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 1vph_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVYFDDIYV STARQFELVD ITDQVEQIVE KSGIKNGICL IFVAHSTAAI DATA SEQUENCE VANEHERGLM EDILTKIKEF TEPSRSWKHN LIDDNAHAHL GATFLGAERV DATA SEQUENCE FPVREGKLVR GTWQNIFLVE LDGPRSERHI TVEILGE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 K N 2.090 122.489 120.400 -0.002 0.000 2.498 2 K HA 0.845 5.165 4.320 -0.001 0.000 0.254 2 K C -1.734 174.863 176.600 -0.005 0.000 0.933 2 K CA -1.097 55.195 56.287 0.007 0.000 0.806 2 K CB 3.143 35.645 32.500 0.003 0.000 1.301 2 K HN 0.493 nan 8.250 nan 0.000 0.432 3 V N 2.326 122.243 119.914 0.005 0.000 2.531 3 V HA 0.397 4.517 4.120 -0.001 0.000 0.301 3 V C -1.549 174.524 176.094 -0.035 0.000 1.034 3 V CA -0.886 61.368 62.300 -0.078 0.000 0.865 3 V CB 1.273 33.050 31.823 -0.077 0.000 0.995 3 V HN 0.757 nan 8.190 nan 0.000 0.424 4 Y N 4.893 125.007 120.300 -0.310 0.000 2.406 4 Y HA 0.775 5.325 4.550 -0.000 0.000 0.340 4 Y C -1.465 174.225 175.900 -0.350 0.000 0.975 4 Y CA -1.189 56.795 58.100 -0.194 0.000 1.056 4 Y CB 1.839 40.240 38.460 -0.098 0.000 1.210 4 Y HN 0.535 nan 8.280 nan 0.000 0.448 5 F N 4.145 123.784 119.950 -0.518 0.000 2.522 5 F HA 0.509 5.035 4.527 -0.001 0.000 0.324 5 F C -0.187 175.306 175.800 -0.512 0.000 1.077 5 F CA -0.511 57.278 58.000 -0.352 0.000 0.944 5 F CB 1.776 40.654 39.000 -0.202 0.000 1.175 5 F HN 0.473 nan 8.300 nan 0.000 0.468 6 D N 0.272 120.651 120.400 -0.035 0.000 2.626 6 D HA 0.390 5.029 4.640 -0.001 0.000 0.278 6 D C -1.898 174.431 176.300 0.047 0.000 1.211 6 D CA -0.562 53.428 54.000 -0.017 0.000 0.903 6 D CB 2.416 43.226 40.800 0.016 0.000 1.408 6 D HN 0.511 nan 8.370 nan 0.000 0.454 7 D N -0.096 120.308 120.400 0.007 0.000 2.646 7 D HA 0.554 5.193 4.640 -0.001 0.000 0.245 7 D C -0.540 175.629 176.300 -0.217 0.000 1.099 7 D CA -0.342 53.597 54.000 -0.103 0.000 0.849 7 D CB 2.234 42.916 40.800 -0.197 0.000 1.448 7 D HN 0.161 nan 8.370 nan 0.000 0.489 8 I N 2.071 122.485 120.570 -0.261 0.000 2.433 8 I HA 0.350 4.519 4.170 -0.001 0.000 0.292 8 I C -1.103 174.815 176.117 -0.331 0.000 1.001 8 I CA -0.878 60.309 61.300 -0.187 0.000 1.119 8 I CB 1.011 38.979 38.000 -0.054 0.000 1.289 8 I HN 0.279 nan 8.210 nan 0.000 0.438 9 Y N 4.958 125.294 120.300 0.059 0.000 2.364 9 Y HA 0.614 5.163 4.550 -0.001 0.000 0.340 9 Y C -0.248 175.672 175.900 0.034 0.000 0.975 9 Y CA -0.973 57.152 58.100 0.041 0.000 1.089 9 Y CB 1.891 40.342 38.460 -0.015 0.000 1.192 9 Y HN 0.123 nan 8.280 nan 0.000 0.454 10 V N 2.699 122.712 119.914 0.164 0.000 2.531 10 V HA 0.458 4.577 4.120 -0.001 0.000 0.301 10 V C -0.482 175.653 176.094 0.068 0.000 1.034 10 V CA -1.032 61.324 62.300 0.094 0.000 0.865 10 V CB 1.879 33.741 31.823 0.065 0.000 0.995 10 V HN 0.821 nan 8.190 nan 0.000 0.424 11 S N 2.795 118.525 115.700 0.050 0.000 2.480 11 S HA 0.721 5.191 4.470 -0.001 0.000 0.286 11 S C -0.042 174.568 174.600 0.016 0.000 1.180 11 S CA -0.359 57.856 58.200 0.024 0.000 1.075 11 S CB 1.412 64.625 63.200 0.021 0.000 0.996 11 S HN 0.997 nan 8.310 nan 0.000 0.487 12 T N -0.419 114.133 114.554 -0.002 0.000 2.855 12 T HA 0.766 5.116 4.350 -0.001 0.000 0.281 12 T C 0.717 175.412 174.700 -0.008 0.000 1.007 12 T CA -0.486 61.612 62.100 -0.004 0.000 1.009 12 T CB 1.574 70.428 68.868 -0.023 0.000 0.983 12 T HN 0.875 nan 8.240 nan 0.000 0.455 13 A N 2.391 125.211 122.820 0.002 0.000 2.085 13 A HA 0.387 4.707 4.320 -0.001 0.000 0.208 13 A C 1.064 178.646 177.584 -0.003 0.000 1.191 13 A CA -0.123 51.916 52.037 0.003 0.000 0.799 13 A CB 0.159 19.168 19.000 0.015 0.000 0.877 13 A HN 0.793 nan 8.150 nan 0.000 0.473 14 R N -1.034 119.463 120.500 -0.004 0.000 2.892 14 R HA 0.404 4.743 4.340 -0.001 0.000 0.265 14 R C 0.551 176.817 176.300 -0.056 0.000 1.025 14 R CA -0.500 55.597 56.100 -0.004 0.000 0.982 14 R CB 0.947 31.267 30.300 0.033 0.000 1.185 14 R HN 0.352 nan 8.270 nan 0.000 0.484 15 Q N 0.763 120.505 119.800 -0.097 0.000 2.061 15 Q HA -0.067 4.273 4.340 -0.001 0.000 0.204 15 Q C -0.596 175.090 176.000 -0.522 0.000 0.984 15 Q CA 1.654 57.265 55.803 -0.320 0.000 0.846 15 Q CB 0.154 28.665 28.738 -0.377 0.000 0.902 15 Q HN 0.400 nan 8.270 nan 0.000 0.421 16 F N 0.335 120.299 119.950 0.023 0.000 2.449 16 F HA 0.491 5.018 4.527 -0.001 0.000 0.342 16 F C -0.409 175.391 175.800 -0.000 0.000 1.127 16 F CA -0.712 57.297 58.000 0.016 0.000 0.975 16 F CB 1.832 40.841 39.000 0.015 0.000 1.146 16 F HN -0.013 nan 8.300 nan 0.000 0.444 17 E N 3.465 123.749 120.200 0.140 0.000 2.372 17 E HA 0.570 4.920 4.350 -0.001 0.000 0.279 17 E C -1.970 174.661 176.600 0.052 0.000 0.946 17 E CA -0.710 55.735 56.400 0.075 0.000 0.769 17 E CB 2.037 31.766 29.700 0.049 0.000 1.230 17 E HN 0.612 nan 8.360 nan 0.000 0.442 18 L N 3.156 124.388 121.223 0.015 