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 3i20_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.509 174.600 -0.151 0.000 1.055 1 S CA 0.000 57.981 58.200 -0.365 0.000 1.107 1 S CB 0.000 62.826 63.200 -0.623 0.000 0.593 2 R N -0.422 119.989 120.500 -0.148 0.000 1.384 2 R HA -0.216 4.124 4.340 0.000 0.000 0.053 2 R C 1.327 177.608 176.300 -0.030 0.000 0.951 2 R CA 2.146 58.200 56.100 -0.077 0.000 1.970 2 R CB -1.993 28.264 30.300 -0.072 0.000 0.294 2 R HN 0.749 nan 8.270 nan 0.000 0.723 3 V N 0.149 120.052 119.914 -0.017 0.000 2.825 3 V HA 0.235 4.355 4.120 0.000 0.000 0.246 3 V C 2.186 178.296 176.094 0.027 0.000 1.068 3 V CA 2.038 64.336 62.300 -0.003 0.000 1.088 3 V CB 0.223 32.034 31.823 -0.020 0.000 0.733 3 V HN 0.505 nan 8.190 nan 0.000 0.468 4 A N 0.119 122.994 122.820 0.092 0.000 1.897 4 A HA -0.087 4.233 4.320 0.000 0.000 0.215 4 A C 2.129 179.876 177.584 0.273 0.000 1.181 4 A CA 1.551 53.714 52.037 0.209 0.000 0.620 4 A CB -0.442 18.829 19.000 0.452 0.000 0.821 4 A HN 0.545 nan 8.150 nan 0.000 0.443 5 K N 0.222 120.747 120.400 0.208 0.000 2.515 5 K HA 0.121 4.441 4.320 0.000 0.000 0.196 5 K C 0.752 177.431 176.600 0.132 0.000 1.038 5 K CA 0.430 56.823 56.287 0.177 0.000 0.967 5 K CB -0.385 32.146 32.500 0.051 0.000 0.780 5 K HN 0.463 nan 8.250 nan 0.000 0.483 6 A N 3.055 125.945 122.820 0.116 0.000 2.371 6 A HA 0.211 4.531 4.320 0.000 0.000 0.257 6 A C -1.548 176.115 177.584 0.133 0.000 1.089 6 A CA -1.380 50.713 52.037 0.093 0.000 0.794 6 A CB 0.209 19.244 19.000 0.058 0.000 1.029 6 A HN -0.058 nan 8.150 nan 0.000 0.488 7 P HA 0.017 nan 4.420 nan 0.000 0.224 7 P C 0.785 178.159 177.300 0.123 0.000 1.268 7 P CA 1.668 64.824 63.100 0.092 0.000 0.686 7 P CB 0.275 32.009 31.700 0.056 0.000 0.830 8 V N -4.399 115.566 119.914 0.085 0.000 3.274 8 V HA -0.116 4.004 4.120 0.000 0.000 0.323 8 V C 0.137 176.261 176.094 0.049 0.000 2.208 8 V CA 0.626 62.982 62.300 0.093 0.000 2.270 8 V CB -0.752 31.177 31.823 0.176 0.000 0.961 8 V HN 0.302 nan 8.190 nan 0.000 0.699 9 V N 2.135 122.066 119.914 0.029 0.000 3.825 9 V HA -0.182 3.938 4.120 0.000 0.000 0.521 9 V C -0.192 175.907 176.094 0.009 0.000 0.682 9 V CA 1.391 63.700 62.300 0.014 0.000 2.054 9 V CB 0.289 32.123 31.823 0.018 0.000 2.452 9 V HN 1.864 nan 8.190 nan 0.000 0.514 10 V N 7.177 127.091 119.914 0.001 0.000 2.288 10 V HA 0.636 4.756 4.120 0.000 0.000 0.266 10 V C -1.597 174.509 176.094 0.020 0.000 1.048 10 V CA -1.893 60.410 62.300 0.005 0.000 0.842 10 V CB 1.005 32.820 31.823 -0.015 0.000 1.064 10 V HN 0.836 nan 8.190 nan 0.000 0.472 11 P HA 0.129 nan 4.420 nan 0.000 0.261 11 P C 0.512 177.823 177.300 0.018 0.000 1.173 11 P CA 0.733 63.840 63.100 0.012 0.000 0.760 11 P CB 0.410 32.111 31.700 0.002 0.000 0.783 12 A N 3.683 126.514 122.820 0.018 0.000 2.573 12 A HA 0.348 4.668 4.320 0.000 0.000 0.250 12 A C 1.579 179.171 177.584 0.014 0.000 1.049 12 A CA 1.080 53.128 52.037 0.019 0.000 0.767 12 A CB -1.238 17.770 19.000 0.014 0.000 0.965 12 A HN 0.875 nan 8.150 nan 0.000 0.514 13 G N 0.844 109.654 108.800 0.017 0.000 2.380 13 G HA2 0.004 3.964 3.960 0.000 0.000 0.197 13 G HA3 0.004 3.964 3.960 0.000 0.000 0.197 13 G C 0.408 175.318 174.900 0.017 0.000 1.001 13 G CA 0.347 45.455 45.100 0.013 0.000 0.668 13 G HN 2.151 nan 8.290 nan 0.000 0.483 14 V N -0.180 119.748 119.914 0.024 0.000 2.997 14 V HA 0.746 4.866 4.120 0.000 0.000 0.311 14 V C 1.236 177.358 176.094 0.046 0.000 1.066 14 V CA 0.473 62.792 62.300 0.031 0.000 1.039 14 V CB 1.788 33.629 31.823 0.030 0.000 1.081 14 V HN 0.333 nan 8.190 nan 0.000 0.467 15 D N 0.284 120.715 120.400 0.051 0.000 2.566 15 D HA -0.022 4.618 4.640 0.000 0.000 0.253 15 D C 0.345 176.709 176.300 0.107 0.000 0.992 15 D CA 1.016 55.052 54.000 0.060 0.000 0.940 15 D CB 0.511 41.336 40.800 0.041 0.000 1.095 15 D HN 0.791 nan 8.370 nan 0.000 0.480 16 V N 1.102 121.077 119.914 0.101 0.000 4.438 16 V HA -0.228 3.892 4.120 0.000 0.000 0.425 16 V C -0.171 176.009 176.094 0.144 0.000 0.682 16 V CA 0.624 63.002 62.300 0.129 0.000 1.725 16 V CB -1.718 30.217 31.823 0.186 0.000 2.088 16 V HN 0.430 nan 8.190 nan 0.000 0.484 17 K N 4.864 125.315 120.400 0.085 0.000 2.419 17 K HA 0.570 4.890 4.320 0.000 0.000 0.244 17 K C -0.153 176.479 176.600 0.054 0.000 1.045 17 K CA -0.646 55.679 56.287 0.062 0.000 1.004 17 K CB 1.087 33.610 32.500 0.037 0.000 1.376 17 K HN 0.714 nan 8.250 nan 0.000 0.460 18 I N 3.648 124.258 120.570 0.066 0.000 2.308 18 I HA 0.153 4.323 4.170 0.000 0.000 0.293 18 I C -0.792 175.340 176.117 0.026 0.000 1.078 18 I CA -0.321 61.005 61.300 0.043 0.000 1.292 18 I CB 0.178 38.204 38.000 0.044 0.000 1.423 18 I HN 0.507 nan 8.210 nan 0.000 0.493 19 N N 6.278 124.989 118.700 0.019 0.000 2.699 19 N HA 0.386 5.126 4.740 0.000 0.000 0.232 19 N C 0.511 176.026 175.510 0.008 0.000 1.027 19 N CA 0.694 53.751 53.050 0.012 0.000 0.920 19 N CB 0.900 39.393 38.487 0.011 0.000 1.148 19 N HN 0.966 nan 8.380 nan 0.000 0.509 20 G N 3.332 112.135 108.800 0.005 0.000 3.729 20 G HA2 -0.376 3.584 3.960 0.000 0.000 0.327 20 G HA3 -0.376 3.584 3.960 0.000 0.000 0.327 20 G C 0.442 175.342 174.900 -0.000 0.000 1.293 20 G CA 0.789 45.891 45.100 0.002 0.000 1.011 20 G HN 0.586 nan 8.290 nan 0.000 0.673 21 Q N -0.095 119.705 119.800 0.000 0.000 2.135 21 Q HA 0.572 4.912 4.340 0.000 0.000 0.231 21 Q C -0.388 175.616 176.000 0.006 0.000 0.817 21 Q CA 0.262 56.064 55.803 -0.002 0.000 1.073 21 Q CB 1.157 29.888 28.738 -0.012 0.000 1.176 21 Q HN 0.643 nan 8.270 nan 0.000 0.478 22 V N 1.810 121.730 119.914 0.011 0.000 2.320 22 V HA 0.373 4.493 4.120 0.000 0.000 0.268 22 V C -0.441 175.667 176.094 0.024 0.000 1.021 22 V CA -0.800 61.510 62.300 0.016 0.000 0.813 22 V CB 0.505 32.336 31.823 0.013 0.000 1.054 22 V HN 0.188 nan 8.190 nan 0.000 0.444 23 I N 2.767 123.357 120.570 0.033 0.000 2.588 23 I HA 0.295 