN 0.815 nan 8.280 nan 0.000 0.527 170 A N 3.763 126.466 122.820 -0.194 0.000 1.948 170 A HA -0.177 4.142 4.320 -0.002 0.000 0.220 170 A C 1.832 179.162 177.584 -0.423 0.000 1.177 170 A CA 2.069 53.985 52.037 -0.202 0.000 0.636 170 A CB -0.498 18.440 19.000 -0.103 0.000 0.815 170 A HN 0.649 nan 8.150 nan 0.000 0.449 171 S N -0.373 114.696 115.700 -1.050 0.000 2.562 171 S HA 0.271 4.740 4.470 -0.002 0.000 0.246 171 S C 0.452 174.599 174.600 -0.754 0.000 1.056 171 S CA 0.122 57.839 58.200 -0.807 0.000 1.042 171 S CB -0.068 62.788 63.200 -0.574 0.000 0.822 171 S HN 0.564 nan 8.310 nan 0.000 0.465 172 S N 1.609 116.963 115.700 -0.576 0.000 2.576 172 S HA 0.140 4.609 4.470 -0.002 0.000 0.272 172 S C 1.399 175.999 174.600 -0.001 0.000 1.352 172 S CA -0.262 57.914 58.200 -0.040 0.000 1.021 172 S CB 0.458 63.719 63.200 0.102 0.000 0.887 172 S HN 0.191 nan 8.310 nan 0.000 0.542 173 K N 1.518 121.929 120.400 0.018 0.000 2.283 173 K HA -0.002 4.317 4.320 -0.002 0.000 0.202 173 K C -0.397 175.947 176.600 -0.427 0.000 1.048 173 K CA 1.134 57.279 56.287 -0.236 0.000 0.948 173 K CB -0.278 32.005 32.500 -0.361 0.000 0.742 173 K HN 0.660 nan 8.250 nan 0.000 0.458 174 Y N 0.895 121.305 120.300 0.184 0.000 2.425 174 Y HA 0.196 4.745 4.550 -0.002 0.000 0.344 174 Y C 0.189 176.250 175.900 0.268 0.000 0.969 174 Y CA -1.417 56.828 58.100 0.241 0.000 1.052 174 Y CB 1.494 40.148 38.460 0.323 0.000 1.215 174 Y HN -0.031 nan 8.280 nan 0.000 0.451 175 E N 2.599 122.983 120.200 0.306 0.000 2.214 175 E HA 0.518 4.867 4.350 -0.002 0.000 0.274 175 E C -1.107 175.521 176.600 0.046 0.000 0.977 175 E CA -0.840 55.650 56.400 0.150 0.000 0.827 175 E CB 1.557 31.307 29.700 0.083 0.000 1.130 175 E HN 0.377 nan 8.360 nan 0.000 0.394 176 I N 3.878 124.323 120.570 -0.210 0.000 2.371 176 I HA 0.041 4.210 4.170 -0.002 0.000 0.290 176 I C 1.049 177.118 176.117 -0.080 0.000 1.028 176 I CA -0.294 60.889 61.300 -0.195 0.000 1.345 176 I CB 0.699 38.435 38.000 -0.438 0.000 1.407 176 I HN 0.795 nan 8.210 nan 0.000 0.501 177 L N 4.305 125.523 121.223 -0.008 0.000 2.202 177 L HA 0.064 4.402 4.340 -0.002 0.000 0.205 177 L C 0.771 177.632 176.870 -0.015 0.000 1.083 177 L CA 0.596 55.432 54.840 -0.007 0.000 0.790 177 L CB -0.100 41.964 42.059 0.008 0.000 0.942 177 L HN 0.806 nan 8.230 nan 0.000 0.452 178 S N -1.043 114.651 115.700 -0.009 0.000 2.552 178 S HA 0.762 5.231 4.470 -0.002 0.000 0.272 178 S C -1.208 173.382 174.600 -0.016 0.000 1.150 178 S CA -0.345 57.845 58.200 -0.016 0.000 0.849 178 S CB 2.281 65.478 63.200 -0.005 0.000 1.113 178 S HN 0.082 nan 8.310 nan 0.000 0.458 179 A N 1.702 124.506 122.820 -0.027 0.000 2.442 179 A HA 0.830 5.148 4.320 -0.002 0.000 0.284 179 A C -0.175 177.391 