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 1o8q_1_H DATA FIRST_RESID 5 DATA SEQUENCE EYKVAILTVS DTVSAGAGPD RSGPRAVSVV DSSSEKLGGA KVVATAVVPD DATA SEQUENCE EVERIKDILQ KWSDVDEMDL ILTLGGTGFT PRDVTPEATK KVIERETPGL DATA SEQUENCE LFVMMQEALK ITPFAMLSRS AAGIRGSTLI INMPGNPNAV AECMEALLPA DATA SEQUENCE LKHALKQIKG 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.424 176.600 -0.293 0.000 1.382 5 E CA 0.000 56.262 56.400 -0.229 0.000 0.976 5 E CB 0.000 29.511 29.700 -0.315 0.000 0.812 6 Y N 2.378 122.664 120.300 -0.023 0.000 2.326 6 Y HA 0.492 5.042 4.550 -0.000 0.000 0.337 6 Y C -0.154 175.721 175.900 -0.041 0.000 1.023 6 Y CA -0.958 57.125 58.100 -0.028 0.000 1.143 6 Y CB 1.523 39.970 38.460 -0.021 0.000 1.183 6 Y HN -0.181 nan 8.280 nan 0.000 0.485 7 K N 3.942 124.414 120.400 0.120 0.000 2.267 7 K HA 0.370 4.690 4.320 -0.000 0.000 0.282 7 K C -0.998 175.591 176.600 -0.018 0.000 1.078 7 K CA -0.429 55.866 56.287 0.012 0.000 0.903 7 K CB 1.002 33.485 32.500 -0.029 0.000 1.111 7 K HN 0.355 nan 8.250 nan 0.000 0.475 8 V N 2.239 122.127 119.914 -0.043 0.000 2.472 8 V HA 0.546 4.666 4.120 -0.000 0.000 0.290 8 V C 0.015 176.005 176.094 -0.173 0.000 1.037 8 V CA -0.868 61.388 62.300 -0.073 0.000 0.908 8 V CB 1.393 33.196 31.823 -0.033 0.000 0.985 8 V HN 0.841 nan 8.190 nan 0.000 0.454 9 A N 5.561 128.237 122.820 -0.239 0.000 2.365 9 A HA 0.913 5.233 4.320 -0.000 0.000 0.318 9 A C -0.891 176.599 177.584 -0.158 0.000 1.091 9 A CA -0.606 51.157 52.037 -0.457 0.000 0.763 9 A CB 1.182 19.459 19.000 -1.206 0.000 1.248 9 A HN 0.754 nan 8.150 nan 0.000 0.442 10 I N 2.430 122.973 120.570 -0.046 0.000 2.410 10 I HA 0.286 4.456 4.170 -0.000 0.000 0.286 10 I C -1.139 175.183 176.117 0.341 0.000 1.009 10 I CA -0.660 60.733 61.300 0.155 0.000 1.111 10 I CB 1.740 39.785 38.000 0.075 0.000 1.262 10 I HN 0.548 nan 8.210 nan 0.000 0.443 11 L N 6.564 128.005 121.223 0.363 0.000 2.272 11 L HA 0.481 4.821 4.340 -0.000 0.000 0.289 11 L C -0.102 176.838 176.870 0.116 0.000 1.032 11 L CA 0.363 55.350 54.840 0.245 0.000 0.810 11 L CB 1.506 43.620 42.059 0.090 0.000 1.205 11 L HN 0.470 nan 8.230 nan 0.000 0.422 12 T N 4.859 119.465 114.554 0.087 0.000 2.771 12 T HA 0.490 4.840 4.350 -0.000 0.000 0.291 12 T C -0.468 174.244 174.700 0.021 0.000 0.954 12 T CA -0.271 61.860 62.100 0.051 0.000 1.045 12 T CB 0.881 69.779 68.868 0.050 0.000 0.917 12 T HN 0.363 nan 8.240 nan 0.000 0.484 13 V N 3.674 123.597 119.914 0.014 0.000 2.357 13 V HA 0.741 4.861 4.120 -0.000 0.000 0.284 13 V C 0.035 176.131 176.094 0.003 0.000 1.018 13 V CA -0.519 61.780 62.300 -0.001 0.000 0.841 13 V CB 1.226 33.045 31.823 -0.006 0.000 0.991 13 V HN 0.913 nan 8.190 nan 0.000 0.437 14 S N 2.800 118.499 115.700 -0.001 0.000 2.561 14 S HA 0.213 4.683 4.470 -0.000 0.000 0.292 14 S C 0.246 174.845 174.600 -0.002 0.000 1.107 14 S CA -0.609 57.592 58.200 0.002 0.000 0.969 14 S CB 1.386 64.590 63.200 0.007 0.000 1.150 14 S HN 0.711 nan 8.310 nan 0.000 0.451 15 D N 3.088 123.486 120.400 -0.003 0.000 2.116 15 D HA -0.096 4.544 4.640 -0.000 0.000 0.193 15 D C 1.792 178.091 176.300 -0.002 0.000 0.998 15 D CA 2.102 56.099 54.000 -0.004 0.000 0.836 15 D CB -0.272 40.525 40.800 -0.003 0.000 0.951 15 D HN 0.675 nan 8.370 nan 0.000 0.449 16 T N 0.554 115.108 114.554 -0.000 0.000 2.652 16 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 16 T C 2.242 176.943 174.700 0.002 0.000 1.039 16 T CA 1.305 63.406 62.100 0.001 0.000 1.153 16 T CB -0.416 68.452 68.868 0.001 0.000 0.863 16 T HN -0.031 nan 8.240 nan 0.000 0.428 17 V N 1.214 121.130 119.914 0.004 0.000 2.358 17 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 17 V C 2.704 178.802 176.094 0.006 0.000 1.047 17 V CA 1.948 64.252 62.300 0.007 0.000 1.035 17 V CB -0.879 30.950 31.823 0.011 0.000 0.658 17 V HN 0.530 nan 8.190 nan 0.000 0.452 18 S N 0.431 116.133 115.700 0.003 0.000 2.382 18 S HA -0.152 4.318 4.470 -0.000 0.000 0.228 18 S C 1.953 176.553 174.600 -0.000 0.000 1.027 18 S CA 1.522 59.722 58.200 -0.000 0.000 0.991 18 S CB -0.312 62.884 63.200 -0.006 0.000 0.823 18 S HN 0.611 nan 8.310 nan 0.000 0.469 19 A N -0.289 122.530 122.820 -0.001 0.000 2.206 19 A HA 0.450 4.770 4.320 -0.000 0.000 0.211 19 A C 1.801 179.385 177.584 0.001 0.000 1.158 19 A CA 1.060 53.097 52.037 -0.001 0.000 0.761 19 A CB -1.160 17.839 19.000 -0.001 0.000 0.801 19 A HN 1.454 nan 8.150 nan 0.000 0.473 20 G N -2.098 106.704 108.800 0.003 0.000 2.179 20 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.260 20 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.260 20 G C 1.081 175.983 174.900 0.003 0.000 0.977 20 G CA 0.793 45.895 45.100 0.004 0.000 0.641 20 G HN 1.444 nan 8.290 nan 0.000 0.533 21 A N -0.379 122.442 122.820 0.002 0.000 2.168 21 A HA 0.599 4.919 4.320 -0.000 0.000 0.215 21 A C 1.528 179.113 177.584 0.002 0.000 1.152 21 A CA 1.793 53.831 52.037 0.001 0.000 0.716 21 A CB -0.027 18.974 19.000 0.000 0.000 0.794 21 A HN 2.138 nan 8.150 nan 0.000 0.465 22 G N -1.252 107.550 108.800 0.003 0.000 2.576 22 G HA2 0.514 4.474 3.960 -0.000 0.000 0.290 22 G HA3 0.514 4.474 3.960 -0.000 0.000 0.290 22 G C -3.414 171.489 174.900 0.006 0.000 1.442 22 G CA -0.713 44.389 45.100 0.004 0.000 0.792 22 G HN -0.005 nan 8.290 nan 0.000 0.491 23 P HA 0.333 nan 4.420 nan 0.000 0.278 23 P C -1.292 176.014 177.300 0.011 0.000 1.258 23 P CA -0.339 62.766 63.100 0.009 0.000 0.811 23 P CB 1.721 33.426 31.700 0.007 0.000 1.063 24 D N 0.812 121.221 120.400 0.014 0.000 2.380 24 D HA 0.124 4.764 4.640 -0.000 0.000 0.230 24 D C 0.866 177.176 176.300 0.016 0.000 1.154 24 D CA -0.190 