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 1ehw_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMGTRERTLV AVKPDGVQRR LVGDVIQRFE RRGFTLVGMK MLQAPESVLA DATA SEQUENCE EHYQDLRRKP FYPALIRYMS SGPVVAMVWE GYNVVRASRA MIGHTDSAEA DATA SEQUENCE APGTIRGDFS VHISRNVIHA SDSVEGAQRE IQLWFQSSEL VSW 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.337 175.328 0.015 0.000 0.993 0 H CA 0.000 56.052 56.048 0.006 0.000 1.023 0 H CB 0.000 29.763 29.762 0.002 0.000 1.292 1 M N -0.313 119.303 119.600 0.026 0.000 2.819 1 M HA 0.610 5.090 4.480 0.000 0.000 0.300 1 M C 1.805 178.149 176.300 0.073 0.000 1.237 1 M CA -0.012 55.313 55.300 0.042 0.000 0.813 1 M CB 2.010 34.633 32.600 0.039 0.000 1.755 1 M HN 0.826 nan 8.290 nan 0.000 0.484 2 G N 0.980 109.849 108.800 0.114 0.000 2.699 2 G HA2 -0.397 3.563 3.960 0.000 0.000 0.347 2 G HA3 -0.397 3.563 3.960 0.000 0.000 0.347 2 G C 0.831 175.893 174.900 0.270 0.000 1.225 2 G CA 1.828 47.060 45.100 0.220 0.000 0.973 2 G HN 0.916 nan 8.290 nan 0.000 0.551 3 T N -1.179 113.468 114.554 0.155 0.000 3.072 3 T HA 0.133 4.483 4.350 0.000 0.000 0.266 3 T C 1.750 176.502 174.700 0.088 0.000 1.127 3 T CA 1.680 63.853 62.100 0.121 0.000 1.107 3 T CB 0.002 68.867 68.868 -0.005 0.000 0.910 3 T HN 0.476 nan 8.240 nan 0.000 0.513 4 R N 1.189 121.725 120.500 0.059 0.000 2.507 4 R HA 0.374 4.714 4.340 0.000 0.000 0.298 4 R C 0.369 176.677 176.300 0.012 0.000 0.999 4 R CA -0.239 55.875 56.100 0.022 0.000 1.082 4 R CB -0.343 29.962 30.300 0.008 0.000 1.246 4 R HN 0.651 nan 8.270 nan 0.000 0.553 5 E N 1.634 121.855 120.200 0.034 0.000 2.413 5 E HA 0.066 4.416 4.350 0.000 0.000 0.263 5 E C -0.610 175.971 176.600 -0.032 0.000 1.015 5 E CA 0.230 56.634 56.400 0.007 0.000 0.916 5 E CB 0.613 30.323 29.700 0.017 0.000 0.947 5 E HN -0.024 nan 8.360 nan 0.000 0.440 6 R N 1.467 121.938 120.500 -0.048 0.000 2.837 6 R HA 0.502 4.842 4.340 0.000 0.000 0.271 6 R C -1.144 175.113 176.300 -0.071 0.000 0.993 6 R CA -0.548 55.508 56.100 -0.074 0.000 0.931 6 R CB 2.476 32.726 30.300 -0.083 0.000 1.206 6 R HN 0.501 nan 8.270 nan 0.000 0.474 7 T N 0.924 115.429 114.554 -0.081 0.000 2.868 7 T HA 0.477 4.827 4.350 0.000 0.000 0.306 7 T C -1.815 172.859 174.700 -0.044 0.000 1.224 7 T CA -0.650 61.415 62.100 -0.059 0.000 1.012 7 T CB 1.203 70.019 68.868 -0.087 0.000 1.221 7 T HN 0.377 nan 8.240 nan 0.000 0.499 8 L N 4.107 125.327 121.223 -0.005 0.000 2.295 8 L HA 0.853 5.193 4.340 0.000 0.000 0.285 8 L C -1.172 175.696 176.870 -0.004 0.000 1.035 8 L CA -0.329 54.516 54.840 0.008 0.000 0.806 8 L CB 1.111 43.214 42.059 0.073 0.000 1.214 8 L HN 0.462 nan 8.230 nan 0.000 0.426 9 V N 4.567 124.460 119.914 -0.036 0.000 2.604 9 V HA 0.877 4.997 4.120 0.000 0.000 0.305 9 V C -0.316 175.732 176.094 -0.076 0.000 1.043 9 V CA -0.355 61.906 62.300 -0.066 0.000 0.888 9 V CB 1.638 33.339 31.823 -0.203 0.000 0.995 9 V HN 0.906 nan 8.190 nan 0.000 0.429 10 A N 3.974 126.766 122.820 -0.046 0.000 2.422 10 A HA 0.830 5.150 4.320 0.000 0.000 0.302 10 A C -1.082 176.482 177.584 -0.034 0.000 1.041 10 A CA -0.539 51.420 52.037 -0.130 0.000 0.708 10 A CB 1.868 20.653 19.000 -0.359 0.000 1.257 10 A HN 0.626 nan 8.150 nan 0.000 0.414 11 V N 3.782 123.672 119.914 -0.039 0.000 2.385 11 V HA 0.182 4.302 4.120 0.000 0.000 0.269 11 V C 0.495 176.580 176.094 -0.015 0.000 1.043 11 V CA -0.347 61.955 62.300 0.003 0.000 0.906 11 V CB 0.858 32.687 31.823 0.009 0.000 0.995 11 V HN 0.923 nan 8.190 nan 0.000 0.467 12 K N 5.631 126.045 120.400 0.023 0.000 2.230 12 K HA 0.179 4.499 4.320 0.000 0.000 0.253 12 K C -1.537 175.060 176.600 -0.005 0.000 1.008 12 K CA -1.215 55.082 56.287 0.017 0.000 0.910 12 K CB 0.319 32.882 32.500 0.105 0.000 0.994 12 K HN 0.293 nan 8.250 nan 0.000 0.495 13 P HA -0.256 nan 4.420 nan 0.000 0.216 13 P C 0.606 177.924 177.300 0.030 0.000 1.154 13 P CA 1.558 64.615 63.100 -0.070 0.000 0.865 13 P CB 0.041 31.603 31.700 -0.231 0.000 0.789 14 D N -0.932 119.544 120.400 0.127 0.000 2.144 14 D HA -0.121 4.519 4.640 0.000 0.000 0.199 14 D C 2.215 178.553 176.300 0.064 0.000 0.984 14 D CA 1.806 55.883 54.000 0.127 0.000 0.834 14 D CB -1.567 39.334 40.800 0.169 0.000 0.955 14 D HN 0.174 nan 8.370 nan 0.000 0.465 15 G N 0.750 109.580 108.800 0.050 0.000 2.422 15 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 15 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 15 G C 1.917 176.806 174.900 -0.017 0.000 1.146 15 G CA 1.036 46.138 45.100 0.002 0.000 0.769 15 G HN 0.312 nan 8.290 nan 0.000 0.547 16 V N 0.453 120.365 119.914 -0.004 0.000 2.323 16 V HA -0.186 3.934 4.120 0.000 0.000 0.244 16 V C 2.850 178.942 176.094 -0.004 0.000 1.041 16 V CA 2.088 64.382 62.300 -0.009 0.000 1.025 16 V CB -0.547 31.270 31.823 -0.010 0.000 0.656 16 V HN 0.413 nan 8.190 nan 0.000 0.451 17 Q N -0.211 119.592 119.800 0.006 0.000 2.167 17 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 17 Q C 2.172 178.179 176.000 0.012 0.000 0.970 17 Q CA 1.075 