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 3i1p_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVVKCKPTSP GRRHVVKVVN PELHKGKPFA PLLEKNSKSG GRNNNGRITT DATA SEQUENCE RHIGGGHKQA YRIVDFKRNK DGIPAVVERL EYDPNRSANI ALVLYKDGER DATA SEQUENCE RYILAPKGLK AGDQIQSGVD AAIKPGNTLP MRNIPVGSTV HNVEMKPGKG DATA SEQUENCE GQLARSAGTY VQIVARDGAY VTLRLRSGEM RKVEADCRAT LGEVGNAEHM DATA SEQUENCE LRVLGKAGAA RWRGVRPTVR GTAMNPVDHP HGGGEGRNFG KHPVTPWGVQ DATA SEQUENCE TKGKKTRSNK RTDKFIVRRR S 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 V N -1.684 118.224 119.914 -0.011 0.000 4.822 2 V HA 0.653 4.773 4.120 -0.000 0.000 0.163 2 V C 0.331 176.419 176.094 -0.010 0.000 0.972 2 V CA 0.300 62.594 62.300 -0.010 0.000 1.430 2 V CB -0.315 31.503 31.823 -0.007 0.000 2.168 2 V HN 1.893 nan 8.190 nan 0.000 0.434 3 V N 1.142 121.051 119.914 -0.007 0.000 3.288 3 V HA -0.128 3.992 4.120 -0.000 0.000 0.473 3 V C -0.236 175.856 176.094 -0.003 0.000 0.682 3 V CA -0.043 62.253 62.300 -0.006 0.000 2.015 3 V CB -1.002 30.817 31.823 -0.007 0.000 2.472 3 V HN 0.822 nan 8.190 nan 0.000 0.499 4 K N 3.090 123.488 120.400 -0.004 0.000 2.760 4 K HA 0.845 5.165 4.320 -0.000 0.000 0.285 4 K C -0.410 176.190 176.600 -0.000 0.000 1.016 4 K CA -0.080 56.206 56.287 -0.002 0.000 1.087 4 K CB 0.772 33.267 32.500 -0.009 0.000 1.427 4 K HN 0.758 nan 8.250 nan 0.000 0.524 5 C N 1.140 120.438 119.300 -0.004 0.000 2.516 5 C HA 0.306 4.766 4.460 -0.000 0.000 0.338 5 C C -0.743 174.238 174.990 -0.014 0.000 1.132 5 C CA -1.474 57.544 59.018 -0.001 0.000 1.310 5 C CB 0.757 28.506 27.740 0.015 0.000 1.898 5 C HN 0.626 nan 8.230 nan 0.000 0.452 6 K N 2.003 122.395 120.400 -0.013 0.000 2.518 6 K HA 0.072 4.392 4.320 -0.000 0.000 0.276 6 K C -2.317 174.270 176.600 -0.022 0.000 0.974 6 K CA -0.362 55.913 56.287 -0.020 0.000 0.986 6 K CB 0.188 32.681 32.500 -0.012 0.000 0.901 6 K HN 0.356 nan 8.250 nan 0.000 0.497 7 P HA 0.004 nan 4.420 nan 0.000 0.231 7 P C -0.002 177.290 177.300 -0.015 0.000 1.756 7 P CA 0.201 63.280 63.100 -0.035 0.000 0.990 7 P CB -0.486 31.183 31.700 -0.052 0.000 1.973 8 T N -2.002 112.550 114.554 -0.003 0.000 3.287 8 T HA 0.382 4.732 4.350 -0.000 0.000 0.253 8 T C 0.033 174.740 174.700 0.012 0.000 0.975 8 T CA -0.360 61.742 62.100 0.004 0.000 0.912 8 T CB -0.999 67.874 68.868 0.008 0.000 1.071 8 T HN 0.248 nan 8.240 nan 0.000 0.578 9 S N -0.729 114.977 115.700 0.011 0.000 2.915 9 S HA 0.211 4.681 4.470 -0.000 0.000 0.274 9 S C -3.545 171.069 174.600 0.023 0.000 0.746 9 S CA -1.438 56.774 58.200 0.020 0.000 0.796 9 S CB -0.433 62.784 63.200 0.029 0.000 1.004 9 S HN 0.139 nan 8.310 nan 0.000 0.549 10 P HA 0.384 nan 4.420 nan 0.000 0.264 10 P C 1.233 178.558 177.300 0.042 0.000 1.183 10 P CA 1.746 64.869 63.100 0.040 0.000 0.763 10 P CB -0.043 31.677 31.700 0.034 0.000 0.807 11 G N 2.345 111.180 108.800 0.058 0.000 2.141 11 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.231 11 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.231 11 G C 0.937 175.869 174.900 0.054 0.000 0.984 11 G CA -0.145 44.979 45.100 0.040 0.000 0.660 11 G HN 0.557 nan 8.290 nan 0.000 0.525 12 R N -0.698 119.835 120.500 0.055 0.000 3.059 12 R HA 0.224 4.564 4.340 -0.000 0.000 0.161 12 R C 2.307 178.615 176.300 0.014 0.000 0.758 12 R CA 0.648 56.775 56.100 0.044 0.000 1.064 12 R CB -0.555 29.766 30.300 0.036 0.000 1.538 12 R HN 0.365 nan 8.270 nan 0.000 0.574 13 R N 0.682 121.166 120.500 -0.027 0.000 2.208 13 R HA -0.218 4.122 4.340 -0.000 0.000 0.262 13 R C 1.196 177.354 176.300 -0.237 0.000 1.166 13 R CA 2.172 58.183 56.100 -0.149 0.000 0.987 13 R CB -0.383 29.787 30.300 -0.217 0.000 0.887 13 R HN 0.356 nan 8.270 nan 0.000 0.459 14 H N -0.909 118.158 119.070 -0.005 0.000 2.639 14 H HA 0.189 4.745 4.556 -0.000 0.000 0.267 14 H C 0.203 175.526 175.328 -0.009 0.000 0.958 14 H CA 0.354 56.396 56.048 -0.010 0.000 1.221 14 H CB 0.417 30.168 29.762 -0.017 0.000 1.446 14 H HN -0.002 nan 8.280 nan 0.000 0.512 15 V N 2.708 122.680 119.914 0.097 0.000 2.617 15 V HA -0.060 4.060 4.120 -0.000 0.000 0.304 15 V C 0.506 176.626 176.094 0.043 0.000 1.040 15 V CA 0.369 62.709 62.300 0.065 0.000 1.149 15 V CB 1.170 33.034 31.823 0.068 0.000 0.914 15 V HN -0.021 nan 8.190 nan 0.000 0.487 16 V N 5.874 125.807 119.914 0.032 0.000 2.327 16 V HA 0.337 4.457 4.120 -0.000 0.000 0.272 16 V C 0.160 176.258 176.094 0.006 0.000 1.019 16 V CA -0.768 61.541 62.300 0.015 0.000 0.814 16 V CB 1.238 33.066 31.823 0.008 0.000 1.040 16 V HN 0.764 nan 8.190 nan 0.000 0.440 17 K N 2.754 123.161 120.400 0.011 0.000 2.172 17 K HA 0.542 4.862 4.320 -0.000 0.000 0.276 17 K C -0.815 175.778 176.600 -0.012 0.000 1.013 17 K CA -0.294 55.996 56.287 0.006 0.000 0.913 17 K CB 2.030 34.542 32.500 0.020 0.000 1.055 17 K HN 0.437 nan 8.250 nan 0.000 0.461 18 V N 4.817 124.715 119.914 -0.027 0.000 2.394 18 V HA 0.338 4.458 4.120 -0.000 0.000 0.282 18 V C -0.832 175.236 176.094 -0.043 0.000 1.031 18 V CA -0.482 61.799 62.300 -0.032 0.000 0.881 18 V CB 1.469 33.271 31.823 -0.034 0.000 0.982 18 V HN 0.422 nan 8.190 nan 0.000 0.451 19 V N 7.339 127.233 119.914 -0.034 0.000 2.260 19 V HA 0.328 4.448 4.120 -0.000 0.000 0.263 19 V C 0.433 176.506 176.094 -0.035 0.000 1.036 19 V CA -0.579 61.699 62.300 -0.037 0.000 0.874 19 V CB 0.208 32.015 31.823 -0.026 0.000 1.116 19 V HN 0.942 nan 8.190 nan 0.000 0.454 20 N N 6.133 124.806 118.700 -0.045 0.000 2.429 20 N HA 0.112 4.852 4.740 -0.000 0.000 0.271 20 N C -1.769 173.725 175.510 -0.028 0.000 1.272 20 N CA -0.708 52.321 53.050 -0.034 0.000 0.921 20 N CB 1.197 39.660 38.487 -0.039 0.000 1.128 20 N HN 0.431 nan 8.380 nan 0.000 0.481 21 P HA 0.094 nan 4.420 nan 0.000 0.274 21 P C 0.275 177.560 177.300 -0.024 0.000 1.352 21 P CA 0.361 63.447 63.100 -0.023 0.000 0.947 21 P CB 0.436 32.122 31.700 -0.023 0.000 1.437 22 E N -0.425 119.764 120.200 -0.018 0.000 2.478 22 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 22 E C 0.405 177.001 176.600 -0.006 0.000 1.045 22 E CA -0.118 56.272 56.400 -0.016 0.000 0.868 22 E CB -0.004 29.690 29.700 -0.010 0.000 0.885 22 E HN 0.038 nan 8.360 nan 0.000 0.505 23 L N 0.782 122.007 121.223 0.003 0.000 2.475 23 L HA 0.094 4.434 4.340 -0.000 0.000 0.250 23 L C 1.033 177.930 176.870 0.044 0.000 1.224 23 L CA 0.440 55.302 54.840 0.038 0.000 0.821 23 L CB 0.176 42.261 42.059 0.043 0.000 1.141 23 L HN 0.161 nan 8.230 nan 0.000 0.494 24 H N 0.152 119.234 119.070 0.020 0.000 2.683 24 H HA 0.354 4.910 4.556 -0.000 0.000 0.276 24 H C 0.090 175.435 175.328 0.028 0.000 1.564 24 H CA -0.202 55.861 56.048 0.025 0.000 1.590 24 H CB 1.447 31.229 29.762 0.034 0.000 1.692 24 H HN 0.367 nan 8.280 nan 0.000 0.871 25 K N -0.598 120.094 120.400 0.487 0.000 2.509 25 K HA 0.192 4.512 4.320 -0.000 0.000 0.205 25 K C 1.010 177.734 176.600 0.207 0.000 1.336 25 K CA 0.284 56.722 56.287 0.251 0.000 0.912 25 K CB -0.145 32.446 32.500 0.151 0.000 1.568 25 K HN 0.585 nan 8.250 nan 0.000 0.475 26 G N 2.030 110.969 108.800 0.232 0.000 2.616 26 G HA2 0.171 4.130 3.960 -0.000 0.000 0.268 26 G HA3 0.171 4.130 3.960 -0.000 0.000 0.268 26 G C -0.513 174.412 174.900 0.042 0.000 1.213 26 G CA -0.387 44.771 45.100 0.096 0.000 0.926 26 G HN 0.052 nan 8.290 nan 0.000 0.523 27 K N 1.401 121.823 120.400 0.037 0.000 2.586 27 K HA -0.040 4.280 4.320 -0.000 0.000 0.280 27 K C -1.100 175.527 176.600 0.045 0.000 0.972 27 K CA -0.402 55.908 56.287 0.038 0.000 1.040 27 K CB 0.472 32.988 32.500 0.028 0.000 0.870 27 K HN 0.316 nan 8.250 nan 0.000 0.497 28 P HA -0.149 nan 4.420 nan 0.000 0.201 28 P C -0.198 177.272 177.300 0.284 0.000 0.995 28 P CA 1.196 64.395 63.100 0.164 0.000 0.866 28 P CB 0.151 31.965 31.700 0.190 0.000 0.652 29 F N -1.823 118.160 119.950 0.055 0.000 3.287 29 F HA 0.536 5.063 4.527 -0.000 0.000 0.379 29 F C 1.011 176.788 175.800 -0.038 0.000 1.268 29 F CA -0.731 57.251 58.000 -0.030 0.000 1.220 29 F CB 0.473 39.399 39.000 -0.124 0.000 1.687 29 F HN 0.182 nan 8.300 nan 0.000 0.648 30 A N 5.138 127.793 122.820 -0.275 0.000 1.929 30 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 30 A C -0.714 176.738 177.584 -0.219 0.000 1.211 30 A CA 2.300 54.204 52.037 -0.222 0.000 0.657 30 A CB -1.775 17.077 19.000 -0.245 0.000 0.827 30 A HN 0.597 nan 8.150 nan 0.000 0.462 31 P HA -0.016 nan 4.420 nan 0.000 0.234 31 P C 0.058 177.328 177.300 -0.049 0.000 1.162 31 P CA 0.953 63.929 63.100 -0.205 0.000 0.759 31 P CB -0.122 31.432 31.700 -0.243 0.000 0.813 32 L N -2.160 119.054 121.223 -0.015 0.000 2.980 32 L HA 0.309 4.649 4.340 -0.000 0.000 0.314 32 L C 0.022 176.933 176.870 0.067 0.000 1.303 32 L CA -0.064 54.785 54.840 0.015 0.000 0.785 32 L CB 0.312 42.316 42.059 -0.092 0.000 1.190 32 L HN -0.127 nan 8.230 nan 0.000 0.567 33 L N -0.036 121.218 121.223 0.051 0.000 2.170 33 L HA 0.729 5.069 4.340 -0.000 0.000 0.247 33 L C -0.330 176.593 176.870 0.089 0.000 1.078 33 L CA -0.571 54.313 54.840 0.073 0.000 0.936 33 L CB 2.336 44.428 42.059 0.055 0.000 1.528 33 L HN 0.267 nan 8.230 nan 0.000 0.455 34 E N -1.492 118.771 120.200 0.104 0.000 2.011 34 E HA 0.158 4.508 4.350 -0.000 0.000 0.233 34 E C -0.606 176.044 176.600 0.083 0.000 1.581 34 E CA -0.752 55.704 56.400 0.093 0.000 0.998 34 E CB 1.071 30.842 29.700 0.119 0.000 1.568 34 E HN 0.187 nan 8.360 nan 0.000 0.554 35 K N 0.263 120.701 120.400 0.063 0.000 1.965 35 K HA -0.086 4.234 4.320 -0.000 0.000 0.214 35 K C 0.925 177.558 176.600 0.054 0.000 1.042 35 K CA 2.248 58.562 56.287 0.045 0.000 0.950 35 K CB -0.756 31.760 32.500 0.026 0.000 0.733 35 K HN 0.652 nan 8.250 nan 0.000 0.441 36 N N -0.982 117.743 118.700 0.041 0.000 3.988 36 N HA -0.271 4.469 4.740 -0.000 0.000 0.229 36 N C -1.008 174.514 175.510 0.021 0.000 0.276 36 N CA 2.495 55.564 53.050 0.032 0.000 2.813 36 N CB -1.340 37.199 38.487 0.087 0.000 1.426 36 N HN 0.441 nan 8.380 nan 0.000 0.322 37 S N -0.128 115.592 115.700 0.035 0.000 3.278 37 S HA -0.156 4.314 4.470 -0.000 0.000 0.857 37 S C -0.142 174.474 174.600 0.027 0.000 1.108 37 S CA 1.013 59.230 58.200 0.028 0.000 1.109 37 S CB -0.277 62.934 63.200 0.018 0.000 0.774 37 S HN 0.617 nan 8.310 nan 0.000 0.261 38 K N 2.265 122.685 120.400 0.034 0.000 2.170 38 K HA 0.244 4.564 4.320 -0.000 0.000 0.241 38 K C 1.626 178.240 176.600 0.025 0.000 1.071 38 K CA 0.559 56.868 56.287 0.036 0.000 0.822 38 K CB 0.001 32.527 32.500 0.044 0.000 1.097 38 K HN 1.190 nan 8.250 nan 0.000 0.522 39 S N -3.005 112.711 115.700 0.026 0.000 2.648 39 S HA 0.130 4.600 4.470 -0.000 0.000 0.270 39 S C 1.010 175.623 174.600 0.020 0.000 1.034 39 S CA 0.386 58.597 58.200 0.018 0.000 1.376 39 S CB 0.220 63.427 63.200 0.011 0.000 1.227 39 S HN 0.851 nan 8.310 nan 0.000 0.676 40 G N 1.757 110.574 108.800 0.029 0.000 2.233 40 G HA2 0.093 4.053 3.960 -0.000 0.000 0.270 40 G HA3 0.093 4.053 3.960 -0.000 0.000 0.270 40 G C 1.288 176.202 174.900 0.024 0.000 1.011 40 G CA 0.547 45.665 45.100 0.030 0.000 0.762 40 G HN 2.039 nan 8.290 nan 0.000 0.511 41 G N -1.728 107.086 108.800 0.022 0.000 2.273 41 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.280 41 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.280 41 G C 0.199 175.103 174.900 0.007 0.000 1.047 41 G CA 1.119 46.228 45.100 0.015 0.000 0.869 41 G HN 1.013 nan 8.290 nan 0.000 0.502 42 R N -0.334 120.170 120.500 0.007 0.000 2.589 42 R HA 0.541 4.881 4.340 -0.000 0.000 0.293 42 R C 0.717 177.018 176.300 0.001 0.000 0.963 42 R CA -0.570 55.533 56.100 0.005 0.000 0.905 42 R CB 0.796 31.100 30.300 0.007 0.000 1.144 42 R HN 0.404 nan 8.270 nan 0.000 0.459 43 N N 0.381 119.081 118.700 -0.001 0.000 2.381 43 N HA 0.036 4.776 4.740 -0.000 0.000 0.289 43 N C 0.135 175.643 175.510 -0.003 0.000 1.288 43 N CA -0.658 52.390 53.050 -0.004 0.000 0.960 43 N CB 0.600 39.084 38.487 -0.006 0.000 1.116 43 N HN 0.438 nan 8.380 nan 0.000 0.557 44 N N 0.847 119.544 118.700 -0.005 0.000 2.092 44 N HA -0.094 4.646 4.740 -0.000 0.000 0.189 44 N C 0.880 176.389 175.510 -0.002 0.000 1.040 44 N CA 1.170 54.218 53.050 -0.004 0.000 0.845 44 N CB -1.140 37.343 38.487 -0.006 0.000 1.017 44 N HN 0.496 nan 8.380 nan 0.000 0.426 45 N N 0.526 119.225 118.700 -0.002 0.000 2.586 45 N HA -0.070 4.670 4.740 -0.000 0.000 0.191 45 N C 1.297 176.809 175.510 0.003 0.000 1.085 45 N CA 1.138 54.189 53.050 0.001 0.000 0.921 45 N CB -0.454 38.034 38.487 0.001 0.000 0.954 45 N HN 0.531 nan 8.380 nan 0.000 0.448 46 G N -0.288 108.514 108.800 0.003 0.000 2.304 46 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.252 46 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.252 46 G C 0.351 175.256 174.900 0.008 0.000 1.014 46 G CA 0.263 45.366 45.100 0.005 0.000 0.619 46 G HN 0.408 nan 8.290 nan 0.000 0.525 47 R N 0.247 120.753 120.500 0.010 0.000 2.594 47 R HA 0.517 4.857 4.340 -0.000 0.000 0.272 47 R C 0.825 177.135 176.300 0.017 0.000 1.074 47 R CA -0.331 55.779 56.100 0.016 0.000 1.105 47 R CB 0.529 30.841 30.300 0.021 0.000 1.008 47 R HN 0.358 nan 8.270 nan 0.000 0.472 48 I N 1.703 122.287 120.570 0.024 0.000 2.588 48 I HA -0.052 4.118 4.170 -0.000 0.000 0.283 48 I C 1.594 177.726 176.117 0.025 0.000 1.119 48 I CA 0.321 61.634 61.300 0.021 0.000 1.419 48 I CB 1.298 39.310 38.000 0.020 0.000 1.394 48 I HN 0.838 nan 8.210 nan 0.000 0.562 49 T N -0.354 114.203 114.554 0.006 0.000 3.111 49 T HA 0.080 4.430 4.350 -0.000 0.000 0.236 49 T C 0.725 175.416 174.700 -0.015 0.000 0.984 49 T CA 0.298 62.391 62.100 -0.013 0.000 1.195 49 T CB 0.106 68.959 68.868 -0.024 0.000 0.929 49 T HN 0.640 nan 8.240 nan 0.000 0.431 50 T N 0.692 115.240 114.554 -0.009 0.000 2.855 50 T HA 0.789 5.139 4.350 -0.000 0.000 0.281 50 T C -0.367 174.310 174.700 -0.039 0.000 1.007 50 T CA -0.986 61.111 62.100 -0.006 0.000 1.009 50 T CB 2.528 71.403 68.868 0.012 0.000 0.983 50 T HN 0.147 nan 8.240 nan 0.000 0.455 51 R N 0.418 120.841 120.500 -0.128 0.000 2.527 51 R HA 0.497 4.837 4.340 -0.000 0.000 0.236 51 R C 0.392 176.534 176.300 -0.265 0.000 1.257 51 R CA -0.417 55.475 56.100 -0.345 0.000 1.088 51 R CB -0.449 29.377 30.300 -0.791 0.000 1.396 51 R HN 1.029 nan 8.270 nan 0.000 0.571 52 H N -2.441 116.663 119.070 0.056 0.000 2.822 52 H HA -0.202 4.354 4.556 -0.000 0.000 0.295 52 H C -0.620 174.735 175.328 0.046 0.000 1.151 52 H CA 0.566 56.642 56.048 0.047 0.000 1.151 52 H CB -1.628 28.162 29.762 0.047 0.000 1.343 52 H HN 0.251 nan 8.280 nan 0.000 0.382 53 I N -0.024 120.603 120.570 0.095 0.000 2.436 53 I HA 0.678 4.848 4.170 -0.000 0.000 0.289 53 I C 0.208 176.365 176.117 0.068 0.000 1.010 53 I CA 0.595 61.946 61.300 0.085 0.000 1.098 53 I CB 1.994 40.036 38.000 0.069 0.000 1.266 53 I HN 0.360 nan 8.210 nan 0.000 0.434 54 G N 4.396 113.242 108.800 0.076 0.000 2.163 54 G HA2 0.599 4.559 3.960 -0.000 0.000 0.191 54 G HA3 0.599 4.559 3.960 -0.000 0.000 0.191 54 G C -0.676 174.273 174.900 0.081 0.000 1.517 54 G CA -0.072 45.069 45.100 0.069 0.000 1.024 54 G HN 1.631 nan 8.290 nan 0.000 0.664 55 G N -0.154 108.700 108.800 0.090 0.000 2.339 55 G HA2 0.744 4.704 3.960 -0.000 0.000 0.275 55 G HA3 0.744 4.704 3.960 -0.000 0.000 0.275 55 G C 0.918 175.902 174.900 0.139 0.000 1.323 55 G CA 1.579 46.744 45.100 0.109 0.000 0.927 55 G HN 2.819 nan 8.290 nan 0.000 0.486 56 G N -0.860 108.052 108.800 0.187 0.000 2.972 56 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.265 56 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.265 56 G C 0.049 175.136 174.900 0.312 0.000 1.506 56 G CA 0.803 46.062 45.100 0.265 0.000 1.016 56 G HN 1.632 nan 8.290 nan 0.000 0.563 57 H N 0.513 119.632 119.070 0.081 0.000 2.961 57 H HA 0.371 4.927 4.556 -0.000 0.000 0.371 57 H C 0.919 176.277 175.328 0.050 0.000 1.190 57 H CA -0.353 55.727 56.048 0.055 0.000 1.138 57 H CB 1.966 31.755 29.762 0.044 0.000 1.816 57 H HN 0.429 nan 8.280 nan 0.000 0.551 58 K N 1.014 121.444 120.400 0.050 0.000 2.032 58 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 58 K C -0.158 176.497 176.600 0.092 0.000 1.048 58 K CA 1.135 57.451 56.287 0.048 0.000 0.927 58 K CB 0.024 32.529 32.500 0.009 0.000 0.712 58 K HN 0.562 nan 8.250 nan 0.000 0.441 59 Q N -1.234 118.642 119.800 0.127 0.000 3.185 59 Q HA -0.162 4.178 4.340 -0.000 0.000 0.034 59 Q C -1.302 174.754 176.000 0.093 0.000 1.683 59 Q CA 0.173 56.041 55.803 0.109 0.000 0.263 59 Q CB -0.541 28.260 28.738 0.105 0.000 0.583 59 Q HN 0.513 nan 8.270 nan 0.000 0.322 60 A N 3.892 126.760 122.820 0.081 0.000 2.273 60 A HA 0.466 4.786 4.320 -0.000 0.000 0.320 60 A C -0.873 176.776 177.584 0.108 0.000 1.358 60 A CA -0.395 51.697 52.037 0.092 0.000 0.910 60 A CB 0.348 19.389 19.000 0.068 0.000 1.159 60 A HN 0.573 nan 8.150 nan 0.000 0.526 61 Y N 2.509 122.822 120.300 0.022 0.000 2.811 61 Y HA 0.165 4.715 4.550 -0.000 0.000 0.334 61 Y C 0.589 176.516 175.900 0.044 0.000 1.247 61 Y CA 0.910 59.023 58.100 0.022 0.000 1.526 61 Y CB 0.402 38.881 38.460 0.031 0.000 1.284 61 Y HN 0.718 nan 8.280 nan 0.000 0.586 62 R N 4.979 125.114 120.500 -0.609 0.000 2.720 62 R HA 0.275 4.614 4.340 -0.000 0.000 0.272 62 R C 0.660 176.611 176.300 -0.582 0.000 0.991 62 R CA -0.631 55.257 56.100 -0.354 0.000 1.010 62 R CB 0.557 30.716 30.300 -0.234 0.000 1.141 62 R HN 0.639 nan 8.270 nan 0.000 0.494 63 I N 0.516 121.017 120.570 -0.114 0.000 2.110 63 I HA -0.101 4.069 4.170 -0.000 0.000 0.236 63 I C 0.213 176.238 176.117 -0.153 0.000 1.068 63 I CA 1.077 62.332 61.300 -0.075 0.000 1.333 63 I CB -0.498 37.508 38.000 0.009 0.000 1.054 63 I HN 0.335 nan 8.210 nan 0.000 0.402 64 V N 2.655 122.493 119.914 -0.126 0.000 3.559 64 V HA -0.206 3.914 4.120 -0.000 0.000 0.476 64 V C -0.032 175.831 176.094 -0.384 0.000 0.682 64 V CA 0.007 62.099 62.300 -0.347 0.000 1.988 64 V CB -1.245 30.179 31.823 -0.665 0.000 2.423 64 V HN 0.609 nan 8.190 nan 0.000 0.500 65 D N 5.065 125.329 120.400 -0.227 0.000 2.359 65 D HA 0.321 4.961 4.640 -0.000 0.000 0.250 65 D C 0.560 176.769 176.300 -0.151 0.000 1.264 65 D CA 0.125 54.053 54.000 -0.120 0.000 0.911 65 D CB 0.223 41.013 40.800 -0.017 0.000 1.056 65 D HN 0.367 nan 8.370 nan 0.000 0.499 66 F N 2.475 122.439 119.950 0.023 0.000 2.104 66 F HA 0.017 4.544 4.527 -0.000 0.000 0.288 66 F C 1.490 177.290 175.800 0.001 0.000 1.107 66 F CA 0.258 58.261 58.000 0.005 0.000 1.208 66 F CB -0.008 39.002 39.000 0.017 0.000 1.033 66 F HN 0.233 nan 8.300 nan 0.000 0.478 67 K N 2.117 122.649 120.400 0.219 0.000 2.167 67 K HA 0.181 4.501 4.320 -0.000 0.000 0.275 67 K C -0.535 176.113 176.600 0.079 0.000 1.103 67 K CA -0.088 56.269 56.287 0.117 0.000 0.963 67 K CB 0.138 32.692 32.500 0.089 0.000 1.243 67 K HN 0.116 nan 8.250 nan 0.000 0.407 68 R N 3.735 124.276 120.500 0.068 0.000 2.612 68 R HA 0.064 4.404 4.340 -0.000 0.000 0.273 68 R C -0.095 176.237 176.300 0.053 0.000 1.376 68 R CA -0.174 55.963 56.100 0.062 0.000 1.171 68 R CB 0.032 30.369 30.300 0.063 0.000 1.151 68 R HN 0.713 nan 8.270 nan 0.000 0.560 69 N N 1.778 120.498 118.700 0.033 0.000 2.226 69 N HA -0.053 4.687 4.740 -0.000 0.000 0.250 69 N C 0.321 175.826 175.510 -0.007 