53.820 54.000 0.017 0.000 0.859 24 D CB 0.424 41.238 40.800 0.024 0.000 1.045 24 D HN 0.182 nan 8.370 nan 0.000 0.495 25 R N 1.720 122.228 120.500 0.013 0.000 2.254 25 R HA 0.096 4.436 4.340 -0.000 0.000 0.195 25 R C 1.407 177.715 176.300 0.014 0.000 0.957 25 R CA 0.206 56.312 56.100 0.012 0.000 1.024 25 R CB 0.481 30.786 30.300 0.008 0.000 0.952 25 R HN 0.268 nan 8.270 nan 0.000 0.484 26 S N -0.349 115.361 115.700 0.018 0.000 2.460 26 S HA 0.056 4.526 4.470 -0.000 0.000 0.226 26 S C 1.902 176.517 174.600 0.025 0.000 1.057 26 S CA 0.573 58.785 58.200 0.020 0.000 0.948 26 S CB 0.131 63.343 63.200 0.022 0.000 0.822 26 S HN 0.488 nan 8.310 nan 0.000 0.512 27 G N 3.860 112.678 108.800 0.030 0.000 2.681 27 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 27 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 27 G C -0.543 174.374 174.900 0.029 0.000 1.210 27 G CA 1.500 46.622 45.100 0.036 0.000 0.783 27 G HN 0.449 nan 8.290 nan 0.000 0.609 28 P HA -0.100 nan 4.420 nan 0.000 0.216 28 P C 1.706 179.015 177.300 0.016 0.000 1.150 28 P CA 1.202 64.313 63.100 0.018 0.000 0.837 28 P CB -0.081 31.628 31.700 0.015 0.000 0.786 29 R N 0.420 120.930 120.500 0.016 0.000 2.080 29 R HA -0.064 4.276 4.340 -0.000 0.000 0.236 29 R C 2.541 178.851 176.300 0.017 0.000 1.137 29 R CA 2.015 58.124 56.100 0.015 0.000 0.943 29 R CB -1.880 28.429 30.300 0.015 0.000 0.846 29 R HN 0.151 nan 8.270 nan 0.000 0.431 30 A N -0.196 122.636 122.820 0.020 0.000 1.883 30 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 30 A C 2.380 179.975 177.584 0.018 0.000 1.186 30 A CA 1.875 53.925 52.037 0.022 0.000 0.624 30 A CB -0.839 18.179 19.000 0.030 0.000 0.822 30 A HN 0.131 nan 8.150 nan 0.000 0.444 31 V N 0.207 120.131 119.914 0.016 0.000 2.287 31 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 31 V C 2.960 179.059 176.094 0.008 0.000 1.053 31 V CA 2.515 64.821 62.300 0.009 0.000 1.027 31 V CB -0.838 30.989 31.823 0.007 0.000 0.646 31 V HN 0.779 nan 8.190 nan 0.000 0.447 32 S N -0.626 115.080 115.700 0.010 0.000 2.387 32 S HA -0.132 4.338 4.470 -0.000 0.000 0.226 32 S C 1.971 176.577 174.600 0.011 0.000 1.026 32 S CA 1.663 59.869 58.200 0.009 0.000 0.972 32 S CB -0.148 63.057 63.200 0.009 0.000 0.814 32 S HN 0.301 nan 8.310 nan 0.000 0.477 33 V N 1.640 121.561 119.914 0.012 0.000 2.295 33 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 33 V C 2.637 178.740 176.094 0.014 0.000 1.049 33 V CA 1.834 64.142 62.300 0.014 0.000 1.024 33 V CB -0.773 31.059 31.823 0.016 0.000 0.648 33 V HN 0.467 nan 8.190 nan 0.000 0.447 34 V N 0.185 120.107 119.914 0.014 0.000 2.261 34 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 34 V C 2.306 178.409 176.094 0.016 0.000 1.047 34 V CA 2.515 64.824 62.300 0.015 0.000 1.015 34 V CB -0.742 31.087 31.823 0.010 0.000 0.642 34 V HN 0.589 nan 8.190 nan 0.000 0.446 35 D N 0.417 120.824 120.400 0.011 0.000 2.116 35 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 35 D C 2.164 178.471 176.300 0.012 0.000 0.998 35 D CA 1.754 55.760 54.000 0.010 0.000 0.836 35 D CB -0.120 40.683 40.800 0.006 0.000 0.951 35 D HN 0.552 nan 8.370 nan 0.000 0.449 36 S N -1.759 113.948 115.700 0.012 0.000 2.631 36 S HA 0.129 4.599 4.470 -0.000 0.000 0.217 36 S C 1.370 175.979 174.600 0.016 0.000 0.958 36 S CA 0.037 58.245 58.200 0.013 0.000 0.920 36 S CB 0.342 63.548 63.200 0.011 0.000 0.776 36 S HN -0.001 nan 8.310 nan 0.000 0.517 37 S N 0.781 116.492 115.700 0.019 0.000 2.539 37 S HA 0.234 4.704 4.470 -0.000 0.000 0.221 37 S C 1.589 176.208 174.600 0.032 0.000 0.987 37 S CA 0.271 58.485 58.200 0.024 0.000 0.929 37 S CB 0.024 63.237 63.200 0.023 0.000 0.832 37 S HN 0.610 nan 8.310 nan 0.000 0.492 38 S N 2.390 118.108 115.700 0.031 0.000 2.372 38 S HA -0.231 4.239 4.470 -0.000 0.000 0.227 38 S C 1.878 176.506 174.600 0.046 0.000 1.044 38 S CA 1.528 59.752 58.200 0.040 0.000 1.050 38 S CB -0.247 62.969 63.200 0.026 0.000 0.901 38 S HN 0.582 nan 8.310 nan 0.000 0.447 39 E N 0.308 120.528 120.200 0.033 0.000 2.038 39 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 39 E C 2.234 178.860 176.600 0.043 0.000 1.000 39 E CA 1.023 57.442 56.400 0.031 0.000 0.803 39 E CB -0.159 29.554 29.700 0.021 0.000 0.750 39 E HN 0.384 nan 8.360 nan 0.000 0.448 40 K N 0.297 120.721 120.400 0.040 0.000 2.209 40 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 40 K C 2.004 178.638 176.600 0.058 0.000 1.048 40 K CA 0.605 56.917 56.287 0.042 0.000 0.940 40 K CB -0.091 32.428 32.500 0.032 0.000 0.729 40 K HN 0.234 nan 8.250 nan 0.000 0.451 41 L N -0.069 121.196 121.223 0.071 0.000 2.612 41 L HA 0.068 4.408 4.340 -0.000 0.000 0.230 41 L C 0.846 177.835 176.870 0.199 0.000 1.140 41 L CA 0.240 55.139 54.840 0.099 0.000 0.896 41 L CB -0.012 42.099 42.059 0.087 0.000 1.065 41 L HN 0.307 nan 8.230 nan 0.000 0.447 42 G N 0.164 109.058 108.800 0.158 0.000 2.160 42 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.244 42 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.244 42 G C 0.600 175.553 174.900 0.088 0.000 1.022 42 G CA 0.070 45.267 45.100 0.162 0.000 0.741 42 G HN 0.775 nan 8.290 nan 0.000 0.508 43 G N -1.821 107.023 108.800 0.074 0.000 2.929 43 G HA2 0.512 4.472 3.960 -0.000 0.000 0.335 43 G HA3 0.512 4.472 3.960 -0.000 0.000 0.335 43 G C 0.063 174.994 174.900 0.052 0.000 1.054 43 G CA 0.803 45.910 45.100 0.013 0.000 1.067 43 G HN 2.437 nan 8.290 nan 0.000 0.472 44 A N 2.483 125.355 122.820 0.087 0.000 2.515 44 A HA 0.962 5.282 4.320 -0.000 0.000 0.298 44 A C -0.263 177.351 177.584 0.049 0.000 1.059 44 A CA -0.343 51.764 52.037 0.117 0.000 0.698 