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 2abw_1_B DATA FIRST_RESID 2 DATA SEQUENCE SEITIGVLSL QGDFEPHINH FIKLQIPSLN IIQVRNVHDL GLCDGLVIPG DATA SEQUENCE GESTTVRRCC AYENDTLYNA LVHFIHVLKK PIWGTCAGCI LLSKNVENIK DATA SEQUENCE LYSNFGNKFS FGGLDITICR NFYGSQNDSF ICSLNIISDS SAFKKDLTAA DATA SEQUENCE CIRAPYIREI LSDEVKVLAT FSHESYGPNI IAAVEQNNCL GTVFHPELLP DATA SEQUENCE HTAFQQYFYE KVKNYKYSLE HHHHHH 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 0.000 174.635 174.600 0.058 0.000 1.055 2 S CA 0.000 58.221 58.200 0.035 0.000 1.107 2 S CB 0.000 63.220 63.200 0.033 0.000 0.593 3 E N 1.456 121.685 120.200 0.050 0.000 2.344 3 E HA 0.484 4.834 4.350 0.001 0.000 0.270 3 E C -0.787 175.852 176.600 0.065 0.000 1.021 3 E CA 0.191 56.627 56.400 0.061 0.000 0.887 3 E CB 0.806 30.534 29.700 0.047 0.000 0.997 3 E HN 0.467 nan 8.360 nan 0.000 0.429 4 I N 1.903 122.528 120.570 0.091 0.000 2.647 4 I HA 0.211 4.381 4.170 0.001 0.000 0.295 4 I C -0.494 175.677 176.117 0.090 0.000 1.078 4 I CA -0.525 60.830 61.300 0.091 0.000 1.048 4 I CB 2.521 40.600 38.000 0.132 0.000 1.239 4 I HN 0.315 nan 8.210 nan 0.000 0.421 5 T N 6.369 120.964 114.554 0.068 0.000 2.812 5 T HA 0.626 4.976 4.350 0.001 0.000 0.282 5 T C -0.411 174.313 174.700 0.039 0.000 0.990 5 T CA -0.313 61.819 62.100 0.054 0.000 0.960 5 T CB 1.118 70.016 68.868 0.050 0.000 0.948 5 T HN 0.239 nan 8.240 nan 0.000 0.438 6 I N 2.207 122.779 120.570 0.004 0.000 2.474 6 I HA 0.624 4.794 4.170 0.001 0.000 0.294 6 I C 0.694 176.768 176.117 -0.072 0.000 1.005 6 I CA -0.810 60.468 61.300 -0.037 0.000 1.113 6 I CB 1.999 39.902 38.000 -0.162 0.000 1.289 6 I HN 0.698 nan 8.210 nan 0.000 0.436 7 G N 4.607 113.374 108.800 -0.054 0.000 2.441 7 G HA2 0.659 4.619 3.960 0.001 0.000 0.334 7 G HA3 0.659 4.619 3.960 0.001 0.000 0.334 7 G C -1.205 173.622 174.900 -0.121 0.000 1.161 7 G CA -0.414 44.632 45.100 -0.089 0.000 0.935 7 G HN 0.325 nan 8.290 nan 0.000 0.488 8 V N 1.928 121.767 119.914 -0.126 0.000 2.444 8 V HA 0.263 4.383 4.120 0.001 0.000 0.294 8 V C -0.049 175.918 176.094 -0.213 0.000 1.022 8 V CA -0.781 61.430 62.300 -0.147 0.000 0.850 8 V CB 1.378 33.182 31.823 -0.032 0.000 0.992 8 V HN 0.742 nan 8.190 nan 0.000 0.426 9 L N 5.115 126.190 121.223 -0.247 0.000 2.559 9 L HA 0.180 4.520 4.340 0.001 0.000 0.274 9 L C 1.216 177.922 176.870 -0.273 0.000 1.205 9 L CA 1.346 56.032 54.840 -0.257 0.000 0.907 9 L CB 1.308 43.225 42.059 -0.237 0.000 1.153 9 L HN 0.869 nan 8.230 nan 0.000 0.490 10 S N 3.322 118.795 115.700 -0.379 0.000 2.666 10 S HA 0.162 4.633 4.470 0.001 0.000 0.239 10 S C 1.398 175.778 174.600 -0.367 0.000 1.031 10 S CA -0.350 57.463 58.200 -0.646 0.000 1.015 10 S CB -0.263 62.076 63.200 -1.435 0.000 0.981 10 S HN 0.640 nan 8.310 nan 0.000 0.547 11 L N 1.895 122.990 121.223 -0.214 0.000 2.127 11 L HA -0.110 4.230 4.340 0.001 0.000 0.211 11 L C 2.886 179.737 176.870 -0.033 0.000 1.089 11 L CA 1.443 56.212 54.840 -0.118 0.000 0.757 11 L CB -0.486 41.514 42.059 -0.098 0.000 0.899 11 L HN 0.484 nan 8.230 nan 0.000 0.434 12 Q N 0.943 120.738 119.800 -0.009 0.000 2.444 12 Q HA 0.136 4.477 4.340 0.001 0.000 0.206 12 Q C 0.842 176.902 176.000 0.099 0.000 0.948 12 Q CA 0.922 56.747 55.803 0.036 0.000 0.946 12 Q CB -0.269 28.480 28.738 0.019 0.000 1.027 12 Q HN 0.350 nan 8.270 nan 0.000 0.513 13 G N 1.330 110.248 108.800 0.196 0.000 2.795 13 G HA2 -0.217 3.743 3.960 0.001 0.000 0.664 13 G HA3 -0.217 3.743 3.960 0.001 0.000 0.664 13 G C -0.589 174.465 174.900 0.257 0.000 1.381 13 G CA -0.333 44.939 45.100 0.287 0.000 0.853 13 G HN 0.318 nan 8.290 nan 0.000 0.545 14 D N -1.742 118.705 120.400 0.078 0.000 2.772 14 D HA -0.223 4.417 4.640 0.001 0.000 0.233 14 D C 0.959 177.291 176.300 0.053 0.000 1.143 14 D CA 1.992 55.985 54.000 -0.011 0.000 0.700 14 D CB -1.439 39.387 40.800 0.044 0.000 1.076 14 D HN 1.076 nan 8.370 nan 0.000 0.430 15 F N -1.162 118.838 119.950 0.085 0.000 2.717 15 F HA 0.307 4.834 4.527 0.001 0.000 0.297 15 F C 1.851 177.750 175.800 0.165 0.000 1.113 15 F CA -0.397 57.680 58.000 0.128 0.000 1.319 15 F CB -0.142 38.868 39.000 0.016 0.000 1.097 15 F HN -0.243 nan 8.300 nan 0.000 0.595 16 E N 2.164 122.020 120.200 -0.573 0.000 2.085 16 E HA -0.105 4.246 4.350 0.001 0.000 0.194 16 E C -0.627 175.968 176.600 -0.008 0.000 0.994 16 E CA 1.552 57.785 56.400 -0.278 0.000 0.801 16 E CB -2.002 27.468 29.700 -0.382 0.000 0.743 16 E HN 0.354 nan 8.360 nan 0.000 0.453 17 P HA -0.145 nan 4.420 nan 0.000 0.220 17 P C 0.870 178.193 177.300 0.038 0.000 1.148 17 P CA 1.171 64.274 63.100 0.006 0.000 0.803 17 P CB 0.038 31.671 31.700 -0.112 0.000 0.782 18 H N -0.804 118.309 119.070 0.072 0.000 2.293 18 H HA -0.051 4.506 4.556 0.002 0.000 0.300 18 H C 2.116 177.649 175.328 0.342 0.000 1.082 18 H CA 1.220 57.345 56.048 0.128 0.000 1.308 18 H CB -0.750 29.065 29.762 0.088 0.000 1.375 18 H HN 0.150 nan 8.280 nan 0.000 0.495 19 I N 1.243 122.074 120.570 0.436 0.000 2.208 19 I HA -0.283 3.887 4.170 0.001 0.000 0.245 19 I C 2.059 178.380 176.117 0.340 0.000 1.097 19 I CA 1.005 62.539 61.300 0.390 0.000 1.363 19 I CB -0.212 37.971 38.000 0.305 0.000 1.051 19 I HN 0.203 nan 8.210 nan 0.000 0.413 20 N N 0.068 118.919 118.700 0.251 0.000 2.223 20 N HA -0.198 4.543 4.740 0.001 0.000 0.185 20 N C 1.790 177.398 175.510 0.163 0.000 1.016 20 N CA 1.354 54.508 53.050 0.175 0.000 0.863 20 N CB -0.522 38.034 38.487 0.115 0.000 0.983 20 N HN 0.426 nan 8.380 nan 0.000 0.429 21 H N -0.826 118.288 119.070 0.074 0.000 2.423 21 H HA 0.084 4.640 4.556 0.001 0.000 0.297 21 H C 1.470 176.783 175.328 -0.024 0.000 1.075 21 H CA 0.983 57.028 56.048 -0.006 0.000 1.342 21 H CB -0.216 29.498 29.762 -0.080 0.000 1.395 21 H HN 0.168 nan 8.280 nan 0.000 0.530 22 F N -0.127 119.983 119.950 0.266 0.000 2.146 22 F HA -0.102 4.426 4.527 0.002 0.000 0.298 22 F C 2.232 178.101 175.800 0.116 0.000 1.096 22 F CA 0.937 59.064 58.000 0.211 0.000 1.275 22 F CB -0.415 38.731 39.000 0.242 0.000 1.008 22 F HN 0.103 nan 8.300 nan 0.000 0.480 23 I N -0.029 120.704 120.570 0.271 0.000 2.361 23 I HA -0.304 3.866 4.170 0.001 0.000 0.251 23 I C 2.046 178.205 176.117 0.071 0.000 1.133 23 I CA 1.330 62.717 61.300 0.145 0.000 1.413 23 I CB -0.482 37.589 38.000 0.119 0.000 1.073 23 I HN 0.078 nan 8.210 nan 0.000 0.424 24 K N 0.698 121.120 120.400 0.037 0.000 2.360 24 K HA -0.116 4.204 4.320 0.001 0.000 0.201 24 K C 1.877 178.468 176.600 -0.014 0.000 1.046 24 K CA 0.973 57.248 56.287 -0.020 0.000 0.940 24 K CB -0.141 32.297 32.500 -0.102 0.000 0.748 24 K HN 0.381 nan 8.250 nan 0.000 0.465 25 L N 0.657 121.883 121.223 0.005 0.000 2.291 25 L HA -0.117 4.224 4.340 0.001 0.000 0.214 25 L C 0.203 177.047 176.870 -0.043 0.000 1.120 25 L CA 0.387 55.212 54.840 -0.025 0.000 0.799 25 L CB -0.318 41.715 42.059 -0.045 0.000 0.925 25 L HN 0.256 nan 8.230 nan 0.000 0.446 26 Q N 0.134 119.920 119.800 -0.023 0.000 2.463 26 Q HA -0.181 4.160 4.340 0.001 0.000 0.299 26 Q C -0.454 175.517 176.000 -0.048 0.000 1.353 26 Q CA 0.971 56.760 55.803 -0.024 0.000 0.828 26 Q CB -2.269 26.457 28.738 -0.020 0.000 1.157 26 Q HN 0.498 nan 8.270 nan 0.000 0.436 27 I N 1.983 122.508 120.570 -0.075 0.000 2.307 27 I HA 0.106 4.277 4.170 0.001 0.000 0.289 27 I C -0.687 175.405 176.117 -0.043 0.000 1.021 27 I CA -1.926 59.307 61.300 -0.110 0.000 1.224 27 I CB 1.111 38.931 38.000 -0.301 0.000 1.376 27 I HN -0.062 nan 8.210 nan 0.000 0.470 28 P HA -0.139 nan 4.420 nan 0.000 0.218 28 P C 1.112 178.424 177.300 0.021 0.000 1.149 28 P CA 1.140 64.243 63.100 0.005 0.000 0.817 28 P CB 0.178 31.881 31.700 0.006 0.000 0.785 29 S N -1.559 114.159 115.700 0.030 0.000 2.575 29 S HA 0.114 4.584 4.470 0.001 0.000 0.215 29 S C 0.693 175.340 174.600 0.078 0.000 0.966 29 S CA -0.461 57.770 58.200 0.053 0.000 0.911 29 S CB -0.834 62.404 63.200 0.063 0.000 0.780 29 S HN 0.003 nan 8.310 nan 0.000 0.514 30 L N 3.509 