0.000 1.276 69 N CA -0.188 52.868 53.050 0.010 0.000 0.924 69 N CB -0.156 38.327 38.487 -0.006 0.000 1.162 69 N HN 0.107 nan 8.380 nan 0.000 0.416 70 K N 0.974 121.335 120.400 -0.065 0.000 3.177 70 K HA -0.175 4.145 4.320 -0.000 0.000 0.266 70 K C -1.345 175.220 176.600 -0.058 0.000 0.937 70 K CA 0.414 56.610 56.287 -0.151 0.000 0.702 70 K CB -1.472 30.802 32.500 -0.377 0.000 1.365 70 K HN 0.422 nan 8.250 nan 0.000 0.466 71 D N -0.740 119.652 120.400 -0.014 0.000 2.380 71 D HA 0.358 4.998 4.640 -0.000 0.000 0.254 71 D C 1.421 177.739 176.300 0.029 0.000 1.288 71 D CA 0.898 54.913 54.000 0.025 0.000 1.008 71 D CB 0.109 40.919 40.800 0.017 0.000 1.099 71 D HN 0.284 nan 8.370 nan 0.000 0.537 72 G N -0.697 108.126 108.800 0.039 0.000 2.352 72 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.295 72 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.295 72 G C -0.197 174.732 174.900 0.048 0.000 0.991 72 G CA 0.194 45.315 45.100 0.035 0.000 0.796 72 G HN 0.270 nan 8.290 nan 0.000 0.511 73 I N 0.915 121.536 120.570 0.085 0.000 2.468 73 I HA 0.312 4.482 4.170 -0.000 0.000 0.285 73 I C -2.199 174.033 176.117 0.191 0.000 1.039 73 I CA -3.444 57.929 61.300 0.122 0.000 1.074 73 I CB 1.799 39.864 38.000 0.107 0.000 1.228 73 I HN -0.168 nan 8.210 nan 0.000 0.436 74 P HA 0.194 nan 4.420 nan 0.000 0.262 74 P C -0.702 176.612 177.300 0.024 0.000 1.199 74 P CA -0.024 63.110 63.100 0.057 0.000 0.763 74 P CB 0.941 32.661 31.700 0.033 0.000 0.790 75 A N 3.840 126.585 122.820 -0.125 0.000 2.371 75 A HA 0.627 4.947 4.320 -0.000 0.000 0.311 75 A C -0.385 177.054 177.584 -0.242 0.000 1.068 75 A CA -0.698 51.120 52.037 -0.365 0.000 0.744 75 A CB 1.805 20.175 19.000 -1.051 0.000 1.239 75 A HN 0.428 nan 8.150 nan 0.000 0.435 76 V N 1.778 121.575 119.914 -0.195 0.000 2.487 76 V HA 0.768 4.888 4.120 -0.000 0.000 0.298 76 V C 0.155 176.175 176.094 -0.123 0.000 1.028 76 V CA -0.636 61.589 62.300 -0.125 0.000 0.860 76 V CB 0.793 32.571 31.823 -0.074 0.000 0.991 76 V HN 1.455 nan 8.190 nan 0.000 0.427 77 V N 2.216 122.071 119.914 -0.099 0.000 2.843 77 V HA 0.460 4.580 4.120 -0.000 0.000 0.305 77 V C 0.762 176.822 176.094 -0.057 0.000 1.065 77 V CA 0.350 62.602 62.300 -0.080 0.000 1.116 77 V CB 0.585 32.376 31.823 -0.053 0.000 0.968 77 V HN 1.046 nan 8.190 nan 0.000 0.487 78 E N 2.425 122.594 120.200 -0.051 0.000 2.354 78 E HA 0.234 4.584 4.350 -0.000 0.000 0.203 78 E C 0.665 177.270 176.600 0.009 0.000 0.841 78 E CA 0.227 56.608 56.400 -0.032 0.000 1.046 78 E CB 0.741 30.404 29.700 -0.062 0.000 1.040 78 E HN 0.929 nan 8.360 nan 0.000 0.504 79 R N -0.659 119.853 120.500 0.020 0.000 3.006 79 R HA 0.649 4.989 4.340 -0.000 0.000 0.261 79 R C -1.698 174.639 176.300 0.061 0.000 1.113 79 R CA -0.839 55.309 56.100 0.079 0.000 0.973 79 R CB 0.915 31.305 30.300 0.150 0.000 1.341 79 R HN -0.152 nan 8.270 nan 0.000 0.437 80 L N 0.242 121.520 121.223 0.092 0.000 2.505 80 L HA 0.510 4.850 4.340 -0.000 0.000 0.259 80 L C -0.801 176.120 176.870 0.086 0.000 0.952 80 L CA -0.601 54.273 54.840 0.057 0.000 0.840 80 L CB 2.161 44.243 42.059 0.039 0.000 1.358 80 L HN 0.885 nan 8.230 nan 0.000 0.409 81 E N 0.606 120.827 120.200 0.034 0.000 2.442 81 E HA 0.352 4.702 4.350 -0.000 0.000 0.261 81 E C -1.541 175.111 176.600 0.086 0.000 0.935 81 E CA -0.760 55.679 56.400 0.064 0.000 0.856 81 E CB 2.272 31.993 29.700 0.036 0.000 1.571 81 E HN 0.479 nan 8.360 nan 0.000 0.431 82 Y N 1.106 121.372 120.300 -0.056 0.000 2.402 82 Y HA 0.195 4.745 4.550 -0.000 0.000 0.332 82 Y C -0.606 175.244 175.900 -0.085 0.000 0.960 82 Y CA -0.891 57.172 58.100 -0.062 0.000 1.228 82 Y CB 1.076 39.521 38.460 -0.025 0.000 1.120 82 Y HN 0.378 nan 8.280 nan 0.000 0.491 83 D N 9.131 129.186 120.400 -0.574 0.000 2.359 83 D HA 0.100 4.740 4.640 -0.000 0.000 0.250 83 D C -1.816 173.930 176.300 -0.923 0.000 1.264 83 D CA -2.228 51.410 54.000 -0.604 0.000 0.911 83 D CB 1.447 41.985 40.800 -0.437 0.000 1.056 83 D HN 0.394 nan 8.370 nan 0.000 0.499 84 P HA -0.042 nan 4.420 nan 0.000 0.244 84 P C -0.114 177.067 177.300 -0.198 0.000 1.211 84 P CA 0.351 63.141 63.100 -0.517 0.000 0.760 84 P CB 0.269 31.852 31.700 -0.194 0.000 0.961 85 N N 0.274 118.870 118.700 -0.174 0.000 2.280 85 N HA 0.034 4.774 4.740 -0.000 0.000 0.192 85 N C 0.545 176.070 175.510 0.024 0.000 1.109 85 N CA 0.022 53.075 53.050 0.005 0.000 0.855 85 N CB 0.136 38.696 38.487 0.121 0.000 0.974 85 N HN 0.330 nan 8.380 nan 0.000 0.482 86 R N -1.603 118.870 120.500 -0.046 0.000 2.594 86 R HA 0.320 4.660 4.340 -0.000 0.000 0.265 86 R C -0.090 176.253 176.300 0.071 0.000 1.070 86 R CA -0.497 55.618 56.100 0.025 0.000 0.909 86 R CB 0.647 30.965 30.300 0.031 0.000 1.243 86 R HN -0.034 nan 8.270 nan 0.000 0.455 87 S N 1.010 116.752 115.700 0.071 0.000 2.399 87 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 87 S C 1.264 175.878 174.600 0.023 0.000 1.022 87 S CA 0.635 58.838 58.200 0.006 0.000 0.983 87 S CB -0.257 62.778 63.200 -0.275 0.000 0.803 87 S HN 0.786 nan 8.310 nan 0.000 0.480 88 A N 1.953 124.794 122.820 0.036 0.000 2.327 88 A HA 0.434 4.754 4.320 -0.000 0.000 0.255 88 A C 0.514 178.173 177.584 0.125 0.000 1.099 88 A CA -0.478 51.592 52.037 0.056 0.000 0.801 88 A CB -0.031 19.005 19.000 0.059 0.000 1.062 88 A HN 0.551 nan 8.150 nan 0.000 0.496 89 N N -1.404 117.355 118.700 0.099 0.000 2.531 89 N HA 0.726 5.466 4.740 -0.000 0.000 0.301 89 N C -0.997 174.512 175.510 -0.002 0.000 1.310 89 N CA -0.485 52.628 53.050 0.104 0.000 0.949 89 N CB 0.789 39.328 38.487 0.088 0.000 1.111 89 N HN 0.570 nan 8.380 nan 0.000 0.565 90 I N -0.606 119.937 120.570 -0.044 0.000 2.828 90 I HA 0.411 4.581 4.170 -0.000 0.000 0.295 90 I C -1.647 174.408 176.117 -0.104 0.000 1.459 90 I CA -0.409 60.805 61.300 -0.143 0.000 1.015 90 I CB 2.031 39.821 38.000 -0.349 0.000 1.345 90 I HN 0.553 nan 8.210 nan 0.000 0.449 91 A N 5.144 127.925 122.820 -0.064 0.000 2.413 91 A HA 0.837 5.157 4.320 -0.000 0.000 0.307 91 A C -1.791 175.840 177.584 0.078 0.000 1.087 91 A CA -0.507 51.530 52.037 0.001 0.000 0.750 91 A CB 1.744 20.741 19.000 -0.006 0.000 1.296 91 A HN 0.514 nan 8.150 nan 0.000 0.423 92 L N 2.293 123.550 121.223 0.057 0.000 2.276 92 L HA 0.440 4.780 4.340 -0.000 0.000 0.286 92 L C 0.943 177.763 176.870 -0.082 0.000 1.061 92 L CA 0.285 55.127 54.840 0.002 0.000 0.807 92 L CB 1.556 43.559 42.059 -0.094 0.000 1.177 92 L HN 0.585 nan 8.230 nan 0.000 0.429 93 V N 5.920 125.761 119.914 -0.122 0.000 2.426 93 V HA 0.122 4.242 4.120 -0.000 0.000 0.242 93 V C 0.634 176.575 176.094 -0.257 0.000 1.036 93 V CA 0.482 62.660 62.300 -0.202 0.000 1.044 93 V CB -0.076 31.601 31.823 -0.243 0.000 0.688 93 V HN 0.872 nan 8.190 nan 0.000 0.462 94 L N 0.782 121.895 121.223 -0.183 0.000 3.244 94 L HA -0.237 4.103 4.340 -0.000 0.000 0.589 94 L C -1.069 175.715 176.870 -0.145 0.000 1.005 94 L CA 0.680 55.453 54.840 -0.111 0.000 1.258 94 L CB -1.164 40.835 42.059 -0.100 0.000 1.311 94 L HN 0.398 nan 8.230 nan 0.000 0.677 95 Y N 4.714 124.988 120.300 -0.043 0.000 2.301 95 Y HA 0.259 4.809 4.550 -0.000 0.000 0.328 95 Y C 1.557 177.444 175.900 -0.023 0.000 1.242 95 Y CA -0.466 57.617 58.100 -0.029 0.000 1.323 95 Y CB 0.559 39.004 38.460 -0.026 0.000 1.266 95 Y HN 0.376 nan 8.280 nan 0.000 0.527 96 K N 1.570 122.044 120.400 0.122 0.000 2.665 96 K HA -0.106 4.214 4.320 -0.000 0.000 0.196 96 K C -0.105 176.538 176.600 0.073 0.000 1.021 96 K CA 0.701 57.029 56.287 0.069 0.000 1.066 96 K CB -0.321 32.206 32.500 0.045 0.000 0.849 96 K HN 0.750 nan 8.250 nan 0.000 0.500 97 D N -1.418 119.043 120.400 0.102 0.000 2.949 97 D HA 0.097 4.737 4.640 -0.000 0.000 0.247 97 D C 1.251 177.577 176.300 0.043 0.000 1.552 97 D CA 1.105 55.139 54.000 0.056 0.000 1.231 97 D CB 0.359 41.176 40.800 0.030 0.000 0.990 97 D HN 0.058 nan 8.370 nan 0.000 0.270 98 G N -0.322 108.504 108.800 0.044 0.000 2.861 98 G HA2 0.105 4.065 3.960 -0.000 0.000 0.140 98 G HA3 0.105 4.065 3.960 -0.000 0.000 0.140 98 G C -0.175 174.750 174.900 0.043 0.000 1.440 98 G CA -0.027 45.091 45.100 0.030 0.000 0.907 98 G HN 0.338 nan 8.290 nan 0.000 0.686 99 E N 0.737 120.942 120.200 0.009 0.000 2.485 99 E HA 0.171 4.521 4.350 -0.000 0.000 0.266 99 E C -0.532 176.129 176.600 0.101 0.000 1.137 99 E CA 0.506 56.914 56.400 0.014 0.000 1.010 99 E CB 0.311 29.978 29.700 -0.055 0.000 0.986 99 E HN 0.255 nan 8.360 nan 0.000 0.460 100 R N 2.456 122.995 120.500 0.065 0.000 2.533 100 R HA 0.405 4.744 4.340 -0.000 0.000 0.288 100 R C -0.596 175.687 176.300 -0.029 0.000 1.039 100 R CA -0.680 55.451 56.100 0.052 0.000 0.909 100 R CB 1.830 32.073 30.300 -0.094 0.000 1.195 100 R HN 0.479 nan 8.270 nan 0.000 0.438 101 R N 1.342 121.864 120.500 0.037 0.000 2.873 101 R HA 0.386 4.726 4.340 -0.000 0.000 0.264 101 R C -0.905 175.373 176.300 -0.037 0.000 1.026 101 R CA -1.097 54.988 56.100 -0.025 0.000 1.002 101 R CB 1.297 31.638 30.300 0.067 0.000 1.174 101 R HN 0.361 nan 8.270 nan 0.000 0.488 102 Y N 1.493 121.742 120.300 -0.085 0.000 2.504 102 Y HA 0.189 4.739 4.550 -0.000 0.000 0.351 102 Y C 0.268 176.076 175.900 -0.153 0.000 0.988 102 Y CA -0.905 57.116 58.100 -0.132 0.000 1.239 102 Y CB 0.154 38.517 38.460 -0.161 0.000 1.128 102 Y HN 0.367 nan 8.280 nan 0.000 0.525 103 I N 4.470 125.071 120.570 0.052 0.000 2.499 103 I HA 0.274 4.444 4.170 -0.000 0.000 0.296 103 I C -0.858 175.209 176.117 -0.083 0.000 0.992 103 I CA -0.853 60.421 61.300 -0.044 0.000 1.297 103 I CB 0.956 38.931 38.000 -0.042 0.000 1.410 103 I HN 0.369 