4.465 4.170 0.000 0.000 0.283 23 I C 0.833 176.974 176.117 0.040 0.000 1.119 23 I CA 1.146 62.470 61.300 0.040 0.000 1.419 23 I CB 0.736 38.768 38.000 0.054 0.000 1.394 23 I HN 0.413 nan 8.210 nan 0.000 0.562 24 T N 7.321 121.899 114.554 0.040 0.000 2.840 24 T HA 0.650 5.000 4.350 0.000 0.000 0.287 24 T C -0.303 174.423 174.700 0.042 0.000 0.991 24 T CA -0.332 61.791 62.100 0.038 0.000 0.964 24 T CB 0.674 69.561 68.868 0.032 0.000 0.954 24 T HN 0.270 nan 8.240 nan 0.000 0.438 25 I N 4.683 125.278 120.570 0.041 0.000 2.468 25 I HA 0.404 4.574 4.170 0.000 0.000 0.284 25 I C -0.289 175.850 176.117 0.036 0.000 1.038 25 I CA -0.940 60.385 61.300 0.042 0.000 1.083 25 I CB 1.615 39.641 38.000 0.044 0.000 1.223 25 I HN 0.499 nan 8.210 nan 0.000 0.443 26 K N 4.780 125.200 120.400 0.033 0.000 2.378 26 K HA 0.908 5.228 4.320 0.000 0.000 0.252 26 K C -0.551 176.063 176.600 0.022 0.000 0.931 26 K CA -0.728 55.575 56.287 0.027 0.000 0.794 26 K CB 2.974 35.489 32.500 0.024 0.000 1.181 26 K HN 0.596 nan 8.250 nan 0.000 0.425 27 G N 0.996 109.806 108.800 0.017 0.000 2.975 27 G HA2 0.191 4.151 3.960 0.000 0.000 0.291 27 G HA3 0.191 4.151 3.960 0.000 0.000 0.291 27 G C -0.051 174.853 174.900 0.007 0.000 1.334 27 G CA -0.793 44.313 45.100 0.011 0.000 0.843 27 G HN 0.696 nan 8.290 nan 0.000 0.548 28 K N -0.203 120.197 120.400 0.002 0.000 1.989 28 K HA -0.315 4.005 4.320 0.000 0.000 0.230 28 K C 1.480 178.081 176.600 0.002 0.000 0.983 28 K CA 2.753 59.040 56.287 -0.001 0.000 1.003 28 K CB -0.634 31.861 32.500 -0.007 0.000 0.756 28 K HN 0.705 nan 8.250 nan 0.000 0.465 29 N N -2.264 116.436 118.700 -0.000 0.000 2.849 29 N HA 0.287 5.027 4.740 0.000 0.000 0.307 29 N C -0.464 175.053 175.510 0.011 0.000 1.370 29 N CA -0.009 53.044 53.050 0.006 0.000 0.790 29 N CB 0.401 38.891 38.487 0.005 0.000 1.117 29 N HN 0.435 nan 8.380 nan 0.000 0.495 30 G N -0.091 108.720 108.800 0.018 0.000 3.341 30 G HA2 -0.228 3.732 3.960 0.000 0.000 0.374 30 G HA3 -0.228 3.732 3.960 0.000 0.000 0.374 30 G C -0.476 174.441 174.900 0.028 0.000 0.885 30 G CA 0.177 45.294 45.100 0.028 0.000 0.740 30 G HN 0.893 nan 8.290 nan 0.000 0.390 31 E N 2.924 123.143 120.200 0.030 0.000 1.954 31 E HA 0.311 4.661 4.350 0.000 0.000 0.272 31 E C 1.743 178.360 176.600 0.029 0.000 1.170 31 E CA 0.302 56.718 56.400 0.027 0.000 1.101 31 E CB -0.589 29.127 29.700 0.026 0.000 1.076 31 E HN 0.998 nan 8.360 nan 0.000 0.449 32 L N 1.573 122.812 121.223 0.027 0.000 5.747 32 L HA -0.426 3.914 4.340 0.000 0.000 0.053 32 L C 0.565 177.456 176.870 0.036 0.000 2.145 32 L CA 2.138 56.996 54.840 0.030 0.000 1.809 32 L CB -2.406 39.669 42.059 0.026 0.000 2.595 32 L HN 0.861 nan 8.230 nan 0.000 0.922 33 T N -3.500 111.075 114.554 0.035 0.000 3.067 33 T HA 0.448 4.798 4.350 0.000 0.000 0.411 33 T C -1.342 173.380 174.700 0.036 0.000 1.567 33 T CA -0.715 61.408 62.100 0.038 0.000 0.980 33 T CB 0.049 68.946 68.868 0.049 0.000 1.699 33 T HN 1.240 nan 8.240 nan 0.000 0.461 34 R N 0.831 121.350 120.500 0.031 0.000 2.548 34 R HA 0.848 5.188 4.340 0.000 0.000 0.280 34 R C -0.812 175.503 176.300 0.025 0.000 1.061 34 R CA -0.800 55.317 56.100 0.029 0.000 0.915 34 R CB 1.227 31.541 30.300 0.024 0.000 1.210 34 R HN 1.007 nan 8.270 nan 0.000 0.442 35 T N 0.071 114.641 114.554 0.026 0.000 2.693 35 T HA 0.666 5.016 4.350 0.000 0.000 0.278 35 T C -0.482 174.228 174.700 0.017 0.000 0.994 35 T CA -0.964 61.148 62.100 0.020 0.000 1.033 35 T CB 1.261 70.142 68.868 0.022 0.000 1.342 35 T HN 0.255 nan 8.240 nan 0.000 0.538 36 L N 1.073 122.302 121.223 0.010 0.000 2.371 36 L HA 0.651 4.991 4.340 0.000 0.000 0.262 36 L C -0.822 176.047 176.870 -0.002 0.000 1.006 36 L CA -0.655 54.187 54.840 0.004 0.000 0.818 36 L CB 2.211 44.268 42.059 -0.004 0.000 1.354 36 L HN 0.770 nan 8.230 nan 0.000 0.415 37 N N 0.001 118.696 118.700 -0.008 0.000 3.184 37 N HA 0.645 5.385 4.740 0.000 0.000 0.353 37 N C -0.224 175.251 175.510 -0.059 0.000 1.441 37 N CA -0.490 52.547 53.050 -0.022 0.000 0.723 37 N CB 1.413 39.903 38.487 0.006 0.000 1.547 37 N HN 0.619 nan 8.380 nan 0.000 0.624 38 D N -1.947 118.391 120.400 -0.103 0.000 2.430 38 D HA 0.104 4.744 4.640 0.000 0.000 0.101 38 D C -0.139 175.955 176.300 -0.344 0.000 1.480 38 D CA -0.105 53.787 54.000 -0.179 0.000 1.375 38 D CB -0.180 40.522 40.800 -0.163 0.000 2.356 38 D HN 0.384 nan 8.370 nan 0.000 0.215 39 A N 1.200 123.765 122.820 -0.426 0.000 2.684 39 A HA 0.534 4.854 4.320 0.000 0.000 0.288 39 A C 0.177 177.580 177.584 -0.302 0.000 1.337 39 A CA -0.135 51.484 52.037 -0.696 0.000 0.946 39 A CB -0.139 18.441 19.000 -0.701 0.000 1.093 39 A HN 0.321 nan 8.150 nan 0.000 0.543 40 V N 0.211 120.011 119.914 -0.191 0.000 2.531 40 V HA 0.583 4.703 4.120 0.000 0.000 0.301 40 V C -0.711 175.349 176.094 -0.057 0.000 1.034 40 V CA -0.650 61.594 62.300 -0.093 0.000 0.865 40 V CB 1.672 33.482 31.823 -0.022 0.000 0.995 40 V HN 0.581 nan 8.190 nan 0.000 0.424 41 E N 5.518 125.684 120.200 -0.058 0.000 2.174 41 E HA 0.620 4.970 4.350 0.000 0.000 0.282 41 E C -1.188 175.374 176.600 -0.063 0.000 0.992 41 E CA -0.681 55.689 56.400 -0.051 0.000 0.803 41 E CB 2.065 31.733 29.700 -0.054 0.000 1.090 41 E HN 0.730 nan 8.360 nan 0.000 0.396 42 V N 3.522 123.384 119.914 -0.088 0.000 2.581 42 V HA 0.502 4.622 4.120 0.000 0.000 0.303 42 V C -1.304 174.677 176.094 -0.187 0.000 1.041 42 V CA -0.653 61.515 62.300 -0.221 0.000 0.907 42 V CB 1.501 33.173 31.823 -0.252 0.000 0.994 42 V HN 0.783 nan 8.190 nan 0.000 0.442 43 K N 5.269 125.526 120.400 -0.238 0.000 2.426 43 K HA 0.445 4.765 4.320 0.000 0.000 0.254 43 K C -0.088 176.442 176.600 -0.118 0.000 0.936 43 K CA -0.770 55.441 56.287 -0.126 0.000 0.801 43 K CB 1.758 34.207 32.500 -0.086 0.000 1.139 43 K HN 0.826 nan 8.250 nan 0.000 0.424 44 H N 2.345 121.348 119.070 -0.112 0.000 3.144 44 H HA 0.223 4.779 4.556 0.000 0.000 0.319 