56.885 55.803 0.012 0.000 0.855 17 Q CB -0.160 28.592 28.738 0.022 0.000 0.911 17 Q HN 0.545 nan 8.270 nan 0.000 0.438 18 R N 0.450 120.956 120.500 0.010 0.000 2.313 18 R HA 0.133 4.473 4.340 0.000 0.000 0.199 18 R C -0.219 176.074 176.300 -0.013 0.000 0.958 18 R CA -0.034 56.071 56.100 0.008 0.000 1.047 18 R CB 0.160 30.472 30.300 0.019 0.000 0.955 18 R HN 0.117 nan 8.270 nan 0.000 0.481 19 R N 0.447 120.935 120.500 -0.020 0.000 3.267 19 R HA -0.161 4.179 4.340 0.000 0.000 0.254 19 R C -0.091 176.170 176.300 -0.065 0.000 0.993 19 R CA 0.276 56.360 56.100 -0.027 0.000 0.670 19 R CB -1.767 28.528 30.300 -0.007 0.000 1.125 19 R HN 0.290 nan 8.270 nan 0.000 0.434 20 L N -0.776 120.378 121.223 -0.114 0.000 2.857 20 L HA 0.090 4.430 4.340 0.000 0.000 0.249 20 L C 1.915 178.700 176.870 -0.142 0.000 1.172 20 L CA -0.249 54.454 54.840 -0.229 0.000 0.980 20 L CB 0.569 42.377 42.059 -0.418 0.000 1.299 20 L HN 0.070 nan 8.230 nan 0.000 0.535 21 V N 0.783 120.664 119.914 -0.055 0.000 2.295 21 V HA -0.203 3.917 4.120 0.000 0.000 0.246 21 V C 2.631 178.746 176.094 0.034 0.000 1.049 21 V CA 2.372 64.672 62.300 -0.001 0.000 1.024 21 V CB -0.960 30.872 31.823 0.014 0.000 0.648 21 V HN 0.597 nan 8.190 nan 0.000 0.447 22 G N -0.103 108.714 108.800 0.028 0.000 2.446 22 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 22 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 22 G C 1.138 176.077 174.900 0.065 0.000 1.168 22 G CA 1.299 46.434 45.100 0.058 0.000 0.771 22 G HN 0.574 nan 8.290 nan 0.000 0.551 23 D N -0.091 120.318 120.400 0.015 0.000 2.116 23 D HA -0.107 4.533 4.640 0.000 0.000 0.193 23 D C 2.639 178.981 176.300 0.069 0.000 0.998 23 D CA 1.172 55.190 54.000 0.030 0.000 0.836 23 D CB -0.144 40.603 40.800 -0.088 0.000 0.951 23 D HN 0.212 nan 8.370 nan 0.000 0.449 24 V N 0.618 120.558 119.914 0.044 0.000 2.343 24 V HA -0.209 3.911 4.120 0.000 0.000 0.247 24 V C 2.262 178.538 176.094 0.305 0.000 1.051 24 V CA 1.266 63.664 62.300 0.164 0.000 1.036 24 V CB -0.401 31.517 31.823 0.159 0.000 0.654 24 V HN 0.260 nan 8.190 nan 0.000 0.451 25 I N -0.383 120.357 120.570 0.284 0.000 2.226 25 I HA -0.304 3.866 4.170 0.000 0.000 0.245 25 I C 2.673 178.965 176.117 0.292 0.000 1.100 25 I CA 1.496 63.031 61.300 0.390 0.000 1.374 25 I CB -0.421 37.790 38.000 0.350 0.000 1.057 25 I HN 0.364 nan 8.210 nan 0.000 0.413 26 Q N 0.421 120.330 119.800 0.182 0.000 2.112 26 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 26 Q C 2.357 178.380 176.000 0.039 0.000 0.987 26 Q CA 1.573 57.445 55.803 0.115 0.000 0.858 26 Q CB -0.190 28.600 28.738 0.087 0.000 0.905 26 Q HN 0.477 nan 8.270 nan 0.000 0.420 27 R N -0.579 119.917 120.500 -0.006 0.000 2.115 27 R HA -0.097 4.243 4.340 0.000 0.000 0.230 27 R C 1.924 178.012 176.300 -0.354 0.000 1.111 27 R CA 1.153 57.146 56.100 -0.179 0.000 0.976 27 R CB -0.140 30.020 30.300 -0.232 0.000 0.870 27 R HN 0.227 nan 8.270 nan 0.000 0.445 28 F N 0.951 120.738 119.950 -0.270 0.000 2.234 28 F HA -0.042 4.485 4.527 0.000 0.000 0.296 28 F C 2.245 177.789 175.800 -0.426 0.000 1.089 28 F CA 1.038 58.713 58.000 -0.542 0.000 1.343 28 F CB -0.092 38.042 39.000 -1.443 0.000 1.040 28 F HN -0.006 nan 8.300 nan 0.000 0.498 29 E N 0.395 120.581 120.200 -0.023 0.000 2.047 29 E HA -0.221 4.129 4.350 0.000 0.000 0.191 29 E C 2.239 178.836 176.600 -0.005 0.000 0.987 29 E CA 1.241 57.711 56.400 0.118 0.000 0.799 29 E CB -0.279 29.558 29.700 0.229 0.000 0.752 29 E HN 0.440 nan 8.360 nan 0.000 0.449 30 R N 1.081 121.547 120.500 -0.055 0.000 2.237 30 R HA -0.061 4.279 4.340 0.000 0.000 0.219 30 R C 1.990 178.187 176.300 -0.172 0.000 1.080 30 R CA 1.117 57.168 56.100 -0.083 0.000 0.995 30 R CB -0.187 30.072 30.300 -0.069 0.000 0.875 30 R HN -0.045 nan 8.270 nan 0.000 0.462 31 R N 0.195 120.514 120.500 -0.300 0.000 2.313 31 R HA 0.047 4.387 4.340 0.000 0.000 0.199 31 R C 0.445 176.402 176.300 -0.572 0.000 0.958 31 R CA 0.758 56.574 56.100 -0.473 0.000 1.047 31 R CB 0.130 30.026 30.300 -0.673 0.000 0.955 31 R HN 0.578 nan 8.270 nan 0.000 0.481 32 G N -0.533 108.054 108.800 -0.354 0.000 2.157 32 G HA2 -0.252 3.708 3.960 0.000 0.000 0.239 32 G HA3 -0.252 3.708 3.960 0.000 0.000 0.239 32 G C -0.084 174.757 174.900 -0.099 0.000 0.982 32 G CA -0.148 44.828 45.100 -0.205 0.000 0.650 32 G HN 0.155 nan 8.290 nan 0.000 0.527 33 F N 1.509 121.507 119.950 0.079 0.000 2.440 33 F HA 0.564 5.091 4.527 0.000 0.000 0.323 33 F C 1.251 177.212 175.800 0.270 0.000 1.192 33 F CA 0.059 58.161 58.000 0.170 0.000 1.252 33 F CB 0.626 39.732 39.000 0.176 0.000 1.214 33 F HN -0.064 nan 8.300 nan 0.000 0.578 34 T N 3.282 118.057 114.554 0.369 0.000 2.770 34 T HA 0.350 4.700 4.350 0.000 0.000 0.283 34 T C -0.648 173.891 174.700 -0.269 0.000 0.988 34 T CA -0.516 61.499 62.100 -0.141 0.000 0.957 34 T CB 0.972 69.503 68.868 -0.561 0.000 0.930 34 T HN 0.343 nan 8.240 nan 0.000 0.443 35 L N 5.367 126.310 121.223 -0.467 0.000 2.456 35 L HA 0.258 4.598 4.340 0.000 