nan 8.210 nan 0.000 0.507 104 L N 8.072 129.221 121.223 -0.123 0.000 2.462 104 L HA 0.436 4.776 4.340 -0.000 0.000 0.283 104 L C 0.406 177.276 176.870 0.001 0.000 1.166 104 L CA 0.030 54.813 54.840 -0.095 0.000 0.964 104 L CB -0.857 41.134 42.059 -0.114 0.000 1.294 104 L HN 0.775 nan 8.230 nan 0.000 0.449 105 A N 7.258 130.089 122.820 0.019 0.000 2.600 105 A HA 0.243 4.562 4.320 -0.000 0.000 0.244 105 A C -2.077 175.601 177.584 0.156 0.000 1.016 105 A CA -0.277 51.800 52.037 0.066 0.000 0.778 105 A CB -0.818 18.202 19.000 0.032 0.000 0.920 105 A HN 0.610 nan 8.150 nan 0.000 0.513 106 P HA 0.317 nan 4.420 nan 0.000 0.348 106 P C 0.634 177.930 177.300 -0.006 0.000 1.286 106 P CA -0.441 62.729 63.100 0.116 0.000 0.781 106 P CB 0.491 32.293 31.700 0.171 0.000 1.688 107 K N -1.097 119.257 120.400 -0.078 0.000 2.148 107 K HA 0.061 4.381 4.320 -0.000 0.000 0.204 107 K C 1.026 177.606 176.600 -0.034 0.000 1.050 107 K CA 1.276 57.524 56.287 -0.065 0.000 0.942 107 K CB -1.187 31.256 32.500 -0.095 0.000 0.724 107 K HN 0.379 nan 8.250 nan 0.000 0.446 108 G N 1.931 110.718 108.800 -0.021 0.000 2.571 108 G HA2 0.371 4.331 3.960 -0.000 0.000 0.327 108 G HA3 0.371 4.331 3.960 -0.000 0.000 0.327 108 G C 0.197 175.097 174.900 0.000 0.000 1.008 108 G CA -0.663 44.430 45.100 -0.011 0.000 1.136 108 G HN 0.154 nan 8.290 nan 0.000 0.444 109 L N 1.556 122.779 121.223 -0.002 0.000 2.599 109 L HA 0.168 4.508 4.340 -0.000 0.000 0.230 109 L C 1.738 178.606 176.870 -0.002 0.000 1.141 109 L CA -0.008 54.833 54.840 0.003 0.000 0.877 109 L CB -0.242 41.819 42.059 0.003 0.000 1.009 109 L HN 0.398 nan 8.230 nan 0.000 0.447 110 K N 2.103 122.500 120.400 -0.006 0.000 2.527 110 K HA 0.149 4.469 4.320 -0.000 0.000 0.278 110 K C 0.030 176.623 176.600 -0.011 0.000 0.981 110 K CA 0.044 56.325 56.287 -0.009 0.000 1.009 110 K CB 0.576 33.069 32.500 -0.011 0.000 0.895 110 K HN 0.122 nan 8.250 nan 0.000 0.493 111 A N 3.307 126.120 122.820 -0.012 0.000 2.280 111 A HA 0.532 4.852 4.320 -0.000 0.000 0.320 111 A C 0.666 178.240 177.584 -0.017 0.000 1.366 111 A CA 0.276 52.305 52.037 -0.014 0.000 0.938 111 A CB 0.370 19.365 19.000 -0.008 0.000 1.157 111 A HN 0.964 nan 8.150 nan 0.000 0.536 112 G N 2.000 110.785 108.800 -0.024 0.000 2.370 112 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.174 112 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.174 112 G C -0.454 174.430 174.900 -0.026 0.000 1.002 112 G CA -0.294 44.792 45.100 -0.024 0.000 0.730 112 G HN 0.624 nan 8.290 nan 0.000 0.497 113 D N 1.421 121.804 120.400 -0.028 0.000 2.434 113 D HA 0.259 4.899 4.640 -0.000 0.000 0.252 113 D C 0.454 176.730 176.300 -0.039 0.000 1.185 113 D CA 0.600 54.584 54.000 -0.027 0.000 0.886 113 D CB 1.013 41.800 40.800 -0.023 0.000 1.148 113 D HN 0.385 nan 8.370 nan 0.000 0.483 114 Q N 2.878 122.659 119.800 -0.033 0.000 2.406 114 Q HA 0.330 4.670 4.340 -0.000 0.000 0.242 114 Q C -0.129 175.850 176.000 -0.035 0.000 1.036 114 Q CA -0.465 55.315 55.803 -0.039 0.000 0.904 114 Q CB 0.442 29.165 28.738 -0.025 0.000 1.244 114 Q HN 0.579 nan 8.270 nan 0.000 0.478 115 I N -0.532 120.004 120.570 -0.056 0.000 2.982 115 I HA 0.624 4.794 4.170 -0.000 0.000 0.312 115 I C -0.763 175.335 176.117 -0.031 0.000 1.041 115 I CA -0.843 60.433 61.300 -0.040 0.000 1.053 115 I CB 2.100 40.070 38.000 -0.050 0.000 1.248 115 I HN 0.534 nan 8.210 nan 0.000 0.471 116 Q N 0.857 120.660 119.800 0.005 0.000 2.738 116 Q HA 0.489 4.829 4.340 -0.000 0.000 0.301 116 Q C -1.801 174.233 176.000 0.057 0.000 0.901 116 Q CA -0.869 54.960 55.803 0.043 0.000 0.756 116 Q CB 2.611 31.373 28.738 0.041 0.000 1.463 116 Q HN 0.942 nan 8.270 nan 0.000 0.432 117 S N -0.927 114.819 115.700 0.076 0.000 2.572 117 S HA 0.953 5.423 4.470 -0.000 0.000 0.274 117 S C -0.594 174.037 174.600 0.050 0.000 1.150 117 S CA -0.229 58.008 58.200 0.062 0.000 0.944 117 S CB 2.012 65.255 63.200 0.071 0.000 1.071 117 S HN 0.962 nan 8.310 nan 0.000 0.479 118 G N 0.529 109.351 108.800 0.037 0.000 2.355 118 G HA2 0.408 4.368 3.960 -0.000 0.000 0.296 118 G HA3 0.408 4.368 3.960 -0.000 0.000 0.296 118 G C -0.063 174.850 174.900 0.022 0.000 1.507 118 G CA -0.203 44.914 45.100 0.028 0.000 0.823 118 G HN 1.028 nan 8.290 nan 0.000 0.569 119 V N 0.632 120.556 119.914 0.016 0.000 2.720 119 V HA -0.079 4.041 4.120 -0.000 0.000 0.256 119 V C 2.320 178.422 176.094 0.014 0.000 1.082 119 V CA 2.653 64.961 62.300 0.013 0.000 1.101 119 V CB -0.676 31.152 31.823 0.009 0.000 0.693 119 V HN 0.868 nan 8.190 nan 0.000 0.479 120 D N 0.839 121.248 120.400 0.015 0.000 2.429 120 D HA 0.212 4.852 4.640 -0.000 0.000 0.242 120 D C 1.193 177.504 176.300 0.018 0.000 1.076 120 D CA 0.888 54.897 54.000 0.014 0.000 0.955 120 D CB -0.389 40.419 40.800 0.013 0.000 1.076 120 D HN 0.506 nan 8.370 nan 0.000 0.448 121 A N 0.867 123.700 122.820 0.020 0.000 6.807 121 A HA 0.141 4.461 4.320 -0.000 0.000 0.291 121 A C 0.710 178.305 177.584 0.020 0.000 2.085 121 A CA 0.981 53.032 52.037 0.024 0.000 0.945 121 A CB -1.535 17.482 19.000 0.028 0.000 1.037 121 A HN 1.141 nan 8.150 nan 0.000 0.429 122 A N -1.757 121.075 122.820 0.020 0.000 2.710 122 A HA 0.751 5.071 4.320 -0.000 0.000 0.253 122 A C 0.975 178.570 177.584 0.019 0.000 1.658 122 A CA 0.654 52.701 52.037 0.017 0.000 0.851 122 A CB 0.188 19.196 19.000 0.014 0.000 1.658 122 A HN 1.997 nan 8.150 nan 0.000 0.585 123 I N -1.591 118.989 120.570 0.017 0.000 4.557 123 I HA 0.141 4.311 4.170 -0.000 0.000 0.333 123 I C 0.672 176.800 176.117 0.019 0.000 1.332 123 I CA 0.059 61.371 61.300 0.019 0.000 1.240 123 I CB 0.044 38.053 38.000 0.015 0.000 1.312 123 I HN 0.668 nan 8.210 nan 0.000 0.457 124 K N 2.869 123.278 120.400 0.015 0.000 2.276 124 K HA 0.271 4.591 4.320 -0.000 0.000 0.259 124 K C -2.346 174.267 176.600 0.022 0.000 1.001 124 K CA -1.205 55.089 56.287 0.013 0.000 0.927 124 K CB -0.455 32.049 32.500 0.007 0.000 0.969 124 K HN -0.079 nan 8.250 nan 0.000 0.490 125 P HA -0.068 nan 4.420 nan 0.000 0.269 125 P C 0.522 177.855 177.300 0.053 0.000 1.211 125 P CA 0.925 64.044 63.100 0.032 0.000 0.781 125 P CB 0.164 31.865 31.700 0.001 0.000 0.877 126 G N 0.133 108.997 108.800 0.108 0.000 2.143 126 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.249 126 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.249 126 G C -0.139 174.797 174.900 0.061 0.000 0.981 126 G CA -0.242 44.916 45.100 0.097 0.000 0.665 126 G HN 0.618 nan 8.290 nan 0.000 0.528 127 N N 0.507 119.250 118.700 0.070 0.000 2.354 127 N HA 0.577 5.317 4.740 -0.000 0.000 0.287 127 N C -0.251 175.295 175.510 0.060 0.000 1.016 127 N CA -0.163 52.918 53.050 0.051 0.000 0.871 127 N CB 1.623 40.133 38.487 0.039 0.000 1.299 127 N HN 0.118 nan 8.380 nan 0.000 0.482 128 T N 2.862 117.445 114.554 0.050 0.000 2.882 128 T HA 0.779 5.129 4.350 -0.000 0.000 0.287 128 T C -0.010 174.716 174.700 0.044 0.000 0.992 128 T CA -0.460 61.669 62.100 0.048 0.000 1.076 128 T CB 0.267 69.160 68.868 0.042 0.000 0.961 128 T HN 0.459 nan 8.240 nan 0.000 0.490 129 L N 0.234 121.483 121.223 0.042 0.000 2.765 129 L HA 0.524 4.864 4.340 -0.000 0.000 0.254 129 L C -3.139 173.749 176.870 0.030 0.000 0.939 129 L CA -2.294 52.566 54.840 0.034 0.000 0.949 129 L CB 1.439 43.517 42.059 0.031 0.000 1.521 129 L HN 0.282 nan 8.230 nan 0.000 0.434 130 P HA 0.041 nan 4.420 nan 0.000 0.261 130 P C 0.581 177.892 177.300 0.019 0.000 1.173 130 P CA 0.232 63.343 63.100 0.017 0.000 0.760 130 P CB 0.746 32.452 31.700 0.010 0.000 0.783 131 M N 2.161 121.773 119.600 0.020 0.000 2.530 131 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 131 M C 2.137 178.448 176.300 0.018 0.000 1.067 131 M CA 1.343 56.657 55.300 0.023 0.000 1.071 131 M CB -0.536 32.079 32.600 0.026 0.000 1.405 131 M HN 0.259 nan 8.290 nan 0.000 0.478 132 R N 1.343 121.849 120.500 0.010 0.000 2.154 132 R HA -0.159 4.181 4.340 -0.000 0.000 0.248 132 R C 0.791 177.096 176.300 0.009 0.000 1.155 132 R CA 1.624 57.726 56.100 0.005 0.000 0.979 132 R CB -0.235 30.064 30.300 -0.003 0.000 0.869 132 R HN 0.386 nan 8.270 nan 0.000 0.452 133 N N -0.048 118.659 118.700 0.013 0.000 2.187 133 N HA 0.137 4.877 4.740 -0.000 0.000 0.212 133 N C -0.407 175.113 175.510 0.018 0.000 1.152 133 N CA 0.148 53.206 53.050 0.014 0.000 0.872 133 N CB 0.649 39.144 38.487 0.014 0.000 1.025 133 N HN 0.367 nan 8.380 nan 0.000 0.514 134 I N -1.094 119.489 120.570 0.021 0.000 2.406 134 I HA 0.568 4.738 4.170 -0.000 0.000 0.290 134 I C -2.437 173.694 176.117 0.023 0.000 0.999 134 I CA -2.144 59.171 61.300 0.024 0.000 1.124 134 I CB 1.765 39.783 38.000 0.031 0.000 1.289 134 I HN -0.321 nan 8.210 nan 0.000 0.441 135 P HA -0.064 nan 4.420 nan 0.000 0.269 135 P C 0.055 177.369 177.300 0.023 0.000 1.205 135 P CA -0.041 63.071 63.100 0.020 0.000 0.780 135 P CB 0.641 32.351 31.700 0.017 0.000 0.858 136 V N -1.845 118.082 119.914 0.022 0.000 2.811 136 V HA 0.541 4.661 4.120 -0.000 0.000 0.302 136 V C 1.367 177.476 176.094 0.025 0.000 1.063 136 V CA 0.510 62.825 62.300 0.025 0.000 1.088 136 V CB -0.098 31.739 31.823 0.024 0.000 0.982 136 V HN 1.022 nan 8.190 nan 0.000 0.485 137 G N 2.693 111.511 108.800 0.030 0.000 2.234 137 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.235 137 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.235 137 G C 0.464 175.386 174.900 0.037 0.000 0.997 137 G CA 0.141 45.260 45.100 0.032 0.000 0.623 137 G HN 1.227 nan 8.290 nan 0.000 0.514 138 S N 1.663 117.384 115.700 0.035 0.000 2.549 138 S HA 0.466 4.936 4.470 -0.000 