44 H C 0.046 175.333 175.328 -0.068 0.000 1.080 44 H CA 1.631 57.625 56.048 -0.090 0.000 1.433 44 H CB 0.164 29.889 29.762 -0.061 0.000 1.687 44 H HN 0.804 nan 8.280 nan 0.000 0.879 45 A N 1.060 124.057 122.820 0.295 0.000 2.447 45 A HA -0.170 4.150 4.320 0.000 0.000 0.686 45 A C 0.321 178.004 177.584 0.165 0.000 0.169 45 A CA 1.181 53.301 52.037 0.139 0.000 0.110 45 A CB -1.346 17.687 19.000 0.055 0.000 3.968 45 A HN 1.065 nan 8.150 nan 0.000 0.548 46 D N -0.523 119.932 120.400 0.092 0.000 4.136 46 D HA -0.179 4.461 4.640 0.000 0.000 0.291 46 D C 0.202 176.570 176.300 0.114 0.000 2.238 46 D CA 1.316 55.360 54.000 0.073 0.000 1.141 46 D CB -0.490 40.338 40.800 0.048 0.000 1.027 46 D HN 0.971 nan 8.370 nan 0.000 1.223 47 N N -0.042 118.703 118.700 0.075 0.000 2.378 47 N HA 0.151 4.891 4.740 0.000 0.000 0.243 47 N C -0.152 175.383 175.510 0.041 0.000 1.137 47 N CA 0.596 53.693 53.050 0.078 0.000 0.862 47 N CB 0.343 38.858 38.487 0.048 0.000 1.116 47 N HN 0.506 nan 8.380 nan 0.000 0.499 48 T N -3.105 111.458 114.554 0.015 0.000 2.804 48 T HA 0.698 5.048 4.350 0.000 0.000 0.290 48 T C -0.601 173.999 174.700 -0.165 0.000 1.099 48 T CA -0.797 61.276 62.100 -0.045 0.000 1.011 48 T CB 1.683 70.545 68.868 -0.009 0.000 1.291 48 T HN -0.116 nan 8.240 nan 0.000 0.523 49 L N 1.079 122.208 121.223 -0.157 0.000 2.388 49 L HA 0.780 5.120 4.340 0.000 0.000 0.264 49 L C -0.536 176.181 176.870 -0.256 0.000 0.998 49 L CA -0.957 53.706 54.840 -0.295 0.000 0.817 49 L CB 2.665 44.522 42.059 -0.336 0.000 1.338 49 L HN 1.157 nan 8.230 nan 0.000 0.414 50 T N -1.243 113.054 114.554 -0.428 0.000 2.921 50 T HA 0.670 5.020 4.350 0.000 0.000 0.297 50 T C -0.865 173.556 174.700 -0.465 0.000 1.013 50 T CA -0.580 61.361 62.100 -0.265 0.000 0.990 50 T CB 1.206 70.032 68.868 -0.070 0.000 1.023 50 T HN 0.153 nan 8.240 nan 0.000 0.447 51 F N 0.914 120.876 119.950 0.019 0.000 2.507 51 F HA 0.889 5.416 4.527 0.000 0.000 0.327 51 F C 0.976 176.769 175.800 -0.012 0.000 1.068 51 F CA -0.512 57.487 58.000 -0.002 0.000 0.965 51 F CB 2.537 41.546 39.000 0.016 0.000 1.192 51 F HN 1.137 nan 8.300 nan 0.000 0.476 52 G N 1.197 110.017 108.800 0.033 0.000 2.547 52 G HA2 0.527 4.487 3.960 0.000 0.000 0.291 52 G HA3 0.527 4.487 3.960 0.000 0.000 0.291 52 G C -3.192 171.437 174.900 -0.451 0.000 1.471 52 G CA -1.276 43.649 45.100 -0.291 0.000 0.798 52 G HN 0.272 nan 8.290 nan 0.000 0.504 53 P HA 0.133 nan 4.420 nan 0.000 0.282 53 P C -0.310 176.823 177.300 -0.278 0.000 1.294 53 P CA 0.178 62.889 63.100 -0.649 0.000 0.852 53 P CB 0.395 31.535 31.700 -0.934 0.000 1.287 54 R N -0.508 119.915 120.500 -0.128 0.000 3.207 54 R HA 0.204 4.545 4.340 0.000 0.000 0.238 54 R C -1.340 175.020 176.300 0.101 0.000 1.724 54 R CA -0.398 55.720 56.100 0.030 0.000 1.079 54 R CB -1.318 29.056 30.300 0.125 0.000 1.503 54 R HN 0.157 nan 8.270 nan 0.000 0.471 55 D N 1.196 121.592 120.400 -0.006 0.000 2.567 55 D HA 0.289 4.929 4.640 0.000 0.000 0.228 55 D C 1.425 177.653 176.300 -0.121 0.000 1.185 55 D CA 2.812 56.792 54.000 -0.034 0.000 0.874 55 D CB 0.541 41.322 40.800 -0.032 0.000 1.219 55 D HN 0.763 nan 8.370 nan 0.000 0.494 56 G N 0.430 109.132 108.800 -0.165 0.000 2.268 56 G HA2 -0.273 3.687 3.960 0.000 0.000 0.240 56 G HA3 -0.273 3.687 3.960 0.000 0.000 0.240 56 G C -0.022 174.610 174.900 -0.447 0.000 1.010 56 G CA 0.185 45.087 45.100 -0.330 0.000 0.618 56 G HN 0.477 nan 8.290 nan 0.000 0.516 57 Y N 0.150 120.433 120.300 -0.027 0.000 2.360 57 Y HA 0.633 5.183 4.550 0.000 0.000 0.337 57 Y C 1.272 177.162 175.900 -0.016 0.000 1.039 57 Y CA -0.268 57.817 58.100 -0.024 0.000 1.109 57 Y CB 2.008 40.445 38.460 -0.038 0.000 1.201 57 Y HN 0.172 nan 8.280 nan 0.000 0.458 58 A N 1.328 124.242 122.820 0.157 0.000 1.984 58 A HA -0.041 4.279 4.320 0.000 0.000 0.214 58 A C 1.171 178.822 177.584 0.112 0.000 1.173 58 A CA 1.191 53.292 52.037 0.106 0.000 0.673 58 A CB -0.324 18.724 19.000 0.080 0.000 0.830 58 A HN 0.891 nan 8.150 nan 0.000 0.453 59 D N 0.590 121.054 120.400 0.106 0.000 2.317 59 D HA 0.207 4.847 4.640 0.000 0.000 0.211 59 D C 1.330 177.673 176.300 0.072 0.000 0.966 59 D CA 0.599 54.646 54.000 0.079 0.000 0.876 59 D CB -0.439 40.388 40.800 0.045 0.000 0.927 59 D HN 0.429 nan 8.370 nan 0.000 0.519 60 G N -0.679 108.142 108.800 0.034 0.000 2.391 60 G HA2 -0.085 3.875 3.960 0.000 0.000 0.231 60 G HA3 -0.085 3.875 3.960 0.000 0.000 0.231 60 G C 0.066 174.970 174.900 0.007 0.000 1.107 60 G CA 0.420 45.466 45.100 -0.089 0.000 0.863 60 G HN 0.498 nan 8.290 nan 0.000 0.482 61 W N -0.322 121.000 121.300 0.036 0.000 0.912 61 W HA -0.353 4.307 4.660 0.000 0.000 0.229 61 W C 2.539 179.061 176.519 0.005 0.000 1.164 61 W CA 1.684 59.044 57.345 0.024 0.000 1.347 61 W CB -1.785 27.689 29.460 0.023 0.000 1.635 61 W HN 1.026 nan 8.180 nan 0.000 0.444 62 A N -0.206 122.793 122.820 0.297 0.000 1.893 62 A HA -0.398 3.922 4.320 0.000 0.000 0.222 62 A C 1.656 179.289 177.584 0.081 0.000 1.309 62 A CA 3.131 55.253 52.037 0.141 0.000 0.681 62 A CB -1.269 17.792 19.000 0.102 0.000 0.842 62 A HN 0.598 nan 8.150 nan 0.000 0.468 63 Q N -0.998 118.831 119.800 0.047 0.000 2.224 63 Q HA -0.034 4.306 4.340 0.000 0.000 0.203 63 Q C 2.414 178.411 176.000 -0.004 0.000 0.970 63 Q CA 1.423 57.224 55.803 -0.003 0.000 0.865 63 Q CB -0.810 27.901 28.738 -0.045 0.000 0.922 63 Q HN 0.730 nan 8.270 nan 0.000 0.445 64 A N 1.134 123.972 122.820 0.030 0.000 1.877 64 A HA -0.098 4.222 4.320 0.000 0.000 0.216 64 A C 2.351 179.941 177.584 0.009 0.000 1.186 64 A CA 1.835 53.905 52.037 0.056 0.000 0.620 64 A CB -1.262 17.805 19.000 0.113 0.000 0.822 64 A HN 0.425 nan 8.150 nan 0.000 0.443 65 G N -0.215 108.625 108.800 0.067 0.000 2.586 65 G HA2 -0.363 3.597 3.960 0.000 0.000 0.218 65 G HA3 -0.363 3.597 3.960 0.000 0.000 0.218 65 G C 1.853 176.693 174.900 -0.101 0.000 1.216 65 G CA 3.055 48.157 45.100 