124.775 121.223 0.072 0.000 2.281 30 L HA 0.511 4.851 4.340 0.001 0.000 0.285 30 L C -1.135 175.785 176.870 0.083 0.000 1.074 30 L CA -0.271 54.633 54.840 0.106 0.000 0.817 30 L CB 0.511 42.615 42.059 0.075 0.000 1.168 30 L HN 0.049 nan 8.230 nan 0.000 0.434 31 N N 6.521 125.268 118.700 0.079 0.000 2.400 31 N HA 0.454 5.195 4.740 0.001 0.000 0.288 31 N C -0.929 174.612 175.510 0.051 0.000 1.024 31 N CA -0.410 52.676 53.050 0.060 0.000 0.894 31 N CB 2.081 40.598 38.487 0.050 0.000 1.173 31 N HN 0.419 nan 8.380 nan 0.000 0.487 32 I N 3.213 123.815 120.570 0.053 0.000 2.404 32 I HA 0.494 4.664 4.170 0.001 0.000 0.293 32 I C 0.499 176.637 176.117 0.035 0.000 0.992 32 I CA -0.768 60.552 61.300 0.033 0.000 1.149 32 I CB 1.282 39.329 38.000 0.078 0.000 1.315 32 I HN 0.464 nan 8.210 nan 0.000 0.446 33 I N 2.151 122.725 120.570 0.007 0.000 2.934 33 I HA 0.536 4.706 4.170 0.001 0.000 0.306 33 I C -0.487 175.609 176.117 -0.034 0.000 1.110 33 I CA -0.987 60.313 61.300 -0.000 0.000 1.019 33 I CB 2.096 40.090 38.000 -0.009 0.000 1.227 33 I HN 0.460 nan 8.210 nan 0.000 0.434 34 Q N 2.280 122.044 119.800 -0.060 0.000 2.373 34 Q HA 0.446 4.786 4.340 0.001 0.000 0.255 34 Q C -1.025 174.875 176.000 -0.168 0.000 0.980 34 Q CA -0.520 55.178 55.803 -0.174 0.000 0.882 34 Q CB 2.113 30.688 28.738 -0.272 0.000 1.249 34 Q HN 0.536 nan 8.270 nan 0.000 0.438 35 V N 3.347 123.132 119.914 -0.215 0.000 2.409 35 V HA 0.282 4.403 4.120 0.001 0.000 0.291 35 V C 0.424 176.392 176.094 -0.209 0.000 1.020 35 V CA -0.359 61.827 62.300 -0.190 0.000 0.848 35 V CB 1.324 33.021 31.823 -0.210 0.000 0.990 35 V HN 0.785 nan 8.190 nan 0.000 0.430 36 R N 2.848 123.251 120.500 -0.162 0.000 2.487 36 R HA 0.288 4.628 4.340 0.001 0.000 0.272 36 R C -0.088 176.149 176.300 -0.105 0.000 0.928 36 R CA 0.006 56.018 56.100 -0.147 0.000 1.077 36 R CB 0.663 30.880 30.300 -0.138 0.000 1.265 36 R HN 0.911 nan 8.270 nan 0.000 0.537 37 N N -2.407 116.234 118.700 -0.099 0.000 3.261 37 N HA -0.040 4.700 4.740 0.001 0.000 0.248 37 N C 0.550 175.977 175.510 -0.139 0.000 1.498 37 N CA -0.443 52.551 53.050 -0.094 0.000 0.884 37 N CB 0.614 39.068 38.487 -0.055 0.000 1.428 37 N HN -0.208 nan 8.380 nan 0.000 0.517 38 V N -2.905 116.881 119.914 -0.213 0.000 2.490 38 V HA -0.172 3.949 4.120 0.001 0.000 0.250 38 V C 1.659 177.633 176.094 -0.199 0.000 1.061 38 V CA 1.606 63.769 62.300 -0.229 0.000 1.064 38 V CB -1.161 30.509 31.823 -0.255 0.000 0.670 38 V HN 0.678 nan 8.190 nan 0.000 0.461 39 H N 1.021 120.082 119.070 -0.014 0.000 2.321 39 H HA -0.086 4.470 4.556 0.000 0.000 0.300 39 H C 2.247 177.565 175.328 -0.016 0.000 1.087 39 H CA 2.026 58.069 56.048 -0.009 0.000 1.319 39 H CB -0.544 29.215 29.762 -0.006 0.000 1.379 39 H HN 0.476 nan 8.280 nan 0.000 0.501 40 D N 0.751 121.190 120.400 0.065 0.000 2.097 40 D HA -0.119 4.521 4.640 0.001 0.000 0.195 40 D C 2.423 178.707 176.300 -0.026 0.000 0.989 40 D CA 0.453 54.457 54.000 0.006 0.000 0.827 40 D CB -0.555 40.219 40.800 -0.043 0.000 0.966 40 D HN 0.155 nan 8.370 nan 0.000 0.456 41 L N 0.946 122.126 121.223 -0.071 0.000 2.079 41 L HA -0.036 4.305 4.340 0.001 0.000 0.210 41 L C 2.163 179.045 176.870 0.021 0.000 1.081 41 L CA 1.931 56.706 54.840 -0.108 0.000 0.752 41 L CB -0.779 41.168 42.059 -0.186 0.000 0.896 41 L HN 0.067 nan 8.230 nan 0.000 0.433 42 G N -0.907 107.926 108.800 0.056 0.000 2.509 42 G HA2 -0.169 3.791 3.960 0.001 0.000 0.218 42 G HA3 -0.169 3.791 3.960 0.001 0.000 0.218 42 G C 1.463 176.423 174.900 0.100 0.000 1.124 42 G CA 0.777 45.938 45.100 0.103 0.000 0.776 42 G HN 0.455 nan 8.290 nan 0.000 0.547 43 L N 0.126 121.394 121.223 0.076 0.000 2.492 43 L HA 0.161 4.501 4.340 0.001 0.000 0.223 43 L C 0.675 177.591 176.870 0.077 0.000 1.132 43 L CA -0.458 54.421 54.840 0.066 0.000 0.850 43 L CB -0.101 41.984 42.059 0.044 0.000 0.966 43 L HN 0.088 nan 8.230 nan 0.000 0.454 44 C N 0.809 120.171 119.300 0.104 0.000 2.435 44 C HA 0.105 4.566 4.460 0.001 0.000 0.375 44 C C 1.579 176.684 174.990 0.190 0.000 1.281 44 C CA -0.899 58.197 59.018 0.131 0.000 1.963 44 C CB 0.830 28.637 27.740 0.113 0.000 2.490 44 C HN 0.383 nan 8.230 nan 0.000 0.557 45 D N 1.080 121.561 120.400 0.135 0.000 2.213 45 D HA 0.119 4.760 4.640 0.001 0.000 0.205 45 D C 0.955 177.278 176.300 0.038 0.000 0.961 45 D CA 0.950 55.023 54.000 0.122 0.000 0.853 45 D CB 0.337 41.209 40.800 0.120 0.000 0.967 45 D HN 0.797 nan 8.370 nan 0.000 0.496 46 G N -0.022 108.851 108.800 0.122 0.000 2.690 46 G HA2 0.525 4.486 3.960 0.001 0.000 0.291 46 G HA3 0.525 4.486 3.960 0.001 0.000 0.291 46 G C -2.060 173.033 174.900 0.321 0.000 1.403 46 G CA -0.467 44.765 45.100 0.219 0.000 0.864 46 G HN 0.048 nan 8.290 nan 0.000 0.480 47 L N 0.361 121.828 121.223 0.407 0.000 2.422 47 L HA 0.796 5.136 4.340 0.001 0.000 0.264 47 L C -1.036 175.855 176.870 0.036 0.000 0.984 47 L CA -0.761 54.117 54.840 0.062 0.000 0.819 47 L CB 2.427 44.288 42.059 -0.329 0.000 1.330 47 L HN 0.421 nan 8.230 nan 0.000 0.410 48 V N 5.678 125.523 119.914 -0.116 0.000 2.417 48 V HA 0.515 4.635 4.120 0.001 0.000 0.291 48 V C -0.134 175.760 176.094 -0.333 0.000 1.024 48 V CA -0.375 61.765 62.300 -0.267 0.000 0.861 48 V CB 1.572 33.240 31.823 -0.259 0.000 0.985 48 V HN 0.569 nan 8.190 nan 0.000 0.436 49 I N 8.161 128.514 120.570 -0.361 0.000 2.390 49 I HA 0.385 4.556 4.170 0.001 0.000 0.283 49 I C -2.188 173.698 176.117 -0.386 0.000 1.016 49 I CA -1.487 59.624 61.300 -0.315 0.000 1.151 49 I CB 2.221 40.093 38.000 -0.213 0.000 1.293 49 I HN 0.506 nan 8.210 nan 0.000 0.458 50 P HA 0.668 nan 4.420 nan 0.000 0.347 50 P C -0.227 176.914 177.300 -0.265 0.000 1.277 50 P CA -0.435 62.376 63.100 -0.483 0.000 0.796 50 P CB 1.480 32.668 31.700 -0.854 0.000 1.787 51 G N -2.704 105.987 108.800 -0.181 0.000 2.539 51 G HA2 0.219 4.180 3.960 0.001 0.000 0.686 51 G HA3 0.219 4.180 3.960 0.001 0.000 0.686 51 G C 0.415 175.301 174.900 -0.024 0.000 1.258 51 G CA -0.231 44.834 45.100 -0.059 0.000 0.846 51 G HN 0.617 nan 8.290 nan 0.000 0.647 52 G N -0.685 108.155 108.800 0.066 0.000 2.510 52 G HA2 0.412 4.372 3.960 0.001 0.000 0.212 52 G HA3 0.412 4.372 3.960 0.001 0.000 0.212 52 G C 0.317 175.261 174.900 0.075 0.000 1.151 52 G CA 0.883 46.053 45.100 0.117 0.000 0.817 52 G HN 0.645 nan 8.290 nan 0.000 0.534 53 E N 0.421 120.656 120.200 0.057 0.000 2.210 53 E HA 0.257 4.608 4.350 0.001 0.000 0.266 53 E C 0.680 177.314 176.600 0.056 0.000 0.883 53 E CA -0.212 56.227 56.400 0.066 0.000 0.761 53 E CB 1.915 31.660 29.700 0.075 0.000 1.156 53 E HN 0.192 nan 8.360 nan 0.000 0.412 54 S N 1.185 116.936 115.700 0.085 0.000 2.383 54 S HA -0.180 4.290 4.470 0.001 0.000 0.227 54 S C 1.809 176.461 174.600 0.086 0.000 1.026 54 S CA 1.741 59.981 58.200 0.067 0.000 0.981 54 S CB -0.536 62.761 63.200 0.162 0.000 0.818 54 S HN 0.604 nan 8.310 nan 0.000 0.472 55 T N 0.049 114.737 114.554 0.223 0.000 2.746 55 T HA -0.115 4.236 4.350 0.001 0.000 0.267 55 T C 1.903 176.696 174.700 0.155 0.000 1.039 55 T CA 1.868 64.141 62.100 0.289 0.000 1.142 55 T CB -1.502 67.530 68.868 0.272 0.000 0.866 55 T HN 0.421 nan 8.240 nan 0.000 0.444 56 T N 1.920 116.533 114.554 0.098 0.000 2.737 56 T HA -0.026 4.324 4.350 0.001 0.000 0.265 56 T C 2.193 176.901 174.700 0.014 0.000 1.038 56 T CA 1.226 63.366 62.100 0.066 0.000 1.144 56 T CB -0.664 68.238 68.868 0.057 0.000 0.866 56 T HN 0.246 nan 8.240 nan 0.000 0.434 57 V N 1.840 121.741 119.914 -0.022 0.000 2.287 57 V HA -0.211 3.909 4.120 0.001 0.000 0.248 57 V C 2.652 178.671 176.094 -0.126 0.000 1.053 57 V CA 1.917 64.180 62.300 -0.061 0.000 1.027 57 V CB -0.604 31.180 31.823 -0.066 0.000 0.646 57 V HN 0.270 nan 8.190 nan 0.000 0.447 58 R N 0.497 120.838 120.500 -0.265 0.000 2.081 58 R HA -0.130 4.210 4.340 0.001 0.000 0.235 58 R C 2.399 178.396 176.300 -0.504 0.000 1.131 58 R CA 1.696 57.471 56.100 -0.543 0.000 0.960 58 R CB -0.666 29.055 