177.584 -0.030 0.000 1.058 179 A CA -0.187 51.829 52.037 -0.036 0.000 0.738 179 A CB 1.106 20.071 19.000 -0.058 0.000 1.242 179 A HN 1.851 nan 8.150 nan 0.000 0.421 180 T N -0.020 114.515 114.554 -0.031 0.000 2.924 180 T HA 0.762 5.110 4.350 -0.002 0.000 0.291 180 T C -0.754 173.926 174.700 -0.032 0.000 1.045 180 T CA -0.634 61.454 62.100 -0.019 0.000 1.015 180 T CB 1.604 70.467 68.868 -0.007 0.000 1.103 180 T HN 0.887 nan 8.240 nan 0.000 0.496 181 Q N 0.950 120.748 119.800 -0.003 0.000 2.303 181 Q HA 0.595 4.934 4.340 -0.002 0.000 0.267 181 Q C -1.431 174.587 176.000 0.030 0.000 1.011 181 Q CA -0.943 54.870 55.803 0.017 0.000 0.740 181 Q CB 1.665 30.457 28.738 0.090 0.000 1.250 181 Q HN 0.678 nan 8.270 nan 0.000 0.458 182 T N 1.274 115.844 114.554 0.027 0.000 2.848 182 T HA 0.442 4.791 4.350 -0.002 0.000 0.285 182 T C -0.587 174.135 174.700 0.037 0.000 0.995 182 T CA -0.833 61.284 62.100 0.028 0.000 0.970 182 T CB 1.872 70.752 68.868 0.020 0.000 0.976 182 T HN 0.556 nan 8.240 nan 0.000 0.441 183 R N 2.063 122.585 120.500 0.036 0.000 2.438 183 R HA 0.309 4.648 4.340 -0.002 0.000 0.287 183 R C -0.630 175.691 176.300 0.035 0.000 1.077 183 R CA -0.153 55.971 56.100 0.039 0.000 1.034 183 R CB 0.519 30.840 30.300 0.035 0.000 0.993 183 R HN 0.656 nan 8.270 nan 0.000 0.459 184 Q N 2.476 122.299 119.800 0.039 0.000 2.347 184 Q HA 0.372 4.710 4.340 -0.002 0.000 0.271 184 Q C -1.435 174.578 176.000 0.022 0.000 1.064 184 Q CA -0.970 54.852 55.803 0.032 0.000 0.800 184 Q CB 3.096 31.857 28.738 0.039 0.000 1.304 184 Q HN 0.364 nan 8.270 nan 0.000 0.438 185 V N 3.141 123.056 119.914 0.000 0.000 2.357 185 V HA 0.252 4.371 4.120 -0.002 0.000 0.284 185 V C -0.534 175.497 176.094 -0.105 0.000 1.018 185 V CA -0.769 61.494 62.300 -0.062 0.000 0.841 185 V CB 1.378 33.165 31.823 -0.060 0.000 0.991 185 V HN 0.648 nan 8.190 nan 0.000 0.437 186 Q N 3.500 123.198 119.800 -0.170 0.000 2.340 186 Q HA 0.438 4.777 4.340 -0.002 0.000 0.259 186 Q C -0.927 174.780 176.000 -0.487 0.000 0.964 186 Q CA -0.464 55.149 55.803 -0.317 0.000 0.900 186 Q CB 1.819 30.338 28.738 -0.365 0.000 1.228 186 Q HN 0.740 nan 8.270 nan 0.000 0.449 187 H N 1.846 120.711 119.070 -0.342 0.000 2.552 187 H HA 0.322 4.877 4.556 -0.002 0.000 0.311 187 H C -0.727 174.384 175.328 -0.361 0.000 1.071 187 H CA -0.023 55.890 56.048 -0.224 0.000 1.307 187 H CB 0.415 30.111 29.762 -0.109 0.000 1.416 187 H HN 0.438 nan 8.280 nan 0.000 0.464 188 Y N -0.060 120.299 120.300 0.098 0.000 2.519 188 Y HA 0.133 4.682 4.550 -0.001 0.000 0.324 188 Y C 1.733 177.659 175.900 0.045 0.000 1.214 188 Y CA -0.499 57.618 58.100 0.029 0.000 1.260 188 Y CB 1.290 39.709 38.460 -0.069 0.000 1.311 188 Y HN 0.674 nan 8.280 nan 