0.000 0.277 35 L C 0.722 177.274 176.870 -0.530 0.000 1.124 35 L CA 0.519 54.859 54.840 -0.833 0.000 0.880 35 L CB 0.262 41.920 42.059 -0.668 0.000 1.192 35 L HN 0.555 nan 8.230 nan 0.000 0.463 36 V N 4.270 123.853 119.914 -0.552 0.000 3.661 36 V HA 0.482 4.602 4.120 0.000 0.000 0.271 36 V C 0.859 176.765 176.094 -0.314 0.000 1.315 36 V CA 0.693 62.772 62.300 -0.368 0.000 1.072 36 V CB 0.263 31.862 31.823 -0.374 0.000 0.830 36 V HN 0.898 nan 8.190 nan 0.000 0.443 37 G N -0.028 108.504 108.800 -0.447 0.000 2.732 37 G HA2 0.643 4.603 3.960 0.000 0.000 0.296 37 G HA3 0.643 4.603 3.960 0.000 0.000 0.296 37 G C -1.469 173.236 174.900 -0.325 0.000 1.448 37 G CA -0.383 44.454 45.100 -0.440 0.000 0.911 37 G HN -0.002 nan 8.290 nan 0.000 0.528 38 M N 1.601 121.196 119.600 -0.008 0.000 2.389 38 M HA 0.599 5.080 4.480 0.000 0.000 0.291 38 M C -2.026 174.379 176.300 0.176 0.000 1.128 38 M CA -0.730 54.630 55.300 0.100 0.000 0.942 38 M CB 2.202 34.769 32.600 -0.054 0.000 1.783 38 M HN 0.765 nan 8.290 nan 0.000 0.501 39 K N 3.784 124.277 120.400 0.156 0.000 2.587 39 K HA 0.537 4.857 4.320 0.000 0.000 0.276 39 K C -1.997 174.613 176.600 0.017 0.000 0.956 39 K CA -1.020 55.307 56.287 0.066 0.000 0.857 39 K CB 2.274 34.800 32.500 0.043 0.000 1.431 39 K HN 0.813 nan 8.250 nan 0.000 0.420 40 M N 4.693 124.297 119.600 0.007 0.000 2.300 40 M HA 0.578 5.058 4.480 0.000 0.000 0.348 40 M C -1.455 174.840 176.300 -0.007 0.000 1.151 40 M CA -0.653 54.645 55.300 -0.003 0.000 1.046 40 M CB 0.921 33.521 32.600 0.000 0.000 1.647 40 M HN 0.789 nan 8.290 nan 0.000 0.451 41 L N 1.488 122.710 121.223 -0.003 0.000 2.775 41 L HA 0.512 4.852 4.340 0.000 0.000 0.263 41 L C -1.676 175.196 176.870 0.003 0.000 1.017 41 L CA -1.087 53.750 54.840 -0.004 0.000 0.891 41 L CB 2.138 44.193 42.059 -0.008 0.000 1.482 41 L HN 0.592 nan 8.230 nan 0.000 0.410 42 Q N 1.974 121.766 119.800 -0.014 0.000 2.390 42 Q HA 0.495 4.835 4.340 0.000 0.000 0.249 42 Q C -0.175 175.807 176.000 -0.031 0.000 0.996 42 Q CA -0.335 55.455 55.803 -0.022 0.000 0.899 42 Q CB 1.794 30.513 28.738 -0.032 0.000 1.216 42 Q HN 0.788 nan 8.270 nan 0.000 0.465 43 A N 5.424 128.239 122.820 -0.008 0.000 2.520 43 A HA 0.306 4.626 4.320 0.000 0.000 0.245 43 A C -2.133 175.381 177.584 -0.117 0.000 1.072 43 A CA -0.768 51.225 52.037 -0.073 0.000 0.761 43 A CB -0.169 18.826 19.000 -0.008 0.000 1.004 43 A HN 0.398 nan 8.150 nan 0.000 0.499 44 P HA 0.187 nan 4.420 nan 0.000 0.276 44 P C 0.472 177.692 177.300 -0.134 0.000 1.230 44 P CA -0.308 62.712 63.100 -0.133 0.000 0.776 44 P CB 0.726 32.339 31.700 -0.145 0.000 0.888 45 E N 0.982 121.129 120.200 -0.088 0.000 2.219 45 E HA -0.209 4.141 4.350 0.000 0.000 0.198 45 E C 1.643 178.203 176.600 -0.066 0.000 0.998 45 E CA 1.770 58.130 56.400 -0.067 0.000 0.818 45 E CB -0.182 29.491 29.700 -0.045 0.000 0.741 45 E HN 0.544 nan 8.360 nan 0.000 0.477 46 S N 0.331 115.982 115.700 -0.083 0.000 2.383 46 S HA -0.116 4.354 4.470 0.000 0.000 0.227 46 S C 2.199 176.726 174.600 -0.121 0.000 1.026 46 S CA 0.973 59.127 58.200 -0.077 0.000 0.981 46 S CB -0.440 62.712 63.200 -0.079 0.000 0.818 46 S HN 0.053 nan 8.310 nan 0.000 0.472 47 V N 2.210 121.993 119.914 -0.219 0.000 2.323 47 V HA -0.044 4.076 4.120 0.000 0.000 0.244 47 V C 2.536 178.454 176.094 -0.294 0.000 1.041 47 V CA 1.489 63.565 62.300 -0.374 0.000 1.025 47 V CB -0.884 30.531 31.823 -0.680 0.000 0.656 47 V HN 0.423 nan 8.190 nan 0.000 0.451 48 L N 0.225 121.332 121.223 -0.193 0.000 2.079 48 L HA -0.184 4.156 4.340 0.000 0.000 0.210 48 L C 2.712 179.673 176.870 0.151 0.000 1.081 48 L CA 1.564 56.413 54.840 0.015 0.000 0.752 48 L CB -0.744 41.349 42.059 0.056 0.000 0.896 48 L HN 0.377 nan 8.230 nan 0.000 0.433 49 A N -0.250 122.625 122.820 0.091 0.000 1.902 49 A HA -0.258 4.062 4.320 0.000 0.000 0.217 49 A C 2.243 179.943 177.584 0.193 0.000 1.181 49 A CA 1.915 54.071 52.037 0.198 0.000 0.623 49 A CB -0.415 18.677 19.000 0.154 0.000 0.818 49 A HN 0.466 nan 8.150 nan 0.000 0.443 50 E N -1.374 118.872 120.200 0.077 0.000 2.107 50 E HA -0.207 4.143 4.350 0.000 0.000 0.191 50 E C 1.828 178.459 176.600 0.052 0.000 0.982 50 E CA 1.087 57.514 56.400 0.044 0.000 0.809 50 E CB -0.249 29.438 29.700 -0.022 0.000 0.756 50 E HN 0.776 nan 8.360 nan 0.000 0.459 51 H N -0.975 118.054 119.070 -0.068 0.000 2.290 51 H HA -0.179 4.377 4.556 0.000 0.000 0.298 51 H C 0.672 175.891 175.328 -0.181 0.000 1.087 51 H CA 2.178 58.144 56.048 -0.136 0.000 1.291 51 H CB -0.064 29.580 29.762 -0.196 0.000 1.369 51 H HN 0.225 nan 8.280 nan 0.000 0.492 52 Y N 1.496 121.933 120.300 0.228 0.000 2.583 52 Y HA 0.033 4.583 4.550 0.000 0.000 0.294 52 Y C 2.136 178.196 175.900 0.266 0.000 1.170 52 Y CA 0.234 58.474 58.100 0.233 0.000 1.265 52 Y CB -0.407 38.230 38.460 0.295 0.000 1.119 52 Y HN 0.519 nan 8.280 nan 0.000 0.522 53 Q N 0.669 120.622 119.800 0.255 0.000 2.133 53 Q HA -0.251 4.089 4.340 0.000 0.000 0.208 53 Q C 0.497 176.537 176.000 0.067 