30.300 -0.965 0.000 0.856 58 R HN 0.409 nan 8.270 nan 0.000 0.436 59 R N -0.501 119.883 120.500 -0.194 0.000 2.096 59 R HA -0.116 4.225 4.340 0.001 0.000 0.235 59 R C 1.855 178.178 176.300 0.037 0.000 1.127 59 R CA 1.761 57.913 56.100 0.087 0.000 0.968 59 R CB -0.551 29.895 30.300 0.244 0.000 0.861 59 R HN 0.358 nan 8.270 nan 0.000 0.440 60 C N -0.396 118.902 119.300 -0.003 0.000 2.419 60 C HA -0.069 4.391 4.460 0.001 0.000 0.281 60 C C 2.381 177.380 174.990 0.015 0.000 1.336 60 C CA 0.260 59.282 59.018 0.007 0.000 1.770 60 C CB -0.850 26.881 27.740 -0.016 0.000 1.929 60 C HN 0.613 nan 8.230 nan 0.000 0.509 61 C N 0.637 119.932 119.300 -0.009 0.000 2.613 61 C HA 0.309 4.769 4.460 0.001 0.000 0.273 61 C C 2.425 177.458 174.990 0.071 0.000 1.304 61 C CA 0.441 59.486 59.018 0.045 0.000 1.702 61 C CB -1.810 26.001 27.740 0.118 0.000 1.792 61 C HN 0.697 nan 8.230 nan 0.000 0.588 62 A N -0.989 121.868 122.820 0.063 0.000 2.267 62 A HA 0.164 4.485 4.320 0.001 0.000 0.213 62 A C 0.590 178.263 177.584 0.148 0.000 1.192 62 A CA -0.131 51.967 52.037 0.102 0.000 0.851 62 A CB -0.407 18.712 19.000 0.199 0.000 0.881 62 A HN 0.544 nan 8.150 nan 0.000 0.494 63 Y N 1.594 121.918 120.300 0.040 0.000 2.811 63 Y HA 0.130 4.680 4.550 0.001 0.000 0.334 63 Y C 0.728 176.645 175.900 0.029 0.000 1.247 63 Y CA 1.102 59.221 58.100 0.031 0.000 1.526 63 Y CB -0.075 38.393 38.460 0.014 0.000 1.284 63 Y HN 0.607 nan 8.280 nan 0.000 0.586 64 E N 3.922 123.741 120.200 -0.635 0.000 2.271 64 E HA -0.382 3.968 4.350 0.001 0.000 0.223 64 E C -0.165 176.309 176.600 -0.210 0.000 1.223 64 E CA 0.800 56.858 56.400 -0.570 0.000 0.704 64 E CB -1.220 28.059 29.700 -0.700 0.000 1.194 64 E HN 0.795 nan 8.360 nan 0.000 0.375 65 N N 1.360 119.990 118.700 -0.116 0.000 2.714 65 N HA -0.216 4.524 4.740 0.001 0.000 0.253 65 N C -0.925 174.590 175.510 0.008 0.000 1.024 65 N CA 1.749 54.778 53.050 -0.034 0.000 0.726 65 N CB -0.858 37.605 38.487 -0.039 0.000 0.908 65 N HN 0.595 nan 8.380 nan 0.000 0.542 66 D N -2.506 117.916 120.400 0.036 0.000 2.907 66 D HA -0.158 4.483 4.640 0.001 0.000 0.226 66 D C 0.939 177.311 176.300 0.119 0.000 1.141 66 D CA 1.367 55.425 54.000 0.097 0.000 0.779 66 D CB -1.298 39.560 40.800 0.096 0.000 1.095 66 D HN 0.613 nan 8.370 nan 0.000 0.430 67 T N -0.444 114.140 114.554 0.050 0.000 2.684 67 T HA -0.178 4.172 4.350 0.001 0.000 0.267 67 T C 1.890 176.613 174.700 0.038 0.000 1.036 67 T CA 1.216 63.331 62.100 0.025 0.000 1.148 67 T CB 0.004 68.860 68.868 -0.021 0.000 0.863 67 T HN 0.221 nan 8.240 nan 0.000 0.436 68 L N 0.174 121.432 121.223 0.058 0.000 2.072 68 L HA 0.073 4.413 4.340 0.001 0.000 0.205 68 L C 2.090 178.990 176.870 0.050 0.000 1.079 68 L CA 1.520 56.373 54.840 0.022 0.000 0.752 68 L CB -0.973 41.091 42.059 0.009 0.000 0.906 68 L HN 0.315 nan 8.230 nan 0.000 0.436 69 Y N 0.664 120.980 120.300 0.027 0.000 2.114 69 Y HA -0.344 4.206 4.550 0.000 0.000 0.282 69 Y C 2.375 178.330 175.900 0.092 0.000 1.165 69 Y CA 2.336 60.498 58.100 0.104 0.000 1.148 69 Y CB -0.366 38.126 38.460 0.053 0.000 0.972 69 Y HN 0.361 nan 8.280 nan 0.000 0.504 70 N N 0.375 119.149 118.700 0.123 0.000 2.120 70 N HA -0.155 4.585 4.740 0.001 0.000 0.188 70 N C 1.984 177.475 175.510 -0.032 0.000 1.024 70 N CA 1.466 54.539 53.050 0.039 0.000 0.852 70 N CB -0.820 37.728 38.487 0.102 0.000 1.003 70 N HN 0.537 nan 8.380 nan 0.000 0.424 71 A N 1.097 123.897 122.820 -0.033 0.000 1.969 71 A HA -0.010 4.310 4.320 0.001 0.000 0.218 71 A C 2.364 179.931 177.584 -0.029 0.000 1.169 71 A CA 0.765 52.790 52.037 -0.021 0.000 0.635 71 A CB -0.596 18.371 19.000 -0.055 0.000 0.810 71 A HN 0.194 nan 8.150 nan 0.000 0.445 72 L N -0.724 120.391 121.223 -0.179 0.000 2.093 72 L HA -0.128 4.212 4.340 0.001 0.000 0.208 72 L C 2.489 179.212 176.870 -0.245 0.000 1.085 72 L CA 0.819 55.452 54.840 -0.345 0.000 0.755 72 L CB -0.455 41.219 42.059 -0.641 0.000 0.904 72 L HN 0.238 nan 8.230 nan 0.000 0.435 73 V N -0.607 119.176 119.914 -0.218 0.000 2.343 73 V HA -0.337 3.783 4.120 0.001 0.000 0.247 73 V C 2.516 178.682 176.094 0.119 0.000 1.051 73 V CA 1.964 64.247 62.300 -0.030 0.000 1.036 73 V CB -0.822 30.929 31.823 -0.119 0.000 0.654 73 V HN 0.559 nan 8.190 nan 0.000 0.451 74 H N -0.914 118.157 119.070 0.002 0.000 2.353 74 H HA -0.216 4.340 4.556 0.001 0.000 0.300 74 H C 2.275 177.629 175.328 0.042 0.000 1.090 74 H CA 2.216 58.284 56.048 0.033 0.000 1.327 74 H CB -0.146 29.626 29.762 0.017 0.000 1.383 74 H HN 0.428 nan 8.280 nan 0.000 0.508 75 F N 1.255 121.139 119.950 -0.109 0.000 2.095 75 F HA -0.180 4.348 4.527 0.000 0.000 0.298 75 F C 2.466 178.106 175.800 -0.267 0.000 1.104 75 F CA 1.603 59.486 58.000 -0.195 0.000 1.232 75 F CB -0.459 38.443 39.000 -0.163 0.000 0.987 75 F HN 0.081 nan 8.300 nan 0.000 0.475 76 I N -1.041 119.501 120.570 -0.047 0.000 2.286 76 I HA -0.261 3.909 4.170 0.001 0.000 0.245 76 I C 2.013 177.887 176.117 -0.405 0.000 1.104 76 I CA 1.249 62.384 61.300 -0.275 0.000 1.397 76 I CB -0.473 37.255 38.000 -0.453 0.000 1.072 76 I HN 0.216 nan 8.210 nan 0.000 0.417 77 H N -1.298 117.703 119.070 -0.115 0.000 2.788 77 H HA 0.244 4.800 4.556 0.001 0.000 0.262 77 H C 2.088 177.332 175.328 -0.140 0.000 0.968 77 H CA 0.727 56.716 56.048 -0.098 0.000 1.218 77 H CB 0.816 30.548 29.762 -0.050 0.000 1.443 77 H HN 0.126 nan 8.280 nan 0.000 0.478 78 V N 0.901 120.741 119.914 -0.124 0.000 2.490 78 V HA -0.057 4.063 4.120 0.001 0.000 0.238 78 V C 2.495 178.413 176.094 -0.292 0.000 1.056 78 V CA 0.627 62.797 62.300 -0.216 0.000 1.075 78 V CB -0.249 31.379 31.823 -0.325 0.000 0.746 78 V HN 0.137 nan 8.190 nan 0.000 0.479 79 L N -0.285 120.663 121.223 -0.458 0.000 2.201 79 L HA 0.003 4.343 4.340 0.001 0.000 0.212 79 L C 1.083 177.762 176.870 -0.318 0.000 1.105 79 L CA 0.787 55.410 54.840 -0.361 0.000 0.775 79 L CB -0.647 41.157 42.059 -0.424 0.000 0.913 79 L HN 0.357 nan 8.230 nan 0.000 0.440 80 K N 0.904 121.097 120.400 -0.344 0.000 3.077 80 K HA -0.180 4.141 4.320 0.001 0.000 0.264 80 K C -0.250 176.067 176.600 -0.472 0.000 1.008 80 K CA 0.753 56.850 56.287 -0.316 0.000 0.740 80 K CB -1.395 31.000 32.500 -0.174 0.000 1.273 80 K HN 0.435 nan 8.250 nan 0.000 0.477 81 K N 0.595 120.519 120.400 -0.794 0.000 2.202 81 K HA 0.191 4.511 4.320 0.001 0.000 0.264 81 K C -2.388 173.794 176.600 -0.695 0.000 1.010 81 K CA -1.841 53.760 56.287 -1.144 0.000 0.940 81 K CB 0.399 31.932 32.500 -1.612 0.000 0.983 81 K HN -0.147 nan 8.250 nan 0.000 0.475 82 P HA 0.000 nan 4.420 nan 0.000 0.262 82 P C -0.792 176.680 177.300 0.287 0.000 1.182 82 P CA 0.492 63.518 63.100 -0.123 0.000 0.761 82 P CB 0.347 31.887 31.700 -0.267 0.000 0.795 83 I N 3.318 124.104 120.570 0.360 0.000 2.686 83 I HA 0.586 4.756 4.170 0.001 0.000 0.295 83 I C -1.691 174.561 176.117 0.225 0.000 1.114 83 I CA -0.937 60.558 61.300 0.325 0.000 1.038 83 I CB 1.553 39.644 38.000 0.153 0.000 1.238 83 I HN 0.287 nan 8.210 nan 0.000 0.420 84 W N 7.423 128.522 121.300 -0.336 0.000 2.362 84 W HA 0.711 5.370 4.660 -0.001 0.000 0.316 84 W C -0.663 175.671 176.519 -0.308 0.000 1.024 84 W CA -1.715 55.343 57.345 -0.479 0.000 1.270 84 W CB 1.403 30.208 29.460 -1.092 0.000 1.273 84 W HN 0.568 nan 8.180 nan 0.000 0.424 85 G N 3.044 111.893 108.800 0.082 0.000 2.319 85 G HA2 0.451 4.411 3.960 0.001 0.000 0.308 85 G HA3 0.451 4.411 3.960 0.001 0.000 0.308 85 G C -0.960 173.818 174.900 -0.203 0.000 1.117 85 G CA -0.241 44.793 45.100 -0.110 0.000 0.903 85 G HN 0.310 nan 8.290 nan 0.000 0.436 86 T N 1.279 115.562 114.554 -0.452 0.000 2.824 86 T HA 0.444 4.794 4.350 0.001 0.000 0.282 86 T C 1.048 175.503 174.700 -0.408 0.000 0.993 86 T CA 0.426 62.224 62.100 -0.503 0.000 0.967 86 T CB 0.173 68.564 68.868 -0.795 0.000 0.960 86 T HN 0.985 nan 8.240 nan 0.000 0.441 87 C N 2.974 122.064 119.300 -0.350 0.000 2.297 87 C HA -0.333 4.128 4.460 0.001 0.000 0.129 87 C C 2.712 