0.000 0.505 189 S N -1.021 114.800 115.700 0.201 0.000 2.371 189 S HA -0.201 4.268 4.470 -0.002 0.000 0.224 189 S C 1.930 176.586 174.600 0.093 0.000 1.029 189 S CA 0.962 59.229 58.200 0.112 0.000 0.978 189 S CB -1.248 61.998 63.200 0.077 0.000 0.833 189 S HN 0.918 nan 8.310 nan 0.000 0.466 190 C N 1.155 120.503 119.300 0.080 0.000 2.411 190 C HA 0.217 4.676 4.460 -0.002 0.000 0.279 190 C C 1.052 176.084 174.990 0.070 0.000 1.288 190 C CA -0.921 58.122 59.018 0.041 0.000 1.764 190 C CB -2.014 25.715 27.740 -0.019 0.000 1.974 190 C HN 0.628 nan 8.230 nan 0.000 0.498 191 C N 0.774 120.146 119.300 0.120 0.000 2.505 191 C HA 0.483 4.941 4.460 -0.002 0.000 0.342 191 C C -2.506 172.589 174.990 0.176 0.000 1.121 191 C CA -0.686 58.423 59.018 0.152 0.000 1.306 191 C CB 1.034 28.894 27.740 0.201 0.000 1.897 191 C HN 0.365 nan 8.230 nan 0.000 0.446 192 P HA 0.169 nan 4.420 nan 0.000 0.226 192 P C -0.423 176.937 177.300 0.099 0.000 1.758 192 P CA 0.535 63.716 63.100 0.134 0.000 0.896 192 P CB -0.387 31.388 31.700 0.125 0.000 1.784 193 E N -0.076 120.137 120.200 0.022 0.000 2.308 193 E HA 0.476 4.825 4.350 -0.002 0.000 0.275 193 E C -2.996 173.354 176.600 -0.416 0.000 0.890 193 E CA -3.041 53.171 56.400 -0.314 0.000 0.754 193 E CB 1.395 30.889 29.700 -0.344 0.000 1.207 193 E HN -0.078 nan 8.360 nan 0.000 0.426 194 P HA -0.038 nan 4.420 nan 0.000 0.264 194 P C -1.275 175.684 177.300 -0.567 0.000 1.193 194 P CA 0.286 63.032 63.100 -0.590 0.000 0.763 194 P CB 0.100 31.486 31.700 -0.523 0.000 0.810 195 Y N 3.071 123.216 120.300 -0.257 0.000 2.331 195 Y HA 0.348 4.896 4.550 -0.002 0.000 0.338 195 Y C 0.703 176.566 175.900 -0.063 0.000 0.992 195 Y CA -0.666 57.385 58.100 -0.081 0.000 1.121 195 Y CB 1.279 39.784 38.460 0.074 0.000 1.184 195 Y HN 0.178 nan 8.280 nan 0.000 0.469 196 I N 3.470 124.098 120.570 0.097 0.000 2.493 196 I HA 0.387 4.556 4.170 -0.002 0.000 0.298 196 I C -0.650 175.556 176.117 0.148 0.000 0.998 196 I CA -0.911 60.435 61.300 0.077 0.000 1.137 196 I CB 1.498 39.517 38.000 0.032 0.000 1.310 196 I HN 0.700 nan 8.210 nan 0.000 0.445 197 D N 3.617 124.085 120.400 0.114 0.000 2.602 197 D HA 0.546 5.185 4.640 -0.002 0.000 0.236 197 D C -1.478 174.863 176.300 0.069 0.000 1.209 197 D CA -0.569 53.484 54.000 0.090 0.000 0.831 197 D CB 2.056 42.908 40.800 0.087 0.000 1.478 197 D HN 0.132 nan 8.370 nan 0.000 0.438 198 V N 1.428 121.390 119.914 0.081 0.000 2.398 198 V HA 0.446 4.565 4.120 -0.002 0.000 0.286 198 V C -0.440 175.716 176.094 0.103 0.000 1.026 198 V CA -0.809 61.554 62.300 0.105 0.000 0.868 198 V CB 1.144 33.055 31.823 0.147 0.000 0.982 198 V HN 0.644 nan 8.190 nan 0.000 0.443 199 N N 4.294 123.027 118.700 0.055 0.000 2.462 199 N HA 0.310 