0.005 0.000 0.786 65 G HN 0.789 nan 8.290 nan 0.000 0.583 66 T N 0.048 114.557 114.554 -0.075 0.000 2.652 66 T HA 0.020 4.370 4.350 0.000 0.000 0.267 66 T C 2.592 177.196 174.700 -0.160 0.000 1.039 66 T CA 2.515 64.558 62.100 -0.094 0.000 1.153 66 T CB -0.805 68.029 68.868 -0.057 0.000 0.863 66 T HN 0.633 nan 8.240 nan 0.000 0.428 67 A N 3.040 125.758 122.820 -0.170 0.000 1.870 67 A HA -0.255 4.065 4.320 0.000 0.000 0.219 67 A C 2.475 179.705 177.584 -0.589 0.000 1.224 67 A CA 2.531 54.430 52.037 -0.230 0.000 0.650 67 A CB -1.044 17.900 19.000 -0.092 0.000 0.836 67 A HN 0.431 nan 8.150 nan 0.000 0.454 68 R N -0.241 119.628 120.500 -1.052 0.000 2.154 68 R HA -0.234 4.106 4.340 0.000 0.000 0.236 68 R C 2.413 178.393 176.300 -0.534 0.000 1.121 68 R CA 2.452 57.754 56.100 -1.330 0.000 0.915 68 R CB -1.501 28.386 30.300 -0.689 0.000 0.856 68 R HN 0.550 nan 8.270 nan 0.000 0.431 69 A N 1.015 123.658 122.820 -0.296 0.000 1.917 69 A HA -0.173 4.147 4.320 0.000 0.000 0.219 69 A C 2.623 180.145 177.584 -0.105 0.000 1.182 69 A CA 1.778 53.730 52.037 -0.142 0.000 0.633 69 A CB -0.628 18.314 19.000 -0.096 0.000 0.819 69 A HN 0.367 nan 8.150 nan 0.000 0.448 70 L N -0.911 120.234 121.223 -0.130 0.000 1.948 70 L HA -0.162 4.178 4.340 0.000 0.000 0.212 70 L C 2.405 179.263 176.870 -0.019 0.000 1.074 70 L CA 0.889 55.691 54.840 -0.062 0.000 0.753 70 L CB -0.647 41.376 42.059 -0.059 0.000 0.888 70 L HN 0.279 nan 8.230 nan 0.000 0.432 71 L N 0.249 121.457 121.223 -0.025 0.000 2.263 71 L HA -0.252 4.088 4.340 0.000 0.000 0.216 71 L C 2.177 179.099 176.870 0.087 0.000 1.111 71 L CA 1.663 56.558 54.840 0.091 0.000 0.773 71 L CB -1.669 40.574 42.059 0.307 0.000 0.906 71 L HN 0.530 nan 8.230 nan 0.000 0.439 72 N N -0.252 118.469 118.700 0.035 0.000 2.083 72 N HA -0.186 4.555 4.740 0.000 0.000 0.190 72 N C 1.984 177.536 175.510 0.070 0.000 1.047 72 N CA 1.611 54.689 53.050 0.047 0.000 0.845 72 N CB 0.159 38.657 38.487 0.019 0.000 1.025 72 N HN 0.313 nan 8.380 nan 0.000 0.428 73 S N 0.166 115.924 115.700 0.096 0.000 2.465 73 S HA -0.152 4.318 4.470 0.000 0.000 0.241 73 S C 1.939 176.678 174.600 0.232 0.000 1.000 73 S CA 0.865 59.194 58.200 0.216 0.000 0.964 73 S CB -0.343 62.987 63.200 0.217 0.000 0.763 73 S HN 0.362 nan 8.310 nan 0.000 0.512 74 M N 0.600 120.280 119.600 0.133 0.000 2.134 74 M HA 0.004 4.484 4.480 0.000 0.000 0.262 74 M C 2.313 178.658 176.300 0.075 0.000 1.076 74 M CA 1.243 56.613 55.300 0.116 0.000 1.143 74 M CB -0.520 32.130 32.600 0.083 0.000 1.346 74 M HN 0.235 nan 8.290 nan 0.000 0.421 75 V N 1.009 120.955 119.914 0.052 0.000 2.252 75 V HA -0.319 3.801 4.120 0.000 0.000 0.249 75 V C 2.225 178.309 176.094 -0.017 0.000 1.056 75 V CA 2.188 64.502 62.300 0.022 0.000 1.022 75 V CB -0.636 31.201 31.823 0.024 0.000 0.641 75 V HN 0.514 nan 8.190 nan 0.000 0.445 76 I N 0.125 120.673 120.570 -0.037 0.000 2.335 76 I HA -0.174 3.996 4.170 0.000 0.000 0.251 76 I C 2.206 178.173 176.117 -0.250 0.000 1.129 76 I CA 1.746 62.967 61.300 -0.132 0.000 1.402 76 I CB -0.565 37.351 38.000 -0.141 0.000 1.069 76 I HN 0.357 nan 8.210 nan 0.000 0.424 77 G N 0.689 109.379 108.800 -0.183 0.000 2.453 77 G HA2 -0.249 3.711 3.960 0.000 0.000 0.215 77 G HA3 -0.249 3.711 3.960 0.000 0.000 0.215 77 G C 1.488 176.337 174.900 -0.084 0.000 1.201 77 G CA 1.317 46.314 45.100 -0.173 0.000 0.784 77 G HN 0.428 nan 8.290 nan 0.000 0.545 78 V N -0.654 119.249 119.914 -0.018 0.000 3.330 78 V HA 0.025 4.145 4.120 0.000 0.000 0.273 78 V C 1.940 178.016 176.094 -0.030 0.000 1.179 78 V CA 1.984 64.279 62.300 -0.008 0.000 1.174 78 V CB -1.014 30.816 31.823 0.011 0.000 0.794 78 V HN 0.310 nan 8.190 nan 0.000 0.527 79 T N -1.047 113.468 114.554 -0.065 0.000 3.391 79 T HA 0.104 4.454 4.350 0.000 0.000 0.233 79 T C 1.635 176.283 174.700 -0.087 0.000 0.960 79 T CA 0.451 62.513 62.100 -0.063 0.000 1.342 79 T CB 0.005 68.837 68.868 -0.060 0.000 1.124 79 T HN 0.316 nan 8.240 nan 0.000 0.396 80 E N 1.033 121.149 120.200 -0.140 0.000 2.216 80 E HA 0.167 4.517 4.350 0.000 0.000 0.192 80 E C 1.017 177.515 176.600 -0.170 0.000 0.988 80 E CA 0.771 57.081 56.400 -0.151 0.000 0.834 80 E CB -0.184 29.404 29.700 -0.187 0.000 0.772 80 E HN 0.600 nan 8.360 nan 0.000 0.479 81 G N 0.171 108.830 108.800 -0.235 0.000 2.758 81 G HA2 -0.244 3.716 3.960 0.000 0.000 0.686 81 G HA3 -0.244 3.716 3.960 0.000 0.000 0.686 81 G C -0.716 174.032 174.900 -0.253 0.000 1.389 81 G CA -0.335 44.663 45.100 -0.171 0.000 0.845 81 G HN 0.106 nan 8.290 nan 0.000 0.572 82 F N 0.744 120.703 119.950 0.016 0.000 2.523 82 F HA 0.744 5.271 4.527 0.000 0.000 0.329 82 F C 1.568 177.381 175.800 0.021 0.000 1.061 82 F CA 0.164 58.174 58.000 0.017 0.000 0.967 82 F CB 1.908 40.918 39.000 0.017 0.000 1.218 82 F HN 0.953 nan 8.300 nan 0.000 0.480 83 T N -0.291 114.462 114.554 0.332 0.000 2.885 83 T HA 0.517 4.867 4.350 0.000 0.000 0.356 83 T C 0.020 174.802 174.700 0.137 0.000 1.137 83 T CA 0.123 62.331 62.100 0.180 0.000 1.014 83 T CB 1.044 70.006 68.868 0.156 0.000 1.410 83 T HN 0.776 nan 8.240 nan 0.000 0.532 84 K N -1.386 119.080 120.400 0.110 0.000 4.760 84 K HA 0.119 4.439 4.320 0.000 0.000 0.650 84 K C -1.389 175.275 176.600 0.106 0.000 0.771 84 K CA -0.698 55.650 56.287 0.101 0.000 0.904 84 K CB -0.650 31.899 32.500 0.081 0.000 1.919 84 K HN 0.721 nan 8.250 nan 0.000 0.909 85 K N 1.085 121.530 120.400 0.075 0.000 6.490 85 K HA -0.122 4.198 4.320 0.000 0.000 0.811 85 K C -1.469 175.157 176.600 0.043 0.000 2.112 85 K CA 0.639 56.961 56.287 0.058 0.000 1.664 85 K CB -0.997 31.543 32.500 0.066 0.000 2.161 85 K HN 0.360 nan 8.250 nan 0.000 0.289 86 L N 2.564 123.780 121.223 -0.011 0.000 2.354 86 L HA 0.542 4.882 4.340 0.000 0.000 0.264 86 L C -0.047 176.804 176.870 -0.032 0.000 1.008 86 L CA -0.407 54.391 54.840 -0.070 0.000 0.819 86 L CB 1.695 43.654 42.059 -0.168 0.000 1.339 