44 A CB 2.193 21.293 19.000 0.167 0.000 1.289 44 A HN 1.113 nan 8.150 nan 0.000 0.404 45 K N 1.792 122.211 120.400 0.031 0.000 2.513 45 K HA 0.530 4.850 4.320 -0.000 0.000 0.251 45 K C -1.545 175.044 176.600 -0.019 0.000 0.939 45 K CA -0.498 55.789 56.287 0.001 0.000 0.793 45 K CB 2.111 34.604 32.500 -0.012 0.000 1.241 45 K HN 0.510 nan 8.250 nan 0.000 0.431 46 V N 4.352 124.250 119.914 -0.027 0.000 2.470 46 V HA 0.063 4.183 4.120 -0.000 0.000 0.276 46 V C 0.834 176.886 176.094 -0.070 0.000 1.040 46 V CA -0.095 62.172 62.300 -0.054 0.000 1.008 46 V CB 1.140 32.939 31.823 -0.040 0.000 0.990 46 V HN 0.671 nan 8.190 nan 0.000 0.477 47 V N 3.891 123.735 119.914 -0.115 0.000 3.604 47 V HA 0.592 4.712 4.120 -0.000 0.000 0.277 47 V C 0.585 176.588 176.094 -0.152 0.000 1.399 47 V CA 1.006 63.235 62.300 -0.117 0.000 1.034 47 V CB 0.754 32.504 31.823 -0.123 0.000 0.824 47 V HN 0.962 nan 8.190 nan 0.000 0.439 48 A N -0.301 122.391 122.820 -0.213 0.000 2.577 48 A HA 0.707 5.027 4.320 -0.000 0.000 0.297 48 A C -0.347 177.126 177.584 -0.183 0.000 1.060 48 A CA 0.214 52.116 52.037 -0.225 0.000 0.697 48 A CB 1.515 20.264 19.000 -0.418 0.000 1.281 48 A HN 0.216 nan 8.150 nan 0.000 0.402 49 T N -1.117 113.442 114.554 0.008 0.000 2.916 49 T HA 0.994 5.344 4.350 -0.000 0.000 0.292 49 T C -0.288 174.610 174.700 0.330 0.000 1.064 49 T CA -0.196 61.998 62.100 0.157 0.000 1.011 49 T CB 1.838 70.768 68.868 0.104 0.000 1.152 49 T HN 2.433 nan 8.240 nan 0.000 0.510 50 A N 0.668 123.722 122.820 0.391 0.000 2.594 50 A HA 0.732 5.052 4.320 -0.000 0.000 0.295 50 A C -1.362 176.292 177.584 0.117 0.000 1.071 50 A CA -0.805 51.376 52.037 0.239 0.000 0.685 50 A CB 1.680 20.802 19.000 0.203 0.000 1.285 50 A HN 0.989 nan 8.150 nan 0.000 0.405 51 V N 1.380 121.326 119.914 0.053 0.000 2.495 51 V HA 0.709 4.829 4.120 -0.000 0.000 0.298 51 V C -0.058 176.027 176.094 -0.016 0.000 1.031 51 V CA -0.385 61.928 62.300 0.021 0.000 0.871 51 V CB 1.377 33.215 31.823 0.025 0.000 0.988 51 V HN 1.369 nan 8.190 nan 0.000 0.432 52 V N 3.035 122.929 119.914 -0.032 0.000 3.001 52 V HA 0.802 4.922 4.120 -0.000 0.000 0.314 52 V C -2.682 173.394 176.094 -0.030 0.000 1.099 52 V CA -2.483 59.789 62.300 -0.047 0.000 0.989 52 V CB 2.201 33.974 31.823 -0.084 0.000 1.040 52 V HN 0.656 nan 8.190 nan 0.000 0.434 53 P HA 0.208 nan 4.420 nan 0.000 0.277 53 P C -0.670 176.616 177.300 -0.023 0.000 1.276 53 P CA -0.140 62.948 63.100 -0.021 0.000 0.788 53 P CB 0.516 32.204 31.700 -0.019 0.000 1.114 54 D N 0.957 121.347 120.400 -0.016 0.000 2.688 54 D HA 0.126 4.766 4.640 -0.000 0.000 0.228 54 D C -0.159 176.129 176.300 -0.019 0.000 1.116 54 D CA 0.730 54.721 54.000 -0.016 0.000 1.023 54 D CB -0.141 40.654 40.800 -0.008 0.000 1.100 54 D HN 0.340 nan 8.370 nan 0.000 0.487 55 E N -0.039 120.145 120.200 -0.026 0.000 2.263 55 E HA 0.095 4.445 4.350 -0.000 0.000 0.268 55 E C 1.440 178.019 176.600 -0.034 0.000 0.884 55 E CA -0.564 55.819 56.400 -0.028 0.000 0.766 55 E CB 2.372 32.056 29.700 -0.028 0.000 1.196 55 E HN -0.035 nan 8.360 nan 0.000 0.416 56 V N 0.708 120.603 119.914 -0.031 0.000 2.332 56 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 56 V C 1.622 177.691 176.094 -0.042 0.000 1.055 56 V CA 1.415 63.694 62.300 -0.035 0.000 1.038 56 V CB -0.338 31.467 31.823 -0.029 0.000 0.651 56 V HN 0.571 nan 8.190 nan 0.000 0.450 57 E N 0.601 120.777 120.200 -0.039 0.000 2.051 57 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 57 E C 2.446 179.011 176.600 -0.057 0.000 0.991 57 E CA 1.350 57.724 56.400 -0.042 0.000 0.799 57 E CB -0.462 29.217 29.700 -0.035 0.000 0.748 57 E HN 0.552 nan 8.360 nan 0.000 0.449 58 R N 0.370 120.834 120.500 -0.059 0.000 2.096 58 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 58 R C 2.528 178.763 176.300 -0.107 0.000 1.127 58 R CA 0.693 56.746 56.100 -0.077 0.000 0.968 58 R CB -0.724 29.537 30.300 -0.065 0.000 0.861 58 R HN 0.288 nan 8.270 nan 0.000 0.440 59 I N 0.842 121.356 120.570 -0.093 0.000 2.193 59 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 59 I C 2.372 178.419 176.117 -0.118 0.000 1.084 59 I CA 1.254 62.488 61.300 -0.109 0.000 1.365 59 I CB -0.310 37.646 38.000 -0.073 0.000 1.064 59 I HN 0.062 nan 8.210 nan 0.000 0.410 60 K N 0.722 121.072 120.400 -0.084 0.000 2.059 60 K HA -0.247 4.073 4.320 -0.000 0.000 0.212 60 K C 1.796 178.340 176.600 -0.094 0.000 1.050 60 K CA 2.054 58.297 56.287 -0.073 0.000 0.927 60 K CB -0.353 32.116 32.500 -0.051 0.000 0.714 60 K HN 0.279 nan 8.250 nan 0.000 0.447 61 D N 0.718 121.056 120.400 -0.103 0.000 2.104 61 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 61 D C 1.895 178.093 176.300 -0.170 0.000 0.994 61 D CA 0.968 54.903 54.000 -0.109 0.000 0.830 61 D CB -0.134 40.607 40.800 -0.098 0.000 0.959 61 D HN 0.098 nan 8.370 nan 0.000 0.452 62 I N 0.609 121.015 120.570 -0.274 0.000 2.202 62 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 62 I C 2.515 178.345 176.117 -0.478 0.000 1.091 62 I CA 0.688 61.672 61.300 -0.528 0.000 1.368 62 I CB -0.830 36.724 38.000 -0.745 0.000 1.058 62 I HN 0.072 nan 8.210 nan 0.000 0.410 63 L N -0.001 121.059 121.223 -0.271 0.000 2.042 63 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 63 L C 2.652 179.515 176.870 -0.011 0.000 1.076 63 L CA 1.441 56.227 54.840 -0.089 0.000 0.749 63 L CB -0.648 41.383 42.059 -0.047 0.000 0.893 63 L HN 0.317 nan 8.230 nan 0.000 0.432 64 Q N -0.050 119.725 119.800 -0.042 0.000 2.016 64 Q HA -0.249 4.091 4.340 -0.000 0.000 0.200 64 Q C 2.293 178.310 176.000 0.027 0.000 0.978 64 Q CA 1.669 57.470 55.803 -0.004 0.000 0.833 64 Q CB -0.078 