177.611 174.990 -0.151 0.000 0.960 87 C CA 1.194 60.055 59.018 -0.262 0.000 0.971 87 C CB -1.934 25.543 27.740 -0.439 0.000 3.216 87 C HN 1.112 nan 8.230 nan 0.000 1.035 88 A N 1.136 123.878 122.820 -0.130 0.000 1.917 88 A HA 0.060 4.380 4.320 0.001 0.000 0.219 88 A C 2.256 179.797 177.584 -0.072 0.000 1.182 88 A CA 3.711 55.710 52.037 -0.065 0.000 0.633 88 A CB -1.369 17.599 19.000 -0.054 0.000 0.819 88 A HN 1.879 nan 8.150 nan 0.000 0.448 89 G N -1.574 107.155 108.800 -0.119 0.000 2.422 89 G HA2 -0.233 3.727 3.960 0.001 0.000 0.218 89 G HA3 -0.233 3.727 3.960 0.001 0.000 0.218 89 G C 1.691 176.575 174.900 -0.026 0.000 1.140 89 G CA 1.142 46.200 45.100 -0.070 0.000 0.775 89 G HN 0.596 nan 8.290 nan 0.000 0.545 90 C N 0.314 119.575 119.300 -0.065 0.000 2.429 90 C HA 0.063 4.524 4.460 0.001 0.000 0.277 90 C C 2.884 177.882 174.990 0.013 0.000 1.262 90 C CA 0.698 59.703 59.018 -0.021 0.000 1.733 90 C CB -1.003 26.703 27.740 -0.056 0.000 2.010 90 C HN 0.478 nan 8.230 nan 0.000 0.483 91 I N 0.650 121.226 120.570 0.011 0.000 2.163 91 I HA -0.225 3.945 4.170 0.001 0.000 0.243 91 I C 2.321 178.466 176.117 0.047 0.000 1.085 91 I CA 1.679 63.008 61.300 0.048 0.000 1.347 91 I CB -0.391 37.653 38.000 0.074 0.000 1.044 91 I HN 0.332 nan 8.210 nan 0.000 0.408 92 L N -0.059 121.160 121.223 -0.007 0.000 2.291 92 L HA -0.106 4.234 4.340 0.001 0.000 0.214 92 L C 2.192 179.091 176.870 0.048 0.000 1.120 92 L CA 0.664 55.430 54.840 -0.123 0.000 0.799 92 L CB -0.242 41.613 42.059 -0.340 0.000 0.925 92 L HN 0.285 nan 8.230 nan 0.000 0.446 93 L N -1.249 120.055 121.223 0.136 0.000 2.492 93 L HA 0.026 4.366 4.340 0.001 0.000 0.223 93 L C 0.995 177.937 176.870 0.120 0.000 1.132 93 L CA -0.082 54.855 54.840 0.162 0.000 0.850 93 L CB -0.139 41.989 42.059 0.116 0.000 0.966 93 L HN 0.072 nan 8.230 nan 0.000 0.454 94 S N 0.138 115.892 115.700 0.090 0.000 2.549 94 S HA 0.017 4.488 4.470 0.001 0.000 0.279 94 S C 1.168 175.818 174.600 0.084 0.000 1.321 94 S CA -0.264 57.981 58.200 0.075 0.000 1.054 94 S CB 1.714 64.950 63.200 0.059 0.000 0.899 94 S HN 0.182 nan 8.310 nan 0.000 0.497 95 K N 2.513 122.956 120.400 0.073 0.000 2.009 95 K HA -0.097 4.224 4.320 0.001 0.000 0.210 95 K C -0.194 176.438 176.600 0.054 0.000 1.049 95 K CA 1.216 57.542 56.287 0.066 0.000 0.929 95 K CB 0.057 32.588 32.500 0.052 0.000 0.714 95 K HN 0.479 nan 8.250 nan 0.000 0.440 96 N N 0.227 118.952 118.700 0.042 0.000 2.314 96 N HA 0.228 4.968 4.740 0.001 0.000 0.294 96 N C -1.640 173.888 175.510 0.030 0.000 1.029 96 N CA -0.461 52.606 53.050 0.028 0.000 0.845 96 N CB 2.389 40.886 38.487 0.018 0.000 1.321 96 N HN -0.179 nan 8.380 nan 0.000 0.481 97 V N 1.824 121.750 119.914 0.021 0.000 2.448 97 V HA 0.452 4.572 4.120 0.001 0.000 0.295 97 V C 0.218 176.308 176.094 -0.006 0.000 1.025 97 V CA -0.593 61.719 62.300 0.019 0.000 0.859 97 V CB 1.513 33.356 31.823 0.034 0.000 0.988 97 V HN 0.795 nan 8.190 nan 0.000 0.431 98 E N 3.494 123.703 120.200 0.015 0.000 2.442 98 E HA 0.591 4.941 4.350 0.001 0.000 0.261 98 E C 0.335 176.957 176.600 0.036 0.000 0.935 98 E CA -0.322 56.086 56.400 0.014 0.000 0.856 98 E CB 1.367 31.081 29.700 0.024 0.000 1.571 98 E HN 0.346 nan 8.360 nan 0.000 0.431 99 N N -1.671 117.052 118.700 0.038 0.000 2.849 99 N HA -0.133 4.607 4.740 0.001 0.000 0.200 99 N C -1.105 174.418 175.510 0.022 0.000 1.129 99 N CA 1.804 54.881 53.050 0.045 0.000 1.320 99 N CB -0.584 37.956 38.487 0.087 0.000 0.945 99 N HN 0.510 nan 8.380 nan 0.000 0.554 100 I N 1.212 121.788 120.570 0.010 0.000 2.569 100 I HA 0.272 4.443 4.170 0.001 0.000 0.290 100 I C -0.438 175.660 176.117 -0.031 0.000 1.088 100 I CA -0.515 60.785 61.300 -0.001 0.000 1.047 100 I CB 1.891 39.894 38.000 0.004 0.000 1.237 100 I HN 0.055 nan 8.210 nan 0.000 0.421 101 K N 6.368 126.758 120.400 -0.016 0.000 2.257 101 K HA 0.451 4.772 4.320 0.001 0.000 0.270 101 K C -0.666 175.909 176.600 -0.041 0.000 1.098 101 K CA -0.524 55.727 56.287 -0.060 0.000 0.943 101 K CB 1.524 34.038 32.500 0.024 0.000 1.316 101 K HN 0.389 nan 8.250 nan 0.000 0.447 102 L N 3.335 124.443 121.223 -0.193 0.000 2.309 102 L HA 0.405 4.746 4.340 0.001 0.000 0.282 102 L C -1.314 175.353 176.870 -0.338 0.000 1.036 102 L CA -0.654 54.091 54.840 -0.159 0.000 0.806 102 L CB 0.611 42.524 42.059 -0.243 0.000 1.220 102 L HN 0.392 nan 8.230 nan 0.000 0.429 103 Y N 2.385 122.596 120.300 -0.149 0.000 2.409 103 Y HA 0.629 5.179 4.550 0.001 0.000 0.343 103 Y C 0.060 175.880 175.900 -0.133 0.000 0.973 103 Y CA -0.696 57.325 58.100 -0.131 0.000 1.064 103 Y CB 2.219 40.626 38.460 -0.090 0.000 1.207 103 Y HN 0.587 nan 8.280 nan 0.000 0.452 104 S N -0.055 115.647 115.700 0.004 0.000 2.632 104 S HA 0.401 4.871 4.470 0.001 0.000 0.289 104 S C -0.300 174.207 174.600 -0.155 0.000 1.115 104 S CA -1.188 56.981 58.200 -0.052 0.000 0.889 104 S CB 1.587 64.848 63.200 0.102 0.000 1.116 104 S HN 0.646 nan 8.310 nan 0.000 0.486 105 N N -0.467 117.975 118.700 -0.429 0.000 2.515 105 N HA 0.229 4.970 4.740 0.001 0.000 0.191 105 N C -0.225 174.946 175.510 -0.565 0.000 1.182 105 N CA 0.398 53.161 53.050 -0.478 0.000 0.879 105 N CB -0.376 37.824 38.487 -0.479 0.000 0.984 105 N HN 0.572 nan 8.380 nan 0.000 0.453 106 F N -0.676 119.291 119.950 0.028 0.000 2.731 106 F HA 0.384 4.911 4.527 0.001 0.000 0.298 106 F C 1.970 177.761 175.800 -0.014 0.000 1.106 106 F CA -0.004 57.982 58.000 -0.023 0.000 1.329 106 F CB -0.496 38.480 39.000 -0.042 0.000 1.100 106 F HN -0.047 nan 8.300 nan 0.000 0.592 107 G N 2.444 111.307 108.800 0.105 0.000 2.611 107 G HA2 -0.443 3.517 3.960 0.001 0.000 0.301 107 G HA3 -0.443 3.517 3.960 0.001 0.000 0.301 107 G C 1.000 175.953 174.900 0.089 0.000 1.233 107 G CA 0.637 45.779 45.100 0.069 0.000 0.993 107 G HN 0.574 nan 8.290 nan 0.000 0.553 108 N N 0.557 119.295 118.700 0.064 0.000 2.449 108 N HA 0.091 4.831 4.740 0.001 0.000 0.191 108 N C 1.245 176.807 175.510 0.086 0.000 1.161 108 N CA 0.700 53.791 53.050 0.067 0.000 0.863 108 N CB 0.021 38.537 38.487 0.048 0.000 0.980 108 N HN 0.563 nan 8.380 nan 0.000 0.458 109 K N -0.139 120.296 120.400 0.058 0.000 2.437 109 K HA 0.066 4.387 4.320 0.001 0.000 0.205 109 K C 0.324 176.818 176.600 -0.177 0.000 1.026 109 K CA -0.329 55.919 56.287 -0.065 0.000 1.153 109 K CB 0.004 32.353 32.500 -0.253 0.000 0.863 109 K HN 0.099 nan 8.250 nan 0.000 0.502 110 F N 1.367 121.257 119.950 -0.099 0.000 2.102 110 F HA -0.046 4.481 4.527 0.000 0.000 0.298 110 F C 1.060 176.729 175.800 -0.219 0.000 1.105 110 F CA 0.943 58.863 58.000 -0.134 0.000 1.239 110 F CB 0.144 39.129 39.000 -0.024 0.000 0.991 110 F HN -0.205 nan 8.300 nan 0.000 0.474 111 S N -0.582 115.116 115.700 -0.004 0.000 2.586 111 S HA 0.220 4.691 4.470 0.001 0.000 0.274 111 S C 0.608 175.212 174.600 0.006 0.000 1.281 111 S CA -0.680 57.469 58.200 -0.084 0.000 1.035 111 S CB 0.600 63.867 63.200 0.113 0.000 0.962 111 S HN 0.186 nan 8.310 nan 0.000 0.512 112 F N 2.402 122.414 119.950 0.102 0.000 2.387 112 F HA 0.300 4.827 4.527 0.000 0.000 0.294 112 F C 1.791 177.709 175.800 0.196 0.000 1.093 112 F CA 0.675 58.712 58.000 0.061 0.000 1.420 112 F CB -0.942 38.031 39.000 -0.046 0.000 1.086 112 F HN 0.845 nan 8.300 nan 0.000 0.531 113 G N -0.525 108.473 108.800 0.331 0.000 2.829 113 G HA2 0.276 4.237 3.960 0.001 0.000 0.628 113 G HA3 0.276 4.237 3.960 0.001 0.000 0.628 113 G C 0.700 175.788 174.900 0.314 0.000 1.412 113 G CA -0.257 45.034 45.100 0.318 0.000 0.864 113 G HN 1.170 nan 8.290 nan 0.000 0.544 114 G N -2.112 106.851 108.800 0.273 0.000 2.705 114 G HA2 0.080 4.040 3.960 0.001 0.000 0.193 114 G HA3 0.080 4.040 3.960 0.001 0.000 0.193 114 G C 0.185 175.140 174.900 0.092 0.000 1.015 114 G CA 0.347 45.521 45.100 0.123 0.000 0.743 114 G HN 1.461 nan 8.290 nan 0.000 0.476 115 L N 2.248 123.528 121.223 0.095 0.000 2.325 115 L HA 0.477 4.818 4.340 0.001 0.000 0.281 115 L C -1.117 175.790 