86 L HN 0.527 nan 8.230 nan 0.000 0.420 87 Q N 1.573 121.356 119.800 -0.027 0.000 2.323 87 Q HA 0.778 5.118 4.340 0.000 0.000 0.271 87 Q C -1.518 174.487 176.000 0.008 0.000 1.048 87 Q CA -0.817 54.986 55.803 -0.000 0.000 0.792 87 Q CB 2.182 30.930 28.738 0.017 0.000 1.280 87 Q HN 0.516 nan 8.270 nan 0.000 0.441 88 L N 1.762 123.002 121.223 0.029 0.000 2.375 88 L HA 0.698 5.038 4.340 0.000 0.000 0.271 88 L C -0.454 176.485 176.870 0.115 0.000 1.107 88 L CA -1.194 53.692 54.840 0.076 0.000 0.806 88 L CB 1.194 43.304 42.059 0.085 0.000 1.146 88 L HN 0.461 nan 8.230 nan 0.000 0.447 89 V N 1.057 121.083 119.914 0.187 0.000 2.623 89 V HA 0.897 5.017 4.120 0.000 0.000 0.304 89 V C 0.121 176.225 176.094 0.017 0.000 1.054 89 V CA -0.262 62.094 62.300 0.094 0.000 0.882 89 V CB 1.550 33.408 31.823 0.060 0.000 1.002 89 V HN 1.065 nan 8.190 nan 0.000 0.424 90 G N 2.540 111.235 108.800 -0.175 0.000 2.428 90 G HA2 0.207 4.167 3.960 0.000 0.000 0.681 90 G HA3 0.207 4.167 3.960 0.000 0.000 0.681 90 G C -0.861 173.707 174.900 -0.554 0.000 1.340 90 G CA -0.289 44.537 45.100 -0.456 0.000 0.915 90 G HN 1.579 nan 8.290 nan 0.000 0.645 91 V N 1.491 121.137 119.914 -0.445 0.000 2.475 91 V HA 0.451 4.571 4.120 0.000 0.000 0.292 91 V C 1.499 177.424 176.094 -0.282 0.000 1.003 91 V CA 1.923 64.050 62.300 -0.287 0.000 1.120 91 V CB 0.392 32.094 31.823 -0.201 0.000 0.937 91 V HN 2.871 nan 8.190 nan 0.000 0.476 92 G N 5.289 114.010 108.800 -0.132 0.000 2.367 92 G HA2 -0.304 3.656 3.960 0.000 0.000 0.295 92 G HA3 -0.304 3.656 3.960 0.000 0.000 0.295 92 G C 0.041 175.011 174.900 0.117 0.000 1.019 92 G CA 0.977 46.062 45.100 -0.024 0.000 1.224 92 G HN 0.976 nan 8.290 nan 0.000 0.510 93 Y N 0.223 120.491 120.300 -0.054 0.000 2.472 93 Y HA 0.210 4.760 4.550 0.000 0.000 0.288 93 Y C 1.857 177.727 175.900 -0.050 0.000 1.154 93 Y CA -0.067 57.994 58.100 -0.065 0.000 1.238 93 Y CB 0.306 38.727 38.460 -0.065 0.000 1.287 93 Y HN 0.563 nan 8.280 nan 0.000 0.524 94 R N 1.678 122.255 120.500 0.128 0.000 1.558 94 R HA -0.211 4.129 4.340 0.000 0.000 0.353 94 R C -1.331 174.978 176.300 0.015 0.000 1.317 94 R CA 0.452 56.584 56.100 0.053 0.000 1.350 94 R CB -0.470 29.854 30.300 0.040 0.000 3.705 94 R HN 0.378 nan 8.270 nan 0.000 0.450 95 A N 3.300 126.124 122.820 0.008 0.000 2.373 95 A HA 0.905 5.225 4.320 0.000 0.000 0.291 95 A C 0.151 177.738 177.584 0.005 0.000 1.171 95 A CA 0.233 52.268 52.037 -0.005 0.000 0.922 95 A CB 1.673 20.670 19.000 -0.005 0.000 1.400 95 A HN 1.127 nan 8.150 nan 0.000 0.474 96 A N -2.239 120.585 122.820 0.007 0.000 1.761 96 A HA 0.587 4.907 4.320 0.000 0.000 0.168 96 A C 0.069 177.663 177.584 0.016 0.000 1.884 96 A CA 0.829 52.873 52.037 0.011 0.000 1.217 96 A CB -0.309 18.696 19.000 0.008 0.000 0.934 96 A HN 1.955 nan 8.150 nan 0.000 0.682 97 V N 1.095 121.021 119.914 0.020 0.000 3.444 97 V HA -0.119 4.001 4.120 0.000 0.000 0.446 97 V C -0.753 175.353 176.094 0.020 0.000 0.680 97 V CA 1.000 63.316 62.300 0.026 0.000 1.936 97 V CB -1.658 30.181 31.823 0.027 0.000 2.391 97 V HN 0.635 nan 8.190 nan 0.000 0.491 98 K N 3.530 123.941 120.400 0.019 0.000 2.602 98 K HA 0.598 4.918 4.320 0.000 0.000 0.201 98 K C 0.900 177.508 176.600 0.012 0.000 1.070 98 K CA 0.216 56.511 56.287 0.014 0.000 1.026 98 K CB 1.345 33.852 32.500 0.011 0.000 1.534 98 K HN 1.216 nan 8.250 nan 0.000 0.560 99 G N 2.620 111.429 108.800 0.014 0.000 3.355 99 G HA2 -0.326 3.634 3.960 0.000 0.000 0.247 99 G HA3 -0.326 3.634 3.960 0.000 0.000 0.247 99 G C 0.070 174.979 174.900 0.015 0.000 1.818 99 G CA 0.140 45.247 45.100 0.012 0.000 1.309 99 G HN 0.596 nan 8.290 nan 0.000 0.546 100 N N 0.019 118.726 118.700 0.012 0.000 2.299 100 N HA 0.446 5.186 4.740 0.000 0.000 0.246 100 N C -0.255 175.262 175.510 0.012 0.000 1.254 100 N CA 0.741 53.799 53.050 0.013 0.000 0.879 100 N CB 1.279 39.770 38.487 0.005 0.000 1.214 100 N HN 1.302 nan 8.380 nan 0.000 0.510 101 V N -0.906 119.018 119.914 0.018 0.000 2.447 101 V HA 0.512 4.632 4.120 0.000 0.000 0.292 101 V C 0.017 176.138 176.094 0.044 0.000 1.021 101 V CA -1.086 61.228 62.300 0.023 0.000 0.850 101 V CB 1.079 32.906 31.823 0.006 0.000 1.005 101 V HN 0.079 nan 8.190 nan 0.000 0.426 102 I N 4.487 125.106 120.570 0.082 0.000 2.483 102 I HA 0.133 4.303 4.170 0.000 0.000 0.291 102 I C 0.764 176.915 176.117 0.057 0.000 1.112 102 I CA 0.312 61.658 61.300 0.076 0.000 1.350 102 I CB 0.127 38.191 38.000 0.107 0.000 1.419 102 I HN 0.754 nan 8.210 nan 0.000 0.523 103 N N 8.323 127.038 118.700 0.025 0.000 2.420 103 N HA 0.248 4.988 4.740 0.000 0.000 0.262 103 N C -1.085 174.412 175.510 -0.022 0.000 1.144 103 N CA -0.124 52.927 53.050 0.001 0.000 0.952 103 N CB 0.768 39.257 38.487 0.003 0.000 1.081 103 N HN 0.476 nan 8.380 nan 0.000 0.480 104 L N 1.685 122.869 121.223 -0.065 0.000 2.334 104 L HA 0.313 4.653 4.340 0.000 0.000 0.276 104 L C 0.438 177.235 176.870 -0.121 0.000 1.014 104 L CA -0.654 54.124 54.840 -0.103 0.000 0.815 104 L CB 1.888 43.852 42.059 -0.159 0.000 1.268 104 L HN 0.377 nan 8.230 nan 0.000 0.428 105 S N 2.854 118.484 115.700 -0.116 0.000 2.601 105 S HA 0.556 5.026 4.470 0.000 0.000 0.312 105 S C -0.111 174.349 174.600 -0.235 0.000 1.107 105 S CA -0.431 57.702 58.200 -0.112 0.000 1.129 105 S CB 0.167 63.349 63.200 -0.029 0.000 0.982 105 S HN 0.529 nan 8.310 nan 0.000 0.469 106 L N 3.891 124.887 121.223 -0.378 0.000 3.154 106 L HA 0.398 4.738 4.340 0.000 0.000 0.266 106 L C 1.299 177.695 176.870 -0.791 0.000 1.300 106 L CA -0.312 54.014 54.840 -0.857 0.000 1.028 106 L CB 0.399 42.048 42.059 -0.684 0.000 1.412 106 L HN 0.864 nan 8.230 nan 0.000 0.564 107 G N -0.306 108.329 108.800 -0.276 0.000 2.198 107 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 107 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 107 G C 0.019 174.689 174.900 -0.383 0.000 1.025 107 G CA 0.120 45.120 45.100 -0.166 0.000 0.769 107 G HN 0.303 nan 8.290 nan 0.000 0.507 108 F N -0.406 119.471 119.950 -0.122 0.000 2.461 108 F HA 0.550 5.077 4.527 0.000 0.000 0.332 108 F C 1.623 177.340 175.800 -0.139 0.000 1.073 108 F CA -0.553 57.342 58.000 -0.176 0.000 1.017 108 F CB 1.262 40.029 39.000 -0.388 0.000 1.301 108 F HN -0.063 nan 8.300 nan 0.000 0.492 109 S N -0.215 115.605 115.700 0.199 0.000 3.009 109 S HA 0.077 4.547 4.470 0.000 0.000 0.243 109 S C -1.164 173.632 174.600 0.326 0.000 1.012 109 S CA 0.177 58.514 58.200 0.229 0.000 1.113 109 S CB -1.653 61.702 63.200 0.259 0.000 0.827 109 S HN 0.718 nan 8.310 nan 0.000 0.495 110 H N -3.675 115.450 119.070 0.092 0.000 2.871 110 H HA 0.315 4.871 4.556 0.000 0.000 0.251 110 H C -3.692 171.662 175.328 0.043 0.000 1.311 110 H CA -1.558 54.517 56.048 0.045 0.000 1.525 110 H CB -0.702 29.069 29.762 0.015 0.000 1.844 110 H HN -0.107 nan 8.280 nan 0.000 0.474 111 P HA 0.092 nan 4.420 nan 0.000 0.272 111 P C 1.010 178.314 177.300 0.006 0.000 1.240 111 P CA 0.032 63.124 63.100 -0.015 0.000 0.791 111 P CB 1.014 32.723 31.700 0.014 0.000 0.978 112 V N -3.105 116.749 119.914 -0.100 0.000 2.581 112 V HA 0.170 4.290 4.120 0.000 0.000 0.240 112 V C -0.242 175.816 176.094 -0.060 0.000 1.054 112 V CA 0.445 62.659 62.300 -0.143 0.000 1.076 112 V CB -1.198 30.318 31.823 -0.512 0.000 0.748 112 V HN 0.459 nan 8.190 nan 0.000 0.474 113 D N 1.381 121.751 120.400 -0.050 0.000 4.844 113 D HA -0.168 4.472 4.640 0.000 0.000 0.239 113 D C -0.401 175.945 176.300 0.076 0.000 1.115 113 D CA 1.023 55.032 54.000 0.014 0.000 1.241 113 D CB -0.959 39.849 40.800 0.014 0.000 0.748 113 D HN 0.860 nan 8.370 nan 0.000 0.368 114 H N 2.130 121.213 119.070 0.022 0.000 2.616 114 H HA 0.400 4.956 4.556 0.000 0.000 0.353 114 H C -0.194 175.170 175.328 0.060 0.000 1.170 114 H CA -0.464 55.638 56.048 0.091 0.000 1.212 114 H CB 1.582 31.465 29.762 0.201 0.000 1.653 114 H HN 0.267 nan 8.280 nan 0.000 0.537 115 Q N 4.451 123.944 119.800 -0.512 0.000 2.674 115 Q HA 0.161 4.501 4.340 0.000 0.000 0.249 115 Q C -1.049 174.817 176.000 -0.224 0.000 1.011 115 Q CA -1.101 54.552 55.803 -0.250 0.000 0.734 115 Q CB 0.432 29.056 28.738 -0.189 0.000 1.201 115 Q HN 0.321 nan 8.270 nan 0.000 0.498 116 L N 3.995 125.189 121.223 -0.048 0.000 2.742 116 L HA -0.043 4.297 4.340 0.000 0.000 0.297 116 L C -1.410 175.453 176.870 -0.012 0.000 1.238 116 L CA 0.601 55.455 54.840 0.024 0.000 0.895 116 L CB -0.718 41.372 42.059 0.052 0.000 1.166 116 L HN 0.462 nan 8.230 nan 0.000 0.494 117 P HA 0.099 nan 4.420 nan 0.000 0.327 117 P C 0.339 177.646 177.300 0.011 0.000 1.342 117 P CA 0.162 63.264 63.100 0.002 0.000 0.761 117 P CB 0.336 32.046 31.700 0.018 0.000 1.675 118 A N -0.016 122.812 122.820 0.013 0.000 2.213 118 A HA 0.043 4.363 4.320 0.000 0.000 0.192 118 A C 2.361 179.959 177.584 0.024 0.000 1.296 118 A CA 1.755 53.801 52.037 0.015 0.000 0.703 118 A CB -2.082 16.926 19.000 0.014 0.000 0.941 118 A HN 0.555 nan 8.150 nan 0.000 0.517 119 G N -1.215 107.602 108.800 0.029 0.000 2.591 119 G HA2 -0.044 3.916 3.960 0.000 0.000 0.218 119 G HA3 -0.044 3.916 3.960 0.000 0.000 0.218 119 G C 0.645 175.571 174.900 0.044 0.000 1.113 119 G CA 0.759 45.881 45.100 0.037 0.000 0.740 119 G HN 0.422 nan 8.290 nan 0.000 0.569 120 I N 1.534 122.130 120.570 0.043 0.000 2.396 120 I HA 0.465 4.635 4.170 0.000 0.000 0.292 120 I C -0.086 176.060 176.117 0.048 0.000 0.999 120 I CA -0.086 61.245 61.300 0.051 0.000 1.310 120 I CB 1.559 39.592 38.000 0.054 0.000 1.404 120 I HN 0.074 nan 8.210 nan 0.000 0.496 121 T N 4.437 119.021 114.554 0.051 0.000 2.909 121 T HA 0.869 5.219 4.350 0.000 0.000 0.299 121 T C -0.908 173.821 174.700 0.048 0.000 1.073 121 T CA -0.557 61.570 62.100 0.045 0.000 0.999 121 T CB 1.904 70.795 68.868 0.038 0.000 1.098 121 T HN 0.813 nan 8.240 nan 0.000 0.477 122 A N 1.786 124.633 122.820 0.045 0.000 2.532 122 A HA 0.979 5.299 4.320 0.000 0.000 0.290 122 A C -1.045 176.561 177.584 0.036 0.000 1.143 122 A CA -0.661 51.402 52.037 0.044 0.000 0.728 122 A CB 1.986 21.015 19.000 0.050 0.000 1.317 122 A HN 0.838 nan 8.150 nan 0.000 0.414 123 E N -0.981 119.239 120.200 0.033 0.000 2.407 123 E HA 0.469 4.819 4.350 0.000 0.000 0.279 123 E C -1.998 174.617 176.600 0.025 0.000 1.012 123 E CA -0.384 56.032 56.400 0.027 0.000 0.800 123 E CB 1.874 31.588 29.700 0.025 0.000 1.276 123 E HN 0.680 nan 8.360 nan 0.000 0.452 124 C N 4.406 123.719 119.300 0.021 0.000 2.291 124 C HA 0.378 4.838 4.460 0.000 0.000 0.322 124 C C -0.964 174.036 174.990 0.017 0.000 1.205 124 C CA -1.105 57.925 59.018 0.019 0.000 1.495 124 C CB 0.845 28.596 27.740 0.017 0.000 2.127 124 C HN 0.519 nan 8.230 nan 0.000 0.452 125 P HA -0.077 nan 4.420 nan 0.000 0.217 125 P C 0.567 177.876 177.300 0.015 0.000 1.150 125 P CA 1.554 64.664 63.100 0.016 0.000 0.832 125 P CB 0.204 31.915 31.700 0.017 0.000 0.787 126 T N -0.715 113.848 114.554 0.015 0.000 2.864 126 T HA 0.222 4.572 4.350 0.000 0.000 0.276 126 T C 1.327 176.036 174.700 0.015 0.000 1.006 126 T CA -0.624 61.485 62.100 0.014 0.000 0.970 126 T CB 0.660 69.537 68.868 0.015 0.000 1.420 126 T HN -0.068 nan 8.240 nan 0.000 0.601 127 Q N 0.815 120.624 119.800 0.015 0.000 2.269 127 Q HA -0.001 4.339 4.340 0.000 0.000 0.201 127 Q C 1.912 177.925 176.000 0.020 0.000 0.946 127 Q CA 1.241 57.054 55.803 0.017 0.000 0.877 127 Q CB -0.293 28.455 28.738 0.017 0.000 0.963 127 Q HN 0.866 nan 8.270 nan 0.000 0.472 128 T N -2.455 112.112 114.554 0.022 0.000 3.186 128 T HA 0.318 4.668 4.350 0.000 0.000 0.257 128 T C 0.203 174.916 174.700 0.021 0.000 1.029 128 T CA -0.208 61.909 62.100 0.027 0.000 0.916 128 T CB 0.346 69.234 68.868 0.032 0.000 1.041 128 T HN -0.029 nan 8.240 nan 0.000 0.562 129 E N 0.928 121.138 120.200 0.017 0.000 2.256 129 E HA 0.579 4.929 4.350 0.000 0.000 0.268 129 E C -1.058 175.550 176.600 0.012 0.000 