0.000 0.991 53 Q CA 2.155 58.050 55.803 0.153 0.000 0.867 53 Q CB -0.551 28.228 28.738 0.068 0.000 0.911 53 Q HN 0.475 nan 8.270 nan 0.000 0.417 54 D N 0.160 120.609 120.400 0.082 0.000 2.519 54 D HA 0.051 4.691 4.640 0.000 0.000 0.238 54 D C 0.809 177.141 176.300 0.052 0.000 1.192 54 D CA 0.051 54.075 54.000 0.039 0.000 0.835 54 D CB -0.019 40.803 40.800 0.037 0.000 0.975 54 D HN 0.469 nan 8.370 nan 0.000 0.490 55 L N -0.457 120.803 121.223 0.062 0.000 3.360 55 L HA 0.213 4.553 4.340 0.000 0.000 0.303 55 L C 2.175 178.924 176.870 -0.203 0.000 1.218 55 L CA -0.434 54.435 54.840 0.048 0.000 1.059 55 L CB 0.284 42.509 42.059 0.278 0.000 1.468 55 L HN 0.020 nan 8.230 nan 0.000 0.614 56 R N 0.864 121.032 120.500 -0.554 0.000 2.154 56 R HA -0.191 4.149 4.340 0.000 0.000 0.248 56 R C 1.718 177.595 176.300 -0.705 0.000 1.155 56 R CA 1.541 56.846 56.100 -1.327 0.000 0.979 56 R CB -0.483 29.319 30.300 -0.831 0.000 0.869 56 R HN 0.345 nan 8.270 nan 0.000 0.452 57 R N 0.958 121.231 120.500 -0.379 0.000 2.090 57 R HA 0.062 4.402 4.340 0.000 0.000 0.228 57 R C 0.341 176.499 176.300 -0.237 0.000 1.110 57 R CA 0.504 56.458 56.100 -0.243 0.000 0.973 57 R CB -0.085 30.118 30.300 -0.161 0.000 0.869 57 R HN 0.071 nan 8.270 nan 0.000 0.440 58 K N 1.657 121.866 120.400 -0.318 0.000 2.518 58 K HA -0.039 4.281 4.320 0.000 0.000 0.276 58 K C -1.651 174.702 176.600 -0.412 0.000 0.974 58 K CA -0.836 55.161 56.287 -0.483 0.000 0.986 58 K CB 0.106 31.976 32.500 -1.049 0.000 0.901 58 K HN 0.031 nan 8.250 nan 0.000 0.497 59 P HA -0.086 nan 4.420 nan 0.000 0.229 59 P C 0.871 178.156 177.300 -0.025 0.000 1.160 59 P CA 1.047 64.084 63.100 -0.105 0.000 0.777 59 P CB -0.000 31.693 31.700 -0.011 0.000 0.814 60 F N -3.074 116.922 119.950 0.076 0.000 2.776 60 F HA 0.187 4.714 4.527 0.000 0.000 0.300 60 F C 2.293 178.132 175.800 0.066 0.000 1.116 60 F CA -1.020 57.011 58.000 0.053 0.000 1.375 60 F CB -1.757 37.258 39.000 0.026 0.000 1.109 60 F HN -0.248 nan 8.300 nan 0.000 0.585 61 Y N 3.163 123.349 120.300 -0.192 0.000 2.102 61 Y HA -0.137 4.413 4.550 0.000 0.000 0.280 61 Y C -0.819 175.094 175.900 0.023 0.000 1.178 61 Y CA 2.156 60.212 58.100 -0.073 0.000 1.146 61 Y CB -1.728 36.637 38.460 -0.158 0.000 0.968 61 Y HN 0.029 nan 8.280 nan 0.000 0.504 62 P HA -0.149 nan 4.420 nan 0.000 0.217 62 P C 1.409 178.696 177.300 -0.022 0.000 1.150 62 P CA 2.410 65.509 63.100 -0.002 0.000 0.832 62 P CB -0.297 31.449 31.700 0.077 0.000 0.787 63 A N -0.588 122.258 122.820 0.044 0.000 1.898 63 A HA -0.156 4.164 4.320 0.000 0.000 0.216 63 A C 2.115 179.731 177.584 0.054 0.000 1.181 63 A CA 1.297 53.367 52.037 0.056 0.000 0.620 63 A CB -1.653 17.396 19.000 0.083 0.000 0.819 63 A HN 0.145 nan 8.150 nan 0.000 0.442 64 L N 0.093 121.342 121.223 0.043 0.000 2.012 64 L HA -0.152 4.188 4.340 0.000 0.000 0.210 64 L C 2.100 178.931 176.870 -0.065 0.000 1.073 64 L CA 1.755 56.597 54.840 0.004 0.000 0.748 64 L CB -0.395 41.629 42.059 -0.059 0.000 0.891 64 L HN 0.352 nan 8.230 nan 0.000 0.431 65 I N -0.585 119.872 120.570 -0.188 0.000 2.226 65 I HA -0.251 3.919 4.170 0.000 0.000 0.245 65 I C 2.707 178.779 176.117 -0.075 0.000 1.100 65 I CA 1.265 62.462 61.300 -0.171 0.000 1.374 65 I CB -1.218 36.613 38.000 -0.282 0.000 1.057 65 I HN 0.382 nan 8.210 nan 0.000 0.413 66 R N -0.294 120.184 120.500 -0.036 0.000 2.075 66 R HA -0.213 4.127 4.340 0.000 0.000 0.232 66 R C 2.419 178.733 176.300 0.023 0.000 1.126 66 R CA 1.460 57.559 56.100 -0.003 0.000 0.963 66 R CB -0.538 29.775 30.300 0.021 0.000 0.858 66 R HN 0.323 nan 8.270 nan 0.000 0.435 67 Y N 1.067 121.341 120.300 -0.043 0.000 2.145 67 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 67 Y C 2.096 177.985 175.900 -0.017 0.000 1.145 67 Y CA 1.493 59.573 58.100 -0.034 0.000 1.148 67 Y CB -0.264 38.170 38.460 -0.044 0.000 0.981 67 Y HN -0.087 nan 8.280 nan 0.000 0.507 68 M N 0.175 119.567 119.600 -0.347 0.000 2.446 68 M HA -0.116 4.364 4.480 0.000 0.000 0.263 68 M C 1.760 177.929 176.300 -0.218 0.000 1.066 68 M CA 1.738 56.828 55.300 -0.351 0.000 1.087 68 M CB -1.375 31.194 32.600 -0.052 0.000 1.406 68 M HN 0.542 nan 8.290 nan 0.000 0.459 69 S N -1.602 114.007 115.700 -0.152 0.000 2.568 69 S HA 0.079 4.549 4.470 0.000 0.000 0.232 69 S C 1.408 175.951 174.600 -0.096 0.000 0.975 69 S CA 0.211 58.352 58.200 -0.098 0.000 0.949 69 S CB -0.370 62.791 63.200 -0.065 0.000 0.829 69 S HN 0.448 nan 8.310 nan 0.000 0.479 70 S N 0.369 115.988 115.700 -0.135 0.000 2.562 70 S HA 0.495 4.965 4.470 0.000 0.000 0.221 70 S C 0.881 175.437 174.600 -0.073 0.000 0.975 70 S CA 0.195 58.348 58.200 -0.078 0.000 0.918 70 S CB -0.094 63.085 63.200 -0.035 0.000 0.772 70 S HN 0.856 nan 8.310 nan 0.000 0.531 71 G N 1.097 109.836 108.800 -0.102 0.000 2.559 71 G HA2 0.541 4.501 3.960 0.000 0.000 0.291 71 G HA3 0.541 4.501 3.960 0.000 0.000 0.291 71 G C -3.495 171.365 174.900 -0.067 0.000 1.424 71 G CA -1.221 43.838 45.100 -0.069 0.000 0.786 71 G HN 0.059 