0.000 2.313 18 L HA 0.572 4.912 4.340 -0.001 0.000 0.283 18 L C -0.892 176.068 176.870 0.151 0.000 1.013 18 L CA -1.043 53.805 54.840 0.014 0.000 0.816 18 L CB 1.760 43.658 42.059 -0.267 0.000 1.236 18 L HN 0.291 nan 8.230 nan 0.000 0.419 19 V N 1.790 121.858 119.914 0.256 0.000 2.407 19 V HA 0.214 4.334 4.120 -0.001 0.000 0.291 19 V C -0.302 175.975 176.094 0.305 0.000 1.018 19 V CA -0.694 61.754 62.300 0.247 0.000 0.842 19 V CB 1.793 33.698 31.823 0.137 0.000 0.996 19 V HN 0.626 nan 8.190 nan 0.000 0.426 20 D N 4.813 125.375 120.400 0.269 0.000 2.358 20 D HA 0.201 4.841 4.640 -0.001 0.000 0.258 20 D C 0.730 176.991 176.300 -0.064 0.000 1.223 20 D CA -0.031 53.930 54.000 -0.065 0.000 0.886 20 D CB 1.203 42.047 40.800 0.073 0.000 1.120 20 D HN 0.669 nan 8.370 nan 0.000 0.482 21 I N 0.579 121.065 120.570 -0.140 0.000 4.009 21 I HA 0.112 4.281 4.170 -0.001 0.000 0.331 21 I C 1.141 177.179 176.117 -0.131 0.000 1.462 21 I CA -0.518 60.729 61.300 -0.088 0.000 1.117 21 I CB 0.352 38.326 38.000 -0.043 0.000 1.091 21 I HN 0.032 nan 8.210 nan 0.000 0.410 22 T N 1.293 115.730 114.554 -0.195 0.000 2.635 22 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 22 T C 1.334 175.945 174.700 -0.149 0.000 1.040 22 T CA 2.379 64.356 62.100 -0.204 0.000 1.156 22 T CB -0.305 68.431 68.868 -0.220 0.000 0.863 22 T HN 0.433 nan 8.240 nan 0.000 0.430 23 D N 1.015 121.347 120.400 -0.113 0.000 2.144 23 D HA -0.067 4.572 4.640 -0.001 0.000 0.199 23 D C 2.418 178.679 176.300 -0.066 0.000 0.984 23 D CA 1.010 54.959 54.000 -0.084 0.000 0.834 23 D CB -0.356 40.404 40.800 -0.065 0.000 0.955 23 D HN 0.433 nan 8.370 nan 0.000 0.465 24 Q N 0.059 119.826 119.800 -0.055 0.000 2.079 24 Q HA -0.056 4.283 4.340 -0.001 0.000 0.200 24 Q C 2.369 178.348 176.000 -0.036 0.000 0.974 24 Q CA 0.610 56.394 55.803 -0.032 0.000 0.840 24 Q CB -0.237 28.490 28.738 -0.018 0.000 0.898 24 Q HN 0.131 nan 8.270 nan 0.000 0.430 25 V N 1.132 121.005 119.914 -0.068 0.000 2.295 25 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 25 V C 2.005 178.050 176.094 -0.082 0.000 1.049 25 V CA 1.970 64.223 62.300 -0.080 0.000 1.024 25 V CB -0.510 31.227 31.823 -0.143 0.000 0.648 25 V HN 0.392 nan 8.190 nan 0.000 0.447 26 E N -0.278 119.860 120.200 -0.103 0.000 2.085 26 E HA -0.330 4.020 4.350 -0.001 0.000 0.194 26 E C 2.284 178.847 176.600 -0.060 0.000 0.994 26 E CA 1.647 57.993 56.400 -0.091 0.000 0.801 26 E CB -0.169 29.472 29.700 -0.098 0.000 0.743 26 E HN 0.670 nan 8.360 nan 0.000 0.453 27 Q N 0.757 120.531 119.800 -0.043 0.000 2.096 27 Q HA -0.201 4.139 4.340 -0.001 0.000 0.204 27 Q C 2.189 178.185 176.000 -0.006 0.000 0.982 27 Q CA 1.348 57.138 55.803 -0.023 0.000 0.850 27 Q CB -0.072 28.661 28.738 -0.008 0.000 0.901 27 Q HN 0.299 nan 8.270 nan 0.000 0.422 28 I N -0.059 120.524 120.570 0.022 0.000 2.252 28 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 28 I C 2.250 178.384 176.117 0.027 0.000 1.102 28 I CA 0.650 62.007 61.300 0.094 0.000 1.385 28 I CB -0.162 37.914 38.000 0.128 0.000 1.064 28 I HN 0.090 nan 8.210 nan 0.000 0.414 29 V N 0.734 120.636 119.914 -0.019 0.000 2.287 29 V HA -0.336 3.784 4.120 -0.001 0.000 0.248 29 V C 2.502 178.533 176.094 -0.104 0.000 1.053 29 V CA 2.269 64.533 62.300 -0.059 0.000 1.027 29 V CB -0.713 31.073 31.823 -0.060 0.000 0.646 29 V HN 0.509 nan 8.190 nan 0.000 0.447 30 E N 0.037 120.184 120.200 -0.088 0.000 2.058 30 E HA -0.268 4.081 4.350 -0.001 0.000 0.194 30 E C 2.307 178.819 176.600 -0.146 0.000 0.997 30 E CA 1.288 57.630 56.400 -0.098 0.000 0.801 30 E CB -0.054 29.604 29.700 -0.070 0.000 0.746 30 E HN 0.387 nan 8.360 nan 0.000 0.450 31 K N 0.445 120.750 120.400 -0.159 0.000 2.147 31 K HA -0.103 4.217 4.320 -0.001 0.000 0.205 31 K C 2.355 178.630 176.600 -0.543 0.000 1.049 31 K CA 1.239 57.389 56.287 -0.227 0.000 0.936 31 K CB -0.283 32.169 32.500 -0.081 0.000 0.722 31 K HN 0.223 nan 8.250 nan 0.000 0.446 32 S N -0.526 114.721 115.700 -0.755 0.000 2.419 32 S HA -0.098 4.372 4.470 -0.001 0.000 0.233 32 S C 1.674 175.992 174.600 -0.469 0.000 1.016 32 S CA 1.441 59.027 58.200 -1.023 0.000 0.974 32 S CB -0.408 62.458 63.200 -0.557 0.000 0.786 32 S HN 0.432 nan 8.310 nan 0.000 0.492 33 G N 0.835 109.461 108.800 -0.289 0.000 2.184 33 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.264 33 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.264 33 G C 0.077 174.904 174.900 -0.122 0.000 0.975 33 G CA 0.371 45.369 45.100 -0.169 0.000 0.642 33 G HN 0.623 nan 8.290 nan 0.000 0.536 34 I N 0.623 121.115 120.570 -0.129 0.000 2.529 34 I HA 0.246 4.416 4.170 -0.001 0.000 0.284 34 I C 1.580 177.659 176.117 -0.064 0.000 1.082 34 I CA 0.042 61.294 61.300 -0.081 0.000 1.406 34 I CB 1.335 39.292 38.000 -0.071 0.000 1.405 34 I HN -0.031 nan 8.210 nan 0.000 0.548 35 K N 3.241 