0.000 0.286 138 S C 0.792 175.424 174.600 0.054 0.000 1.314 138 S CA 0.687 58.909 58.200 0.037 0.000 1.062 138 S CB 1.140 64.360 63.200 0.034 0.000 0.865 138 S HN 1.240 nan 8.310 nan 0.000 0.498 139 T N 0.977 115.563 114.554 0.054 0.000 2.729 139 T HA 0.484 4.834 4.350 -0.000 0.000 0.296 139 T C 0.679 175.426 174.700 0.078 0.000 0.928 139 T CA -0.882 61.272 62.100 0.089 0.000 1.045 139 T CB 0.090 68.998 68.868 0.066 0.000 0.902 139 T HN 0.376 nan 8.240 nan 0.000 0.500 140 V N 2.328 122.306 119.914 0.106 0.000 5.806 140 V HA 0.572 4.692 4.120 -0.000 0.000 0.274 140 V C 1.029 177.219 176.094 0.160 0.000 1.486 140 V CA 0.275 62.645 62.300 0.117 0.000 0.635 140 V CB -0.158 31.731 31.823 0.109 0.000 1.369 140 V HN 1.130 nan 8.190 nan 0.000 0.377 141 H N -1.468 117.646 119.070 0.074 0.000 5.243 141 H HA 0.199 4.755 4.556 -0.000 0.000 0.088 141 H C 0.057 175.429 175.328 0.072 0.000 1.308 141 H CA 0.109 56.203 56.048 0.077 0.000 0.628 141 H CB 0.036 29.838 29.762 0.067 0.000 1.525 141 H HN 0.575 nan 8.280 nan 0.000 0.092 142 N N 2.087 120.897 118.700 0.183 0.000 2.920 142 N HA 0.130 4.870 4.740 -0.000 0.000 0.310 142 N C -1.127 174.420 175.510 0.062 0.000 1.384 142 N CA -0.014 53.080 53.050 0.075 0.000 1.083 142 N CB 0.018 38.500 38.487 -0.010 0.000 1.389 142 N HN 0.155 nan 8.380 nan 0.000 0.521 143 V N 1.068 121.018 119.914 0.060 0.000 2.625 143 V HA -0.090 4.030 4.120 -0.000 0.000 0.305 143 V C 1.065 177.156 176.094 -0.005 0.000 1.055 143 V CA 0.382 62.698 62.300 0.027 0.000 1.209 143 V CB 0.032 31.864 31.823 0.015 0.000 0.877 143 V HN 0.444 nan 8.190 nan 0.000 0.489 144 E N 3.360 123.556 120.200 -0.007 0.000 2.314 144 E HA 0.386 4.736 4.350 -0.000 0.000 0.262 144 E C 0.527 177.100 176.600 -0.046 0.000 1.093 144 E CA -0.516 55.869 56.400 -0.025 0.000 0.908 144 E CB 1.160 30.855 29.700 -0.007 0.000 1.091 144 E HN 0.644 nan 8.360 nan 0.000 0.425 145 M N 0.733 120.296 119.600 -0.061 0.000 2.838 145 M HA 0.170 4.650 4.480 -0.000 0.000 0.251 145 M C 0.012 176.259 176.300 -0.088 0.000 1.393 145 M CA 0.195 55.441 55.300 -0.091 0.000 1.196 145 M CB 0.614 33.157 32.600 -0.096 0.000 1.276 145 M HN 0.083 nan 8.290 nan 0.000 0.541 146 K N 1.389 121.757 120.400 -0.055 0.000 2.159 146 K HA 0.307 4.627 4.320 -0.000 0.000 0.266 146 K C -2.017 174.572 176.600 -0.019 0.000 0.975 146 K CA -1.980 54.288 56.287 -0.033 0.000 0.865 146 K CB 1.020 33.509 32.500 -0.017 0.000 1.087 146 K HN -0.132 nan 8.250 nan 0.000 0.446 147 P HA -0.145 nan 4.420 nan 0.000 0.227 147 P C 0.534 177.835 177.300 0.001 0.000 1.145 147 P CA 1.047 64.144 63.100 -0.006 0.000 0.769 147 P CB 0.362 32.058 31.700 -0.007 0.000 0.769 148 G N -1.054 107.748 108.800 0.003 0.000 3.873 148 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.232 148 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.232 148 G C 1.096 176.004 174.900 0.013 0.000 1.097 148 G CA -0.164 44.943 45.100 0.011 0.000 0.889 148 G HN 0.157 nan 8.290 nan 0.000 0.532 149 K N 0.583 120.985 120.400 0.003 0.000 2.519 149 K HA 0.159 4.479 4.320 -0.000 0.000 0.196 149 K C 1.810 178.411 176.600 0.001 0.000 1.041 149 K CA 1.190 57.475 56.287 -0.002 0.000 0.954 149 K CB -0.207 32.282 32.500 -0.019 0.000 0.774 149 K HN 0.465 nan 8.250 nan 0.000 0.480 150 G N -0.874 107.937 108.800 0.019 0.000 2.339 150 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.209 150 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.209 150 G C 0.385 175.309 174.900 0.039 0.000 1.015 150 G CA -0.217 44.917 45.100 0.057 0.000 0.635 150 G HN 0.810 nan 8.290 nan 0.000 0.499 151 G N -0.314 108.458 108.800 -0.047 0.000 3.292 151 G HA2 0.421 4.381 3.960 -0.000 0.000 0.636 151 G HA3 0.421 4.381 3.960 -0.000 0.000 0.636 151 G C -0.460 174.309 174.900 -0.219 0.000 1.069 151 G CA 0.684 45.744 45.100 -0.067 0.000 0.890 151 G HN 1.776 nan 8.290 nan 0.000 0.427 152 Q N 0.286 119.957 119.800 -0.215 0.000 2.490 152 Q HA 0.845 5.185 4.340 -0.000 0.000 0.255 152 Q C -0.449 175.465 176.000 -0.143 0.000 0.997 152 Q CA -0.911 54.721 55.803 -0.286 0.000 0.709 152 Q CB 2.436 30.984 28.738 -0.316 0.000 1.255 152 Q HN 1.147 nan 8.270 nan 0.000 0.486 153 L N 0.816 121.984 121.223 -0.092 0.000 3.077 153 L HA 0.595 4.935 4.340 -0.000 0.000 0.254 153 L C -1.178 175.696 176.870 0.007 0.000 0.959 153 L CA 0.558 55.373 54.840 -0.040 0.000 1.030 153 L CB 1.926 43.962 42.059 -0.038 0.000 1.679 153 L HN 0.845 nan 8.230 nan 0.000 0.468 154 A N 3.366 126.192 122.820 0.010 0.000 2.136 154 A HA -0.204 4.116 4.320 -0.000 0.000 0.274 154 A C 0.800 178.444 177.584 0.101 0.000 1.388 154 A CA 1.800 53.862 52.037 0.041 0.000 0.741 154 A CB -1.056 17.968 19.000 0.040 0.000 1.173 154 A HN 0.775 nan 8.150 nan 0.000 0.329 155 R N 0.050 120.603 120.500 0.088 0.000 2.513 155 R HA 0.202 4.542 4.340 -0.000 0.000 0.245 155 R C 0.940 177.302 176.300 0.102 0.000 0.908 155 R CA 0.446 56.624 56.100 0.129 0.000 1.023 155 R CB 0.284 30.669 30.300 0.141 0.000 1.338 155 R HN 0.594 nan 8.270 nan 0.000 0.575 156 S N 1.478 117.217 115.700 0.064 0.000 2.572 156 S HA 0.324 4.794 4.470 -0.000 0.000 0.279 156 S C 0.370 174.977 174.600 0.012 0.000 1.341 156 S CA -0.447 57.770 58.200 0.028 0.000 1.043 156 S CB 0.619 63.832 63.200 0.022 0.000 0.887 156 S HN 0.365 nan 8.310 nan 0.000 0.516 157 A N 3.263 126.040 122.820 -0.072 0.000 2.573 157 A HA 0.426 4.745 4.320 -0.000 0.000 0.250 157 A C 1.593 179.174 177.584 -0.004 0.000 1.049 157 A CA 0.592 52.581 52.037 -0.081 0.000 0.767 157 A CB -1.411 17.424 19.000 -0.275 0.000 0.965 157 A HN 2.086 nan 8.150 nan 0.000 0.514 158 G N 2.002 110.828 108.800 0.043 0.000 2.217 158 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.246 158 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.246 158 G C 0.736 175.738 174.900 0.171 0.000 0.990 158 G CA 0.951 46.099 45.100 0.079 0.000 0.627 158 G HN 2.128 nan 8.290 nan 0.000 0.522 159 T N -0.969 113.678 114.554 0.156 0.000 2.701 159 T HA 0.575 4.925 4.350 -0.000 0.000 0.303 159 T C -0.100 174.781 174.700 0.301 0.000 1.030 159 T CA 0.815 63.025 62.100 0.184 0.000 1.010 159 T CB 1.373 70.282 68.868 0.069 0.000 1.007 159 T HN 1.931 nan 8.240 nan 0.000 0.532 160 Y N -3.275 117.033 120.300 0.013 0.000 2.643 160 Y HA 0.555 5.105 4.550 -0.000 0.000 0.347 160 Y C -1.930 173.979 175.900 0.014 0.000 1.208 160 Y CA -1.685 56.417 58.100 0.003 0.000 1.245 160 Y CB 0.241 38.687 38.460 -0.025 0.000 1.369 160 Y HN 0.578 nan 8.280 nan 0.000 0.487 161 V N 3.295 123.231 119.914 0.036 0.000 2.815 161 V HA 0.515 4.635 4.120 -0.000 0.000 0.314 161 V C -0.513 175.623 176.094 0.070 0.000 1.064 161 V CA -0.752 61.527 62.300 -0.035 0.000 0.952 161 V CB 1.950 33.763 31.823 -0.017 0.000 1.020 161 V HN 0.879 nan 8.190 nan 0.000 0.439 162 Q N 1.992 121.817 119.800 0.041 0.000 2.297 162 Q HA 0.652 4.992 4.340 -0.000 0.000 0.269 162 Q C -1.205 174.820 176.000 0.041 0.000 1.051 162 Q CA -0.740 55.106 55.803 0.071 0.000 0.869 162 Q CB 2.672 31.459 28.738 0.083 0.000 1.346 162 Q HN 0.606 nan 8.270 nan 0.000 0.457 163 I N 2.292 122.888 120.570 0.043 0.000 2.428 163 I HA 0.116 4.286 4.170 -0.000 0.000 0.279 163 I C 0.726 176.862 176.117 0.031 0.000 1.040 163 I CA -0.216 61.104 61.300 0.034 0.000 1.171 163 I CB 1.159 39.180 38.000 0.035 0.000 1.312 163 I HN 0.483 nan 8.210 nan 0.000 0.470 164 V N 4.448 124.379 119.914 0.027 0.000 2.488 164 V HA 0.124 4.244 4.120 -0.000 0.000 0.246 164 V C 1.041 177.150 176.094 0.026 0.000 1.046 164 V CA 1.165 63.480 62.300 0.025 0.000 1.053 164 V CB -0.619 31.217 31.823 0.021 0.000 0.679 164 V HN 0.818 nan 8.190 nan 0.000 0.458 165 A N 0.385 123.222 122.820 0.029 0.000 2.586 165 A HA 0.817 5.137 4.320 -0.000 0.000 0.290 165 A C -0.073 177.535 177.584 0.039 0.000 1.086 165 A CA -0.288 51.767 52.037 0.031 0.000 0.665 165 A CB 1.117 20.135 19.000 0.031 0.000 1.279 165 A HN 0.372 nan 8.150 nan 0.000 0.423 166 R N 0.606 121.131 120.500 0.041 0.000 2.481 166 R HA 0.201 4.541 4.340 -0.000 0.000 0.396 166 R C -1.313 175.018 176.300 0.051 0.000 0.950 166 R CA -0.453 55.677 56.100 0.051 0.000 1.095 166 R CB 0.110 30.433 30.300 0.039 0.000 1.472 166 R HN 0.513 nan 8.270 nan 0.000 0.628 167 D N 1.787 122.219 120.400 0.054 0.000 2.401 167 D HA 0.321 4.961 4.640 -0.000 0.000 0.254 167 D C 0.715 177.055 176.300 0.066 0.000 1.192 167 D CA 2.475 56.505 54.000 0.049 0.000 0.885 167 D CB 1.247 42.073 40.800 0.044 0.000 1.147 167 D HN 0.596 nan 8.370 nan 0.000 0.478 168 G N 2.402 111.228 108.800 0.043 0.000 2.728 168 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.294 168 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.294 168 G C 0.780 175.676 174.900 -0.006 0.000 1.342 168 G CA 0.076 45.196 45.100 0.032 0.000 0.866 168 G HN 0.691 nan 8.290 nan 0.000 0.534 169 A N -0.850 121.918 122.820 -0.086 0.000 2.225 169 A HA 0.338 4.658 4.320 -0.000 0.000 0.215 169 A C 0.924 178.352 177.584 -0.260 0.000 1.164 169 A CA 1.576 53.492 52.037 -0.202 0.000 0.710 169 A CB -0.333 18.479 19.000 -0.313 0.000 0.780 169 A HN 0.816 nan 8.150 nan 0.000 0.473 170 Y N -2.281 118.027 120.300 0.012 0.000 2.453 170 Y HA 0.519 5.069 4.550 -0.000 0.000 0.326 170 Y C 0.054 175.955 175.900 0.003 0.000 1.186 170 Y CA -0.936 57.168 58.100 0.006 0.000 1.200 170 Y CB 1.736 40.212 38.460 0.026 0.000 1.247 170 Y HN -0.140 nan 8.280 nan 0.000 0.482 171 V N 1.589 121.628 119.914 0.208 0.000 2.540 171 V HA 0.313 4.433 4.120 -0.000 0.000 0.302 171 V C -0.342 175.795 176.094 0.072 0.000 1.035 171 V CA -0.771 61.591 62.300 