176.870 0.063 0.000 1.004 115 L CA -0.926 53.956 54.840 0.069 0.000 0.823 115 L CB 1.879 43.973 42.059 0.059 0.000 1.236 115 L HN -0.050 nan 8.230 nan 0.000 0.415 116 D N 5.796 126.227 120.400 0.052 0.000 2.619 116 D HA 0.319 4.960 4.640 0.001 0.000 0.224 116 D C -0.130 176.186 176.300 0.026 0.000 1.133 116 D CA 0.345 54.370 54.000 0.041 0.000 1.017 116 D CB 0.130 40.953 40.800 0.039 0.000 1.077 116 D HN 0.366 nan 8.370 nan 0.000 0.503 117 I N -3.118 117.466 120.570 0.024 0.000 2.969 117 I HA 0.529 4.700 4.170 0.001 0.000 0.307 117 I C -0.581 175.541 176.117 0.009 0.000 1.149 117 I CA -0.844 60.461 61.300 0.007 0.000 1.008 117 I CB 2.514 40.512 38.000 -0.004 0.000 1.232 117 I HN -0.315 nan 8.210 nan 0.000 0.435 118 T N 5.057 119.608 114.554 -0.004 0.000 2.771 118 T HA 0.612 4.963 4.350 0.001 0.000 0.281 118 T C -0.493 174.202 174.700 -0.008 0.000 0.982 118 T CA -0.197 61.905 62.100 0.003 0.000 0.978 118 T CB 1.070 69.943 68.868 0.008 0.000 0.930 118 T HN 0.501 nan 8.240 nan 0.000 0.447 119 I N 2.063 122.639 120.570 0.011 0.000 2.646 119 I HA 0.579 4.749 4.170 0.001 0.000 0.299 119 I C -0.896 175.251 176.117 0.050 0.000 1.036 119 I CA -0.678 60.628 61.300 0.011 0.000 1.074 119 I CB 1.233 39.243 38.000 0.016 0.000 1.258 119 I HN 0.640 nan 8.210 nan 0.000 0.430 120 C N 5.280 124.629 119.300 0.083 0.000 2.411 120 C HA 0.500 4.961 4.460 0.001 0.000 0.330 120 C C 0.886 175.956 174.990 0.133 0.000 1.224 120 C CA -0.613 58.479 59.018 0.123 0.000 1.770 120 C CB 1.271 29.131 27.740 0.202 0.000 2.297 120 C HN 0.869 nan 8.230 nan 0.000 0.507 121 R N 0.936 121.507 120.500 0.118 0.000 2.279 121 R HA 0.146 4.486 4.340 0.001 0.000 0.195 121 R C -0.122 176.257 176.300 0.131 0.000 0.905 121 R CA 0.479 56.649 56.100 0.116 0.000 1.044 121 R CB -0.247 30.102 30.300 0.082 0.000 1.056 121 R HN 0.666 nan 8.270 nan 0.000 0.535 122 N N 0.068 118.842 118.700 0.124 0.000 2.696 122 N HA 0.158 4.898 4.740 0.001 0.000 0.308 122 N C -0.718 174.849 175.510 0.095 0.000 1.915 122 N CA -0.228 52.889 53.050 0.112 0.000 0.906 122 N CB 0.407 38.934 38.487 0.067 0.000 1.284 122 N HN -0.002 nan 8.380 nan 0.000 0.488 123 F N 0.501 120.413 119.950 -0.063 0.000 2.179 123 F HA 0.247 4.774 4.527 0.000 0.000 0.292 123 F C 0.027 175.603 175.800 -0.373 0.000 1.089 123 F CA 0.606 58.437 58.000 -0.282 0.000 1.295 123 F CB 0.190 38.904 39.000 -0.476 0.000 1.041 123 F HN 0.023 nan 8.300 nan 0.000 0.487 124 Y N 1.036 121.346 120.300 0.018 0.000 2.346 124 Y HA 0.401 4.952 4.550 0.001 0.000 0.330 124 Y C 1.119 177.005 175.900 -0.022 0.000 1.178 124 Y CA -0.435 57.601 58.100 -0.107 0.000 1.331 124 Y CB 0.104 38.619 38.460 0.091 0.000 1.253 124 Y HN 0.084 nan 8.280 nan 0.000 0.529 125 G N 0.377 109.285 108.800 0.181 0.000 2.636 125 G HA2 0.202 4.162 3.960 0.001 0.000 0.246 125 G HA3 0.202 4.162 3.960 0.001 0.000 0.246 125 G C 0.789 175.786 174.900 0.162 0.000 1.216 125 G CA -0.101 45.080 45.100 0.135 0.000 0.854 125 G HN 0.771 nan 8.290 nan 0.000 0.572 126 S N -0.765 114.998 115.700 0.106 0.000 2.474 126 S HA -0.125 4.346 4.470 0.001 0.000 0.235 126 S C 1.659 176.320 174.600 0.102 0.000 0.997 126 S CA 1.212 59.469 58.200 0.095 0.000 0.949 126 S CB -0.077 63.161 63.200 0.062 0.000 0.766 126 S HN 0.678 nan 8.310 nan 0.000 0.517 127 Q N 0.456 120.324 119.800 0.112 0.000 2.356 127 Q HA 0.286 4.626 4.340 0.001 0.000 0.205 127 Q C 0.437 176.535 176.000 0.163 0.000 0.901 127 Q CA 0.108 55.977 55.803 0.111 0.000 0.938 127 Q CB 0.151 28.938 28.738 0.081 0.000 1.081 127 Q HN 0.522 nan 8.270 nan 0.000 0.517 128 N N 0.805 119.645 118.700 0.233 0.000 2.305 128 N HA -0.013 4.728 4.740 0.001 0.000 0.248 128 N C -0.383 175.377 175.510 0.415 0.000 1.290 128 N CA 0.305 53.561 53.050 0.343 0.000 0.873 128 N CB 0.908 39.652 38.487 0.429 0.000 1.261 128 N HN 0.253 nan 8.380 nan 0.000 0.504 129 D N -0.803 119.772 120.400 0.292 0.000 2.349 129 D HA 0.088 4.728 4.640 0.001 0.000 0.214 129 D C -0.264 176.081 176.300 0.074 0.000 1.063 129 D CA 0.088 54.216 54.000 0.214 0.000 0.847 129 D CB 0.200 41.116 40.800 0.194 0.000 0.933 129 D HN -0.260 nan 8.370 nan 0.000 0.513 130 S N 0.283 116.066 115.700 0.139 0.000 2.774 130 S HA 0.591 5.061 4.470 0.001 0.000 0.297 130 S C -0.970 173.682 174.600 0.088 0.000 1.143 130 S CA -0.927 57.260 58.200 -0.022 0.000 1.090 130 S CB 0.453 63.640 63.200 -0.021 0.000 1.019 130 S HN 0.329 nan 8.310 nan 0.000 0.482 131 F N 0.180 120.093 119.950 -0.061 0.000 2.686 131 F HA 0.749 5.276 4.527 -0.000 0.000 0.311 131 F C -1.470 174.271 175.800 -0.098 0.000 1.128 131 F CA -1.482 56.488 58.000 -0.049 0.000 0.946 131 F CB 0.689 39.694 39.000 0.009 0.000 1.336 131 F HN 0.276 nan 8.300 nan 0.000 0.457 132 I N 2.323 122.945 120.570 0.087 0.000 2.437 132 I HA 0.625 4.796 4.170 0.001 0.000 0.298 132 I C -0.325 175.848 176.117 0.094 0.000 0.984 132 I CA -0.732 60.563 61.300 -0.008 0.000 1.214 132 I CB 1.578 39.569 38.000 -0.014 0.000 1.365 132 I HN 1.002 nan 8.210 nan 0.000 0.469 133 C N 1.365 120.639 119.300 -0.043 0.000 3.171 133 C HA 0.717 5.177 4.460 0.001 0.000 0.308 133 C C -0.270 174.680 174.990 -0.066 0.000 1.334 133 C CA -0.806 58.198 59.018 -0.025 0.000 1.473 133 C CB 1.247 28.910 27.740 -0.128 0.000 1.866 133 C HN 0.672 nan 8.230 nan 0.000 0.465 134 S N 1.236 116.942 115.700 0.009 0.000 2.457 134 S HA 0.587 5.057 4.470 0.001 0.000 0.289 134 S C -0.323 174.305 174.600 0.046 0.000 1.163 134 S CA -0.374 57.832 58.200 0.010 0.000 1.078 134 S CB 0.452 63.670 63.200 0.030 0.000 0.987 134 S HN 0.611 nan 8.310 nan 0.000 0.482 135 L N 3.690 124.914 121.223 0.001 0.000 2.326 135 L HA 0.354 4.694 4.340 0.001 0.000 0.278 135 L C 0.867 177.753 176.870 0.026 0.000 1.092 135 L CA -0.370 54.488 54.840 0.030 0.000 0.810 135 L CB 0.552 42.593 42.059 -0.030 0.000 1.153 135 L HN 0.641 nan 8.230 nan 0.000 0.439 136 N N 4.468 123.200 118.700 0.053 0.000 2.437 136 N HA 0.179 4.919 4.740 0.001 0.000 0.243 136 N C -0.729 174.771 175.510 -0.017 0.000 1.041 136 N CA -0.749 52.315 53.050 0.023 0.000 0.940 136 N CB 0.712 39.224 38.487 0.043 0.000 1.133 136 N HN 0.393 nan 8.380 nan 0.000 0.506 137 I N 5.013 125.547 120.570 -0.060 0.000 2.416 137 I HA 0.079 4.249 4.170 0.001 0.000 0.288 137 I C 1.393 177.476 176.117 -0.056 0.000 1.051 137 I CA -0.093 61.126 61.300 -0.135 0.000 1.375 137 I CB 1.221 39.098 38.000 -0.206 0.000 1.407 137 I HN 0.620 nan 8.210 nan 0.000 0.516 138 I N 3.181 123.721 120.570 -0.051 0.000 3.462 138 I HA -0.035 4.135 4.170 0.001 0.000 0.290 138 I C 1.470 177.604 176.117 0.027 0.000 1.236 138 I CA 0.397 61.696 61.300 -0.003 0.000 1.418 138 I CB 0.160 38.161 38.000 0.002 0.000 1.102 138 I HN 0.568 nan 8.210 nan 0.000 0.441 139 S N 1.506 117.225 115.700 0.031 0.000 2.572 139 S HA -0.037 4.433 4.470 0.001 0.000 0.279 139 S C 0.879 175.577 174.600 0.163 0.000 1.341 139 S CA -0.313 57.962 58.200 0.126 0.000 1.043 139 S CB 0.498 63.834 63.200 0.227 0.000 0.887 139 S HN 0.431 nan 8.310 nan 0.000 0.516 140 D N 2.243 122.734 120.400 0.152 0.000 2.340 140 D HA 0.067 4.707 4.640 0.001 0.000 0.217 140 D C 0.556 176.932 176.300 0.126 0.000 1.081 140 D CA -0.110 53.964 54.000 0.124 0.000 0.842 140 D CB -0.366 40.484 40.800 0.083 0.000 0.934 140 D HN 0.282 nan 8.370 nan 0.000 0.511 141 S N 0.376 116.183 115.700 0.178 0.000 2.552 141 S HA 0.059 4.529 4.470 0.001 0.000 0.289 141 S C 1.499 176.096 174.600 -0.004 0.000 1.304 141 S CA 0.138 58.390 58.200 0.087 0.000 1.063 141 S CB 0.574 63.851 63.200 0.128 0.000 0.848 141 S HN 0.316 nan 8.310 nan 0.000 0.499 142 S N 4.121 119.799 115.700 -0.037 0.000 2.595 142 S HA -0.010 4.460 4.470 0.001 0.000 0.235 142 S C 1.707 176.233 174.600 -0.125 0.000 0.974 142 S CA 0.494 58.663 58.200 -0.051 0.000 0.942 142 S CB -0.457 62.722 63.200 -0.035 0.000 0.766 142 S HN 0.890 nan 8.310 nan 0.000 0.536 143 A N 0.412 123.065 122.820 -0.278 0.000 2.067 143 A HA 0.331 4.651 4.320 