28.649 28.738 -0.020 0.000 0.895 64 Q HN 0.323 nan 8.270 nan 0.000 0.427 65 K N -0.237 120.161 120.400 -0.003 0.000 2.032 65 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 65 K C 1.681 178.408 176.600 0.211 0.000 1.048 65 K CA 1.511 57.834 56.287 0.058 0.000 0.927 65 K CB -0.055 32.444 32.500 -0.001 0.000 0.712 65 K HN 0.246 nan 8.250 nan 0.000 0.441 66 W N 0.726 122.029 121.300 0.005 0.000 2.467 66 W HA 0.028 4.688 4.660 0.000 0.000 0.275 66 W C 2.287 178.810 176.519 0.007 0.000 1.239 66 W CA 0.499 57.848 57.345 0.007 0.000 1.266 66 W CB -0.633 28.831 29.460 0.007 0.000 1.112 66 W HN 0.109 nan 8.180 nan 0.000 0.576 67 S N -0.227 115.607 115.700 0.224 0.000 2.387 67 S HA -0.098 4.372 4.470 -0.000 0.000 0.221 67 S C 1.272 175.925 174.600 0.089 0.000 1.041 67 S CA 1.318 59.595 58.200 0.128 0.000 0.959 67 S CB -0.180 63.076 63.200 0.093 0.000 0.843 67 S HN 0.092 nan 8.310 nan 0.000 0.488 68 D N 0.823 121.271 120.400 0.080 0.000 2.183 68 D HA 0.075 4.715 4.640 -0.000 0.000 0.205 68 D C 1.938 178.272 176.300 0.057 0.000 0.962 68 D CA 0.656 54.689 54.000 0.055 0.000 0.849 68 D CB -0.216 40.608 40.800 0.040 0.000 0.978 68 D HN 0.215 nan 8.370 nan 0.000 0.488 69 V N 1.214 121.173 119.914 0.075 0.000 2.490 69 V HA -0.049 4.071 4.120 -0.000 0.000 0.238 69 V C 1.517 177.654 176.094 0.072 0.000 1.056 69 V CA 1.149 63.490 62.300 0.069 0.000 1.075 69 V CB -0.124 31.743 31.823 0.074 0.000 0.746 69 V HN -0.004 nan 8.190 nan 0.000 0.479 70 D N -0.216 120.245 120.400 0.101 0.000 2.347 70 D HA -0.011 4.629 4.640 -0.000 0.000 0.213 70 D C 0.507 176.825 176.300 0.030 0.000 0.985 70 D CA 0.246 54.283 54.000 0.062 0.000 0.879 70 D CB -0.047 40.790 40.800 0.063 0.000 0.919 70 D HN 0.552 nan 8.370 nan 0.000 0.526 71 E N 0.672 120.903 120.200 0.052 0.000 2.230 71 E HA -0.183 4.167 4.350 -0.000 0.000 0.206 71 E C -0.069 176.541 176.600 0.018 0.000 1.309 71 E CA 0.059 56.482 56.400 0.038 0.000 0.697 71 E CB -0.694 29.023 29.700 0.028 0.000 1.146 71 E HN 0.250 nan 8.360 nan 0.000 0.363 72 M N 0.401 120.008 119.600 0.012 0.000 2.245 72 M HA 0.034 4.514 4.480 -0.000 0.000 0.330 72 M C 1.329 177.636 176.300 0.011 0.000 1.098 72 M CA 0.615 55.900 55.300 -0.026 0.000 1.172 72 M CB 0.243 32.797 32.600 -0.077 0.000 1.467 72 M HN 0.052 nan 8.290 nan 0.000 0.454 73 D N 0.723 121.131 120.400 0.013 0.000 2.240 73 D HA 0.126 4.766 4.640 -0.000 0.000 0.206 73 D C -0.003 176.283 176.300 -0.023 0.000 0.963 73 D CA 0.790 54.801 54.000 0.018 0.000 0.863 73 D CB 0.532 41.383 40.800 0.085 0.000 0.973 73 D HN 0.281 nan 8.370 nan 0.000 0.501 74 L N 0.923 122.132 121.223 -0.023 0.000 2.470 74 L HA 0.412 4.752 4.340 -0.000 0.000 0.268 74 L C -1.629 175.244 176.870 0.004 0.000 0.964 74 L CA -0.482 54.343 54.840 -0.023 0.000 0.839 74 L CB 2.104 44.132 42.059 -0.051 0.000 1.276 74 L HN -0.222 nan 8.230 nan 0.000 0.403 75 I N 5.905 126.506 120.570 0.053 0.000 2.378 75 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 75 I C -0.804 175.376 176.117 0.105 0.000 0.992 75 I CA -0.572 60.801 61.300 0.123 0.000 1.154 75 I CB 1.644 39.787 38.000 0.239 0.000 1.315 75 I HN 0.442 nan 8.210 nan 0.000 0.448 76 L N 5.974 127.261 121.223 0.108 0.000 2.296 76 L HA 0.488 4.828 4.340 -0.000 0.000 0.286 76 L C 0.357 177.298 176.870 0.118 0.000 1.023 76 L CA -0.529 54.364 54.840 0.088 0.000 0.812 76 L CB 1.825 43.920 42.059 0.060 0.000 1.223 76 L HN 0.621 nan 8.230 nan 0.000 0.421 77 T N 1.405 116.013 114.554 0.090 0.000 2.929 77 T HA 0.751 5.101 4.350 -0.000 0.000 0.284 77 T C -0.467 174.268 174.700 0.058 0.000 1.014 77 T CA -0.787 61.359 62.100 0.078 0.000 1.051 77 T CB 1.485 70.384 68.868 0.051 0.000 1.028 77 T HN 0.368 nan 8.240 nan 0.000 0.485 78 L N 1.863 123.117 121.223 0.052 0.000 2.376 78 L HA 0.735 5.075 4.340 -0.000 0.000 0.275 78 L C 0.660 177.549 176.870 0.031 0.000 0.987 78 L CA -0.727 54.138 54.840 0.041 0.000 0.828 78 L CB 1.265 43.349 42.059 0.042 0.000 1.249 78 L HN 1.317 nan 8.230 nan 0.000 0.409 79 G N 1.069 109.887 108.800 0.029 0.000 2.663 79 G HA2 0.294 4.254 3.960 -0.000 0.000 0.686 79 G HA3 0.294 4.254 3.960 -0.000 0.000 0.686 79 G C 0.377 175.290 174.900 0.022 0.000 1.288 79 G CA -0.202 44.913 45.100 0.024 0.000 0.836 79 G HN 1.421 nan 8.290 nan 0.000 0.584 80 G N -1.664 107.149 108.800 0.022 0.000 2.160 80 G HA2 0.101 4.061 3.960 -0.000 0.000 0.244 80 G HA3 0.101 4.061 3.960 -0.000 0.000 0.244 80 G C 1.099 176.015 174.900 0.026 0.000 1.022 80 G CA 1.736 46.847 45.100 0.019 0.000 0.741 80 G HN 2.595 nan 8.290 nan 0.000 0.508 81 T N -2.894 111.685 114.554 0.043 0.000 3.044 81 T HA 0.563 4.913 4.350 -0.000 0.000 0.260 81 T C 1.488 176.248 174.700 0.101 0.000 1.019 81 T CA 1.062 63.195 62.100 0.055 0.000 0.921 81 T CB 1.115 70.015 68.868 0.054 0.000 1.053 81 T HN 1.195 nan 8.240 nan 0.000 0.533 82 G N 0.528 109.404 108.800 0.125 0.000 2.574 82 G HA2 0.494 4.454 3.960 -0.000 0.000 0.248 82 G HA3 0.494 4.454 3.960 -0.000 0.000 0.248 82 G C -0.176 174.910 174.900 0.310 0.000 1.422 82 G CA -0.710 44.539 45.100 0.248 0.000 1.051 82 G HN 0.141 nan 8.290 nan 0.000 0.560 83 F N 0.047 120.003 119.950 0.010 0.000 2.746 83 F HA 0.249 4.776 4.527 -0.000 0.000 0.297 83 F C 1.992 177.795 175.800 0.005 0.000 1.113 83 F CA -0.337 57.668 58.000 0.009 0.000 1.367 83 F CB -0.410 38.599 39.000 0.016 0.000 1.111 83 F HN 0.054 nan 8.300 nan 0.000 0.590 84 T N 4.045 118.700 114.554 0.168 0.000 2.923 84 T HA -0.053 4.297 4.350 -0.000 0.000 0.304 84 T C -1.214 173.512 174.700 0.044 0.000 1.044 84 T CA -0.544 61.607 62.100 0.084 0.000 1.141 84 T CB 0.667 69.571 68.868 0.060 0.000 1.023 84 