0.103 0.000 0.873 171 V CB 2.062 33.924 31.823 0.066 0.000 0.992 171 V HN 0.831 nan 8.190 nan 0.000 0.428 172 T N 6.252 120.836 114.554 0.050 0.000 2.795 172 T HA 0.720 5.070 4.350 -0.000 0.000 0.282 172 T C -0.753 173.956 174.700 0.016 0.000 0.980 172 T CA -0.569 61.546 62.100 0.024 0.000 1.012 172 T CB 0.718 69.600 68.868 0.024 0.000 0.936 172 T HN 0.485 nan 8.240 nan 0.000 0.457 173 L N 1.592 122.817 121.223 0.002 0.000 2.323 173 L HA 0.735 5.075 4.340 -0.000 0.000 0.265 173 L C -0.250 176.612 176.870 -0.013 0.000 1.012 173 L CA -1.438 53.401 54.840 -0.001 0.000 0.820 173 L CB 1.307 43.364 42.059 -0.002 0.000 1.334 173 L HN 0.737 nan 8.230 nan 0.000 0.427 174 R N 1.203 121.692 120.500 -0.018 0.000 2.207 174 R HA 0.665 5.005 4.340 -0.000 0.000 0.334 174 R C -0.883 175.370 176.300 -0.079 0.000 1.013 174 R CA -0.207 55.871 56.100 -0.037 0.000 0.858 174 R CB 0.410 30.695 30.300 -0.024 0.000 1.094 174 R HN 0.723 nan 8.270 nan 0.000 0.457 175 L N 3.851 125.025 121.223 -0.082 0.000 2.439 175 L HA 0.405 4.745 4.340 -0.000 0.000 0.259 175 L C 1.573 178.346 176.870 -0.161 0.000 1.129 175 L CA -1.026 53.748 54.840 -0.111 0.000 0.803 175 L CB 0.856 42.873 42.059 -0.070 0.000 1.161 175 L HN 0.562 nan 8.230 nan 0.000 0.462 176 R N 0.656 121.033 120.500 -0.205 0.000 2.159 176 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 176 R C 2.201 178.434 176.300 -0.113 0.000 1.131 176 R CA 1.526 57.490 56.100 -0.226 0.000 0.982 176 R CB -0.613 29.567 30.300 -0.200 0.000 0.868 176 R HN 0.856 nan 8.270 nan 0.000 0.453 177 S N -1.371 114.283 115.700 -0.076 0.000 2.507 177 S HA -0.003 4.467 4.470 -0.000 0.000 0.235 177 S C 1.504 176.081 174.600 -0.038 0.000 0.988 177 S CA 1.185 59.359 58.200 -0.042 0.000 0.944 177 S CB 0.183 63.365 63.200 -0.030 0.000 0.762 177 S HN 0.482 nan 8.310 nan 0.000 0.526 178 G N 0.871 109.640 108.800 -0.052 0.000 2.284 178 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.230 178 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.230 178 G C -0.086 174.797 174.900 -0.029 0.000 1.021 178 G CA 0.148 45.226 45.100 -0.037 0.000 0.619 178 G HN 0.756 nan 8.290 nan 0.000 0.510 179 E N 0.950 121.134 120.200 -0.027 0.000 2.452 179 E HA 0.363 4.713 4.350 -0.000 0.000 0.261 179 E C 0.270 176.858 176.600 -0.020 0.000 0.987 179 E CA 0.162 56.551 56.400 -0.018 0.000 0.926 179 E CB 0.085 29.776 29.700 -0.015 0.000 0.934 179 E HN 0.393 nan 8.360 nan 0.000 0.452 180 M N 4.898 124.492 119.600 -0.011 0.000 2.044 180 M HA 0.300 4.780 4.480 -0.000 0.000 0.333 180 M C -0.221 176.077 176.300 -0.002 0.000 1.004 180 M CA -0.339 54.956 55.300 -0.009 0.000 0.954 180 M CB 1.498 34.096 32.600 -0.004 0.000 1.468 180 M HN 0.384 nan 8.290 nan 0.000 0.414 181 R N 2.228 122.724 120.500 -0.006 0.000 2.803 181 R HA 0.569 4.909 4.340 -0.000 0.000 0.276 181 R C -1.031 175.257 176.300 -0.020 0.000 0.978 181 R CA -0.699 55.402 56.100 0.003 0.000 0.939 181 R CB 1.945 32.248 30.300 0.005 0.000 1.179 181 R HN 0.507 nan 8.270 nan 0.000 0.472 182 K N 1.241 121.622 120.400 -0.032 0.000 2.098 182 K HA 0.469 4.789 4.320 -0.000 0.000 0.261 182 K C -1.066 175.404 176.600 -0.216 0.000 0.987 182 K CA -0.697 55.533 56.287 -0.095 0.000 0.916 182 K CB 2.025 34.442 32.500 -0.139 0.000 1.039 182 K HN 0.215 nan 8.250 nan 0.000 0.455 183 V N 1.177 121.013 119.914 -0.130 0.000 3.141 183 V HA 0.077 4.197 4.120 -0.000 0.000 0.312 183 V C 0.485 176.630 176.094 0.085 0.000 1.157 183 V CA -0.550 61.666 62.300 -0.141 0.000 1.041 183 V CB 2.052 33.828 31.823 -0.078 0.000 1.071 183 V HN 0.809 nan 8.190 nan 0.000 0.441 184 E N 2.146 122.377 120.200 0.052 0.000 2.393 184 E HA -0.109 4.241 4.350 -0.000 0.000 0.201 184 E C 1.113 177.749 176.600 0.060 0.000 1.025 184 E CA 1.014 57.494 56.400 0.133 0.000 0.856 184 E CB -0.368 29.346 29.700 0.023 0.000 0.771 184 E HN 1.146 nan 8.360 nan 0.000 0.526 185 A N 1.852 124.711 122.820 0.066 0.000 2.466 185 A HA -0.225 4.095 4.320 -0.000 0.000 0.295 185 A C 0.413 177.991 177.584 -0.011 0.000 1.465 185 A CA 1.322 53.378 52.037 0.030 0.000 0.744 185 A CB -1.441 17.584 19.000 0.041 0.000 1.098 185 A HN 0.283 nan 8.150 nan 0.000 0.402 186 D N -2.690 117.706 120.400 -0.007 0.000 3.360 186 D HA 0.102 4.742 4.640 -0.000 0.000 0.383 186 D C -0.538 175.758 176.300 -0.007 0.000 1.046 186 D CA 0.764 54.755 54.000 -0.017 0.000 0.932 186 D CB -0.519 40.258 40.800 -0.038 0.000 1.778 186 D HN 1.112 nan 8.370 nan 0.000 0.293 187 C N 1.152 120.452 119.300 0.000 0.000 2.481 187 C HA 0.832 5.292 4.460 -0.000 0.000 0.324 187 C C 0.541 175.538 174.990 0.012 0.000 1.170 187 C CA -1.445 57.575 59.018 0.003 0.000 1.361 187 C CB 0.715 28.451 27.740 -0.006 0.000 1.977 187 C HN -0.002 nan 8.230 nan 0.000 0.459 188 R N 1.266 121.778 120.500 0.020 0.000 2.861 188 R HA 0.455 4.795 4.340 -0.000 0.000 0.268 188 R C 0.944 177.266 176.300 0.036 0.000 1.027 188 R CA 0.863 56.981 56.100 0.029 0.000 1.163 188 R CB 0.204 30.525 30.300 0.034 0.000 1.060 188 R HN 0.994 nan 8.270 nan 0.000 0.483 189 A N -0.613 122.236 122.820 0.048 0.000 1.780 189 A HA 0.268 4.588 4.320 -0.000 0.000 0.208 189 A C -0.566 177.076 177.584 0.097 0.000 1.761 189 A CA 0.577 52.654 52.037 0.066 0.000 1.183 189 A CB -0.144 18.896 19.000 0.066 0.000 1.162 189 A HN 0.673 nan 8.150 nan 0.000 0.472 190 T N 0.636 115.248 114.554 0.097 0.000 0.542 190 T HA -0.030 4.319 4.350 -0.000 0.000 0.774 190 T C -0.789 174.043 174.700 0.219 0.000 0.992 190 T CA 0.077 62.260 62.100 0.139 0.000 4.076 190 T CB -0.828 68.088 68.868 0.081 0.000 2.303 190 T HN 0.578 nan 8.240 nan 0.000 0.398 191 L N 2.069 123.400 121.223 0.181 0.000 2.325 191 L HA 0.790 5.130 4.340 -0.000 0.000 0.279 191 L C 1.236 178.134 176.870 0.046 0.000 1.054 191 L CA 1.151 56.054 54.840 0.104 0.000 0.804 191 L CB 0.531 42.627 42.059 0.061 0.000 1.200 191 L HN 1.708 nan 8.230 nan 0.000 0.436 192 G N 2.532 111.299 108.800 -0.055 0.000 3.209 192 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 192 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 192 G C -0.531 174.142 174.900 -0.377 0.000 1.065 192 G CA -0.973 44.027 45.100 -0.167 0.000 0.812 192 G HN 0.626 nan 8.290 nan 0.000 0.573 193 E N 0.166 120.220 120.200 -0.244 0.000 2.481 193 E HA 0.287 4.637 4.350 -0.000 0.000 0.263 193 E C 1.117 177.533 176.600 -0.306 0.000 0.992 193 E CA -0.044 56.238 56.400 -0.197 0.000 0.938 193 E CB 1.009 30.608 29.700 -0.170 0.000 0.933 193 E HN 1.393 nan 8.360 nan 0.000 0.453 194 V N 3.573 123.380 119.914 -0.178 0.000 2.617 194 V HA 0.181 4.301 4.120 -0.000 0.000 0.304 194 V C 1.088 177.184 176.094 0.003 0.000 1.040 194 V CA 0.751 63.038 62.300 -0.022 0.000 1.149 194 V CB 0.228 32.161 31.823 0.184 0.000 0.914 194 V HN 0.730 nan 8.190 nan 0.000 0.487 195 G N 4.831 113.650 108.800 0.032 0.000 2.443 195 G HA2 0.021 3.981 3.960 -0.000 0.000 0.286 195 G HA3 0.021 3.981 3.960 -0.000 0.000 0.286 195 G C 0.652 175.562 174.900 0.018 0.000 1.393 195 G CA 0.719 45.828 45.100 0.015 0.000 1.080 195 G HN 1.459 nan 8.290 nan 0.000 0.566 196 N N -2.825 115.884 118.700 0.015 0.000 3.084 196 N HA -0.354 4.386 4.740 -0.000 0.000 0.197 196 N C 1.594 177.119 175.510 0.025 0.000 0.452 196 N CA 2.833 55.894 53.050 0.018 0.000 1.891 196 N CB -1.303 37.191 38.487 0.012 0.000 1.456 196 N HN 2.110 nan 8.380 nan 0.000 0.380 197 A N -0.193 122.651 122.820 0.039 0.000 1.470 197 A HA -0.315 4.005 4.320 -0.000 0.000 0.224 197 A C 0.197 177.833 177.584 0.087 0.000 0.453 197 A CA 2.415 54.485 52.037 0.055 0.000 1.102 197 A CB -2.366 16.648 19.000 0.022 0.000 1.462 197 A HN 0.943 nan 8.150 nan 0.000 0.719 198 E N 0.309 120.548 120.200 0.064 0.000 1.800 198 E HA 0.337 4.687 4.350 -0.000 0.000 0.262 198 E C 0.310 176.976 176.600 0.109 0.000 1.219 198 E CA 0.779 57.216 56.400 0.061 0.000 1.051 198 E CB -0.418 29.297 29.700 0.027 0.000 1.074 198 E HN 1.028 nan 8.360 nan 0.000 0.433 199 H N 3.008 122.080 119.070 0.003 0.000 3.640 199 H HA 0.127 4.683 4.556 -0.000 0.000 0.240 199 H C 1.323 176.660 175.328 0.015 0.000 1.003 199 H CA 0.381 56.431 56.048 0.004 0.000 1.082 199 H CB 0.204 29.974 29.762 0.014 0.000 1.327 199 H HN 0.427 nan 8.280 nan 0.000 0.692 200 M N 0.683 120.306 119.600 0.038 0.000 2.561 200 M HA 0.262 4.742 4.480 -0.000 0.000 0.238 200 M C 0.279 176.554 176.300 -0.042 0.000 1.131 200 M CA 0.649 55.939 55.300 -0.016 0.000 1.046 200 M CB 0.327 32.972 32.600 0.076 0.000 1.532 200 M HN 0.143 nan 8.290 nan 0.000 0.497 201 L N 1.250 122.449 121.223 -0.040 0.000 2.446 201 L HA 0.166 4.506 4.340 -0.000 0.000 0.219 201 L C 1.390 178.230 176.870 -0.050 0.000 1.116 201 L CA -0.096 54.726 54.840 -0.030 0.000 0.844 201 L CB -0.612 41.440 42.059 -0.011 0.000 0.970 201 L HN 0.475 nan 8.230 nan 0.000 0.457 202 R N 0.370 120.810 120.500 -0.099 0.000 2.623 202 R HA 0.065 4.405 4.340 -0.000 0.000 0.271 202 R C 0.352 176.610 176.300 -0.071 0.000 1.043 202 R CA 0.047 56.090 56.100 -0.095 0.000 1.083 202 R CB 1.006 31.209 30.300 -0.163 0.000 0.974 202 R HN -0.114 nan 8.270 nan 0.000 0.436 203 V N 4.782 124.673 119.914 -0.038 0.000 3.477 203 V HA 0.089 4.209 4.120 -0.000 0.000 0.297 203 V C 1.262 177.338 176.094 -0.030 0.000 1.433 203 V CA 0.217 62.501 62.300 -0.026 0.000 1.052 203 V CB -0.756 31.070 31.823 0.004 0.000 0.895 203 V HN 1.045 nan 8.190 nan 0.000 0.438 204 L N 0.119 121.326 121.223 -0.027 0.000 3.844 204 L HA -0.367 3.973 4.340 -0.000 0.000 0.053 204 L C 1.696 178.550 176.870 -0.026 0.000 4.173 204 L CA 1.577 56.397 54.840 -0.033 0.000 0.839 