123.613 120.400 -0.046 0.000 2.244 35 K HA 0.225 4.545 4.320 -0.001 0.000 0.200 35 K C 0.252 176.836 176.600 -0.026 0.000 1.052 35 K CA 0.588 56.853 56.287 -0.037 0.000 0.980 35 K CB 0.048 32.529 32.500 -0.031 0.000 0.838 35 K HN 0.639 nan 8.250 nan 0.000 0.481 36 N N -0.457 118.229 118.700 -0.023 0.000 2.430 36 N HA 0.530 5.270 4.740 -0.001 0.000 0.290 36 N C -0.275 175.227 175.510 -0.014 0.000 1.063 36 N CA 0.246 53.287 53.050 -0.015 0.000 0.883 36 N CB 2.146 40.626 38.487 -0.012 0.000 1.465 36 N HN 0.386 nan 8.380 nan 0.000 0.493 37 G N 0.663 109.459 108.800 -0.008 0.000 2.441 37 G HA2 0.346 4.305 3.960 -0.001 0.000 0.225 37 G HA3 0.346 4.305 3.960 -0.001 0.000 0.225 37 G C -1.600 173.303 174.900 0.005 0.000 1.200 37 G CA -0.616 44.480 45.100 -0.007 0.000 0.947 37 G HN 0.500 nan 8.290 nan 0.000 0.484 38 I N -2.484 118.089 120.570 0.004 0.000 2.934 38 I HA 0.805 4.975 4.170 -0.001 0.000 0.306 38 I C -0.818 175.316 176.117 0.029 0.000 1.110 38 I CA -1.235 60.080 61.300 0.025 0.000 1.019 38 I CB 2.303 40.314 38.000 0.019 0.000 1.227 38 I HN 0.741 nan 8.210 nan 0.000 0.434 39 C N 5.643 124.988 119.300 0.075 0.000 2.344 39 C HA 0.705 5.164 4.460 -0.001 0.000 0.326 39 C C -0.627 174.438 174.990 0.125 0.000 1.201 39 C CA -0.499 58.565 59.018 0.076 0.000 1.410 39 C CB 0.430 28.212 27.740 0.071 0.000 2.070 39 C HN 0.768 nan 8.230 nan 0.000 0.445 40 L N 7.435 128.707 121.223 0.081 0.000 2.276 40 L HA 0.732 5.072 4.340 -0.001 0.000 0.286 40 L C -0.646 176.305 176.870 0.135 0.000 1.061 40 L CA 0.151 55.058 54.840 0.113 0.000 0.807 40 L CB 0.898 42.996 42.059 0.066 0.000 1.177 40 L HN 0.657 nan 8.230 nan 0.000 0.429 41 I N 6.286 126.964 120.570 0.181 0.000 2.382 41 I HA 0.400 4.570 4.170 -0.001 0.000 0.286 41 I C -1.024 175.221 176.117 0.213 0.000 1.002 41 I CA -0.133 61.264 61.300 0.162 0.000 1.135 41 I CB 1.383 39.458 38.000 0.125 0.000 1.288 41 I HN 0.503 nan 8.210 nan 0.000 0.448 42 F N 7.255 127.222 119.950 0.028 0.000 2.547 42 F HA 0.699 5.226 4.527 -0.001 0.000 0.316 42 F C -1.305 174.487 175.800 -0.013 0.000 1.121 42 F CA -0.943 57.063 58.000 0.010 0.000 0.911 42 F CB 1.575 40.573 39.000 -0.004 0.000 1.179 42 F HN 0.154 nan 8.300 nan 0.000 0.443 43 V N 6.622 126.107 119.914 -0.714 0.000 2.370 43 V HA 0.705 4.824 4.120 -0.001 0.000 0.283 43 V C -0.064 175.536 176.094 -0.824 0.000 1.023 43 V CA -0.246 61.761 62.300 -0.487 0.000 0.857 43 V CB 1.189 32.921 31.823 -0.152 0.000 0.985 43 V HN 0.992 nan 8.190 nan 0.000 0.443 44 A N 6.986 129.524 122.820 -0.470 0.000 3.135 44 A HA 0.482 4.802 4.320 -0.001 0.000 0.253 44 A C 0.088 177.315 177.584 -0.595 0.000 1.638 44 A CA -0.116 51.704 52.037 -0.362 0.000 1.295 44 A CB -0.714 18.182 19.000 -0.172 0.000 1.106 44 A HN 0.919 nan 8.150 nan 0.000 0.648 45 H N -1.231 117.745 119.070 -0.156 0.000 2.996 45 H HA 0.268 4.824 4.556 -0.001 0.000 0.368 45 H C -0.039 175.231 175.328 -0.096 0.000 1.185 45 H CA -0.575 55.423 56.048 -0.083 0.000 1.160 45 H CB 1.995 31.714 29.762 -0.072 0.000 1.820 45 H HN 0.221 nan 8.280 nan 0.000 0.547 46 S N 0.482 116.214 115.700 0.054 0.000 2.556 46 S HA -0.028 4.442 4.470 -0.001 0.000 0.216 46 S C 1.286 175.806 174.600 -0.134 0.000 0.970 46 S CA 0.680 58.888 58.200 0.013 0.000 0.912 46 S CB 0.179 63.457 63.200 0.130 0.000 0.790 46 S HN 0.744 nan 8.310 nan 0.000 0.504 47 T N -1.015 113.435 114.554 -0.174 0.000 3.252 47 T HA 0.737 5.087 4.350 -0.001 0.000 0.286 47 T C -0.008 174.605 174.700 -0.144 0.000 1.013 47 T CA -0.155 61.770 62.100 -0.291 0.000 0.914 47 T CB 0.521 69.147 68.868 -0.403 0.000 1.131 47 T HN 0.181 nan 8.240 nan 0.000 0.529 48 A N 0.440 123.217 122.820 -0.072 0.000 2.527 48 A HA 1.043 5.363 4.320 -0.001 0.000 0.293 48 A C -0.719 176.852 177.584 -0.021 0.000 1.117 48 A CA -0.669 51.344 52.037 -0.039 0.000 0.723 48 A CB 1.503 20.475 19.000 -0.047 0.000 1.313 48 A HN 0.957 nan 8.150 nan 0.000 0.411 49 A N 0.012 122.833 122.820 0.001 0.000 2.583 49 A HA 0.798 5.117 4.320 -0.001 0.000 0.289 49 A C -1.605 175.998 177.584 0.031 0.000 1.151 49 A CA -0.430 51.612 52.037 0.008 0.000 0.695 49 A CB 1.027 20.052 19.000 0.041 0.000 1.290 49 A HN 0.755 nan 8.150 nan 0.000 0.419 50 I N 1.516 122.112 120.570 0.043 0.000 2.466 50 I HA 0.553 4.723 4.170 -0.001 0.000 0.289 50 I C -0.212 175.979 176.117 0.124 0.000 1.026 50 I CA -0.469 60.884 61.300 0.089 0.000 1.078 50 I CB 1.026 39.075 38.000 0.080 0.000 1.249 50 I HN 0.738 nan 8.210 nan 0.000 0.429 51 V N 2.694 122.715 119.914 0.178 0.000 3.141 51 V HA 1.044 5.164 4.120 -0.001 0.000 0.312 51 V C -0.624 175.644 176.094 0.290 0.000 1.157 51 V CA -0.831 61.586 62.300 0.195 0.000 1.041 51 V CB 2.075 33.989 31.823 0.151 0.000 1.071 51 V HN 0.834 nan 8.190 nan 0.000 0.441 52 A N 1.909 124.894 122.820 0.276 0.000 2.359 52 A HA 0.903 5.222 4.320 -0.001 0.000 0.303 52 A C -0.611 177.155 177.584 0.302 0.000 1.066 52 A CA -0.539 51.700 52.037 0.337 0.000 0.730 52 A CB 1.200 20.435 19.000 0.390 0.000 1.211 52 A HN 1.087 nan 8.150 nan 0.000 0.439 53 N N 0.234 119.172 118.700 0.398 0.000 3.441 53 N HA 0.126 4.866 4.740 -0.001 0.000 0.313 53 N C -1.395 174.368 175.510 0.421 0.000 1.526 53 N CA -0.469 52.770 53.050 0.315 0.000 0.871 53 N CB 1.041 39.638 38.487 0.183 0.000 1.779 53 N HN 0.781 nan 8.380 nan 0.000 0.529 54 E N 0.561 120.954 120.200 0.322 0.000 2.316 54 E HA -0.000 4.350 4.350 -0.001 0.000 0.275 54 E C -0.725 176.118 176.600 0.404 0.000 1.029 54 E CA -0.064 56.556 56.400 0.366 0.000 0.871 54 E CB 0.280 30.137 29.700 0.261 0.000 1.022 54 E HN 0.405 nan 8.360 nan 0.000 0.418 55 H N 4.441 123.745 119.070 0.391 0.000 3.216 55 H HA 0.073 4.629 4.556 -0.001 0.000 0.263 55 H C -0.816 174.649 175.328 0.229 0.000 1.601 55 H CA -0.149 56.134 56.048 0.392 0.000 1.509 55 H CB 0.113 30.072 29.762 0.328 0.000 1.759 55 H HN 0.286 nan 8.280 nan 0.000 0.533 56 E N 4.330 124.662 120.200 0.219 0.000 2.246 56 E HA 0.061 4.411 4.350 -0.001 0.000 0.266 56 E C 0.676 177.304 176.600 0.046 0.000 0.880 56 E CA -0.801 55.695 56.400 0.159 0.000 0.762 56 E CB 0.845 30.605 29.700 0.099 0.000 1.180 56 E HN 0.890 nan 8.360 nan 0.000 0.416 57 R N 2.986 123.526 120.500 0.067 0.000 2.120 57 R HA -0.067 4.273 4.340 -0.001 0.000 0.234 57 R C 1.522 177.807 176.300 -0.025 0.000 1.123 57 R CA 1.693 57.797 56.100 0.007 0.000 0.975 57 R CB -0.475 29.855 30.300 0.049 0.000 0.866 57 R HN 0.454 nan 8.270 nan 0.000 0.446 58 G N 2.002 110.796 108.800 -0.011 0.000 2.421 58 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.216 58 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.216 58 G C 1.376 176.246 174.900 -0.049 0.000 1.171 58 G CA 0.706 45.791 45.100 -0.026 0.000 0.775 58 G HN 0.267 nan 8.290 nan 0.000 0.543 59 L N 0.475 121.667 121.223 -0.050 0.000 2.083 59 L HA 0.075 4.414 4.340 -0.001 0.000 0.209 59 L C 2.849 179.648 176.870 -0.118 0.000 1.083 59 L CA 1.622 56.420 54.840 -0.070 0.000 0.752 59 L CB -0.424 41.605 42.059 -0.050 0.000 0.899 59 L HN 0.259 nan 8.230 nan 0.000 0.433 60 M N -0.975 118.530 119.600 -0.158 0.000 2.108 60 M HA -0.235 4.245 4.480 -0.001 0.000 0.261 60 M C 2.115 178.317 176.300 -0.163 0.000 1.066 60 M CA 1.923 57.078 55.300 -0.240 0.000 1.107 60 M CB -0.451 31.968 32.600 -0.301 0.000 1.356 60 M HN 0.289 nan 8.290 nan 0.000 0.406 61 E N 0.390 120.524 120.200 -0.109 0.000 2.051 61 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 61 E C 1.672 178.220 176.600 -0.086 0.000 0.991 61 E CA 1.306 57.658 56.400 -0.081 0.000 0.799 61 E CB -0.182 29.484 29.700 -0.056 0.000 0.748 61 E HN 0.481 nan 8.360 nan 0.000 0.449 62 D N 0.825 121.176 120.400 -0.082 0.000 2.116 62 D HA -0.182 4.457 4.640 -0.001 0.000 0.193 62 D C 2.058 178.304 176.300 -0.089 0.000 0.998 62 D CA 0.992 54.946 54.000 -0.077 0.000 0.836 62 D CB -0.337 40.423 40.800 -0.068 0.000 0.951 62 D HN 0.204 nan 8.370 nan 0.000 0.449 63 I N 0.670 121.178 120.570 -0.105 0.000 2.163 63 I HA -0.270 3.900 4.170 -0.001 0.000 0.243 63 I C 2.528 178.587 176.117 -0.097 0.000 1.085 63 I CA 0.907 62.143 61.300 -0.107 0.000 1.347 63 I CB -0.222 37.693 38.000 -0.142 0.000 1.044 63 I HN -0.018 nan 8.210 nan 0.000 0.408 64 L N -0.281 120.879 121.223 -0.105 0.000 2.141 64 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 64 L C 2.611 179.383 176.870 -0.163 0.000 1.094 64 L CA 1.297 56.074 54.840 -0.105 0.000 0.763 64 L CB -0.809 41.204 42.059 -0.076 0.000 0.908 64 L HN 0.273 nan 8.230 nan 0.000 0.437 65 T N -0.519 113.954 114.554 -0.134 0.000 2.674 65 T HA -0.228 4.122 4.350 -0.001 0.000 0.265 65 T C 1.916 176.548 174.700 -0.113 0.000 1.039 65 T CA 1.598 63.617 62.100 -0.135 0.000 1.150 65 T CB -0.086 68.726 68.868 -0.095 0.000 0.864 65 T HN 0.082 nan 8.240 nan 0.000 0.427 66 K N 1.210 121.559 120.400 -0.085 0.000 2.063 66 K HA 0.013 4.333 4.320 -0.001 0.000 0.208 66 K C 2.037 178.621 176.600 -0.025 0.000 1.048 66 K CA 1.287 57.540 56.287 -0.058 0.000 0.928 66 K CB -0.740 31.717 32.500 -0.071 0.000 0.713 66 K HN 0.364 nan 8.250 nan 0.000 0.442 67 I N 0.776 121.322 120.570 -0.040 0.000 2.127 67 I HA -0.356 3.813 4.170 -0.001 0.000 0.241 67 I C 2.251 178.373 176.117 0.008 0.000 1.075 67 I CA 1.610 62.925 61.300 0.024 0.000 1.334 67 I CB -0.293 37.722 38.000 0.026 0.000 1.040 67 I HN 0.191 nan 8.210 nan 0.000 0.405 68 K N 0.602 120.895 120.400 -0.178 0.000 2.032 68 K HA -0.227 4.092 4.320 -0.001 0.000 0.209 68 K C 2.030 178.574 176.600 -0.093 0.000 1.048 68 K CA 1.755 57.876 56.287 -0.276 0.000 0.927 68 K CB -0.246 31.947 32.500 -0.513 0.000 0.712 68 K HN 0.415 nan 8.250 nan 0.000 0.441 69 E N -0.004 120.165 120.200 -0.053 0.000 2.077 69 