T HN -0.007 nan 8.240 nan 0.000 0.533 85 P HA -0.052 nan 4.420 nan 0.000 0.222 85 P C 1.371 178.671 177.300 -0.000 0.000 1.147 85 P CA 0.765 63.869 63.100 0.006 0.000 0.790 85 P CB 0.253 31.957 31.700 0.006 0.000 0.780 86 R N -0.279 120.225 120.500 0.006 0.000 2.200 86 R HA 0.041 4.381 4.340 -0.000 0.000 0.208 86 R C 0.148 176.448 176.300 0.000 0.000 1.033 86 R CA 0.481 56.582 56.100 0.001 0.000 1.000 86 R CB -0.822 29.479 30.300 0.003 0.000 0.906 86 R HN 0.270 nan 8.270 nan 0.000 0.462 87 D N 1.763 122.168 120.400 0.008 0.000 2.359 87 D HA -0.017 4.623 4.640 -0.000 0.000 0.273 87 D C 1.041 177.337 176.300 -0.008 0.000 1.362 87 D CA 0.333 54.339 54.000 0.009 0.000 1.010 87 D CB 0.842 41.661 40.800 0.031 0.000 1.090 87 D HN 0.001 nan 8.370 nan 0.000 0.521 88 V N 0.056 119.964 119.914 -0.011 0.000 3.253 88 V HA 0.063 4.183 4.120 -0.000 0.000 0.320 88 V C 1.599 177.682 176.094 -0.018 0.000 1.442 88 V CA -0.268 62.020 62.300 -0.020 0.000 1.097 88 V CB 0.446 32.255 31.823 -0.022 0.000 1.008 88 V HN 0.191 nan 8.190 nan 0.000 0.463 89 T N 2.214 116.761 114.554 -0.011 0.000 2.708 89 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 89 T C -0.213 174.481 174.700 -0.009 0.000 1.037 89 T CA 2.647 64.741 62.100 -0.009 0.000 1.146 89 T CB -1.006 67.862 68.868 0.001 0.000 0.865 89 T HN 0.505 nan 8.240 nan 0.000 0.435 90 P HA -0.037 nan 4.420 nan 0.000 0.215 90 P C 1.263 178.554 177.300 -0.014 0.000 1.153 90 P CA 1.084 64.180 63.100 -0.007 0.000 0.853 90 P CB -0.014 31.679 31.700 -0.010 0.000 0.788 91 E N -0.328 119.859 120.200 -0.022 0.000 2.072 91 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 91 E C 2.137 178.724 176.600 -0.021 0.000 0.985 91 E CA 1.469 57.855 56.400 -0.024 0.000 0.801 91 E CB -1.276 28.406 29.700 -0.029 0.000 0.750 91 E HN 0.133 nan 8.360 nan 0.000 0.452 92 A N 0.219 123.025 122.820 -0.022 0.000 1.877 92 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 92 A C 2.368 179.940 177.584 -0.021 0.000 1.186 92 A CA 2.063 54.085 52.037 -0.025 0.000 0.620 92 A CB -1.011 17.970 19.000 -0.032 0.000 0.822 92 A HN 0.275 nan 8.150 nan 0.000 0.443 93 T N -0.078 114.467 114.554 -0.014 0.000 2.746 93 T HA -0.124 4.225 4.350 -0.000 0.000 0.267 93 T C 1.926 176.623 174.700 -0.004 0.000 1.039 93 T CA 1.805 63.902 62.100 -0.006 0.000 1.142 93 T CB -0.198 68.671 68.868 0.002 0.000 0.866 93 T HN 0.531 nan 8.240 nan 0.000 0.444 94 K N 0.764 121.160 120.400 -0.006 0.000 2.147 94 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 94 K C 2.374 178.970 176.600 -0.006 0.000 1.049 94 K CA 0.805 57.090 56.287 -0.004 0.000 0.936 94 K CB 0.057 32.553 32.500 -0.007 0.000 0.722 94 K HN 0.089 nan 8.250 nan 0.000 0.446 95 K N 0.359 120.753 120.400 -0.010 0.000 2.211 95 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 95 K C 2.044 178.640 176.600 -0.008 0.000 1.050 95 K CA 1.415 57.695 56.287 -0.010 0.000 0.945 95 K CB -0.004 32.487 32.500 -0.015 0.000 0.732 95 K HN 0.232 nan 8.250 nan 0.000 0.451 96 V N -0.659 119.251 119.914 -0.007 0.000 3.565 96 V HA 0.145 4.265 4.120 -0.000 0.000 0.260 96 V C 0.995 177.091 176.094 0.004 0.000 1.231 96 V CA -0.356 61.942 62.300 -0.003 0.000 1.100 96 V CB -0.587 31.232 31.823 -0.006 0.000 0.807 96 V HN 0.130 nan 8.190 nan 0.000 0.454 97 I N -0.715 119.858 120.570 0.005 0.000 2.720 97 I HA 0.445 4.615 4.170 -0.000 0.000 0.287 97 I C 1.062 177.183 176.117 0.006 0.000 1.090 97 I CA 0.271 61.576 61.300 0.008 0.000 1.384 97 I CB 0.762 38.768 38.000 0.010 0.000 1.420 97 I HN 0.058 nan 8.210 nan 0.000 0.575 98 E N 2.591 122.795 120.200 0.007 0.000 2.290 98 E HA 0.247 4.597 4.350 -0.000 0.000 0.199 98 E C -0.197 176.406 176.600 0.004 0.000 0.912 98 E CA 0.106 56.509 56.400 0.005 0.000 0.924 98 E CB 0.418 30.121 29.700 0.005 0.000 0.901 98 E HN 0.556 nan 8.360 nan 0.000 0.487 99 R N 1.650 122.152 120.500 0.004 0.000 2.451 99 R HA 0.295 4.635 4.340 -0.000 0.000 0.307 99 R C -0.914 175.389 176.300 0.005 0.000 0.965 99 R CA -0.294 55.808 56.100 0.003 0.000 0.865 99 R CB 1.903 32.204 30.300 0.000 0.000 1.174 99 R HN 0.035 nan 8.270 nan 0.000 0.455 100 E N 1.195 121.400 120.200 0.007 0.000 2.390 100 E HA 0.049 4.399 4.350 -0.000 0.000 0.261 100 E C 0.074 176.681 176.600 0.011 0.000 1.076 100 E CA 0.212 56.619 56.400 0.011 0.000 0.905 100 E CB 0.801 30.510 29.700 0.014 0.000 0.984 100 E HN 0.500 nan 8.360 nan 0.000 0.427 101 T N -0.825 113.739 114.554 0.016 0.000 3.466 101 T HA 0.226 4.576 4.350 -0.000 0.000 0.297 101 T C -2.094 172.625 174.700 0.032 0.000 1.640 101 T CA -1.572 60.538 62.100 0.017 0.000 1.631 101 T CB 0.675 69.550 68.868 0.012 0.000 0.928 101 T HN 0.212 nan 8.240 nan 0.000 0.688 102 P HA 0.005 nan 4.420 nan 0.000 0.222 102 P C 1.851 179.208 177.300 0.096 0.000 1.147 102 P CA 0.786 63.925 63.100 0.065 0.000 0.790 102 P CB -0.271 31.464 31.700 0.059 0.000 0.780 103 G N 0.798 109.631 108.800 0.056 0.000 2.422 103 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 103 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 103 G C 1.647 176.610 174.900 0.104 0.000 1.146 103 G CA 0.423 45.555 45.100 0.053 0.000 0.769 103 G HN 0.228 nan 8.290 nan 0.000 0.547 104 L N -0.124 121.143 121.223 0.075 0.000 2.042 104 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 104 L C 2.890 179.817 176.870 0.095 0.000 1.076 104 L CA 0.712 55.595 54.840 0.072 0.000 0.749 104 L CB -0.476 41.609 42.059 0.044 0.000 0.893 104 L HN 0.197 nan 8.230 nan 0.000 0.432 105 L N -1.457 119.827 121.223 0.101 0.000 2.109 105 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 105 L C 2.548 179.490 176.870 0.120 0.000 1.086 105 