204 L CB -2.085 39.932 42.059 -0.071 0.000 3.418 204 L HN 0.517 nan 8.230 nan 0.000 0.866 205 G N -0.055 108.719 108.800 -0.044 0.000 2.796 205 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.198 205 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.198 205 G C -0.057 174.812 174.900 -0.050 0.000 1.062 205 G CA 0.489 45.584 45.100 -0.009 0.000 0.752 205 G HN 0.814 nan 8.290 nan 0.000 0.487 206 K N -0.484 119.846 120.400 -0.116 0.000 2.495 206 K HA 0.876 5.196 4.320 -0.000 0.000 0.268 206 K C 1.205 177.689 176.600 -0.194 0.000 1.008 206 K CA -0.048 56.155 56.287 -0.141 0.000 0.882 206 K CB 1.465 33.875 32.500 -0.150 0.000 1.443 206 K HN 0.688 nan 8.250 nan 0.000 0.447 207 A N 1.024 123.745 122.820 -0.165 0.000 1.835 207 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 207 A C 2.142 179.580 177.584 -0.243 0.000 1.199 207 A CA 2.206 54.145 52.037 -0.162 0.000 0.615 207 A CB -1.809 17.127 19.000 -0.108 0.000 0.838 207 A HN 0.933 nan 8.150 nan 0.000 0.444 208 G N -0.602 108.028 108.800 -0.283 0.000 2.485 208 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.221 208 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.221 208 G C 1.613 175.999 174.900 -0.858 0.000 1.115 208 G CA 1.553 46.419 45.100 -0.391 0.000 0.751 208 G HN 0.909 nan 8.290 nan 0.000 0.567 209 A N 0.719 122.920 122.820 -1.031 0.000 1.972 209 A HA 0.291 4.611 4.320 -0.000 0.000 0.219 209 A C 2.705 179.811 177.584 -0.797 0.000 1.169 209 A CA 2.192 53.386 52.037 -1.405 0.000 0.635 209 A CB -0.444 18.166 19.000 -0.650 0.000 0.810 209 A HN 0.750 nan 8.150 nan 0.000 0.446 210 A N -0.955 121.619 122.820 -0.411 0.000 1.943 210 A HA 0.059 4.379 4.320 -0.000 0.000 0.213 210 A C 2.157 179.693 177.584 -0.080 0.000 1.181 210 A CA 0.707 52.645 52.037 -0.164 0.000 0.653 210 A CB -0.276 18.658 19.000 -0.110 0.000 0.833 210 A HN 0.330 nan 8.150 nan 0.000 0.451 211 R N -0.086 120.346 120.500 -0.113 0.000 2.082 211 R HA -0.192 4.147 4.340 -0.000 0.000 0.234 211 R C 1.704 178.082 176.300 0.130 0.000 1.136 211 R CA 1.665 57.768 56.100 0.005 0.000 0.935 211 R CB -1.417 28.881 30.300 -0.002 0.000 0.842 211 R HN 0.915 nan 8.270 nan 0.000 0.430 212 W N 1.910 123.247 121.300 0.061 0.000 3.315 212 W HA 0.154 4.814 4.660 -0.000 0.000 0.263 212 W C 0.763 177.333 176.519 0.084 0.000 1.336 212 W CA -0.808 56.585 57.345 0.081 0.000 1.544 212 W CB -0.786 28.721 29.460 0.077 0.000 1.068 212 W HN -0.050 nan 8.180 nan 0.000 0.741 213 R N -0.492 120.207 120.500 0.332 0.000 2.400 213 R HA 0.588 4.928 4.340 -0.000 0.000 0.112 213 R C 1.603 178.014 176.300 0.185 0.000 1.488 213 R CA 0.366 56.620 56.100 0.256 0.000 1.275 213 R CB -0.295 30.116 30.300 0.186 0.000 1.084 213 R HN -0.002 nan 8.270 nan 0.000 0.426 214 G N -0.192 108.690 108.800 0.137 0.000 3.651 214 G HA2 0.238 4.198 3.960 -0.000 0.000 0.267 214 G HA3 0.238 4.198 3.960 -0.000 0.000 0.267 214 G C -1.033 173.927 174.900 0.101 0.000 1.009 214 G CA -0.112 45.059 45.100 0.117 0.000 0.866 214 G HN 0.128 nan 8.290 nan 0.000 0.488 215 V N 2.518 122.484 119.914 0.087 0.000 2.407 215 V HA 0.487 4.607 4.120 -0.000 0.000 0.278 215 V C -0.069 176.072 176.094 0.078 0.000 1.037 215 V CA -1.043 61.307 62.300 0.083 0.000 0.900 215 V CB 1.208 33.058 31.823 0.046 0.000 0.983 215 V HN 0.180 nan 8.190 nan 0.000 0.459 216 R N 4.203 124.776 120.500 0.122 0.000 2.500 216 R HA 0.473 4.813 4.340 -0.000 0.000 0.277 216 R C -2.449 173.921 176.300 0.116 0.000 1.026 216 R CA -2.006 54.163 56.100 0.115 0.000 1.058 216 R CB 0.547 30.925 30.300 0.130 0.000 1.078 216 R HN 0.381 nan 8.270 nan 0.000 0.509 217 P HA 0.015 nan 4.420 nan 0.000 0.273 217 P C -0.558 176.765 177.300 0.038 0.000 1.252 217 P CA 0.286 63.400 63.100 0.023 0.000 0.809 217 P CB 0.409 32.124 31.700 0.026 0.000 1.017 218 T N -0.890 113.640 114.554 -0.041 0.000 3.011 218 T HA 0.358 4.707 4.350 -0.000 0.000 0.303 218 T C -0.821 173.883 174.700 0.007 0.000 0.997 218 T CA -0.554 61.510 62.100 -0.061 0.000 1.007 218 T CB 0.747 69.441 68.868 -0.290 0.000 1.017 218 T HN 0.001 nan 8.240 nan 0.000 0.443 219 V N 3.871 123.823 119.914 0.063 0.000 2.348 219 V HA 0.385 4.505 4.120 -0.000 0.000 0.270 219 V C 0.447 176.544 176.094 0.005 0.000 1.037 219 V CA -1.063 61.252 62.300 0.026 0.000 0.872 219 V CB 0.129 31.970 31.823 0.029 0.000 1.002 219 V HN 0.714 nan 8.190 nan 0.000 0.464 220 R N 3.355 123.843 120.500 -0.019 0.000 2.491 220 R HA 0.356 4.696 4.340 -0.000 0.000 0.283 220 R C 1.677 177.895 176.300 -0.138 0.000 1.072 220 R CA 0.407 56.481 56.100 -0.042 0.000 1.048 220 R CB 0.161 30.457 30.300 -0.007 0.000 0.983 220 R HN 0.809 nan 8.270 nan 0.000 0.450 221 G N 0.955 109.551 108.800 -0.341 0.000 2.556 221 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.220 221 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.220 221 G C 1.365 176.074 174.900 -0.318 0.000 1.156 221 G CA 1.716 46.355 45.100 -0.768 0.000 0.766 221 G HN 0.653 nan 8.290 nan 0.000 0.583 222 T N 0.726 115.155 114.554 -0.208 0.000 2.929 222 T HA 0.116 4.466 4.350 -0.000 0.000 0.271 222 T C 2.484 177.110 174.700 -0.123 0.000 1.085 222 T CA 1.830 63.801 62.100 -0.214 0.000 1.125 222 T CB -0.398 68.336 68.868 -0.223 0.000 0.874 222 T HN 0.391 nan 8.240 nan 0.000 0.494 223 A N 0.967 123.732 122.820 -0.093 0.000 2.119 223 A HA 0.282 4.602 4.320 -0.000 0.000 0.217 223 A C 1.396 178.947 177.584 -0.056 0.000 1.153 223 A CA 0.881 52.883 52.037 -0.059 0.000 0.692 223 A CB -0.497 18.479 19.000 -0.041 0.000 0.799 223 A HN 0.796 nan 8.150 nan 0.000 0.458 224 M N -2.132 117.426 119.600 -0.070 0.000 2.734 224 M HA 0.502 4.982 4.480 -0.000 0.000 0.264 224 M C -0.653 175.621 176.300 -0.045 0.000 1.080 224 M CA -0.830 54.442 55.300 -0.047 0.000 0.981 224 M CB 0.304 32.885 32.600 -0.032 0.000 1.514 224 M HN -0.003 nan 8.290 nan 0.000 0.569 225 N N -0.119 118.562 118.700 -0.031 0.000 2.472 225 N HA 0.390 5.130 4.740 -0.000 0.000 0.289 225 N C -2.321 173.172 175.510 -0.028 0.000 1.156 225 N CA -1.327 51.704 53.050 -0.032 0.000 0.940 225 N CB 1.320 39.789 38.487 -0.029 0.000 1.200 225 N HN 0.352 nan 8.380 nan 0.000 0.511 226 P HA -0.247 nan 4.420 nan 0.000 0.211 226 P C 1.275 178.548 177.300 -0.044 0.000 1.181 226 P CA 1.508 64.588 63.100 -0.034 0.000 0.929 226 P CB -0.042 31.638 31.700 -0.033 0.000 0.789 227 V N -0.222 119.666 119.914 -0.043 0.000 2.251 227 V HA -0.374 3.746 4.120 -0.000 0.000 0.259 227 V C 1.898 177.947 176.094 -0.075 0.000 1.078 227 V CA 2.639 64.908 62.300 -0.052 0.000 1.072 227 V CB -2.034 29.764 31.823 -0.042 0.000 0.681 227 V HN 0.119 nan 8.190 nan 0.000 0.454 228 D N -0.926 119.435 120.400 -0.064 0.000 2.075 228 D HA -0.071 4.569 4.640 -0.000 0.000 0.196 228 D C 1.152 177.380 176.300 -0.121 0.000 0.985 228 D CA 1.760 55.711 54.000 -0.081 0.000 0.834 228 D CB -0.225 40.550 40.800 -0.042 0.000 0.987 228 D HN 0.639 nan 8.370 nan 0.000 0.452 229 H N -0.247 118.718 119.070 -0.174 0.000 2.572 229 H HA 0.181 4.737 4.556 -0.000 0.000 0.359 229 H C -1.928 173.275 175.328 -0.207 0.000 1.134 229 H CA -1.929 53.984 56.048 -0.226 0.000 1.187 229 H CB 2.642 32.286 29.762 -0.195 0.000 1.597 229 H HN -0.300 nan 8.280 nan 0.000 0.524 230 P HA -0.109 nan 4.420 nan 0.000 0.220 230 P C 0.508 177.851 177.300 0.072 0.000 1.144 230 P CA 1.481 64.489 63.100 -0.154 0.000 0.800 230 P CB 0.178 31.693 31.700 -0.309 0.000 0.772 231 H N -1.809 117.447 119.070 0.308 0.000 2.370 231 H HA 0.188 4.744 4.556 -0.000 0.000 0.304 231 H C 1.234 176.433 175.328 -0.215 0.000 1.055 231 H CA 0.124 56.105 56.048 -0.112 0.000 1.373 231 H CB -0.664 28.901 29.762 -0.328 0.000 1.423 231 H HN 0.010 nan 8.280 nan 0.000 0.533 232 G N 2.002 110.798 108.800 -0.007 0.000 2.019 232 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.240 232 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.240 232 G C 0.725 175.564 174.900 -0.102 0.000 0.699 232 G CA 0.372 45.436 45.100 -0.059 0.000 1.045 232 G HN 0.555 nan 8.290 nan 0.000 0.365 233 G N 0.634 109.339 108.800 -0.159 0.000 2.732 233 G HA2 0.571 4.531 3.960 -0.000 0.000 0.244 233 G HA3 0.571 4.531 3.960 -0.000 0.000 0.244 233 G C 1.066 175.913 174.900 -0.089 0.000 1.226 233 G CA 0.274 45.276 45.100 -0.163 0.000 0.860 233 G HN 0.969 nan 8.290 nan 0.000 0.583 234 G N -0.944 107.815 108.800 -0.069 0.000 2.624 234 G HA2 0.394 4.354 3.960 -0.000 0.000 0.217 234 G HA3 0.394 4.354 3.960 -0.000 0.000 0.217 234 G C -0.388 174.494 174.900 -0.031 0.000 1.506 234 G CA -0.373 44.702 45.100 -0.041 0.000 1.072 234 G HN 0.527 nan 8.290 nan 0.000 0.568 235 E N 0.154 120.341 120.200 -0.020 0.000 2.129 235 E HA 0.472 4.822 4.350 -0.000 0.000 0.283 235 E C 0.460 177.054 176.600 -0.011 0.000 1.080 235 E CA 0.959 57.350 56.400 -0.015 0.000 0.867 235 E CB 0.427 30.120 29.700 -0.011 0.000 1.056 235 E HN 1.115 nan 8.360 nan 0.000 0.404 236 G N 3.911 112.705 108.800 -0.011 0.000 2.851 236 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.272 236 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.272 236 G C 0.549 175.448 174.900 -0.002 0.000 1.100 236 G CA 0.127 45.223 45.100 -0.006 0.000 1.197 236 G HN 0.631 nan 8.290 nan 0.000 0.561 237 R N -0.358 120.139 120.500 -0.005 0.000 2.921 237 R HA -0.377 3.963 4.340 -0.000 0.000 0.193 237 R C 1.376 177.682 176.300 0.010 0.000 0.860 237 R CA 2.125 58.226 56.100 0.002 0.000 1.474 237 R CB -1.432 28.875 30.300 0.012 0.000 0.643 237 R HN 1.404 nan 8.270 nan 0.000 0.634 238 N N -2.023 116.698 118.700 0.035 0.000 6.631 238 N HA -0.193 4.547 4.740 -0.000 