0.001 0.000 0.219 143 A C 0.390 177.706 177.584 -0.446 0.000 1.158 143 A CA 0.396 52.185 52.037 -0.413 0.000 0.661 143 A CB -0.422 18.246 19.000 -0.553 0.000 0.801 143 A HN 0.504 nan 8.150 nan 0.000 0.452 144 F N -0.353 119.558 119.950 -0.066 0.000 2.483 144 F HA 0.595 5.122 4.527 -0.001 0.000 0.329 144 F C 0.500 176.257 175.800 -0.073 0.000 1.064 144 F CA -1.140 56.788 58.000 -0.120 0.000 0.986 144 F CB 1.602 40.506 39.000 -0.160 0.000 1.218 144 F HN 0.107 nan 8.300 nan 0.000 0.484 145 K N -0.455 120.031 120.400 0.143 0.000 2.399 145 K HA 0.508 4.828 4.320 0.001 0.000 0.260 145 K C -1.247 175.372 176.600 0.030 0.000 1.049 145 K CA -1.456 54.868 56.287 0.061 0.000 0.890 145 K CB 1.527 34.039 32.500 0.020 0.000 1.430 145 K HN 0.413 nan 8.250 nan 0.000 0.459 146 K N 0.682 121.090 120.400 0.013 0.000 2.485 146 K HA -0.088 4.232 4.320 0.001 0.000 0.277 146 K C -0.780 175.807 176.600 -0.021 0.000 0.990 146 K CA 0.926 57.212 56.287 -0.001 0.000 0.994 146 K CB 0.020 32.522 32.500 0.003 0.000 0.906 146 K HN 0.701 nan 8.250 nan 0.000 0.488 147 D N 0.944 121.329 120.400 -0.025 0.000 3.099 147 D HA -0.182 4.459 4.640 0.001 0.000 0.213 147 D C -0.491 175.768 176.300 -0.068 0.000 1.121 147 D CA 0.753 54.733 54.000 -0.033 0.000 0.951 147 D CB -1.428 39.357 40.800 -0.024 0.000 1.102 147 D HN 0.420 nan 8.370 nan 0.000 0.423 148 L N 0.887 122.049 121.223 -0.101 0.000 2.426 148 L HA 0.282 4.622 4.340 0.001 0.000 0.271 148 L C 1.393 178.216 176.870 -0.079 0.000 1.169 148 L CA 0.534 55.257 54.840 -0.194 0.000 0.836 148 L CB 0.646 42.602 42.059 -0.173 0.000 1.112 148 L HN 0.080 nan 8.230 nan 0.000 0.465 149 T N -0.019 114.536 114.554 0.001 0.000 2.940 149 T HA 0.839 5.190 4.350 0.001 0.000 0.288 149 T C -0.479 174.220 174.700 -0.002 0.000 1.033 149 T CA -0.863 61.245 62.100 0.013 0.000 1.033 149 T CB 2.205 71.096 68.868 0.038 0.000 1.079 149 T HN 0.690 nan 8.240 nan 0.000 0.496 150 A N 0.640 123.315 122.820 -0.242 0.000 2.449 150 A HA 0.862 5.183 4.320 0.001 0.000 0.302 150 A C -0.383 177.000 177.584 -0.335 0.000 1.048 150 A CA -0.978 50.763 52.037 -0.495 0.000 0.708 150 A CB 1.317 19.668 19.000 -1.081 0.000 1.274 150 A HN 1.444 nan 8.150 nan 0.000 0.410 151 A N 0.938 123.624 122.820 -0.223 0.000 2.253 151 A HA 0.541 4.861 4.320 0.001 0.000 0.316 151 A C -0.364 177.091 177.584 -0.215 0.000 1.327 151 A CA -0.276 51.643 52.037 -0.197 0.000 0.917 151 A CB -0.392 18.540 19.000 -0.115 0.000 1.162 151 A HN 0.929 nan 8.150 nan 0.000 0.535 152 C N 3.855 122.850 119.300 -0.509 0.000 2.239 152 C HA 0.542 5.002 4.460 0.001 0.000 0.325 152 C C 0.168 174.828 174.990 -0.549 0.000 1.231 152 C CA -0.333 58.317 59.018 -0.614 0.000 1.652 152 C CB -1.353 25.640 27.740 -1.245 0.000 2.284 152 C HN 0.683 nan 8.230 nan 0.000 0.499 153 I N 4.042 124.482 120.570 -0.216 0.000 2.437 153 I HA 0.351 4.522 4.170 0.001 0.000 0.279 153 I C 0.400 176.499 176.117 -0.031 0.000 1.028 153 I CA -0.403 60.800 61.300 -0.163 0.000 1.142 153 I CB 0.656 38.517 38.000 -0.231 0.000 1.266 153 I HN 0.705 nan 8.210 nan 0.000 0.461 154 R N 2.936 123.424 120.500 -0.021 0.000 3.322 154 R HA -0.194 4.146 4.340 0.001 0.000 0.253 154 R C 0.201 176.591 176.300 0.151 0.000 0.987 154 R CA 0.405 56.565 56.100 0.100 0.000 0.666 154 R CB -1.299 29.059 30.300 0.097 0.000 1.072 154 R HN 0.711 nan 8.270 nan 0.000 0.447 155 A N 1.662 124.553 122.820 0.118 0.000 2.462 155 A HA 0.403 4.724 4.320 0.001 0.000 0.243 155 A C -1.399 176.387 177.584 0.338 0.000 1.076 155 A CA -0.991 51.150 52.037 0.174 0.000 0.773 155 A CB 0.166 19.232 19.000 0.110 0.000 1.010 155 A HN 0.113 nan 8.150 nan 0.000 0.493 156 P HA 0.131 nan 4.420 nan 0.000 0.272 156 P C -1.186 176.241 177.300 0.211 0.000 1.240 156 P CA 0.243 63.459 63.100 0.193 0.000 0.791 156 P CB 0.378 32.136 31.700 0.097 0.000 0.978 157 Y N 0.790 121.033 120.300 -0.095 0.000 2.331 157 Y HA 0.471 5.021 4.550 0.000 0.000 0.334 157 Y C -0.348 175.409 175.900 -0.238 0.000 0.960 157 Y CA -0.909 56.991 58.100 -0.333 0.000 1.130 157 Y CB 0.857 38.676 38.460 -1.069 0.000 1.164 157 Y HN 0.144 nan 8.280 nan 0.000 0.458 158 I N 7.862 128.073 120.570 -0.598 0.000 2.322 158 I HA 0.281 4.452 4.170 0.001 0.000 0.292 158 I C 1.140 176.906 176.117 -0.585 0.000 1.060 158 I CA 0.075 61.130 61.300 -0.409 0.000 1.309 158 I CB 1.076 38.919 38.000 -0.263 0.000 1.415 158 I HN 0.736 nan 8.210 nan 0.000 0.492 159 R N 5.422 125.751 120.500 -0.285 0.000 2.156 159 R HA 0.074 4.414 4.340 0.001 0.000 0.207 159 R C -0.115 176.142 176.300 -0.071 0.000 1.040 159 R CA 0.653 56.679 56.100 -0.124 0.000 1.013 159 R CB 0.542 30.888 30.300 0.077 0.000 0.931 159 R HN 0.789 nan 8.270 nan 0.000 0.465 160 E N 0.267 120.428 120.200 -0.064 0.000 2.343 160 E HA 0.281 4.632 4.350 0.001 0.000 0.278 160 E C -1.123 175.453 176.600 -0.040 0.000 0.910 160 E CA -0.886 55.492 56.400 -0.036 0.000 0.757 160 E CB 1.584 31.280 29.700 -0.006 0.000 1.218 160 E HN -0.121 nan 8.360 nan 0.000 0.435 161 I N 3.684 124.235 120.570 -0.032 0.000 2.315 161 I HA 0.158 4.329 4.170 0.001 0.000 0.291 161 I C 0.579 176.693 176.117 -0.006 0.000 1.006 161 I CA -0.598 60.691 61.300 -0.019 0.000 1.265 161 I CB 0.900 38.889 38.000 -0.018 0.000 1.387 161 I HN 0.797 nan 8.210 nan 0.000 0.475 162 L N 3.924 125.148 121.223 0.002 0.000 2.664 162 L HA 0.204 4.544 4.340 0.001 0.000 0.233 162 L C 0.755 177.632 176.870 0.011 0.000 1.113 162 L CA 0.320 55.165 54.840 0.007 0.000 0.896 162 L CB 0.205 42.271 42.059 0.011 0.000 1.163 162 L HN 0.599 nan 8.230 nan 0.000 0.497 163 S N -1.080 114.627 115.700 0.012 0.000 2.541 163 S HA 0.266 4.736 4.470 0.001 0.000 0.280 163 S C -0.041 174.567 174.600 0.013 0.000 1.112 163 S CA -0.610 57.598 58.200 0.014 0.000 0.925 163 S CB 1.558 64.769 63.200 0.019 0.000 1.067 163 S HN 0.055 nan 8.310 nan 0.000 0.479 164 D N 2.043 122.451 120.400 0.012 0.000 2.351 164 D HA -0.019 4.621 4.640 0.001 0.000 0.216 164 D C 1.251 177.561 176.300 0.016 0.000 0.968 164 D CA 0.727 54.734 54.000 0.013 0.000 0.899 164 D CB 0.207 41.014 40.800 0.011 0.000 0.907 164 D HN 0.532 nan 8.370 nan 0.000 0.514 165 E N -0.022 120.189 120.200 0.018 0.000 2.347 165 E HA -0.007 4.344 4.350 0.001 0.000 0.196 165 E C 0.444 177.061 176.600 0.028 0.000 1.008 165 E CA 0.113 56.526 56.400 0.021 0.000 0.852 165 E CB 0.079 29.792 29.700 0.021 0.000 0.783 165 E HN 0.126 nan 8.360 nan 0.000 0.505 166 V N 3.400 123.329 119.914 0.026 0.000 2.455 166 V HA 0.070 4.191 4.120 0.001 0.000 0.273 166 V C 0.413 176.525 176.094 0.030 0.000 1.045 166 V CA -0.298 62.020 62.300 0.030 0.000 0.976 166 V CB 0.878 32.714 31.823 0.022 0.000 0.993 166 V HN -0.070 nan 8.190 nan 0.000 0.475 167 K N 3.953 124.379 120.400 0.042 0.000 2.159 167 K HA 0.551 4.871 4.320 0.001 0.000 0.266 167 K C -0.716 175.909 176.600 0.040 0.000 0.975 167 K CA -0.714 55.599 56.287 0.044 0.000 0.865 167 K CB 2.227 34.764 32.500 0.062 0.000 1.087 167 K HN 0.370 nan 8.250 nan 0.000 0.446 168 V N 5.024 124.954 119.914 0.027 0.000 2.406 168 V HA 0.144 4.264 4.120 0.001 0.000 0.272 168 V C 1.485 177.591 176.094 0.020 0.000 1.043 168 V CA -0.214 62.096 62.300 0.018 0.000 0.915 168 V CB 0.601 32.425 31.823 0.001 0.000 0.988 168 V HN 0.631 nan 8.190 nan 0.000 0.466 169 L N 3.836 125.071 121.223 0.019 0.000 2.298 169 L HA 0.522 4.863 4.340 0.001 0.000 0.209 169 L C 0.878 177.708 176.870 -0.068 0.000 1.084 169 L CA 0.702 55.530 54.840 -0.020 0.000 0.816 169 L CB 0.125 42.162 42.059 -0.038 0.000 0.967 169 L HN 0.730 nan 8.230 nan 0.000 0.460 170 A N -0.201 122.619 122.820 -0.000 0.000 2.589 170 A HA 0.621 4.942 4.320 0.001 0.000 0.296 170 A C -0.462 177.170 177.584 0.080 0.000 1.062 170 A CA -0.282 51.765 52.037 0.017 0.000 0.686 170 A CB 1.318 20.355 19.000 0.061 0.000 1.282 170 A HN 0.058 nan 8.150 nan 0.000 0.404 171 T N -1.184 113.421 114.554 0.084 0.000 2.888 171 T HA 0.931 5.282 4.350 0.001 0.000 0.288 171 T C -0.462 174.372 174.700 0.225 0.000 1.063 171 T CA -0.440 61.713 62.100 0.088 0.000 1.010 171 T CB 1.394 70.260 68.868 -0.003 0.000 1.214 171 T HN 1.752 nan 8.240 nan 0.000 0.533 172 F N -1.651 118.347 119.950 0.080 0.000 2.685 172 F HA 0.850 5.377 4.527 0.001 0.000 0.315 172 F C -0.942 174.938 175.800 0.133 0.000 1.126 172 F CA -1.244 56.815 58.000 0.100 0.000 0.950 172 F CB 1.172 40.252 39.000 0.134 0.000 1.360 172 F HN 0.599 nan 8.300 nan 0.000 0.469 173 S N 0.555 116.439 115.700 0.306 0.000 2.509 173 S HA 0.402 4.873 4.470 0.001 0.000 0.297 173 S C -1.495 173.319 174.600 0.356 0.000 1.118 173 S CA -0.454 57.869 58.200 0.206 0.000 1.074 173 S CB 0.761 64.041 63.200 0.133 0.000 1.038 173 S HN 0.798 nan 8.310 nan 0.000 0.498 174 H N 1.953 121.139 119.070 0.192 0.000 2.600 174 H HA 0.203 4.760 4.556 0.001 0.000 0.357 174 H C 0.862 176.236 175.328 0.077 0.000 1.106 174 H CA -0.497 55.646 56.048 0.159 0.000 1.193 174 H CB 1.526 31.461 29.762 0.288 0.000 1.594 174 H HN 0.912 nan 8.280 nan 0.000 0.526 175 E N 1.965 122.063 120.200 -0.170 0.000 2.219 175 E HA -0.133 4.217 4.350 0.001 0.000 0.198 175 E C 0.353 176.985 176.600 0.054 0.000 0.998 175 E CA 1.815 58.177 56.400 -0.062 0.000 0.818 175 E CB 0.268 29.874 29.700 -0.156 0.000 0.741 175 E HN 0.274 nan 8.360 nan 0.000 0.477 176 S N -1.162 114.693 115.700 0.259 0.000 2.514 176 S HA 0.137 4.607 4.470 0.001 0.000 0.223 176 S C 0.568 175.061 174.600 -0.178 0.000 1.046 176 S CA -0.187 57.972 58.200 -0.068 0.000 0.914 176 S CB 0.125 63.090 63.200 -0.392 0.000 0.807 176 S HN 0.337 nan 8.310 nan 0.000 0.497 177 Y N 1.518 121.955 120.300 0.229 0.000 2.467 177 Y HA 0.493 5.044 4.550 0.000 0.000 0.250 177 Y C 1.175 177.154 175.900 0.132 0.000 1.155 177 Y CA 0.139 58.310 58.100 0.117 0.000 1.249 177 Y CB 0.775 39.288 38.460 0.088 0.000 1.146 177 Y HN 0.281 nan 8.280 nan 0.000 0.524 178 G N 0.330 109.274 108.800 0.241 0.000 2.357 178 G HA2 -0.041 3.919 3.960 0.001 0.000 0.643 178 G HA3 -0.041 3.919 3.960 0.001 0.000 0.643 178 G C -2.595 172.368 174.900 0.106 0.000 1.358 178 G CA -0.589 44.600 45.100 0.149 0.000 0.986 178 G HN -0.186 nan 8.290 nan 0.000 0.620 179 P HA 0.110 nan 4.420 nan 0.000 0.234 179 P C 0.486 177.789 177.300 0.005 0.000 1.175 179 P CA 0.670 63.795 63.100 0.041 0.000 0.801 179 P CB 0.295 32.016 31.700 0.035 0.000 0.891 180 N N -0.141 118.541 118.700 -0.031 0.000 2.642 180 N HA 0.283 5.024 4.740 0.001 0.000 0.308 180 N C -0.489 174.931 175.510 -0.150 0.000 1.914 180 N CA -0.311 52.700 53.050 -0.066 0.000 0.893 180 N CB 0.341 38.809 38.487 -0.032 0.000 1.322 180 N HN 0.017 nan 8.380 nan 0.000 0.490 181 I N 1.328 121.712 120.570 -0.309 0.000 2.471 181 I HA 0.165 4.335 4.170 0.001 0.000 0.286 181 I C 0.346 176.210 176.117 -0.423 0.000 1.079 181 I CA -0.402 60.615 61.300 -0.472 0.000 1.398 181 I CB 0.752 38.263 38.000 -0.814 0.000 1.403 181 I HN 0.093 nan 8.210 nan 0.000 0.530 182 I N 6.095 126.485 120.570 -0.301 0.000 2.505 182 I HA 0.040 4.211 4.170 0.001 0.000 0.287 182 I C 1.218 177.348 176.117 0.023 0.000 1.104 182 I CA 0.355 61.574 61.300 -0.136 0.000 1.387 182 I CB 1.147 39.048 38.000 -0.164 0.000 1.404 182 I HN 0.772 nan 8.210 nan 0.000 0.528 183 A N 5.624 128.558 122.820 0.191 0.000 2.014 183 A HA 0.637 4.958 4.320 0.001 0.000 0.210 183 A C 0.921 178.649 177.584 0.241 0.000 1.188 183 A CA 0.660 52.926 52.037 0.383 0.000 0.731 183 A CB 0.276 19.603 19.000 0.545 0.000 0.858 183 A HN 0.726 nan 8.150 nan 0.000 0.464 184 A N -0.282 122.628 122.820 0.150 0.000 2.488 184 A HA 0.593 4.913 4.320 0.001 0.000 0.295 184 A C -0.689 176.933 177.584 0.064 0.000 1.045 184 A CA 0.039 52.133 52.037 0.095 0.000 0.703 184 A CB 1.024 20.134 19.000 0.183 0.000 1.271 184 A HN 1.304 nan 8.150 nan 0.000 0.400 185 V N -0.855 119.090 119.914 0.051 0.000 3.040 185 V HA 0.957 5.078 4.120 0.001 0.000 0.312 185 V C -0.649 175.490 176.094 0.076 0.000 1.115 185 V CA -0.687 61.644 62.300 0.051 0.000 0.998 185 V CB 1.810 33.650 31.823 0.028 0.000 1.042 185 V HN 1.061 nan 8.190 nan 0.000 0.433 186 E N 1.205 121.455 120.200 0.083 0.000 2.321 186 E HA 0.519 4.870 4.350 0.001 0.000 0.278 186 E C -1.633 175.017 176.600 0.083 0.000 0.902 186 E CA -0.581 55.883 56.400 0.108 0.000 0.758 186 E CB 2.420 32.220 29.700 0.167 0.000 1.213 186 E HN 0.898 nan 8.360 nan 0.000 0.426 187 Q N 4.686 124.530 119.800 0.073 0.000 2.295 187 Q HA 0.283 4.623 4.340 0.001 0.000 0.259 187 Q C -0.491 175.533 176.000 0.041 0.000 0.966 187 Q CA -0.457 55.377 55.803 0.052 0.000 0.763 187 Q CB 0.754 29.520 28.738 0.046 0.000 1.283 187 Q HN 0.804 nan 8.270 nan 0.000 0.445 188 N N 1.997 120.716 118.700 0.031 0.000 1.188 188 N HA -0.308 4.432 4.740 0.001 0.000 0.128 188 N C 0.383 175.897 175.510 0.008 0.000 0.759 188 N CA 1.948 55.004 53.050 0.010 0.000 0.905 188 N CB -1.124 37.361 38.487 -0.002 0.000 1.156 188 N HN 0.943 nan 8.380 nan 0.000 0.553 189 N N 1.192 119.877 118.700 -0.026 0.000 2.521 189 N HA 0.023 4.764 4.740 0.001 0.000 0.188 189 N C -0.119 175.402 175.510 0.018 0.000 1.146 189 N CA 0.424 53.447 53.050 -0.045 0.000 0.893 189 N CB -0.400 38.001 38.487 -0.144 0.000 0.975 189 N HN 0.383 nan 8.380 nan 0.000 0.451 190 C N 1.496 120.819 119.300 0.038 0.000 2.303 190 C HA 0.572 5.033 4.460 0.001 0.000 0.326 190 C C -0.039 175.022 174.990 0.118 0.000 1.285 190 C CA -1.077 57.985 59.018 0.074 0.000 1.675 190 C CB 0.078 27.839 27.740 0.034 0.000 2.289 190 C HN 0.384 nan 8.230 nan 0.000 0.512 191 L N 3.462 124.779 121.223 0.156 0.000 2.341 191 L HA 0.864 5.205 4.340 0.001 0.000 0.278 191 L C 0.039 177.011 176.870 0.170 0.000 1.005 191 L CA 0.187 55.109 54.840 0.136 0.000 0.818 191 L CB 1.406 43.509 42.059 0.074 0.000 1.259 191 L HN 0.798 nan 8.230 nan 0.000 0.418 192 G N 1.930 110.807 108.800 0.128 0.000 2.666 192 G HA2 0.556 4.516 3.960 0.001 0.000 0.303 192 G HA3 0.556 4.516 3.960 0.001 0.000 0.303 192 G C -1.307 173.615 174.900 0.037 0.000 1.412 192 G CA -0.367 44.800 45.100 0.112 0.000 0.979 192 G HN 0.650 nan 8.290 nan 0.000 0.507 193 T N 0.241 114.773 114.554 -0.037 0.000 2.893 193 T HA 0.414 4.764 4.350 0.001 0.000 0.291 193 T C 1.257 175.709 174.700 -0.415 0.000 1.028 193 T CA 0.038 61.915 62.100 -0.372 0.000 0.995 193 T CB 1.723 70.001 68.868 -0.983 0.000 1.051 193 T HN 0.989 nan 8.240 nan 0.000 0.470 194 V N 2.497 122.225 119.914 -0.310 0.000 3.235 194 V HA 0.374 4.495 4.120 0.001 0.000 0.259 194 V C 0.640 176.666 176.094 -0.113 0.000 1.133 194 V CA 0.336 62.574 62.300 -0.104 0.000 1.128 194 V CB -1.392 30.496 31.823 0.108 0.000 0.757 194 V HN 0.690 nan 8.190 nan 0.000 0.469 195 F N -0.360 119.518 119.950 -0.119 0.000 2.375 195 F HA 0.625 5.153 4.527 0.002 0.000 0.317 195 F C 0.428 176.113 175.800 -0.192 0.000 1.124 195 F CA -1.322 56.583 58.000 -0.158 0.000 1.050 195 F CB 0.035 38.913 39.000 -0.203 0.000 1.314 195 F HN -0.112 nan 8.300 nan 0.000 0.511 196 H N 2.310 121.418 119.070 0.063 0.000 2.746 196 H HA 0.201 4.757 4.556 0.001 0.000 0.269 196 H C -1.833 173.476 175.328 -0.032 0.000 1.248 196 H CA -1.444 54.571 56.048 -0.056 0.000 1.258 196 H CB 0.993 30.696 29.762 -0.099 0.000 1.441 196 H HN 0.432 nan 8.280 nan 0.000 0.508 197 P HA -0.096 nan 4.420 nan 0.000 0.237 197 P C 1.052 178.167 177.300 -0.309 0.000 1.178 197 P CA 0.663 63.805 63.100 0.071 0.000 0.766 197 P CB 0.436 32.297 31.700 0.269 0.000 0.876 198 E N 0.372 120.254 120.200 -0.531 0.000 2.479 198 E HA 0.016 4.367 4.350 0.001 0.000 0.193 198 E C 1.340 177.622 176.600 -0.529 0.000 1.049 198 E CA 0.217 56.058 56.400 -0.930 0.000 0.870 198 E CB -0.687 28.352 29.700 -1.102 0.000 0.944 198 E HN 0.317 nan 8.360 nan 0.000 0.492 199 L N 0.584 121.650 121.223 -0.262 0.000 2.640 199 L HA 0.373 4.714 4.340 0.001 0.000 0.230 199 L C 0.517 177.350 176.870 -0.062 0.000 1.123 199 L CA 0.014 54.776 54.840 -0.130 0.000 0.900 199 L CB 0.274 42.252 42.059 -0.134 0.000 1.146 199 