nan 8.290 nan 0.000 0.485 72 P HA 0.401 nan 4.420 nan 0.000 0.269 72 P C -0.623 176.654 177.300 -0.038 0.000 1.215 72 P CA -0.086 62.995 63.100 -0.032 0.000 0.780 72 P CB 1.847 33.535 31.700 -0.020 0.000 0.898 73 V N 2.719 122.618 119.914 -0.026 0.000 2.914 73 V HA 0.297 4.417 4.120 0.000 0.000 0.314 73 V C -0.126 175.942 176.094 -0.043 0.000 1.084 73 V CA -0.856 61.419 62.300 -0.042 0.000 0.963 73 V CB 2.631 34.434 31.823 -0.033 0.000 1.025 73 V HN 0.251 nan 8.190 nan 0.000 0.432 74 V N 3.747 123.625 119.914 -0.060 0.000 2.357 74 V HA 0.744 4.864 4.120 0.000 0.000 0.284 74 V C 0.278 176.317 176.094 -0.092 0.000 1.018 74 V CA -0.481 61.792 62.300 -0.045 0.000 0.841 74 V CB 1.423 33.239 31.823 -0.011 0.000 0.991 74 V HN 0.978 nan 8.190 nan 0.000 0.437 75 A N 6.965 129.730 122.820 -0.092 0.000 2.312 75 A HA 0.988 5.308 4.320 0.000 0.000 0.326 75 A C -0.477 177.181 177.584 0.124 0.000 1.172 75 A CA -0.496 51.472 52.037 -0.115 0.000 0.821 75 A CB 0.963 19.812 19.000 -0.252 0.000 1.166 75 A HN 0.821 nan 8.150 nan 0.000 0.493 76 M N 1.464 121.101 119.600 0.062 0.000 2.531 76 M HA 0.472 4.952 4.480 0.000 0.000 0.286 76 M C -1.415 174.730 176.300 -0.258 0.000 1.232 76 M CA -0.631 54.600 55.300 -0.116 0.000 0.877 76 M CB 2.586 35.047 32.600 -0.231 0.000 1.726 76 M HN 0.286 nan 8.290 nan 0.000 0.463 77 V N 1.075 120.659 119.914 -0.549 0.000 2.487 77 V HA 0.506 4.626 4.120 0.000 0.000 0.298 77 V C -1.632 174.117 176.094 -0.575 0.000 1.028 77 V CA -0.426 61.581 62.300 -0.487 0.000 0.860 77 V CB 1.565 33.022 31.823 -0.609 0.000 0.991 77 V HN 0.799 nan 8.190 nan 0.000 0.427 78 W N 2.331 123.447 121.300 -0.307 0.000 2.689 78 W HA 0.692 5.352 4.660 0.000 0.000 0.340 78 W C 0.068 176.412 176.519 -0.292 0.000 1.060 78 W CA -0.390 56.777 57.345 -0.297 0.000 1.218 78 W CB 1.584 30.828 29.460 -0.359 0.000 1.410 78 W HN 0.507 nan 8.180 nan 0.000 0.528 79 E N 1.459 121.667 120.200 0.013 0.000 2.266 79 E HA 0.736 5.086 4.350 0.000 0.000 0.268 79 E C -0.228 176.412 176.600 0.066 0.000 0.879 79 E CA -0.677 55.697 56.400 -0.043 0.000 0.762 79 E CB 1.879 31.505 29.700 -0.123 0.000 1.199 79 E HN 0.657 nan 8.360 nan 0.000 0.422 80 G N 1.730 110.575 108.800 0.075 0.000 2.328 80 G HA2 0.017 3.977 3.960 0.000 0.000 0.299 80 G HA3 0.017 3.977 3.960 0.000 0.000 0.299 80 G C -2.076 172.971 174.900 0.244 0.000 1.435 80 G CA -0.979 44.266 45.100 0.243 0.000 0.865 80 G HN 0.421 nan 8.290 nan 0.000 0.601 81 Y N 1.952 122.342 120.300 0.151 0.000 2.544 81 Y HA 0.240 4.790 4.550 0.000 0.000 0.330 81 Y C 1.552 177.532 175.900 0.134 0.000 1.136 81 Y CA 0.698 58.861 58.100 0.104 0.000 1.417 81 Y CB 0.139 38.649 38.460 0.084 0.000 1.229 81 Y HN 0.682 nan 8.280 nan 0.000 0.532 82 N N 2.660 121.230 118.700 -0.217 0.000 2.714 82 N HA -0.265 4.475 4.740 0.000 0.000 0.250 82 N C 1.165 176.627 175.510 -0.080 0.000 1.117 82 N CA 0.982 53.893 53.050 -0.232 0.000 0.719 82 N CB -1.358 36.920 38.487 -0.347 0.000 1.081 82 N HN 0.560 nan 8.380 nan 0.000 0.557 83 V N -0.108 119.749 119.914 -0.094 0.000 2.490 83 V HA -0.203 3.917 4.120 0.000 0.000 0.250 83 V C 2.082 178.038 176.094 -0.230 0.000 1.061 83 V CA 2.076 64.183 62.300 -0.322 0.000 1.064 83 V CB 0.025 31.539 31.823 -0.516 0.000 0.670 83 V HN 0.296 nan 8.190 nan 0.000 0.461 84 V N 1.764 121.598 119.914 -0.134 0.000 2.270 84 V HA -0.246 3.874 4.120 0.000 0.000 0.245 84 V C 2.651 178.703 176.094 -0.069 0.000 1.043 84 V CA 2.593 64.837 62.300 -0.094 0.000 1.014 84 V CB -0.876 30.908 31.823 -0.066 0.000 0.645 84 V HN 0.748 nan 8.190 nan 0.000 0.447 85 R N 1.402 121.864 120.500 -0.063 0.000 2.092 85 R HA -0.019 4.321 4.340 0.000 0.000 0.231 85 R C 2.197 178.479 176.300 -0.029 0.000 1.119 85 R CA 1.551 57.622 56.100 -0.047 0.000 0.970 85 R CB -0.803 29.465 30.300 -0.054 0.000 0.864 85 R HN 0.375 nan 8.270 nan 0.000 0.440 86 A N 1.252 124.066 122.820 -0.010 0.000 1.898 86 A HA -0.084 4.236 4.320 0.000 0.000 0.216 86 A C 2.245 179.853 177.584 0.040 0.000 1.181 86 A CA 1.698 53.763 52.037 0.047 0.000 0.620 86 A CB -0.543 18.577 19.000 0.199 0.000 0.819 86 A HN 0.407 nan 8.150 nan 0.000 0.442 87 S N -0.655 115.060 115.700 0.026 0.000 2.383 87 S HA -0.092 4.378 4.470 0.000 0.000 0.227 87 S C 2.114 176.733 174.600 0.033 0.000 1.026 87 S CA 0.806 59.053 58.200 0.078 0.000 0.981 87 S CB -0.268 62.997 63.200 0.109 0.000 0.818 87 S HN 0.493 nan 8.310 nan 0.000 0.472 88 R N 1.215 121.712 120.500 -0.006 0.000 2.075 88 R HA 0.049 4.389 4.340 0.000 0.000 0.232 88 R C 2.463 178.755 176.300 -0.014 0.000 1.126 88 R CA 1.266 57.355 56.100 -0.020 0.000 0.963 88 R CB -0.690 29.591 30.300 -0.032 0.000 0.858 88 R HN 0.430 nan 8.270 nan 0.000 0.435 89 A N 0.582 123.392 122.820 -0.017 0.000 1.968 89 A HA -0.095 4.225 4.320 0.000 0.000 0.217 89 A C 2.147 179.714 177.584 -0.029 0.000 1.169 89 A CA 1.030 53.055 52.037 -0.020 0.000 0.638 89 A CB -0.284 18.703 19.000 -0.023 0.000 0.812 89 A HN 0.182 nan 8.150 nan 0.000 0.446 90 M N -0.190 