5.049 4.740 -0.002 0.000 0.242 199 N C -0.921 174.578 175.510 -0.020 0.000 1.010 199 N CA -0.417 52.645 53.050 0.020 0.000 0.939 199 N CB 1.132 39.630 38.487 0.019 0.000 1.127 199 N HN 0.572 nan 8.380 nan 0.000 0.509 200 L N 5.124 126.301 121.223 -0.077 0.000 2.278 200 L HA 0.462 4.801 4.340 -0.002 0.000 0.287 200 L C -1.176 175.613 176.870 -0.135 0.000 1.072 200 L CA -0.333 54.380 54.840 -0.211 0.000 0.819 200 L CB 0.725 42.495 42.059 -0.482 0.000 1.176 200 L HN 0.269 nan 8.230 nan 0.000 0.435 201 V N 6.206 126.071 119.914 -0.082 0.000 2.407 201 V HA 0.501 4.620 4.120 -0.002 0.000 0.291 201 V C -0.380 175.714 176.094 0.001 0.000 1.018 201 V CA -0.688 61.603 62.300 -0.015 0.000 0.842 201 V CB 1.678 33.505 31.823 0.006 0.000 0.996 201 V HN 0.485 nan 8.190 nan 0.000 0.426 202 V N 4.741 124.690 119.914 0.057 0.000 2.495 202 V HA 0.493 4.611 4.120 -0.002 0.000 0.298 202 V C -0.058 176.166 176.094 0.217 0.000 1.031 202 V CA -0.941 61.416 62.300 0.096 0.000 0.871 202 V CB 1.873 33.733 31.823 0.063 0.000 0.988 202 V HN 0.770 nan 8.190 nan 0.000 0.432 203 K N 4.968 125.468 120.400 0.168 0.000 2.265 203 K HA 0.690 5.009 4.320 -0.002 0.000 0.267 203 K C -1.055 175.684 176.600 0.232 0.000 0.994 203 K CA -0.267 56.116 56.287 0.161 0.000 0.860 203 K CB 1.464 33.995 32.500 0.052 0.000 1.099 203 K HN 0.681 nan 8.250 nan 0.000 0.448 204 F N 0.524 120.471 119.950 -0.005 0.000 2.643 204 F HA 0.684 5.210 4.527 -0.002 0.000 0.314 204 F C -0.794 175.044 175.800 0.063 0.000 1.096 204 F CA -1.340 56.672 58.000 0.019 0.000 0.953 204 F CB 1.391 40.404 39.000 0.022 0.000 1.345 204 F HN 0.432 nan 8.300 nan 0.000 0.468 205 R N -0.009 120.596 120.500 0.175 0.000 2.752 205 R HA 0.474 4.812 4.340 -0.002 0.000 0.271 205 R C -1.702 174.759 176.300 0.269 0.000 1.026 205 R CA -1.060 55.105 56.100 0.108 0.000 0.901 205 R CB 1.609 31.920 30.300 0.018 0.000 1.243 205 R HN 0.766 nan 8.270 nan 0.000 0.463 206 E N 1.441 121.746 120.200 0.173 0.000 2.392 206 E HA 0.037 4.386 4.350 -0.002 0.000 0.264 206 E C -0.389 176.211 176.600 0.001 0.000 1.024 206 E CA -0.236 56.182 56.400 0.030 0.000 0.903 206 E CB 0.841 30.527 29.700 -0.023 0.000 0.963 206 E HN 0.261 nan 8.360 nan 0.000 0.432 207 R N 2.199 122.666 120.500 -0.055 0.000 2.640 207 R HA 0.041 4.380 4.340 -0.002 0.000 0.270 207 R C -0.144 176.141 176.300 -0.027 0.000 1.024 207 R CA 0.846 56.930 56.100 -0.027 0.000 1.085 207 R CB 0.450 30.718 30.300 -0.053 0.000 0.963 207 R HN 0.473 nan 8.270 nan 0.000 0.426 208 R N 0.000 120.492 120.500 -0.014 0.000 2.786 208 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 208 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 208 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535