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 69 E C 1.855 178.494 176.600 0.066 0.000 0.989 69 E CA 1.075 57.473 56.400 -0.003 0.000 0.800 69 E CB -0.167 29.531 29.700 -0.004 0.000 0.746 69 E HN 0.222 nan 8.360 nan 0.000 0.452 70 F N 1.479 121.390 119.950 -0.064 0.000 2.186 70 F HA -0.152 4.375 4.527 -0.001 0.000 0.299 70 F C 2.444 178.238 175.800 -0.011 0.000 1.090 70 F CA 1.856 59.812 58.000 -0.073 0.000 1.307 70 F CB -0.307 38.607 39.000 -0.144 0.000 1.019 70 F HN -0.039 nan 8.300 nan 0.000 0.489 71 T N -3.103 111.434 114.554 -0.029 0.000 3.051 71 T HA 0.107 4.457 4.350 -0.001 0.000 0.255 71 T C 0.397 175.244 174.700 0.245 0.000 1.085 71 T CA 0.399 62.491 62.100 -0.013 0.000 1.109 71 T CB -0.421 68.528 68.868 0.135 0.000 0.921 71 T HN 0.394 nan 8.240 nan 0.000 0.488 72 E N 1.497 121.801 120.200 0.172 0.000 2.442 72 E HA -0.111 4.239 4.350 -0.001 0.000 0.177 72 E C -2.142 174.593 176.600 0.223 0.000 1.505 72 E CA 0.073 56.574 56.400 0.168 0.000 0.662 72 E CB -1.351 28.447 29.700 0.164 0.000 1.117 72 E HN 0.423 nan 8.360 nan 0.000 0.375 73 P HA -0.212 nan 4.420 nan 0.000 0.218 73 P C 1.448 178.721 177.300 -0.045 0.000 1.146 73 P CA 1.821 64.749 63.100 -0.287 0.000 0.813 73 P CB 0.111 31.545 31.700 -0.443 0.000 0.778 74 S N -1.982 113.704 115.700 -0.024 0.000 2.593 74 S HA 0.031 4.500 4.470 -0.001 0.000 0.217 74 S C 0.993 175.560 174.600 -0.055 0.000 0.966 74 S CA -0.454 57.731 58.200 -0.024 0.000 0.914 74 S CB -0.566 62.609 63.200 -0.041 0.000 0.776 74 S HN -0.005 nan 8.310 nan 0.000 0.523 75 R N 1.185 121.619 120.500 -0.110 0.000 2.539 75 R HA 0.309 4.648 4.340 -0.001 0.000 0.275 75 R C -0.541 175.572 176.300 -0.312 0.000 1.077 75 R CA -0.005 55.883 56.100 -0.353 0.000 1.097 75 R CB 0.394 30.217 30.300 -0.796 0.000 1.018 75 R HN 0.105 nan 8.270 nan 0.000 0.483 76 S N 4.119 119.640 115.700 -0.298 0.000 4.069 76 S HA 0.073 4.542 4.470 -0.001 0.000 0.192 76 S C -0.919 173.617 174.600 -0.107 0.000 1.441 76 S CA -0.405 57.715 58.200 -0.133 0.000 0.994 76 S CB -0.410 62.736 63.200 -0.090 0.000 1.456 76 S HN 0.400 nan 8.310 nan 0.000 0.458 77 W N 1.786 123.120 121.300 0.056 0.000 2.209 77 W HA 0.076 4.735 4.660 -0.000 0.000 0.344 77 W C 1.498 178.056 176.519 0.064 0.000 1.285 77 W CA -0.642 56.742 57.345 0.066 0.000 1.267 77 W CB 0.500 30.023 29.460 0.104 0.000 1.167 77 W HN 0.367 nan 8.180 nan 0.000 0.574 78 K N 0.536 121.146 120.400 0.349 0.000 2.097 78 K HA -0.263 4.057 4.320 -0.001 0.000 0.206 78 K C 1.740 178.452 176.600 0.187 0.000 1.049 78 K CA 1.672 58.080 56.287 0.202 0.000 0.933 78 K CB -0.273 32.324 32.500 0.162 0.000 0.717 78 K HN 0.506 nan 8.250 nan 0.000 0.442 79 H N 1.325 120.468 119.070 0.121 0.000 2.489 79 H HA -0.005 4.551 4.556 -0.001 0.000 0.293 79 H C 1.314 176.690 175.328 0.081 0.000 1.066 79 H CA 1.167 57.245 56.048 0.050 0.000 1.305 79 H CB 0.022 29.770 29.762 -0.024 0.000 1.386 79 H HN 0.142 nan 8.280 nan 0.000 0.551 80 N N 0.180 118.935 118.700 0.090 0.000 2.512 80 N HA -0.070 4.670 4.740 -0.001 0.000 0.183 80 N C 1.754 177.243 175.510 -0.035 0.000 1.073 80 N CA 0.476 53.544 53.050 0.030 0.000 0.911 80 N CB -0.109 38.479 38.487 0.167 0.000 0.964 80 N HN 0.437 nan 8.380 nan 0.000 0.447 81 L N 0.074 121.278 121.223 -0.032 0.000 2.079 81 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 81 L C 1.862 178.683 176.870 -0.082 0.000 1.081 81 L CA 1.144 55.962 54.840 -0.036 0.000 0.752 81 L CB -0.250 41.800 42.059 -0.015 0.000 0.896 81 L HN 0.154 nan 8.230 nan 0.000 0.433 82 I N -1.791 118.669 120.570 -0.183 0.000 2.512 82 I HA 0.017 4.187 4.170 -0.001 0.000 0.247 82 I C 0.463 176.462 176.117 -0.197 0.000 1.094 82 I CA 0.510 61.691 61.300 -0.198 0.000 1.427 82 I CB 0.319 38.166 38.000 -0.255 0.000 1.149 82 I HN 0.137 nan 8.210 nan 0.000 0.438 83 D N -0.301 119.906 120.400 -0.322 0.000 2.857 83 D HA 0.077 4.716 4.640 -0.001 0.000 0.227 83 D C -0.881 175.388 176.300 -0.051 0.000 1.192 83 D CA -0.453 53.475 54.000 -0.120 0.000 0.857 83 D CB 1.829 42.624 40.800 -0.007 0.000 1.645 83 D HN -0.019 nan 8.370 nan 0.000 0.482 84 D N 2.052 122.476 120.400 0.041 0.000 2.841 84 D HA -0.014 4.626 4.640 -0.001 0.000 0.244 84 D C 0.103 176.522 176.300 0.198 0.000 1.228 84 D CA 0.136 54.211 54.000 0.124 0.000 0.872 84 D CB -0.185 40.684 40.800 0.116 0.000 1.082 84 D HN 0.333 nan 8.370 nan 0.000 0.457 85 N N -1.339 117.443 118.700 0.137 0.000 2.307 85 N HA 0.077 4.817 4.740 -0.001 0.000 0.248 85 N C 1.073 176.509 175.510 -0.123 0.000 1.322 85 N CA -0.254 52.705 53.050 -0.152 0.000 0.861 85 N CB 0.020 38.438 38.487 -0.116 0.000 1.303 85 N HN -0.053 nan 8.380 nan 0.000 0.498 86 A N 1.547 124.490 122.820 0.204 0.000 1.927 86 A HA -0.302 4.018 4.320 -0.001 0.000 0.220 86 A C 1.986 179.474 177.584 -0.160 0.000 1.185 86 A CA 1.963 54.070 52.037 0.117 0.000 0.639 86 A