119.382 119.600 -0.047 0.000 2.319 90 M HA -0.018 4.462 4.480 0.000 0.000 0.265 90 M C 2.038 178.311 176.300 -0.045 0.000 1.068 90 M CA 1.362 56.608 55.300 -0.090 0.000 1.118 90 M CB -0.414 32.059 32.600 -0.213 0.000 1.395 90 M HN 0.711 nan 8.290 nan 0.000 0.435 91 I N -2.304 118.267 120.570 0.002 0.000 2.480 91 I HA 0.316 4.486 4.170 0.000 0.000 0.251 91 I C 1.072 177.218 176.117 0.048 0.000 1.124 91 I CA 0.525 61.852 61.300 0.044 0.000 1.444 91 I CB -0.702 37.336 38.000 0.065 0.000 1.098 91 I HN 0.283 nan 8.210 nan 0.000 0.428 92 G N 1.284 110.105 108.800 0.035 0.000 2.712 92 G HA2 -0.229 3.731 3.960 0.000 0.000 0.683 92 G HA3 -0.229 3.731 3.960 0.000 0.000 0.683 92 G C -0.413 174.540 174.900 0.088 0.000 1.320 92 G CA -0.122 45.013 45.100 0.059 0.000 0.847 92 G HN 0.735 nan 8.290 nan 0.000 0.553 93 H N 0.670 119.747 119.070 0.013 0.000 3.038 93 H HA 0.111 4.667 4.556 0.000 0.000 0.338 93 H C 2.278 177.622 175.328 0.028 0.000 1.041 93 H CA 1.417 57.475 56.048 0.017 0.000 1.394 93 H CB 0.464 30.231 29.762 0.007 0.000 1.357 93 H HN 0.630 nan 8.280 nan 0.000 0.600 94 T N 2.685 117.213 114.554 -0.043 0.000 2.653 94 T HA -0.240 4.110 4.350 0.000 0.000 0.268 94 T C 0.654 175.488 174.700 0.223 0.000 1.035 94 T CA 1.711 63.858 62.100 0.078 0.000 1.154 94 T CB -0.189 68.671 68.868 -0.015 0.000 0.862 94 T HN 0.553 nan 8.240 nan 0.000 0.441 95 D N 1.108 121.796 120.400 0.480 0.000 2.374 95 D HA 0.230 4.870 4.640 0.000 0.000 0.240 95 D C 0.893 177.256 176.300 0.105 0.000 1.229 95 D CA -0.083 54.038 54.000 0.201 0.000 0.895 95 D CB 0.620 41.461 40.800 0.069 0.000 1.046 95 D HN 0.052 nan 8.370 nan 0.000 0.498 96 S N 2.723 118.471 115.700 0.080 0.000 2.387 96 S HA -0.223 4.247 4.470 0.000 0.000 0.230 96 S C 1.997 176.589 174.600 -0.014 0.000 1.035 96 S CA 1.206 59.436 58.200 0.050 0.000 1.014 96 S CB -0.089 63.148 63.200 0.062 0.000 0.836 96 S HN 0.688 nan 8.310 nan 0.000 0.466 97 A N 1.042 123.831 122.820 -0.051 0.000 2.019 97 A HA -0.105 4.215 4.320 0.000 0.000 0.219 97 A C 1.933 179.459 177.584 -0.098 0.000 1.164 97 A CA 1.261 53.248 52.037 -0.082 0.000 0.644 97 A CB -0.306 18.636 19.000 -0.097 0.000 0.805 97 A HN 0.545 nan 8.150 nan 0.000 0.449 98 E N -0.739 119.378 120.200 -0.139 0.000 2.472 98 E HA 0.319 4.669 4.350 0.000 0.000 0.196 98 E C 0.639 177.151 176.600 -0.147 0.000 1.033 98 E CA 0.046 56.325 56.400 -0.203 0.000 0.886 98 E CB 0.213 29.664 29.700 -0.416 0.000 0.944 98 E HN 0.592 nan 8.360 nan 0.000 0.492 99 A N 1.419 124.202 122.820 -0.061 0.000 2.445 99 A HA 0.459 4.779 4.320 0.000 0.000 0.242 99 A C 0.295 177.868 177.584 -0.018 0.000 1.075 99 A CA 0.029 52.073 52.037 0.013 0.000 0.777 99 A CB 0.327 19.359 19.000 0.054 0.000 1.013 99 A HN 0.204 nan 8.150 nan 0.000 0.493 100 A N 3.458 126.273 122.820 -0.009 0.000 2.425 100 A HA 0.576 4.896 4.320 0.000 0.000 0.249 100 A C -2.359 175.200 177.584 -0.043 0.000 1.084 100 A CA -1.294 50.726 52.037 -0.028 0.000 0.781 100 A CB -0.468 18.520 19.000 -0.020 0.000 1.019 100 A HN 0.626 nan 8.150 nan 0.000 0.490 101 P HA 0.312 nan 4.420 nan 0.000 0.268 101 P C 1.092 178.346 177.300 -0.077 0.000 1.205 101 P CA 1.737 64.791 63.100 -0.078 0.000 0.771 101 P CB 0.865 32.521 31.700 -0.073 0.000 0.858 102 G N 1.161 109.900 108.800 -0.101 0.000 2.313 102 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 102 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 102 G C 0.416 175.266 174.900 -0.085 0.000 1.023 102 G CA 0.234 45.278 45.100 -0.093 0.000 0.626 102 G HN 0.795 nan 8.290 nan 0.000 0.503 103 T N -0.430 114.085 114.554 -0.064 0.000 2.849 103 T HA 0.684 5.034 4.350 0.000 0.000 0.284 103 T C 1.749 176.438 174.700 -0.019 0.000 1.004 103 T CA 0.000 62.078 62.100 -0.037 0.000 1.021 103 T CB 1.477 70.341 68.868 -0.007 0.000 1.013 103 T HN 0.268 nan 8.240 nan 0.000 0.527 104 I N 0.477 121.073 120.570 0.043 0.000 2.202 104 I HA -0.128 4.042 4.170 0.000 0.000 0.242 104 I C 3.055 179.300 176.117 0.214 0.000 1.091 104 I CA 1.250 62.657 61.300 0.178 0.000 1.368 104 I CB -0.316 37.807 38.000 0.206 0.000 1.058 104 I HN 0.661 nan 8.210 nan 0.000 0.410 105 R N 0.560 121.145 120.500 0.140 0.000 2.092 105 R HA -0.053 4.287 4.340 0.000 0.000 0.231 105 R C 2.395 178.737 176.300 0.070 0.000 1.119 105 R CA 1.239 57.420 56.100 0.136 0.000 0.970 105 R CB -0.644 29.727 30.300 0.118 0.000 0.864 105 R HN 0.417 nan 8.270 nan 0.000 0.440 106 G N 0.882 109.693 108.800 0.017 0.000 2.448 106 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 106 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 106 G C 0.769 175.605 174.900 -0.107 0.000 1.127 106 G CA 0.864 45.942 45.100 -0.037 0.000 0.766 106 G HN 0.222 nan 8.290 nan 0.000 0.552 107 D N -0.792 119.486 120.400 -0.203 0.000 2.355 107 D HA 0.136 4.776 4.640 0.000 0.000 0.206 107 D C 1.408 177.393 176.300 -0.524 0.000 1.010 107 D CA 0.218 53.948 54.000 -0.451 0.000 0.875 107 D CB 0.110 40.432 40.800 -0.797 0.000 0.966 107 D HN 0.458 nan 8.370 nan 