L CA 1.098 55.992 54.840 0.091 0.000 0.760 105 L CB -0.495 41.610 42.059 0.076 0.000 0.910 105 L HN 0.147 nan 8.230 nan 0.000 0.437 106 F N 0.391 120.349 119.950 0.013 0.000 2.102 106 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 106 F C 2.309 178.116 175.800 0.012 0.000 1.105 106 F CA 1.526 59.534 58.000 0.013 0.000 1.239 106 F CB -0.026 38.980 39.000 0.010 0.000 0.991 106 F HN -0.270 nan 8.300 nan 0.000 0.474 107 V N 0.724 120.846 119.914 0.347 0.000 2.295 107 V HA -0.363 3.757 4.120 -0.000 0.000 0.246 107 V C 2.389 178.537 176.094 0.090 0.000 1.049 107 V CA 2.258 64.695 62.300 0.227 0.000 1.024 107 V CB -0.614 31.306 31.823 0.163 0.000 0.648 107 V HN 0.399 nan 8.190 nan 0.000 0.447 108 M N -1.395 118.244 119.600 0.066 0.000 2.108 108 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 108 M C 2.277 178.575 176.300 -0.002 0.000 1.066 108 M CA 2.122 57.441 55.300 0.032 0.000 1.107 108 M CB -0.417 32.204 32.600 0.034 0.000 1.356 108 M HN 0.385 nan 8.290 nan 0.000 0.406 109 M N 0.358 119.935 119.600 -0.038 0.000 2.099 109 M HA -0.207 4.273 4.480 -0.000 0.000 0.262 109 M C 2.111 178.337 176.300 -0.124 0.000 1.067 109 M CA 1.893 57.140 55.300 -0.089 0.000 1.124 109 M CB -0.545 31.971 32.600 -0.140 0.000 1.353 109 M HN 0.214 nan 8.290 nan 0.000 0.410 110 Q N -0.425 119.270 119.800 -0.176 0.000 2.061 110 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 110 Q C 1.775 177.744 176.000 -0.052 0.000 0.984 110 Q CA 1.806 57.519 55.803 -0.151 0.000 0.846 110 Q CB -0.060 28.611 28.738 -0.112 0.000 0.902 110 Q HN 0.498 nan 8.270 nan 0.000 0.421 111 E N 0.172 120.363 120.200 -0.014 0.000 2.047 111 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 111 E C 1.888 178.485 176.600 -0.005 0.000 0.987 111 E CA 1.101 57.503 56.400 0.003 0.000 0.799 111 E CB -0.390 29.322 29.700 0.020 0.000 0.752 111 E HN 0.467 nan 8.360 nan 0.000 0.449 112 A N 1.200 124.015 122.820 -0.008 0.000 1.972 112 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 112 A C 2.323 179.900 177.584 -0.011 0.000 1.169 112 A CA 0.994 53.030 52.037 -0.002 0.000 0.635 112 A CB -0.683 18.320 19.000 0.004 0.000 0.810 112 A HN 0.187 nan 8.150 nan 0.000 0.446 113 L N -1.023 120.180 121.223 -0.034 0.000 2.376 113 L HA -0.110 4.230 4.340 -0.000 0.000 0.219 113 L C 2.253 179.099 176.870 -0.040 0.000 1.133 113 L CA 0.958 55.769 54.840 -0.049 0.000 0.816 113 L CB -0.207 41.807 42.059 -0.075 0.000 0.933 113 L HN 0.363 nan 8.230 nan 0.000 0.449 114 K N -0.124 120.261 120.400 -0.025 0.000 2.296 114 K HA -0.021 4.299 4.320 -0.000 0.000 0.200 114 K C 1.888 178.483 176.600 -0.009 0.000 1.048 114 K CA 0.932 57.209 56.287 -0.016 0.000 0.966 114 K CB 0.152 32.648 32.500 -0.006 0.000 0.754 114 K HN 0.305 nan 8.250 nan 0.000 0.466 115 I N -0.467 120.102 120.570 -0.002 0.000 2.429 115 I HA -0.070 4.100 4.170 -0.000 0.000 0.247 115 I C 1.046 177.172 176.117 0.016 0.000 1.099 115 I CA 0.575 61.881 61.300 0.010 0.000 1.422 115 I CB 0.573 38.584 38.000 0.018 0.000 1.112 115 I HN -0.021 nan 8.210 nan 0.000 0.430 116 T N -0.116 114.445 114.554 0.013 0.000 3.012 116 T HA 0.277 4.627 4.350 -0.000 0.000 0.330 116 T C -2.314 172.351 174.700 -0.059 0.000 1.321 116 T CA -1.457 60.652 62.100 0.016 0.000 1.067 116 T CB 1.879 70.831 68.868 0.139 0.000 1.235 116 T HN -0.206 nan 8.240 nan 0.000 0.479 117 P HA 0.062 nan 4.420 nan 0.000 0.225 117 P C 1.221 178.325 177.300 -0.327 0.000 1.148 117 P CA 0.765 63.692 63.100 -0.287 0.000 0.779 117 P CB -0.166 31.293 31.700 -0.402 0.000 0.780 118 F N 0.712 120.625 119.950 -0.061 0.000 2.546 118 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 118 F C 2.512 178.268 175.800 -0.075 0.000 1.120 118 F CA 0.587 58.538 58.000 -0.081 0.000 1.456 118 F CB -0.971 37.985 39.000 -0.072 0.000 1.088 118 F HN -0.045 nan 8.300 nan 0.000 0.572 119 A N 1.092 123.950 122.820 0.063 0.000 1.986 119 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 119 A C 2.258 179.848 177.584 0.010 0.000 1.171 119 A CA 1.829 53.884 52.037 0.030 0.000 0.640 119 A CB -0.917 18.083 19.000 0.001 0.000 0.811 119 A HN 0.579 nan 8.150 nan 0.000 0.451 120 M N -1.087 118.499 119.600 -0.025 0.000 2.539 120 M HA 0.044 4.524 4.480 -0.000 0.000 0.261 120 M C 0.886 177.200 176.300 0.023 0.000 1.069 120 M CA 1.535 56.825 55.300 -0.017 0.000 1.081 120 M CB -0.488 32.079 32.600 -0.055 0.000 1.412 120 M HN 0.260 nan 8.290 nan 0.000 0.482 121 L N 0.587 121.798 121.223 -0.019 0.000 2.591 121 L HA 0.197 4.537 4.340 -0.000 0.000 0.228 121 L C 1.239 178.240 176.870 0.217 0.000 1.133 121 L CA -0.448 54.355 54.840 -0.062 0.000 0.880 121 L CB -0.320 41.545 42.059 -0.324 0.000 1.033 121 L HN 0.357 nan 8.230 nan 0.000 0.450 122 S N 0.949 116.738 115.700 0.149 0.000 2.528 122 S HA 0.215 4.685 4.470 -0.000 0.000 0.277 122 S C 0.852 175.543 174.600 0.152 0.000 1.297 122 S CA -0.441 57.842 58.200 0.138 0.000 1.052 122 S CB 0.580 63.826 63.200 0.076 0.000 0.917 122 S HN 0.342 nan 8.310 nan 0.000 0.492 123 R N 2.918 123.494 120.500 0.126 0.000 2.633 123 R HA 0.218 4.558 4.340 -0.000 0.000 0.348 123 R C -0.033 176.290 176.300 0.038 0.000 1.100 123 R CA -0.277 55.864 56.100 0.068 0.000 1.068 123 R CB 0.458 30.765 30.300 0.011 0.000 1.351 123 R HN 0.485 nan 8.270 nan 0.000 0.575 124 S N 1.416 117.143 115.700 0.044 0.000 2.558 124 S HA 0.245 4.715 4.470 -0.000 0.000 0.288 124 S C 0.374 174.991 174.600 0.027 0.000 1.318 124 S CA -0.179 58.041 58.200 0.034 0.000 1.056 124 S CB 1.023 64.245 63.200 0.037 0.000 0.853 124 S HN 0.441 nan 8.310 nan 0.000 0.505 125 A N 1.600 124.434 122.820 0.022 0.000 2.313 125 A HA 0.967 5.287 