CB -1.322 17.755 19.000 0.128 0.000 0.820 86 A HN 0.710 nan 8.150 nan 0.000 0.451 87 H N -1.074 118.027 119.070 0.051 0.000 2.352 87 H HA -0.036 4.519 4.556 -0.001 0.000 0.299 87 H C 2.222 177.588 175.328 0.063 0.000 1.097 87 H CA 1.617 57.694 56.048 0.048 0.000 1.311 87 H CB -1.104 28.803 29.762 0.240 0.000 1.377 87 H HN 0.441 nan 8.280 nan 0.000 0.504 88 A N 2.446 125.042 122.820 -0.373 0.000 1.902 88 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 88 A C 2.246 179.717 177.584 -0.188 0.000 1.181 88 A CA 1.427 53.340 52.037 -0.207 0.000 0.623 88 A CB -0.833 17.940 19.000 -0.378 0.000 0.818 88 A HN 0.524 nan 8.150 nan 0.000 0.443 89 H N -0.246 118.723 119.070 -0.169 0.000 2.353 89 H HA -0.053 4.502 4.556 -0.001 0.000 0.300 89 H C 2.099 177.369 175.328 -0.096 0.000 1.090 89 H CA 1.675 57.634 56.048 -0.148 0.000 1.327 89 H CB -0.278 29.333 29.762 -0.250 0.000 1.383 89 H HN 0.415 nan 8.280 nan 0.000 0.508 90 L N -0.309 120.908 121.223 -0.011 0.000 2.046 90 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 90 L C 2.872 179.860 176.870 0.196 0.000 1.077 90 L CA 1.095 55.939 54.840 0.008 0.000 0.747 90 L CB -0.721 41.196 42.059 -0.237 0.000 0.896 90 L HN 0.284 nan 8.230 nan 0.000 0.432 91 G N -0.401 108.492 108.800 0.156 0.000 2.421 91 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.216 91 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.216 91 G C 1.779 176.804 174.900 0.207 0.000 1.171 91 G CA 0.790 46.028 45.100 0.229 0.000 0.775 91 G HN 0.456 nan 8.290 nan 0.000 0.543 92 A N 0.252 123.142 122.820 0.117 0.000 1.902 92 A HA -0.017 4.303 4.320 -0.001 0.000 0.217 92 A C 2.522 180.165 177.584 0.098 0.000 1.181 92 A CA 2.447 54.529 52.037 0.075 0.000 0.623 92 A CB -0.961 18.041 19.000 0.003 0.000 0.818 92 A HN 0.295 nan 8.150 nan 0.000 0.443 93 T N -0.746 113.882 114.554 0.125 0.000 2.708 93 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 93 T C 1.536 176.272 174.700 0.061 0.000 1.037 93 T CA 1.705 63.851 62.100 0.078 0.000 1.146 93 T CB -0.395 68.516 68.868 0.073 0.000 0.865 93 T HN 0.409 nan 8.240 nan 0.000 0.435 94 F N 0.741 120.737 119.950 0.078 0.000 2.163 94 F HA 0.158 4.684 4.527 -0.001 0.000 0.297 94 F C 2.092 177.913 175.800 0.035 0.000 1.094 94 F CA 0.781 58.830 58.000 0.082 0.000 1.290 94 F CB -0.380 38.718 39.000 0.163 0.000 1.017 94 F HN 0.065 nan 8.300 nan 0.000 0.483 95 L N -1.016 120.338 121.223 0.218 0.000 2.131 95 L HA 0.190 4.529 4.340 -0.001 0.000 0.206 95 L C 0.998 177.912 176.870 0.073 0.000 1.087 95 L CA 0.636 55.550 54.840 0.122 0.000 0.767 95 L CB -0.967 41.155 42.059 0.105 0.000 0.917 95 L HN 0.270 nan 8.230 nan 0.000 0.441 96 G N -1.371 107.463 108.800 0.058 0.000 2.712 96 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.686 96 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.686 96 G C 0.160 175.064 174.900 0.008 0.000 1.181 96 G CA -0.398 44.719 45.100 0.030 0.000 0.762 96 G HN 0.198 nan 8.290 nan 0.000 0.641 97 A N 0.410 123.213 122.820 -0.028 0.000 2.218 97 A HA 0.529 4.848 4.320 -0.001 0.000 0.209 97 A C 0.987 178.490 177.584 -0.134 0.000 1.168 97 A CA 1.995 53.938 52.037 -0.157 0.000 0.804 97 A CB -0.067 18.727 19.000 -0.343 0.000 0.834 97 A HN 1.542 nan 8.150 nan 0.000 0.482 98 E N 0.024 120.247 120.200 0.039 0.000 2.356 98 E HA 0.539 4.888 4.350 -0.001 0.000 0.275 98 E C -1.513 175.160 176.600 0.120 0.000 0.904 98 E CA -0.853 55.631 56.400 0.140 0.000 0.757 98 E CB 1.356 31.237 29.700 0.303 0.000 1.232 98 E HN 0.023 nan 8.360 nan 0.000 0.442 99 R N 0.982 121.575 120.500 0.155 0.000 2.807 99 R HA 0.655 4.995 4.340 -0.001 0.000 0.276 99 R C -0.903 175.496 176.300 0.164 0.000 0.979 99 R CA -1.074 55.106 56.100 0.134 0.000 0.928 99 R CB 2.152 32.578 30.300 0.210 0.000 1.191 99 R HN 0.447 nan 8.270 nan 0.000 0.471 100 V N 3.238 123.172 119.914 0.034 0.000 2.531 100 V HA 0.514 4.634 4.120 -0.001 0.000 0.301 100 V C -0.855 175.191 176.094 -0.080 0.000 1.034 100 V CA -0.653 61.684 62.300 0.062 0.000 0.865 100 V CB 1.460 33.295 31.823 0.021 0.000 0.995 100 V HN 0.495 nan 8.190 nan 0.000 0.424 101 F N 5.138 125.095 119.950 0.012 0.000 2.507 101 F HA 0.692 5.219 4.527 -0.001 0.000 0.327 101 F C -2.209 173.589 175.800 -0.002 0.000 1.068 101 F CA -2.503 55.500 58.000 0.006 0.000 0.965 101 F CB 2.093 41.094 39.000 0.003 0.000 1.192 101 F HN 0.301 nan 8.300 nan 0.000 0.476 102 P HA 0.283 nan 4.420 nan 0.000 0.277 102 P C -1.200 176.159 177.300 0.098 0.000 1.240 102 P CA -0.317 62.836 63.100 0.089 0.000 0.798 102 P CB 1.064 32.795 31.700 0.052 0.000 0.979 103 V N 3.447 123.391 119.914 0.050 0.000 2.487 103 V HA 0.560 4.680 4.120 -0.001 0.000 0.298 103 V C 0.105 176.205 176.094 0.009 0.000 1.028 103 V CA -0.415 61.900 62.300 0.024 0.000 0.860 103 V CB 1.307 33.133 31.823 0.005 0.000 0.991 103 V HN 