0.000 0.512 108 F N -0.466 119.495 119.950 0.018 0.000 2.752 108 F HA 0.233 4.760 4.527 0.000 0.000 0.310 108 F C 1.036 176.861 175.800 0.042 0.000 1.097 108 F CA -0.245 57.774 58.000 0.031 0.000 1.238 108 F CB 0.956 39.982 39.000 0.043 0.000 1.061 108 F HN -0.282 nan 8.300 nan 0.000 0.591 109 S N -0.774 115.042 115.700 0.194 0.000 2.632 109 S HA 0.635 5.105 4.470 0.000 0.000 0.289 109 S C -0.270 174.357 174.600 0.045 0.000 1.115 109 S CA -0.382 57.907 58.200 0.147 0.000 0.889 109 S CB 2.065 65.370 63.200 0.175 0.000 1.116 109 S HN -0.154 nan 8.310 nan 0.000 0.486 110 V N 2.969 122.869 119.914 -0.024 0.000 3.372 110 V HA 0.387 4.507 4.120 0.000 0.000 0.304 110 V C -0.551 175.361 176.094 -0.303 0.000 1.530 110 V CA -0.026 62.169 62.300 -0.175 0.000 1.080 110 V CB -0.213 31.470 31.823 -0.233 0.000 0.929 110 V HN 0.845 nan 8.190 nan 0.000 0.455 111 H N -1.115 117.958 119.070 0.004 0.000 2.630 111 H HA 0.489 5.045 4.556 0.000 0.000 0.343 111 H C 0.678 175.998 175.328 -0.014 0.000 1.232 111 H CA -0.286 55.750 56.048 -0.020 0.000 1.294 111 H CB 2.390 32.128 29.762 -0.041 0.000 1.746 111 H HN 0.029 nan 8.280 nan 0.000 0.593 112 I N -0.094 120.539 120.570 0.105 0.000 2.900 112 I HA -0.151 4.019 4.170 0.000 0.000 0.251 112 I C 2.335 178.448 176.117 -0.007 0.000 1.102 112 I CA 0.870 62.187 61.300 0.028 0.000 1.457 112 I CB -0.170 37.812 38.000 -0.031 0.000 1.285 112 I HN 0.473 nan 8.210 nan 0.000 0.459 113 S N 1.003 116.651 115.700 -0.087 0.000 2.414 113 S HA 0.001 4.471 4.470 0.000 0.000 0.227 113 S C 1.441 176.003 174.600 -0.063 0.000 1.022 113 S CA 0.289 58.419 58.200 -0.118 0.000 0.958 113 S CB -0.279 62.767 63.200 -0.258 0.000 0.797 113 S HN 0.275 nan 8.310 nan 0.000 0.493 114 R N 3.003 123.435 120.500 -0.113 0.000 4.071 114 R HA 0.266 4.606 4.340 0.000 0.000 0.220 114 R C -0.426 175.944 176.300 0.116 0.000 1.614 114 R CA -0.076 56.012 56.100 -0.021 0.000 1.505 114 R CB -0.263 29.922 30.300 -0.192 0.000 1.384 114 R HN 0.574 nan 8.270 nan 0.000 0.758 115 N N 0.024 118.810 118.700 0.143 0.000 2.380 115 N HA 0.014 4.754 4.740 0.000 0.000 0.255 115 N C 0.659 176.265 175.510 0.160 0.000 1.158 115 N CA -0.479 52.662 53.050 0.152 0.000 0.878 115 N CB 0.336 38.905 38.487 0.137 0.000 1.138 115 N HN 0.078 nan 8.380 nan 0.000 0.509 116 V N -1.094 118.914 119.914 0.157 0.000 0.439 116 V HA -0.342 3.778 4.120 0.000 0.000 0.091 116 V C 0.583 176.750 176.094 0.122 0.000 2.586 116 V CA 2.303 64.680 62.300 0.128 0.000 3.733 116 V CB -1.584 30.313 31.823 0.123 0.000 1.009 116 V HN 0.662 nan 8.190 nan 0.000 1.056 117 I N -1.765 118.893 120.570 0.146 0.000 3.006 117 I HA 0.713 4.883 4.170 0.000 0.000 0.306 117 I C -0.865 175.358 176.117 0.177 0.000 1.250 117 I CA -0.801 60.586 61.300 0.144 0.000 0.996 117 I CB 2.439 40.527 38.000 0.146 0.000 1.261 117 I HN 0.410 nan 8.210 nan 0.000 0.442 118 H N 4.964 124.079 119.070 0.075 0.000 2.690 118 H HA 0.884 5.440 4.556 0.000 0.000 0.368 118 H C -1.597 173.763 175.328 0.053 0.000 1.150 118 H CA -0.233 55.867 56.048 0.087 0.000 1.174 118 H CB 2.030 31.843 29.762 0.086 0.000 1.684 118 H HN 0.745 nan 8.280 nan 0.000 0.538 119 A N 2.894 125.184 122.820 -0.883 0.000 2.488 119 A HA 0.480 4.800 4.320 0.000 0.000 0.298 119 A C -0.748 176.496 177.584 -0.567 0.000 1.044 119 A CA -0.717 51.012 52.037 -0.513 0.000 0.693 119 A CB 1.278 20.182 19.000 -0.161 0.000 1.272 119 A HN 0.740 nan 8.150 nan 0.000 0.402 120 S N 1.388 116.952 115.700 -0.225 0.000 2.558 120 S HA 0.096 4.566 4.470 0.000 0.000 0.293 120 S C 0.863 175.421 174.600 -0.070 0.000 1.292 120 S CA 0.791 58.963 58.200 -0.047 0.000 1.063 120 S CB 0.433 63.644 63.200 0.017 0.000 0.831 120 S HN 0.822 nan 8.310 nan 0.000 0.499 121 D N 0.187 120.571 120.400 -0.027 0.000 2.339 121 D HA 0.055 4.695 4.640 0.000 0.000 0.217 121 D C 0.412 176.702 176.300 -0.016 0.000 1.050 121 D CA 0.051 54.036 54.000 -0.025 0.000 0.856 121 D CB -0.017 40.782 40.800 -0.002 0.000 0.922 121 D HN 0.419 nan 8.370 nan 0.000 0.518 122 S N -2.025 113.669 115.700 -0.011 0.000 2.567 122 S HA 0.296 4.766 4.470 0.000 0.000 0.270 122 S C 0.624 175.218 174.600 -0.009 0.000 1.152 122 S CA -0.442 57.752 58.200 -0.011 0.000 0.835 122 S CB 1.315 64.513 63.200 -0.003 0.000 1.115 122 S HN -0.205 nan 8.310 nan 0.000 0.459 123 V N 1.753 121.661 119.914 -0.011 0.000 2.282 123 V HA -0.206 3.914 4.120 0.000 0.000 0.249 123 V C 2.521 178.616 176.094 0.002 0.000 1.057 123 V CA 2.737 65.032 62.300 -0.009 0.000 1.032 123 V CB -1.341 30.477 31.823 -0.008 0.000 0.645 123 V HN 0.950 nan 8.190 nan 0.000 0.447 124 E N 0.889 121.092 120.200 0.004 0.000 2.038 124 E HA -0.137 4.213 4.350 0.000 0.000 0.195 124 E C 2.339 178.949 176.600 0.016 0.000 1.000 124 E CA 1.455 57.861 56.400 0.010 0.000 0.803 124 E CB -0.953 28.752 29.700 0.008 0.000 0.750 124 E HN 0.572 nan 8.360 nan 0.000 0.448 125 G N 0.675 109.484 108.800 0.015 0.000 2.450 125 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 125 