4.320 -0.000 0.000 0.323 125 A C -0.273 177.326 177.584 0.025 0.000 1.133 125 A CA -0.408 51.642 52.037 0.021 0.000 0.847 125 A CB 1.297 20.304 19.000 0.012 0.000 1.308 125 A HN 1.251 nan 8.150 nan 0.000 0.475 126 A N -1.226 121.609 122.820 0.024 0.000 2.608 126 A HA 0.894 5.214 4.320 -0.000 0.000 0.292 126 A C -0.293 177.303 177.584 0.020 0.000 1.066 126 A CA 0.087 52.139 52.037 0.025 0.000 0.676 126 A CB 1.044 20.061 19.000 0.029 0.000 1.277 126 A HN 2.667 nan 8.150 nan 0.000 0.413 127 G N -0.588 108.222 108.800 0.017 0.000 2.316 127 G HA2 0.533 4.493 3.960 -0.000 0.000 0.296 127 G HA3 0.533 4.493 3.960 -0.000 0.000 0.296 127 G C -1.638 173.268 174.900 0.011 0.000 1.399 127 G CA -0.581 44.526 45.100 0.013 0.000 0.833 127 G HN 0.910 nan 8.290 nan 0.000 0.565 128 I N 0.495 121.069 120.570 0.006 0.000 2.392 128 I HA 0.581 4.751 4.170 -0.000 0.000 0.295 128 I C 0.491 176.614 176.117 0.010 0.000 0.985 128 I CA -0.687 60.617 61.300 0.005 0.000 1.221 128 I CB 1.830 39.828 38.000 -0.003 0.000 1.366 128 I HN 0.471 nan 8.210 nan 0.000 0.467 129 R N 4.507 125.017 120.500 0.017 0.000 2.480 129 R HA 0.580 4.920 4.340 -0.000 0.000 0.306 129 R C 0.575 176.887 176.300 0.021 0.000 0.958 129 R CA 0.295 56.406 56.100 0.019 0.000 0.861 129 R CB 1.478 31.793 30.300 0.026 0.000 1.171 129 R HN 0.867 nan 8.270 nan 0.000 0.445 130 G N 2.498 111.308 108.800 0.017 0.000 2.665 130 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.326 130 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.326 130 G C 0.248 175.156 174.900 0.013 0.000 1.231 130 G CA 0.751 45.861 45.100 0.017 0.000 0.992 130 G HN 0.933 nan 8.290 nan 0.000 0.549 131 S N -0.594 115.116 115.700 0.017 0.000 2.562 131 S HA 0.565 5.035 4.470 -0.000 0.000 0.246 131 S C 0.144 174.751 174.600 0.012 0.000 1.056 131 S CA 0.793 59.000 58.200 0.012 0.000 1.042 131 S CB 0.743 63.952 63.200 0.015 0.000 0.822 131 S HN 0.832 nan 8.310 nan 0.000 0.465 132 T N 3.002 117.567 114.554 0.019 0.000 2.771 132 T HA 0.490 4.840 4.350 -0.000 0.000 0.281 132 T C -0.690 174.018 174.700 0.013 0.000 0.982 132 T CA -0.469 61.645 62.100 0.023 0.000 0.978 132 T CB 1.312 70.211 68.868 0.052 0.000 0.930 132 T HN 0.326 nan 8.240 nan 0.000 0.447 133 L N 5.539 126.759 121.223 -0.005 0.000 2.313 133 L HA 0.513 4.853 4.340 -0.000 0.000 0.282 133 L C -0.804 176.077 176.870 0.017 0.000 1.092 133 L CA -0.075 54.761 54.840 -0.007 0.000 0.831 133 L CB -0.090 41.947 42.059 -0.037 0.000 1.159 133 L HN 0.580 nan 8.230 nan 0.000 0.442 134 I N 6.811 127.398 120.570 0.028 0.000 2.362 134 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 134 I C -0.535 175.603 176.117 0.035 0.000 0.994 134 I CA -0.401 60.925 61.300 0.044 0.000 1.158 134 I CB 1.219 39.249 38.000 0.050 0.000 1.315 134 I HN 0.469 nan 8.210 nan 0.000 0.451 135 I N 5.663 126.257 120.570 0.040 0.000 2.439 135 I HA 0.298 4.468 4.170 -0.000 0.000 0.285 135 I C -0.562 175.579 176.117 0.040 0.000 1.021 135 I CA -0.791 60.530 61.300 0.035 0.000 1.091 135 I CB 1.432 39.450 38.000 0.029 0.000 1.242 135 I HN 0.486 nan 8.210 nan 0.000 0.439 136 N N 7.680 126.401 118.700 0.036 0.000 2.497 136 N HA 0.472 5.212 4.740 -0.000 0.000 0.271 136 N C -0.661 174.871 175.510 0.036 0.000 1.142 136 N CA 0.222 53.293 53.050 0.035 0.000 0.965 136 N CB 1.256 39.761 38.487 0.030 0.000 1.077 136 N HN 0.534 nan 8.380 nan 0.000 0.462 137 M N 1.809 121.431 119.600 0.038 0.000 2.572 137 M HA 0.442 4.921 4.480 -0.000 0.000 0.299 137 M C -2.434 173.888 176.300 0.036 0.000 1.205 137 M CA -1.972 53.350 55.300 0.036 0.000 0.876 137 M CB 2.704 35.325 32.600 0.036 0.000 1.728 137 M HN 0.166 nan 8.290 nan 0.000 0.458 138 P HA 0.106 nan 4.420 nan 0.000 0.272 138 P C 0.448 177.766 177.300 0.029 0.000 1.230 138 P CA -0.029 63.091 63.100 0.034 0.000 0.788 138 P CB 0.440 32.160 31.700 0.033 0.000 0.949 139 G N 1.237 110.053 108.800 0.026 0.000 2.534 139 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.217 139 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.217 139 G C 0.370 175.279 174.900 0.016 0.000 1.128 139 G CA -0.063 45.050 45.100 0.021 0.000 0.784 139 G HN 0.658 nan 8.290 nan 0.000 0.542 140 N N 0.774 119.481 118.700 0.013 0.000 2.518 140 N HA 0.181 4.921 4.740 -0.000 0.000 0.283 140 N C -2.288 173.229 175.510 0.011 0.000 1.119 140 N CA -1.512 51.543 53.050 0.008 0.000 0.983 140 N CB 2.018 40.505 38.487 0.001 0.000 1.139 140 N HN -0.210 nan 8.380 nan 0.000 0.465 141 P HA -0.143 nan 4.420 nan 0.000 0.217 141 P C 0.733 178.041 177.300 0.013 0.000 1.148 141 P CA 1.344 64.451 63.100 0.012 0.000 0.834 141 P CB 0.218 31.923 31.700 0.009 0.000 0.783 142 N N -1.269 117.438 118.700 0.011 0.000 2.457 142 N HA 0.013 4.753 4.740 -0.000 0.000 0.180 142 N C 1.567 177.087 175.510 0.016 0.000 1.050 142 N CA 0.895 53.953 53.050 0.013 0.000 0.906 142 N CB -0.496 37.997 38.487 0.011 0.000 0.968 142 N HN 0.070 nan 8.380 nan 0.000 0.445 143 A N 0.474 123.305 122.820 0.017 0.000 1.898 143 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 143 A C 2.342 179.939 177.584 0.022 0.000 1.181 143 A CA 1.142 53.192 52.037 0.021 0.000 0.620 143 A CB -0.645 18.368 19.000 0.023 0.000 0.819 143 A HN 0.084 nan 8.150 nan 0.000 0.442 144 V N -0.077 119.851 119.914 0.022 0.000 2.407 144 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 144 V C 2.994 179.100 176.094 0.021 0.000 1.055 144 V CA 1.851 64.165 62.300 0.023 0.000 1.049 144 V CB -1.248 30.590 31.823 0.024 0.000 0.662 144 V HN 0.612 nan 8.190 nan 0.000 0.455 145 A N -0.116 122.716 122.820 0.019 0.000 1.898 145 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 