0.493 nan 8.190 nan 0.000 0.427 104 R N 3.278 123.780 120.500 0.004 0.000 2.522 104 R HA 0.370 4.709 4.340 -0.001 0.000 0.283 104 R C -0.562 175.732 176.300 -0.009 0.000 1.074 104 R CA -0.420 55.679 56.100 -0.001 0.000 0.925 104 R CB 1.215 31.519 30.300 0.006 0.000 1.205 104 R HN 0.742 nan 8.270 nan 0.000 0.436 105 E N 2.366 122.558 120.200 -0.013 0.000 2.360 105 E HA -0.240 4.110 4.350 -0.001 0.000 0.238 105 E C 0.454 177.040 176.600 -0.023 0.000 1.186 105 E CA 1.442 57.831 56.400 -0.017 0.000 0.719 105 E CB -1.298 28.393 29.700 -0.015 0.000 1.236 105 E HN 1.166 nan 8.360 nan 0.000 0.386 106 G N -0.472 108.312 108.800 -0.028 0.000 2.184 106 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.264 106 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.264 106 G C 0.176 175.053 174.900 -0.039 0.000 0.975 106 G CA 0.936 46.014 45.100 -0.037 0.000 0.642 106 G HN 0.308 nan 8.290 nan 0.000 0.536 107 K N -0.456 119.926 120.400 -0.030 0.000 2.316 107 K HA 0.626 4.945 4.320 -0.001 0.000 0.251 107 K C -0.385 176.202 176.600 -0.022 0.000 0.934 107 K CA -1.193 55.075 56.287 -0.032 0.000 0.802 107 K CB 2.399 34.882 32.500 -0.028 0.000 1.171 107 K HN 0.093 nan 8.250 nan 0.000 0.426 108 L N 3.177 124.379 121.223 -0.035 0.000 2.477 108 L HA 0.066 4.406 4.340 -0.001 0.000 0.272 108 L C -0.739 176.140 176.870 0.014 0.000 1.157 108 L CA 0.156 54.982 54.840 -0.024 0.000 0.889 108 L CB 0.685 42.684 42.059 -0.099 0.000 1.158 108 L HN 0.322 nan 8.230 nan 0.000 0.473 109 V N 7.380 127.343 119.914 0.081 0.000 2.408 109 V HA 0.514 4.634 4.120 -0.001 0.000 0.267 109 V C 0.283 176.491 176.094 0.189 0.000 1.047 109 V CA -0.211 62.146 62.300 0.095 0.000 0.937 109 V CB 0.251 32.124 31.823 0.083 0.000 0.999 109 V HN 0.971 nan 8.190 nan 0.000 0.472 110 R N 3.461 124.034 120.500 0.122 0.000 2.716 110 R HA 0.701 5.040 4.340 -0.001 0.000 0.271 110 R C -0.088 176.258 176.300 0.076 0.000 1.028 110 R CA -0.807 55.397 56.100 0.172 0.000 0.883 110 R CB 1.337 31.749 30.300 0.187 0.000 1.250 110 R HN 0.632 nan 8.270 nan 0.000 0.465 111 G N -0.075 108.781 108.800 0.094 0.000 2.599 111 G HA2 0.250 4.209 3.960 -0.001 0.000 0.264 111 G HA3 0.250 4.209 3.960 -0.001 0.000 0.264 111 G C 0.497 175.363 174.900 -0.055 0.000 1.200 111 G CA -0.315 44.810 45.100 0.042 0.000 0.896 111 G HN 0.588 nan 8.290 nan 0.000 0.536 112 T N 0.051 114.473 114.554 -0.220 0.000 2.699 112 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 112 T C 0.924 175.270 174.700 -0.591 0.000 1.036 112 T CA 1.322 63.074 62.100 -0.580 0.000 1.147 112 T CB -0.073 68.057 68.868 -1.230 0.000 0.862 112 T HN 0.578 nan 8.240 nan 0.000 0.446 113 W N 1.814 123.150 121.300 0.061 0.000 2.862 113 W HA 0.429 5.089 4.660 -0.000 0.000 0.426 113 W C 0.566 177.149 176.519 0.107 0.000 0.950 113 W CA -0.698 56.696 57.345 0.081 0.000 2.150 113 W CB -0.306 29.199 29.460 0.075 0.000 1.161 113 W HN 0.253 nan 8.180 nan 0.000 0.696 114 Q N 1.897 121.818 119.800 0.202 0.000 2.560 114 Q HA 0.168 4.508 4.340 -0.001 0.000 0.238 114 Q C -0.519 175.564 176.000 0.139 0.000 1.079 114 Q CA -0.046 55.885 55.803 0.213 0.000 0.866 114 Q CB 0.359 29.228 28.738 0.218 0.000 1.153 114 Q HN -0.097 nan 8.270 nan 0.000 0.530 115 N N 1.848 120.626 118.700 0.130 0.000 2.489 115 N HA 0.471 5.210 4.740 -0.001 0.000 0.284 115 N C -0.820 174.578 175.510 -0.188 0.000 1.158 115 N CA -0.342 52.650 53.050 -0.097 0.000 0.965 115 N CB 1.199 39.565 38.487 -0.201 0.000 1.195 115 N HN 0.440 nan 8.380 nan 0.000 0.506 116 I N 1.737 122.090 120.570 -0.360 0.000 2.321 116 I HA 0.335 4.505 4.170 -0.001 0.000 0.291 116 I C -0.814 175.063 176.117 -0.400 0.000 0.998 116 I CA -0.352 60.812 61.300 -0.226 0.000 1.227 116 I CB 0.361 38.232 38.000 -0.215 0.000 1.368 116 I HN 0.223 nan 8.210 nan 0.000 0.466 117 F N 6.069 126.060 119.950 0.067 0.000 2.520 117 F HA 0.426 4.952 4.527 -0.000 0.000 0.322 117 F C -0.175 175.651 175.800 0.043 0.000 1.103 117 F CA -0.930 57.101 58.000 0.051 0.000 0.926 117 F CB 1.715 40.740 39.000 0.041 0.000 1.154 117 F HN 0.225 nan 8.300 nan 0.000 0.453 118 L N 4.184 125.535 121.223 0.212 0.000 2.360 118 L HA 0.524 4.864 4.340 -0.001 0.000 0.276 118 L C -0.805 176.152 176.870 0.146 0.000 1.121 118 L CA -0.120 54.803 54.840 0.137 0.000 0.845 118 L CB 0.664 42.776 42.059 0.087 0.000 1.143 118 L HN 0.380 nan 8.230 nan 0.000 0.452 119 V N 4.762 124.736 119.914 0.101 0.000 2.333 119 V HA 0.348 4.468 4.120 -0.001 0.000 0.274 119 V C -0.055 176.068 176.094 0.047 0.000 1.028 119 V CA -0.652 61.693 62.300 0.075 0.000 0.851 119 V CB 0.848 32.715 31.823 0.072 0.000 1.000 119 V HN 0.793 nan 8.190 nan 0.000 0.456 120 E N 4.422 124.647 120.200 0.041 0.000 2.200 120 E HA 0.443 4.792 4.350 -0.001 0.000 0.283 120 E C 0.040 176.647 176.600 0.011 0.000 1.015 120 E CA -0.144 56.253 56.400 -0.005 0.000 0.819 120 E CB 1.231 30.917 29.700 -0.023 0.000 1.081 120 E HN 0.605 nan 8.360 nan 0.000 0.397 121 L N 3.163 124.361 121.223 -0.042 0.000 2.858 121 L HA 0.378 4.718 4.340 -0.001 0.000 0.251 121 L C 0.284 176.957 176.870 -0.327 0.000 1.149 121 L CA 0.078 54.884 54.840 -0.057 0.000 0.955 121 L CB 0.552 42.681 42.059 0.117 0.000 1.289 121 L HN 0.460 nan 8.230 nan 0.000 0.542 122 D N 0.516 120.752 120.400 -0.273 0.000 2.940 122 D HA 0.225 4.864 4.640 -0.001 0.000 0.366 122 D C 0.554 176.737 176.300 -0.195 0.000 1.446 122 D CA -0.088 53.760 54.000 -0.254 0.000 0.780 122 D CB 0.632 41.301 40.800 -0.219 0.000 1.206 122 D HN 0.103 nan 8.370 nan 0.000 0.454 123 G N 0.820 109.495 108.800 -0.208 0.000 2.588 123 G HA2 0.457 4.417 3.960 -0.001 0.000 0.281 123 G HA3 0.457 4.417 3.960 -0.001 0.000 0.281 123 G C -2.341 172.492 174.900 -0.110 0.000 1.236 123 G CA -1.020 43.999 45.100 -0.134 0.000 0.969 123 G HN 0.090 nan 8.290 nan 0.000 0.504 124 P HA 0.305 nan 4.420 nan 0.000 0.279 124 P C -0.832 176.435 177.300 -0.055 0.000 1.239 124 P CA -0.222 62.847 63.100 -0.053 0.000 0.789 124 P CB 1.216 32.898 31.700 -0.030 0.000 0.933 125 R N 1.240 121.706 120.500 -0.057 0.000 2.621 125 R HA 0.261 4.601 4.340 -0.001 0.000 0.292 125 R C 1.299 177.576 176.300 -0.039 0.000 0.969 125 R CA -0.513 55.551 56.100 -0.060 0.000 0.887 125 R CB 1.807 32.044 30.300 -0.105 0.000 1.180 125 R HN 0.541 nan 8.270 nan 0.000 0.450 126 S N 0.515 116.199 115.700 -0.026 0.000 2.406 126 S HA -0.054 4.415 4.470 -0.001 0.000 0.228 126 S C 0.578 175.178 174.600 0.000 0.000 1.020 126 S CA 0.665 58.858 58.200 -0.012 0.000 0.965 126 S CB 0.277 63.470 63.200 -0.011 0.000 0.798 126 S HN 0.659 nan 8.310 nan 0.000 0.488 127 E N 0.928 121.130 120.200 0.003 0.000 2.409 127 E HA 0.294 4.644 4.350 -0.001 0.000 0.259 127 E C -1.371 175.255 176.600 0.043 0.000 0.932 127 E CA -0.666 55.766 56.400 0.053 0.000 0.809 127 E CB 0.793 30.527 29.700 0.058 0.000 1.341 127 E HN 0.098 nan 8.360 nan 0.000 0.405 128 R N 2.457 122.973 120.500 0.027 0.000 2.265 128 R HA 0.245 4.584 4.340 -0.001 0.000 0.319 128 R C -0.461 176.001 176.300 0.270 0.000 1.006 128 R CA -0.457 55.624 56.100 -0.032 0.000 0.880 128 R CB 0.744 30.972 30.300 -0.121 0.000 1.077 128 R HN 0.570 nan 8.270 nan 0.000 0.454 129 H N 3.445 122.725 119.070 0.350 0.000 2.581 129 H HA 0.398 4.954 4.556 -0.001 0.000 0.308 129 H C -0.502 174.875 175.328 0.081 0.000 1.040 129 H CA -0.586 55.585 56.048 0.205 0.000 1.231 129 H CB 0.612 30.558 29.762 0.307 0.000 1.396 129 H HN 0.427 nan 8.280 nan 0.000 0.467 130 I N 4.967 125.631 120.570 0.157 0.000 2.336 130 I HA 0.117 4.286 4.170 -0.001 0.000 0.292 130 I C 0.128 176.254 176.117 0.016 0.000 0.991 130 I CA -0.448 60.872 61.300 0.033 0.000 1.227 130 I CB 1.845 39.862 38.000 0.028 0.000 1.366 130 I HN 0.564 nan 8.210 nan 0.000 0.466 131 T N 5.873 120.429 114.554 0.004 0.000 2.799 131 T HA 0.425 4.775 4.350 -0.001 0.000 0.286 131 T C -0.184 174.592 174.700 0.128 0.000 0.973 131 T CA -0.400 61.745 62.100 0.074 0.000 1.035 131 T CB 1.379 70.302 68.868 0.092 0.000 0.932 131 T HN 0.189 nan 8.240 nan 0.000 0.469 132 V N 3.774 123.754 119.914 0.110 0.000 2.409 132 V HA 0.447 4.567 4.120 -0.001 0.000 0.291 132 V C 0.039 176.169 176.094 0.059 0.000 1.020 132 V CA -0.767 61.584 62.300 0.085 0.000 0.848 132 V CB 1.535 33.393 31.823 0.058 0.000 0.990 132 V HN 0.861 nan 8.190 nan 0.000 0.430 133 E N 5.154 125.349 120.200 -0.008 0.000 2.176 133 E HA 0.536 4.886 4.350 -0.001 0.000 0.267 133 E C -1.499 175.019 176.600 -0.136 0.000 0.893 133 E CA -0.726 55.543 56.400 -0.219 0.000 0.761 133 E CB 1.478 30.965 29.700 -0.354 0.000 1.133 133 E HN 0.512 nan 8.360 nan 0.000 0.409 134 I N 5.678 126.169 120.570 -0.131 0.000 2.378 134 I HA 0.393 4.563 4.170 -0.001 0.000 0.291 134 I C -0.361 175.696 176.117 -0.100 0.000 0.992 134 I CA -0.797 60.469 61.300 -0.057 0.000 1.154 134 I CB 0.958 38.968 38.000 0.016 0.000 1.315 134 I HN 0.613 nan 8.210 nan 0.000 0.448 135 L N 5.774 126.950 121.223 -0.079 0.000 2.409 135 L HA 0.911 5.250 4.340 -0.001 0.000 0.272 135 L C -0.227 176.618 176.870 -0.040 0.000 0.980 135 L CA 0.164 54.960 54.840 -0.074 0.000 0.826 135 L CB 1.852 43.862 42.059 -0.082 0.000 1.268 135 L HN 0.855 nan 8.230 nan 0.000 0.407 136 G N 3.910 112.690 108.800 -0.032 0.000 2.367 136 G HA2 0.160 4.120 3.960 -0.001 0.000 0.272 136 G HA3 0.160 4.120 3.960 -0.001 0.000 0.272 136 G C -1.898 172.989 174.900 -0.021 0.000 1.271 136 G CA -0.065 45.020 45.100 -0.024 0.000 0.893 136 G HN 0.773 nan 8.290 nan 0.000 0.485 137 E N 0.000 120.188 120.200 -0.020 0.000 2.725 137 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 137 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 137 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440