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 125 G C 1.667 176.593 174.900 0.042 0.000 1.130 125 G CA 0.923 46.037 45.100 0.022 0.000 0.760 125 G HN 0.384 nan 8.290 nan 0.000 0.557 126 A N 0.421 123.262 122.820 0.035 0.000 1.898 126 A HA -0.056 4.264 4.320 0.000 0.000 0.216 126 A C 2.327 179.944 177.584 0.055 0.000 1.181 126 A CA 1.855 53.919 52.037 0.045 0.000 0.620 126 A CB -0.399 18.607 19.000 0.011 0.000 0.819 126 A HN 0.445 nan 8.150 nan 0.000 0.442 127 Q N -0.948 118.875 119.800 0.038 0.000 2.084 127 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 127 Q C 2.389 178.426 176.000 0.062 0.000 0.978 127 Q CA 1.714 57.541 55.803 0.040 0.000 0.844 127 Q CB -0.218 28.536 28.738 0.025 0.000 0.898 127 Q HN 0.698 nan 8.270 nan 0.000 0.426 128 R N 1.064 121.599 120.500 0.059 0.000 2.073 128 R HA -0.176 4.164 4.340 0.000 0.000 0.234 128 R C 1.839 178.210 176.300 0.119 0.000 1.134 128 R CA 1.698 57.838 56.100 0.066 0.000 0.952 128 R CB 0.035 30.359 30.300 0.041 0.000 0.850 128 R HN 0.286 nan 8.270 nan 0.000 0.433 129 E N 0.211 120.505 120.200 0.157 0.000 2.077 129 E HA -0.185 4.165 4.350 0.000 0.000 0.193 129 E C 2.079 178.920 176.600 0.401 0.000 0.989 129 E CA 1.462 58.047 56.400 0.309 0.000 0.800 129 E CB -0.122 29.760 29.700 0.303 0.000 0.746 129 E HN 0.418 nan 8.360 nan 0.000 0.452 130 I N 1.299 122.030 120.570 0.268 0.000 2.226 130 I HA -0.312 3.858 4.170 0.000 0.000 0.245 130 I C 2.410 178.711 176.117 0.307 0.000 1.100 130 I CA 1.303 62.778 61.300 0.291 0.000 1.374 130 I CB -0.226 37.845 38.000 0.118 0.000 1.057 130 I HN 0.114 nan 8.210 nan 0.000 0.413 131 Q N 0.010 119.926 119.800 0.193 0.000 2.167 131 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 131 Q C 2.248 178.325 176.000 0.127 0.000 0.970 131 Q CA 1.204 57.092 55.803 0.141 0.000 0.855 131 Q CB -0.189 28.599 28.738 0.083 0.000 0.911 131 Q HN 0.403 nan 8.270 nan 0.000 0.438 132 L N -0.823 120.482 121.223 0.137 0.000 2.056 132 L HA -0.092 4.248 4.340 0.000 0.000 0.207 132 L C 1.315 178.129 176.870 -0.094 0.000 1.078 132 L CA 1.769 56.615 54.840 0.010 0.000 0.749 132 L CB -0.286 41.775 42.059 0.003 0.000 0.901 132 L HN 0.210 nan 8.230 nan 0.000 0.433 133 W N -1.763 119.535 121.300 -0.003 0.000 2.812 133 W HA 0.210 4.870 4.660 0.000 0.000 0.263 133 W C 0.297 176.571 176.519 -0.407 0.000 1.284 133 W CA -0.204 57.022 57.345 -0.199 0.000 1.430 133 W CB 0.004 29.333 29.460 -0.218 0.000 1.088 133 W HN -0.126 nan 8.180 nan 0.000 0.623 134 F N 0.340 120.394 119.950 0.172 0.000 2.563 134 F HA 0.375 4.902 4.527 0.000 0.000 0.316 134 F C 0.363 176.189 175.800 0.044 0.000 1.076 134 F CA -1.263 56.791 58.000 0.090 0.000 0.921 134 F CB 1.264 40.306 39.000 0.070 0.000 1.209 134 F HN -0.440 nan 8.300 nan 0.000 0.462 135 Q N 0.556 120.487 119.800 0.218 0.000 2.227 135 Q HA 0.269 4.609 4.340 0.000 0.000 0.245 135 Q C 0.851 176.932 176.000 0.136 0.000 0.926 135 Q CA -0.453 55.425 55.803 0.126 0.000 0.895 135 Q CB 1.688 30.471 28.738 0.075 0.000 1.230 135 Q HN 0.727 nan 8.270 nan 0.000 0.450 136 S N 0.541 116.291 115.700 0.084 0.000 2.402 136 S HA -0.179 4.291 4.470 0.000 0.000 0.233 136 S C 1.718 176.348 174.600 0.051 0.000 1.030 136 S CA 1.719 59.954 58.200 0.058 0.000 1.003 136 S CB -0.143 63.079 63.200 0.038 0.000 0.813 136 S HN 0.770 nan 8.310 nan 0.000 0.477 137 S N 1.259 116.992 115.700 0.055 0.000 2.507 137 S HA -0.011 4.459 4.470 0.000 0.000 0.235 137 S C 1.208 175.844 174.600 0.060 0.000 0.988 137 S CA 0.513 58.742 58.200 0.048 0.000 0.944 137 S CB -0.318 62.906 63.200 0.040 0.000 0.762 137 S HN 0.613 nan 8.310 nan 0.000 0.526 138 E N 0.682 120.940 120.200 0.096 0.000 2.474 138 E HA 0.238 4.588 4.350 0.000 0.000 0.194 138 E C -0.194 176.439 176.600 0.055 0.000 1.041 138 E CA -0.034 56.442 56.400 0.126 0.000 0.874 138 E CB 0.039 29.904 29.700 0.275 0.000 0.914 138 E HN 0.525 nan 8.360 nan 0.000 0.498 139 L N 2.149 123.373 121.223 0.001 0.000 2.292 139 L HA 0.290 4.630 4.340 0.000 0.000 0.284 139 L C -0.104 176.755 176.870 -0.019 0.000 1.065 139 L CA -0.984 53.806 54.840 -0.082 0.000 0.806 139 L CB 1.332 43.321 42.059 -0.117 0.000 1.175 139 L HN -0.103 nan 8.230 nan 0.000 0.431 140 V N 0.319 120.235 119.914 0.004 0.000 2.350 140 V HA 0.515 4.635 4.120 0.000 0.000 0.285 140 V C 0.192 176.385 176.094 0.164 0.000 1.014 140 V CA -0.537 61.818 62.300 0.092 0.000 0.831 140 V CB 1.205 33.109 31.823 0.135 0.000 1.000 140 V HN 0.789 nan 8.190 nan 0.000 0.433 141 S N 5.020 120.800 115.700 0.133 0.000 2.513 141 S HA 0.642 5.112 4.470 0.000 0.000 0.276 141 S C -0.392 174.401 174.600 0.323 0.000 1.254 141 S CA -0.617 57.664 58.200 0.137 0.000 1.053 141 S CB 0.563 63.796 63.200 0.055 0.000 0.958 141 S HN 0.790 nan 8.310 nan 0.000 0.491 142 W N 0.000 121.291 121.300 -0.016 0.000 2.388 142 W HA 0.000 4.660 4.660 0.000 0.000 0.303 142 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 142 W CB 0.000 29.461 29.460 0.002 0.000 1.126 142 W HN 0.000 nan 8.180 nan 0.000 0.535