0.877 129 E CA -0.765 55.643 56.400 0.014 0.000 0.757 129 E CB 2.186 31.896 29.700 0.018 0.000 1.183 129 E HN 0.371 nan 8.360 nan 0.000 0.418 130 I N 2.834 123.408 120.570 0.007 0.000 2.474 130 I HA 0.451 4.621 4.170 0.000 0.000 0.294 130 I C -0.447 175.680 176.117 0.017 0.000 1.005 130 I CA -1.204 60.102 61.300 0.010 0.000 1.113 130 I CB 1.827 39.828 38.000 0.001 0.000 1.289 130 I HN 0.232 nan 8.210 nan 0.000 0.436 131 V N 5.992 125.922 119.914 0.027 0.000 2.686 131 V HA 0.694 4.814 4.120 0.000 0.000 0.306 131 V C -1.169 174.951 176.094 0.042 0.000 1.065 131 V CA -0.650 61.672 62.300 0.036 0.000 0.894 131 V CB 1.894 33.739 31.823 0.038 0.000 1.004 131 V HN 0.650 nan 8.190 nan 0.000 0.424 132 L N 2.264 123.517 121.223 0.051 0.000 2.415 132 L HA 0.701 5.041 4.340 0.000 0.000 0.268 132 L C -0.219 176.694 176.870 0.071 0.000 0.984 132 L CA -0.816 54.057 54.840 0.056 0.000 0.853 132 L CB 1.486 43.578 42.059 0.055 0.000 1.215 132 L HN 0.556 nan 8.230 nan 0.000 0.419 133 K N 2.132 122.574 120.400 0.071 0.000 2.098 133 K HA 0.884 5.204 4.320 0.000 0.000 0.261 133 K C 0.140 176.796 176.600 0.094 0.000 0.987 133 K CA -0.449 55.892 56.287 0.089 0.000 0.916 133 K CB 2.160 34.702 32.500 0.069 0.000 1.039 133 K HN 0.890 nan 8.250 nan 0.000 0.455 134 G N -0.722 108.157 108.800 0.132 0.000 2.488 134 G HA2 0.459 4.419 3.960 0.000 0.000 0.301 134 G HA3 0.459 4.419 3.960 0.000 0.000 0.301 134 G C -0.662 174.360 174.900 0.203 0.000 1.339 134 G CA -0.068 45.111 45.100 0.131 0.000 0.803 134 G HN 0.496 nan 8.290 nan 0.000 0.482 135 A N -1.203 121.729 122.820 0.187 0.000 1.999 135 A HA 0.395 4.715 4.320 0.000 0.000 0.200 135 A C 0.855 178.632 177.584 0.321 0.000 1.363 135 A CA 1.067 53.245 52.037 0.235 0.000 0.844 135 A CB 0.057 19.129 19.000 0.121 0.000 0.954 135 A HN 0.510 nan 8.150 nan 0.000 0.481 136 D N 0.984 121.482 120.400 0.164 0.000 2.455 136 D HA 0.046 4.686 4.640 0.000 0.000 0.234 136 D C 0.959 177.236 176.300 -0.039 0.000 1.224 136 D CA 0.041 54.090 54.000 0.082 0.000 0.999 136 D CB 0.400 41.224 40.800 0.041 0.000 1.072 136 D HN 0.382 nan 8.370 nan 0.000 0.514 137 K N 2.322 122.608 120.400 -0.190 0.000 2.228 137 K HA -0.227 4.093 4.320 0.000 0.000 0.205 137 K C 1.568 177.963 176.600 -0.342 0.000 1.045 137 K CA 1.075 56.940 56.287 -0.702 0.000 0.931 137 K CB 0.184 31.989 32.500 -1.158 0.000 0.727 137 K HN 0.390 nan 8.250 nan 0.000 0.458 138 Q N 0.352 120.048 119.800 -0.173 0.000 2.436 138 Q HA -0.075 4.266 4.340 0.000 0.000 0.209 138 Q C 1.440 177.394 176.000 -0.077 0.000 0.965 138 Q CA 0.854 56.591 55.803 -0.109 0.000 0.910 138 Q CB 0.459 29.159 28.738 -0.063 0.000 0.980 138 Q HN 0.252 nan 8.270 nan 0.000 0.491 139 V N 0.118 119.992 119.914 -0.067 0.000 3.048 139 V HA -0.119 4.001 4.120 0.000 0.000 0.241 139 V C 1.946 178.028 176.094 -0.019 0.000 1.129 139 V CA 0.738 63.022 62.300 -0.027 0.000 1.128 139 V CB 0.021 31.844 31.823 -0.001 0.000 0.849 139 V HN 0.321 nan 8.190 nan 0.000 0.475 140 I N 0.692 121.240 120.570 -0.037 0.000 2.361 140 I HA 0.003 4.173 4.170 0.000 0.000 0.251 140 I C 2.339 178.447 176.117 -0.015 0.000 1.133 140 I CA 2.079 63.372 61.300 -0.012 0.000 1.413 140 I CB -1.569 36.423 38.000 -0.014 0.000 1.073 140 I HN 0.127 nan 8.210 nan 0.000 0.424 141 G N 0.154 108.918 108.800 -0.060 0.000 2.433 141 G HA2 -0.316 3.644 3.960 0.000 0.000 0.216 141 G HA3 -0.316 3.644 3.960 0.000 0.000 0.216 141 G C 1.626 176.523 174.900 -0.006 0.000 1.186 141 G CA 1.142 46.217 45.100 -0.041 0.000 0.779 141 G HN 0.451 nan 8.290 nan 0.000 0.543 142 Q N 0.084 119.873 119.800 -0.018 0.000 2.030 142 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 142 Q C 2.723 178.719 176.000 -0.006 0.000 0.986 142 Q CA 1.881 57.678 55.803 -0.010 0.000 0.843 142 Q CB -0.669 28.064 28.738 -0.007 0.000 0.904 142 Q HN 0.255 nan 8.270 nan 0.000 0.420 143 V N 0.804 120.724 119.914 0.009 0.000 2.332 143 V HA -0.315 3.805 4.120 0.000 0.000 0.248 143 V C 2.271 178.340 176.094 -0.041 0.000 1.055 143 V CA 1.753 64.062 62.300 0.014 0.000 1.038 143 V CB -1.413 30.444 31.823 0.058 0.000 0.651 143 V HN 0.544 nan 8.190 nan 0.000 0.450 144 A N 0.287 123.103 122.820 -0.007 0.000 1.869 144 A HA -0.282 4.038 4.320 0.000 0.000 0.218 144 A C 2.487 180.023 177.584 -0.081 0.000 1.203 144 A CA 2.874 54.899 52.037 -0.020 0.000 0.638 144 A CB -1.181 17.900 19.000 0.134 0.000 0.831 144 A HN 0.631 nan 8.150 nan 0.000 0.450 145 A N -0.091 122.728 122.820 -0.002 0.000 1.873 145 A HA -0.285 4.035 4.320 0.000 0.000 0.218 145 A C 1.772 179.268 177.584 -0.148 0.000 1.193 145 A CA 2.266 54.292 52.037 -0.019 0.000 0.629 145 A CB -0.980 18.024 19.000 0.005 0.000 0.826 145 A HN 0.547 nan 8.150 nan 0.000 0.447 146 D N 0.202 120.488 120.400 -0.191 0.000 2.156 146 D HA -0.213 4.427 4.640 0.000 0.000 0.190 146 D C 1.950 177.926 176.300 -0.539 0.000 0.998 146 D CA 1.615 55.401 54.000 -0.357 0.000 0.842 146 D CB -0.851 39.739 40.800 -0.350 0.000 0.974 146 D HN 0.436 nan 8.370 nan 0.000 0.447 147 L N 0.140 121.085 121.223 -0.464 0.000 2.085 147 L HA -0.270 4.071 4.340 0.000 0.000 0.218 147 L C 2.682 179.422 176.870 -0.217 0.000 1.080 147 L CA 1.518 56.184 54.840 -0.289 0.000 0.776 147 L CB -0.476 41.486 42.059 -0.162 0.000 0.891 147 L HN 0.065 nan 8.230 nan 0.000 0.437 148 R N -0.121 120.229 120.500 -0.250 0.000 2.096 148 R HA -0.159 4.181 4.340 0.000 0.000 0.235 148 R C 2.415 178.624 176.300 -0.151 0.000 1.127 148 R CA 1.229 57.206 56.100 -0.205 0.000 0.968 148 R CB -0.222 29.933 30.300 -0.242 0.000 0.861 148 R HN 0.381 nan 8.270 nan 0.000 0.440 149 A N 0.488 123.170 122.820 -0.230 0.000 1.884 149 A HA -0.247 4.073 4.320 0.000 0.000 0.219 149 A C 1.905 179.422 177.584 -0.111 0.000 1.197 149 A CA 1.727 53.644 52.037 -0.200 0.000 0.637 149 A CB -1.234 17.588 19.000 -0.296 0.000 0.827 149 A HN 0.575 nan 8.150 nan 0.000 0.450 150 Y N -1.873 118.409 