0.000 0.405 238 N C -0.233 175.359 175.510 0.137 0.000 0.935 238 N CA 1.775 54.861 53.050 0.061 0.000 1.347 238 N CB -0.543 37.956 38.487 0.020 0.000 0.808 238 N HN 0.375 nan 8.380 nan 0.000 0.362 239 F N -2.284 117.636 119.950 -0.049 0.000 4.551 239 F HA 0.469 4.996 4.527 -0.000 0.000 0.327 239 F C 0.872 176.637 175.800 -0.059 0.000 0.916 239 F CA 1.178 59.138 58.000 -0.066 0.000 0.800 239 F CB -0.081 38.864 39.000 -0.092 0.000 1.944 239 F HN 0.908 nan 8.300 nan 0.000 0.477 240 G N 1.928 111.001 108.800 0.456 0.000 2.159 240 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.170 240 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.170 240 G C -0.680 174.286 174.900 0.111 0.000 1.007 240 G CA -0.153 45.051 45.100 0.174 0.000 0.672 240 G HN 0.406 nan 8.290 nan 0.000 0.507 241 K N 0.799 121.360 120.400 0.268 0.000 2.207 241 K HA 0.484 4.804 4.320 -0.000 0.000 0.255 241 K C -0.410 176.331 176.600 0.235 0.000 0.941 241 K CA -1.090 55.289 56.287 0.154 0.000 0.825 241 K CB 1.160 33.745 32.500 0.142 0.000 1.119 241 K HN 0.216 nan 8.250 nan 0.000 0.430 242 H N 2.558 121.751 119.070 0.204 0.000 3.004 242 H HA 0.046 4.602 4.556 -0.000 0.000 0.316 242 H C -2.130 173.353 175.328 0.258 0.000 1.014 242 H CA -1.617 54.534 56.048 0.171 0.000 1.454 242 H CB -0.219 29.612 29.762 0.115 0.000 1.472 242 H HN 0.226 nan 8.280 nan 0.000 0.571 243 P HA 0.035 nan 4.420 nan 0.000 0.267 243 P C -0.372 177.162 177.300 0.390 0.000 1.205 243 P CA 0.079 63.438 63.100 0.431 0.000 0.765 243 P CB 0.716 32.546 31.700 0.216 0.000 0.828 244 V N -0.555 119.652 119.914 0.488 0.000 3.230 244 V HA 0.727 4.847 4.120 -0.000 0.000 0.302 244 V C -0.090 176.102 176.094 0.164 0.000 1.421 244 V CA -0.897 61.549 62.300 0.243 0.000 1.065 244 V CB 1.334 33.252 31.823 0.159 0.000 1.097 244 V HN 0.565 nan 8.190 nan 0.000 0.460 245 T N -2.365 112.263 114.554 0.123 0.000 2.816 245 T HA 0.538 4.888 4.350 -0.000 0.000 0.282 245 T C -2.008 172.645 174.700 -0.079 0.000 0.993 245 T CA -1.510 60.677 62.100 0.145 0.000 0.994 245 T CB 1.014 70.041 68.868 0.265 0.000 1.025 245 T HN 0.653 nan 8.240 nan 0.000 0.529 246 P HA 0.068 nan 4.420 nan 0.000 0.250 246 P C -0.165 176.604 177.300 -0.885 0.000 1.239 246 P CA 0.700 63.242 63.100 -0.930 0.000 0.756 246 P CB -0.150 30.936 31.700 -1.023 0.000 1.013 247 W N -1.299 119.870 121.300 -0.219 0.000 2.190 247 W HA 0.378 5.038 4.660 -0.000 0.000 0.337 247 W C 0.396 176.852 176.519 -0.105 0.000 0.911 247 W CA -0.409 56.852 57.345 -0.139 0.000 1.925 247 W CB 0.132 29.540 29.460 -0.086 0.000 1.134 247 W HN -0.006 nan 8.180 nan 0.000 0.536 248 G N 2.325 111.137 108.800 0.020 0.000 2.381 248 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.281 248 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.281 248 G C -0.934 174.014 174.900 0.080 0.000 0.984 248 G CA 0.164 45.283 45.100 0.032 0.000 1.339 248 G HN 0.067 nan 8.290 nan 0.000 0.485 249 V N 2.712 122.683 119.914 0.095 0.000 2.655 249 V HA 0.307 4.427 4.120 -0.000 0.000 0.301 249 V C 0.248 176.398 176.094 0.094 0.000 1.082 249 V CA -1.357 60.995 62.300 0.088 0.000 0.899 249 V CB 1.976 33.851 31.823 0.085 0.000 1.014 249 V HN 0.629 nan 8.190 nan 0.000 0.429 250 Q N 2.577 122.423 119.800 0.076 0.000 2.388 250 Q HA -0.017 4.323 4.340 -0.000 0.000 0.302 250 Q C 1.046 177.094 176.000 0.080 0.000 1.149 250 Q CA 0.400 56.249 55.803 0.077 0.000 1.014 250 Q CB 0.256 29.020 28.738 0.043 0.000 1.072 250 Q HN 0.817 nan 8.270 nan 0.000 0.395 251 T N 2.602 117.222 114.554 0.109 0.000 2.623 251 T HA -0.078 4.272 4.350 -0.000 0.000 0.254 251 T C 0.396 175.140 174.700 0.073 0.000 1.075 251 T CA 0.821 62.983 62.100 0.104 0.000 1.177 251 T CB 0.144 69.097 68.868 0.142 0.000 0.869 251 T HN 0.433 nan 8.240 nan 0.000 0.403 252 K N 1.605 122.047 120.400 0.071 0.000 2.336 252 K HA 0.388 4.708 4.320 -0.000 0.000 0.290 252 K C 0.776 177.394 176.600 0.030 0.000 1.067 252 K CA 0.325 56.639 56.287 0.045 0.000 0.962 252 K CB 0.530 33.052 32.500 0.037 0.000 1.008 252 K HN 0.545 nan 8.250 nan 0.000 0.467 253 G N 2.759 111.573 108.800 0.023 0.000 3.426 253 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.196 253 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.196 253 G C -0.459 174.447 174.900 0.011 0.000 1.763 253 G CA -0.743 44.364 45.100 0.012 0.000 1.210 253 G HN 0.388 nan 8.290 nan 0.000 0.472 254 K N 1.596 122.005 120.400 0.015 0.000 2.511 254 K HA 0.203 4.523 4.320 -0.000 0.000 0.280 254 K C 1.133 177.739 176.600 0.010 0.000 1.008 254 K CA 0.313 56.607 56.287 0.012 0.000 1.050 254 K CB 1.433 33.943 32.500 0.017 0.000 0.889 254 K HN 0.329 nan 8.250 nan 0.000 0.484 255 K N 0.653 121.055 120.400 0.004 0.000 2.007 255 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 255 K C 0.964 177.563 176.600 -0.001 0.000 1.047 255 K CA 1.915 58.202 56.287 0.001 0.000 0.937 255 K CB -0.187 32.311 32.500 -0.003 0.000 0.718 255 K HN 0.976 nan 8.250 nan 0.000 0.438 256 T N -2.252 112.299 114.554 -0.004 0.000 6.974 256 T HA -0.292 4.058 4.350 -0.000 0.000 0.287 256 T C 0.024 174.717 174.700 -0.013 0.000 2.146 256 T CA 1.109 63.203 62.100 -0.009 0.000 3.451 256 T CB -1.804 67.059 68.868 -0.008 0.000 1.630 256 T HN 0.357 nan 8.240 nan 0.000 1.173 257 R N 0.932 121.425 120.500 -0.012 0.000 2.316 257 R HA 0.502 4.842 4.340 -0.000 0.000 0.314 257 R C -0.772 175.517 176.300 -0.018 0.000 1.069 257 R CA 0.323 56.414 56.100 -0.014 0.000 0.959 257 R CB 0.342 30.635 30.300 -0.012 0.000 0.987 257 R HN 0.319 nan 8.270 nan 0.000 0.446 258 S N 4.260 119.947 115.700 -0.020 0.000 2.317 258 S HA 0.136 4.606 4.470 -0.000 0.000 0.144 258 S C -0.016 174.569 174.600 -0.025 0.000 1.660 258 S CA -0.735 57.451 58.200 -0.023 0.000 1.273 258 S CB 0.406 63.592 63.200 -0.024 0.000 1.330 258 S HN 0.715 nan 8.310 nan 0.000 0.395 259 N N 2.344 121.029 118.700 -0.026 0.000 2.517 259 N HA 0.121 4.861 4.740 -0.000 0.000 0.202 259 N C 1.118 176.605 175.510 -0.039 0.000 1.042 259 N CA 0.734 53.768 53.050 -0.027 0.000 0.952 259 N CB 0.073 38.548 38.487 -0.021 0.000 1.211 259 N HN 0.502 nan 8.380 nan 0.000 0.458 260 K N -0.282 120.088 120.400 -0.050 0.000 3.564 260 K HA -0.261 4.059 4.320 -0.000 0.000 0.278 260 K C 1.475 178.023 176.600 -0.088 0.000 1.048 260 K CA 1.511 57.760 56.287 -0.064 0.000 1.109 260 K CB -0.826 31.644 32.500 -0.050 0.000 1.405 260 K HN 0.185 nan 8.250 nan 0.000 0.452 261 R N 0.385 120.839 120.500 -0.077 0.000 2.093 261 R HA -0.041 4.299 4.340 -0.000 0.000 0.224 261 R C 1.835 178.037 176.300 -0.164 0.000 1.101 261 R CA 1.973 58.017 56.100 -0.093 0.000 0.979 261 R CB -0.019 30.254 30.300 -0.045 0.000 0.877 261 R HN 0.473 nan 8.270 nan 0.000 0.441 262 T N -2.491 111.987 114.554 -0.127 0.000 3.086 262 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 262 T C 0.828 175.395 174.700 -0.222 0.000 1.074 262 T CA 0.046 62.050 62.100 -0.161 0.000 0.988 262 T CB 0.214 69.124 68.868 0.069 0.000 0.988 262 T HN 0.031 nan 8.240 nan 0.000 0.530 263 D N 2.496 122.784 120.400 -0.185 0.000 2.158 263 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 263 D C 1.938 178.106 176.300 -0.220 0.000 0.995 263 D CA 1.419 55.329 54.000 -0.149 0.000 0.846 263 D CB -0.264 40.468 40.800 -0.113 0.000 0.941 263 D HN 0.510 nan 8.370 nan 0.000 0.456 264 K N 0.782 120.953 120.400 -0.382 0.000 2.163 264 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 264 K C 1.508 177.882 176.600 -0.376 0.000 1.048 264 K CA 1.394 57.406 56.287 -0.460 0.000 0.928 264 K CB -0.894 31.189 32.500 -0.696 0.000 0.716 264 K HN 0.293 nan 8.250 nan 0.000 0.459 265 F N 0.350 120.228 119.950 -0.120 0.000 2.797 265 F HA 0.292 4.819 4.527 -0.000 0.000 0.302 265 F C 0.192 175.928 175.800 -0.106 0.000 1.130 265 F CA -0.666 57.243 58.000 -0.152 0.000 1.387 265 F CB 0.110 39.020 39.000 -0.150 0.000 1.107 265 F HN -0.155 nan 8.300 nan 0.000 0.577 266 I N 0.958 121.547 120.570 0.032 0.000 2.297 266 I HA 0.094 4.264 4.170 -0.000 0.000 0.291 266 I C 0.729 176.846 176.117 -0.001 0.000 1.033 266 I CA -0.354 60.956 61.300 0.016 0.000 1.253 266 I CB 1.304 39.301 38.000 -0.003 0.000 1.396 266 I HN -0.074 nan 8.210 nan 0.000 0.476 267 V N 4.798 124.715 119.914 0.005 0.000 2.575 267 V HA 0.176 4.296 4.120 -0.000 0.000 0.242 267 V C 0.922 177.015 176.094 -0.002 0.000 1.045 267 V CA 0.570 62.870 62.300 0.001 0.000 1.065 267 V CB -0.353 31.473 31.823 0.005 0.000 0.717 267 V HN 0.708 nan 8.190 nan 0.000 0.467 268 R N -0.231 120.268 120.500 -0.001 0.000 2.548 268 R HA 0.386 4.726 4.340 -0.000 0.000 0.280 268 R C 0.505 176.802 176.300 -0.004 0.000 1.061 268 R CA -0.701 55.398 56.100 -0.003 0.000 0.915 268 R CB 1.923 32.222 30.300 -0.002 0.000 1.210 268 R HN 0.041 nan 8.270 nan 0.000 0.442 269 R N 1.823 122.320 120.500 -0.005 0.000 1.860 269 R HA 0.119 4.459 4.340 -0.000 0.000 0.139 269 R C 0.257 176.553 176.300 -0.006 0.000 0.745 269 R CA 0.907 57.003 56.100 -0.005 0.000 1.556 269 R CB -0.007 30.290 30.300 -0.006 0.000 0.584 269 R HN 0.611 nan 8.270 nan 0.000 0.653 270 R N -0.268 120.229 120.500 -0.005 0.000 2.736 270 R HA 0.187 4.527 4.340 -0.000 0.000 0.250 270 R C -1.494 174.804 176.300 -0.003 0.000 1.098 270 R CA -0.097 56.000 56.100 -0.005 0.000 0.978 270 R CB 1.280 31.577 30.300 -0.006 0.000 1.263 270 R HN 0.388 nan 8.270 nan 0.000 0.460 271 S N 0.000 115.699 115.700 -0.002 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.200 58.200 0.000 0.000 1.107 271 S CB 0.000 63.201 63.200 0.001 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517