145 A C 2.186 179.781 177.584 0.018 0.000 1.181 145 A CA 1.810 53.858 52.037 0.017 0.000 0.620 145 A CB -0.411 18.598 19.000 0.015 0.000 0.819 145 A HN 0.601 nan 8.150 nan 0.000 0.442 146 E N -0.810 119.401 120.200 0.018 0.000 2.047 146 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 146 E C 2.077 178.690 176.600 0.021 0.000 0.987 146 E CA 1.374 57.786 56.400 0.019 0.000 0.799 146 E CB -0.357 29.355 29.700 0.019 0.000 0.752 146 E HN 0.665 nan 8.360 nan 0.000 0.449 147 C N 0.350 119.663 119.300 0.023 0.000 2.429 147 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 147 C C 2.677 177.682 174.990 0.025 0.000 1.262 147 C CA 0.490 59.523 59.018 0.025 0.000 1.733 147 C CB -0.539 27.216 27.740 0.027 0.000 2.010 147 C HN 0.451 nan 8.230 nan 0.000 0.483 148 M N 1.043 120.656 119.600 0.022 0.000 2.229 148 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 148 M C 2.080 178.393 176.300 0.021 0.000 1.063 148 M CA 1.537 56.849 55.300 0.020 0.000 1.114 148 M CB -0.650 31.961 32.600 0.019 0.000 1.387 148 M HN 0.440 nan 8.290 nan 0.000 0.420 149 E N -0.676 119.537 120.200 0.021 0.000 2.106 149 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 149 E C 1.823 178.437 176.600 0.024 0.000 0.984 149 E CA 1.169 57.582 56.400 0.021 0.000 0.806 149 E CB -0.089 29.622 29.700 0.019 0.000 0.750 149 E HN 0.600 nan 8.360 nan 0.000 0.458 150 A N 0.781 123.617 122.820 0.027 0.000 1.898 150 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 150 A C 2.108 179.713 177.584 0.036 0.000 1.181 150 A CA 0.997 53.054 52.037 0.033 0.000 0.620 150 A CB -0.428 18.593 19.000 0.036 0.000 0.819 150 A HN 0.282 nan 8.150 nan 0.000 0.442 151 L N -1.084 120.158 121.223 0.032 0.000 2.270 151 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 151 L C 2.296 179.181 176.870 0.025 0.000 1.104 151 L CA -0.002 54.856 54.840 0.030 0.000 0.804 151 L CB -0.357 41.717 42.059 0.025 0.000 0.937 151 L HN 0.289 nan 8.230 nan 0.000 0.450 152 L N 1.309 122.545 121.223 0.023 0.000 2.042 152 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 152 L C -0.233 176.651 176.870 0.024 0.000 1.076 152 L CA 2.149 57.001 54.840 0.021 0.000 0.749 152 L CB -1.731 40.341 42.059 0.021 0.000 0.893 152 L HN 0.104 nan 8.230 nan 0.000 0.432 153 P HA -0.134 nan 4.420 nan 0.000 0.218 153 P C 0.820 178.136 177.300 0.027 0.000 1.146 153 P CA 1.877 64.991 63.100 0.022 0.000 0.813 153 P CB 0.009 31.720 31.700 0.019 0.000 0.778 154 A N -2.700 120.140 122.820 0.032 0.000 2.498 154 A HA 0.178 4.498 4.320 -0.000 0.000 0.238 154 A C 1.582 179.197 177.584 0.051 0.000 1.225 154 A CA -0.111 51.955 52.037 0.048 0.000 0.978 154 A CB -0.754 18.272 19.000 0.043 0.000 1.142 154 A HN 0.048 nan 8.150 nan 0.000 0.552 155 L N 0.567 121.804 121.223 0.023 0.000 2.141 155 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 155 L C 2.129 178.975 176.870 -0.041 0.000 1.094 155 L CA 2.197 57.029 54.840 -0.013 0.000 0.763 155 L CB -0.445 41.603 42.059 -0.018 0.000 0.908 155 L HN 0.468 nan 8.230 nan 0.000 0.437 156 K N -1.475 118.930 120.400 0.008 0.000 2.009 156 K HA -0.294 4.026 4.320 -0.000 0.000 0.210 156 K C 2.263 178.890 176.600 0.045 0.000 1.049 156 K CA 1.874 58.179 56.287 0.030 0.000 0.929 156 K CB -0.286 32.267 32.500 0.089 0.000 0.714 156 K HN 0.395 nan 8.250 nan 0.000 0.440 157 H N 0.089 119.150 119.070 -0.015 0.000 2.387 157 H HA -0.005 4.551 4.556 -0.000 0.000 0.299 157 H C 1.690 176.998 175.328 -0.034 0.000 1.090 157 H CA 1.725 57.767 56.048 -0.010 0.000 1.332 157 H CB -0.262 29.498 29.762 -0.002 0.000 1.386 157 H HN 0.396 nan 8.280 nan 0.000 0.516 158 A N 0.461 123.244 122.820 -0.062 0.000 1.873 158 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 158 A C 2.529 180.002 177.584 -0.186 0.000 1.193 158 A CA 1.898 53.863 52.037 -0.120 0.000 0.629 158 A CB -1.012 17.944 19.000 -0.074 0.000 0.826 158 A HN 0.468 nan 8.150 nan 0.000 0.447 159 L N -1.145 119.926 121.223 -0.254 0.000 2.093 159 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 159 L C 2.626 179.344 176.870 -0.253 0.000 1.085 159 L CA 1.741 56.333 54.840 -0.413 0.000 0.755 159 L CB -0.399 41.088 42.059 -0.953 0.000 0.904 159 L HN 0.447 nan 8.230 nan 0.000 0.435 160 K N 0.033 120.352 120.400 -0.135 0.000 2.057 160 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 160 K C 2.189 178.728 176.600 -0.101 0.000 1.049 160 K CA 1.450 57.732 56.287 -0.009 0.000 0.931 160 K CB 0.016 32.527 32.500 0.019 0.000 0.714 160 K HN 0.306 nan 8.250 nan 0.000 0.440 161 Q N 0.141 119.800 119.800 -0.236 0.000 2.124 161 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 161 Q C 1.995 177.933 176.000 -0.104 0.000 0.977 161 Q CA 1.420 57.099 55.803 -0.206 0.000 0.850 161 Q CB -0.035 28.538 28.738 -0.275 0.000 0.901 161 Q HN 0.386 nan 8.270 nan 0.000 0.429 162 I N 0.042 120.556 120.570 -0.093 0.000 2.916 162 I HA -0.236 3.934 4.170 -0.000 0.000 0.267 162 I C 0.852 176.957 176.117 -0.020 0.000 1.263 162 I CA 0.601 61.869 61.300 -0.053 0.000 1.471 162 I CB -0.012 37.952 38.000 -0.061 0.000 1.089 162 I HN 0.166 nan 8.210 nan 0.000 0.468 163 K N -0.364 120.033 120.400 -0.006 0.000 8.616 163 K HA -0.140 4.180 4.320 -0.000 0.000 0.323 163 K C 0.195 176.837 176.600 0.070 0.000 1.244 163 K CA 1.321 57.623 56.287 0.025 0.000 1.244 163 K CB -1.722 30.786 32.500 0.013 0.000 0.594 163 K HN 0.481 nan 8.250 nan 0.000 0.795 164 G N 0.000 108.836 108.800 0.060 0.000 5.446 164 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 164 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 164 G CA 0.000 nan 45.100 nan 0.000 0.502 164 G HN 0.000 nan 8.290 nan 0.000 0.925