L HN -0.020 nan 8.230 nan 0.000 0.484 200 L N -0.712 120.482 121.223 -0.048 0.000 2.354 200 L HA 0.387 4.728 4.340 0.001 0.000 0.264 200 L C -1.676 175.265 176.870 0.118 0.000 1.008 200 L CA -1.634 53.213 54.840 0.011 0.000 0.819 200 L CB 2.088 44.133 42.059 -0.023 0.000 1.339 200 L HN -0.278 nan 8.230 nan 0.000 0.420 201 P HA -0.076 nan 4.420 nan 0.000 0.223 201 P C -0.188 177.164 177.300 0.086 0.000 1.151 201 P CA 0.827 63.974 63.100 0.078 0.000 0.787 201 P CB -0.213 31.513 31.700 0.043 0.000 0.788 202 H N -1.188 117.964 119.070 0.136 0.000 2.603 202 H HA 0.383 4.939 4.556 -0.000 0.000 0.370 202 H C 0.580 176.039 175.328 0.219 0.000 1.225 202 H CA 0.173 56.297 56.048 0.127 0.000 1.410 202 H CB -0.054 29.778 29.762 0.117 0.000 1.495 202 H HN -0.191 nan 8.280 nan 0.000 0.602 203 T N -1.626 113.120 114.554 0.321 0.000 3.296 203 T HA 0.491 4.841 4.350 0.001 0.000 0.285 203 T C 1.480 176.358 174.700 0.297 0.000 1.014 203 T CA -0.219 62.033 62.100 0.253 0.000 0.920 203 T CB -0.159 68.775 68.868 0.111 0.000 1.143 203 T HN 0.765 nan 8.240 nan 0.000 0.522 204 A N 1.035 124.151 122.820 0.493 0.000 1.902 204 A HA 0.154 4.475 4.320 0.001 0.000 0.217 204 A C 1.592 179.261 177.584 0.141 0.000 1.181 204 A CA 1.042 53.237 52.037 0.263 0.000 0.623 204 A CB -0.877 18.289 19.000 0.278 0.000 0.818 204 A HN 0.539 nan 8.150 nan 0.000 0.443 205 F N -0.384 119.813 119.950 0.412 0.000 2.293 205 F HA -0.068 4.459 4.527 -0.000 0.000 0.297 205 F C 2.583 178.451 175.800 0.114 0.000 1.089 205 F CA 1.416 59.597 58.000 0.302 0.000 1.377 205 F CB -0.264 38.966 39.000 0.382 0.000 1.051 205 F HN 0.178 nan 8.300 nan 0.000 0.511 206 Q N -0.064 119.926 119.800 0.317 0.000 2.084 206 Q HA -0.229 4.111 4.340 0.001 0.000 0.202 206 Q C 2.109 178.247 176.000 0.230 0.000 0.978 206 Q CA 1.458 57.315 55.803 0.090 0.000 0.844 206 Q CB -0.468 27.953 28.738 -0.529 0.000 0.898 206 Q HN 0.299 nan 8.270 nan 0.000 0.426 207 Q N -0.566 119.329 119.800 0.160 0.000 2.061 207 Q HA -0.218 4.123 4.340 0.001 0.000 0.204 207 Q C 1.747 177.828 176.000 0.134 0.000 0.984 207 Q CA 1.577 57.473 55.803 0.154 0.000 0.846 207 Q CB -0.551 28.216 28.738 0.048 0.000 0.902 207 Q HN 0.538 nan 8.270 nan 0.000 0.421 208 Y N -0.433 119.808 120.300 -0.098 0.000 2.128 208 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 208 Y C 1.866 177.765 175.900 -0.001 0.000 1.154 208 Y CA 1.921 59.911 58.100 -0.184 0.000 1.149 208 Y CB -0.527 37.738 38.460 -0.326 0.000 0.976 208 Y HN 0.300 nan 8.280 nan 0.000 0.505 209 F N -0.594 119.366 119.950 0.016 0.000 2.186 209 F HA -0.196 4.331 4.527 0.000 0.000 0.299 209 F C 2.277 178.140 175.800 0.106 0.000 1.090 209 F CA 1.506 59.522 58.000 0.027 0.000 1.307 209 F CB -1.173 37.920 39.000 0.154 0.000 1.019 209 F HN 0.229 nan 8.300 nan 0.000 0.489 210 Y N 1.430 121.817 120.300 0.145 0.000 2.128 210 Y HA -0.255 4.296 4.550 0.001 0.000 0.284 210 Y C 2.247 178.070 175.900 -0.128 0.000 1.154 210 Y CA 2.393 60.515 58.100 0.037 0.000 1.149 210 Y CB -0.705 37.860 38.460 0.175 0.000 0.976 210 Y HN 0.236 nan 8.280 nan 0.000 0.505 211 E N 0.086 120.123 120.200 -0.270 0.000 2.110 211 E HA -0.233 4.118 4.350 0.001 0.000 0.193 211 E C 2.203 178.540 176.600 -0.438 0.000 0.988 211 E CA 1.225 57.394 56.400 -0.386 0.000 0.804 211 E CB -0.200 29.329 29.700 -0.284 0.000 0.745 211 E HN 0.439 nan 8.360 nan 0.000 0.458 212 K N 0.927 121.032 120.400 -0.491 0.000 2.044 212 K HA -0.184 4.136 4.320 0.001 0.000 0.210 212 K C 2.086 178.462 176.600 -0.374 0.000 1.049 212 K CA 1.457 57.492 56.287 -0.420 0.000 0.927 212 K CB -0.010 32.247 32.500 -0.405 0.000 0.713 212 K HN -0.033 nan 8.250 nan 0.000 0.443 213 V N 1.398 120.991 119.914 -0.534 0.000 2.358 213 V HA -0.224 3.896 4.120 0.001 0.000 0.246 213 V C 2.394 178.339 176.094 -0.249 0.000 1.047 213 V CA 1.939 64.008 62.300 -0.385 0.000 1.035 213 V CB -0.483 31.056 31.823 -0.474 0.000 0.658 213 V HN 0.404 nan 8.190 nan 0.000 0.452 214 K N 0.321 120.451 120.400 -0.450 0.000 2.063 214 K HA -0.230 4.090 4.320 0.001 0.000 0.208 214 K C 2.086 178.593 176.600 -0.155 0.000 1.048 214 K CA 1.835 57.912 56.287 -0.351 0.000 0.928 214 K CB -0.192 31.998 32.500 -0.516 0.000 0.713 214 K HN 0.432 nan 8.250 nan 0.000 0.442 215 N N -0.033 118.582 118.700 -0.141 0.000 2.166 215 N HA -0.198 4.543 4.740 0.001 0.000 0.186 215 N C 1.680 177.200 175.510 0.017 0.000 1.019 215 N CA 1.181 54.225 53.050 -0.011 0.000 0.856 215 N CB -0.385 38.075 38.487 -0.045 0.000 0.993 215 N HN 0.313 nan 8.380 nan 0.000 0.426 216 Y N 2.221 122.441 120.300 -0.134 0.000 2.165 216 Y HA -0.161 4.389 4.550 0.000 0.000 0.286 216 Y C 2.075 177.918 175.900 -0.095 0.000 1.155 216 Y CA 1.616 59.635 58.100 -0.135 0.000 1.164 216 Y CB -0.055 38.297 38.460 -0.181 0.000 0.978 216 Y HN -0.156 nan 8.280 nan 0.000 0.513 217 K N -0.615 119.636 120.400 -0.249 0.000 2.097 217 K HA -0.202 4.118 4.320 0.001 0.000 0.205 217 K C 2.002 178.519 176.600 -0.139 0.000 1.050 217 K CA 1.450 57.572 56.287 -0.275 0.000 0.938 217 K CB -0.952 31.494 32.500 -0.089 0.000 0.718 217 K HN 0.476 nan 8.250 nan 0.000 0.442 218 Y N 1.970 122.170 120.300 -0.168 0.000 2.200 218 Y HA -0.114 4.436 4.550 0.001 0.000 0.290 218 Y C 2.132 178.044 175.900 0.020 0.000 1.137 218 Y CA 1.144 59.213 58.100 -0.050 0.000 1.163 218 Y CB -0.373 38.074 38.460 -0.022 0.000 0.988 218 Y HN -0.068 nan 8.280 nan 0.000 0.518 219 S N 0.309 115.895 115.700 -0.190 0.000 2.469 219 S HA -0.092 4.378 4.470 0.001 0.000 0.238 219 S C 1.911 176.326 174.600 -0.309 0.000 0.998 219 S CA 1.144 59.111 58.200 -0.389 0.000 0.957 219 S CB -0.385 62.605 63.200 -0.350 0.000 0.764 219 S HN 0.453 nan 8.310 nan 0.000 0.514 220 L N 1.230 122.261 121.223 -0.319 0.000 2.418 220 L HA 0.098 4.438 4.340 0.001 0.000 0.218 220 L C 1.302 178.044 176.870 -0.213 0.000 1.125 220 L CA 0.159 54.813 54.840 -0.311 0.000 0.835 220 L CB -0.391 41.417 42.059 -0.419 0.000 0.953 220 L HN 0.436 nan 8.230 nan 0.000 0.454 221 E N 0.245 120.376 120.200 -0.114 0.000 2.422 221 E HA -0.021 4.330 4.350 0.001 0.000 0.260 221 E C -0.322 176.174 176.600 -0.173 0.000 1.108 221 E CA -0.452 55.879 56.400 -0.115 0.000 0.943 221 E CB 0.545 30.216 29.700 -0.048 0.000 0.961 221 E HN 0.202 nan 8.360 nan 0.000 0.443 222 H N 0.876 119.814 119.070 -0.221 0.000 2.730 222 H HA -0.002 4.554 4.556 0.001 0.000 0.376 222 H C 0.092 175.236 175.328 -0.307 0.000 1.299 222 H CA 0.685 56.520 56.048 -0.354 0.000 1.447 222 H CB 0.385 29.726 29.762 -0.700 0.000 1.493 222 H HN 0.731 nan 8.280 nan 0.000 0.619 223 H N -1.505 117.604 119.070 0.065 0.000 3.257 223 H HA -0.160 4.397 4.556 0.000 0.000 0.222 223 H C 0.080 175.362 175.328 -0.076 0.000 1.143 223 H CA 0.490 56.532 56.048 -0.011 0.000 1.152 223 H CB -1.933 27.807 29.762 -0.038 0.000 1.188 223 H HN 0.586 nan 8.280 nan 0.000 0.315 224 H N 0.537 119.665 119.070 0.096 0.000 2.615 224 H HA 0.214 4.770 4.556 0.000 0.000 0.363 224 H C 0.614 176.030 175.328 0.148 0.000 1.148 224 H CA -0.035 56.047 56.048 0.057 0.000 1.401 224 H CB 0.744 30.472 29.762 -0.057 0.000 1.461 224 H HN 0.264 nan 8.280 nan 0.000 0.588 225 H N 1.786 120.981 119.070 0.208 0.000 2.782 225 H HA 0.087 4.644 4.556 0.000 0.000 0.285 225 H C -0.591 174.862 175.328 0.208 0.000 1.093 225 H CA -0.363 55.788 56.048 0.172 0.000 1.410 225 H CB -0.375 29.461 29.762 0.123 0.000 1.439 225 H HN 0.532 nan 8.280 nan 0.000 0.469 226 H N 4.686 123.676 119.070 -0.134 0.000 2.646 226 H HA 0.360 4.916 4.556 0.001 0.000 0.325 226 H C -0.449 174.661 175.328 -0.364 0.000 1.075 226 H CA 0.188 56.103 56.048 -0.222 0.000 1.421 226 H CB 0.100 29.801 29.762 -0.101 0.000 1.461 226 H HN 0.978 nan 8.280 nan 0.000 0.525 227 H N 0.000 118.383 119.070 -1.145 0.000 2.539 227 H HA 0.000 4.556 4.556 0.000 0.000 0.296 227 H CA 0.000 55.562 56.048 -0.810 0.000 1.023 227 H CB 0.000 29.468 29.762 -0.490 0.000 1.292 227 H HN 0.000 nan 8.280 nan 0.000 0.496