120.300 -0.030 0.000 2.332 150 Y HA -0.138 4.412 4.550 0.000 0.000 0.283 150 Y C 1.411 177.369 175.900 0.097 0.000 1.186 150 Y CA 1.413 59.535 58.100 0.037 0.000 1.266 150 Y CB -0.012 38.465 38.460 0.028 0.000 0.973 150 Y HN 0.270 nan 8.280 nan 0.000 0.548 151 R N 0.138 120.726 120.500 0.147 0.000 3.124 151 R HA 0.185 4.525 4.340 0.000 0.000 0.212 151 R C -1.253 175.070 176.300 0.039 0.000 1.677 151 R CA -0.274 55.876 56.100 0.083 0.000 1.186 151 R CB 0.132 30.419 30.300 -0.023 0.000 1.571 151 R HN -0.026 nan 8.270 nan 0.000 0.583 152 R N 2.408 122.933 120.500 0.042 0.000 2.640 152 R HA 0.125 4.465 4.340 0.000 0.000 0.270 152 R C -2.021 174.307 176.300 0.048 0.000 1.024 152 R CA -1.337 54.782 56.100 0.032 0.000 1.085 152 R CB 0.212 30.532 30.300 0.033 0.000 0.963 152 R HN 0.246 nan 8.270 nan 0.000 0.426 153 P HA -0.083 nan 4.420 nan 0.000 0.258 153 P C -0.790 176.541 177.300 0.051 0.000 1.187 153 P CA 0.371 63.502 63.100 0.052 0.000 0.767 153 P CB 0.344 32.072 31.700 0.046 0.000 0.770 154 E N 6.475 126.715 120.200 0.067 0.000 2.313 154 E HA 0.193 4.543 4.350 0.000 0.000 0.276 154 E C -1.957 174.670 176.600 0.045 0.000 1.031 154 E CA -2.182 54.265 56.400 0.078 0.000 0.857 154 E CB 0.003 29.779 29.700 0.126 0.000 1.040 154 E HN 0.311 nan 8.360 nan 0.000 0.408 155 P HA -0.064 nan 4.420 nan 0.000 0.249 155 P C -0.264 176.882 177.300 -0.257 0.000 1.241 155 P CA 0.714 63.719 63.100 -0.158 0.000 0.781 155 P CB -0.059 31.491 31.700 -0.249 0.000 1.088 156 Y N 0.042 120.347 120.300 0.008 0.000 2.481 156 Y HA 0.269 4.819 4.550 0.000 0.000 0.258 156 Y C 1.926 177.824 175.900 -0.002 0.000 1.103 156 Y CA 0.440 58.542 58.100 0.003 0.000 1.287 156 Y CB 0.677 39.138 38.460 0.002 0.000 1.108 156 Y HN -0.158 nan 8.280 nan 0.000 0.529 157 K N -1.505 118.968 120.400 0.123 0.000 2.614 157 K HA 0.218 4.538 4.320 0.000 0.000 0.192 157 K C 0.820 177.442 176.600 0.036 0.000 1.398 157 K CA 0.490 56.816 56.287 0.065 0.000 1.074 157 K CB 1.301 33.831 32.500 0.050 0.000 1.182 157 K HN 0.127 nan 8.250 nan 0.000 0.604 158 G N 2.305 111.128 108.800 0.039 0.000 2.168 158 G HA2 -0.344 3.616 3.960 0.000 0.000 0.263 158 G HA3 -0.344 3.616 3.960 0.000 0.000 0.263 158 G C -0.013 174.914 174.900 0.044 0.000 0.977 158 G CA 0.576 45.695 45.100 0.033 0.000 0.659 158 G HN 0.202 nan 8.290 nan 0.000 0.533 159 K N 0.661 121.091 120.400 0.050 0.000 2.401 159 K HA 0.493 4.813 4.320 0.000 0.000 0.278 159 K C 0.938 177.615 176.600 0.128 0.000 1.018 159 K CA 1.142 57.468 56.287 0.065 0.000 0.981 159 K CB 0.233 32.753 32.500 0.034 0.000 0.933 159 K HN 1.410 nan 8.250 nan 0.000 0.477 160 G N 0.741 109.669 108.800 0.214 0.000 2.331 160 G HA2 -0.121 3.839 3.960 0.000 0.000 0.402 160 G HA3 -0.121 3.839 3.960 0.000 0.000 0.402 160 G C -1.320 173.633 174.900 0.089 0.000 1.275 160 G CA -0.886 44.315 45.100 0.168 0.000 1.003 160 G HN 0.463 nan 8.290 nan 0.000 0.500 161 V N 1.277 121.194 119.914 0.005 0.000 2.583 161 V HA 0.648 4.768 4.120 0.000 0.000 0.287 161 V C 0.965 177.009 176.094 -0.083 0.000 1.051 161 V CA 0.199 62.468 62.300 -0.051 0.000 1.010 161 V CB 1.196 32.964 31.823 -0.091 0.000 0.988 161 V HN 0.836 nan 8.190 nan 0.000 0.478 162 R N 1.941 122.375 120.500 -0.111 0.000 3.121 162 R HA 0.536 4.876 4.340 0.000 0.000 0.242 162 R C -0.480 175.683 176.300 -0.229 0.000 1.402 162 R CA -0.579 55.462 56.100 -0.097 0.000 1.042 162 R CB 1.134 31.443 30.300 0.014 0.000 1.410 162 R HN 0.581 nan 8.270 nan 0.000 0.494 163 Y N -1.588 118.716 120.300 0.006 0.000 3.059 163 Y HA 0.403 4.953 4.550 0.000 0.000 0.212 163 Y C 1.007 176.912 175.900 0.008 0.000 0.947 163 Y CA 0.855 58.958 58.100 0.004 0.000 1.571 163 Y CB 0.518 38.976 38.460 -0.003 0.000 1.432 163 Y HN 0.714 nan 8.280 nan 0.000 0.450 164 A N -1.080 121.859 122.820 0.198 0.000 3.432 164 A HA -0.103 4.217 4.320 0.000 0.000 0.197 164 A C 0.135 177.768 177.584 0.082 0.000 1.274 164 A CA 0.399 52.501 52.037 0.109 0.000 1.687 164 A CB -1.482 17.575 19.000 0.096 0.000 0.683 164 A HN 0.276 nan 8.150 nan 0.000 0.465 165 D N 2.441 122.889 120.400 0.081 0.000 2.490 165 D HA 0.270 4.910 4.640 0.000 0.000 0.255 165 D C 0.433 176.742 176.300 0.015 0.000 1.248 165 D CA 0.987 54.988 54.000 0.002 0.000 0.887 165 D CB -0.316 40.424 40.800 -0.100 0.000 0.978 165 D HN 0.853 nan 8.370 nan 0.000 0.491 166 E N -0.463 119.778 120.200 0.068 0.000 2.349 166 E HA 0.250 4.600 4.350 0.000 0.000 0.262 166 E C 0.955 177.577 176.600 0.037 0.000 1.088 166 E CA -0.847 55.600 56.400 0.079 0.000 0.899 166 E CB 1.361 31.120 29.700 0.098 0.000 1.044 166 E HN -0.054 nan 8.360 nan 0.000 0.420 167 V N -0.539 119.394 119.914 0.032 0.000 3.137 167 V HA 0.154 4.274 4.120 0.000 0.000 0.236 167 V C 0.671 176.773 176.094 0.014 0.000 1.260 167 V CA 0.071 62.380 62.300 0.014 0.000 1.244 167 V CB -0.561 31.263 31.823 0.001 0.000 1.016 167 V HN 1.102 nan 8.190 nan 0.000 0.477 168 V N 0.424 120.349 119.914 0.019 0.000 5.849 168 V HA -0.312 3.808 4.120 0.000 0.000 0.215 168 V C 1.272 177.362 176.094 -0.006 0.000 0.710 168 V CA 1.463 63.770 62.300 0.011 0.000 0.745 168 V CB -2.600 29.235 31.823 0.019 0.000 0.802 168 V HN 0.770 nan 8.190 nan 0.000 0.412 169 R N 2.861 123.349 120.500 -0.020 0.000 2.096 169 R HA 0.078 4.418 4.340 0.000 0.000 0.235 169 R C 1.351 177.628 176.300 -0.040 0.000 1.127 169 R CA 1.274 57.356 56.100 -0.030 0.000 0.968 169 R CB -0.454 29.823 30.300 -0.039 0.000 0.861 169 R HN 1.873 nan 8.270 nan 0.000 0.440 170 T N -0.984 113.536 114.554 -0.056 0.000 0.541 170 T HA -0.242 4.108 4.350 0.000 0.000 0.774 170 T C -0.409 174.238 174.700 -0.088 0.000 0.992 170 T CA 0.641 62.700 62.100 -0.068 0.000 4.077 170 T CB -0.068 68.787 68.868 -0.021 0.000 2.303 170 T HN 0.277 nan 8.240 nan 0.000 0.398 171 K N 0.904 121.235 120.400 -0.115 0.000 2.579 171 K HA 0.525 4.845 4.320 0.000 0.000 0.284 171 K C -1.258 175.352 176.600 0.016 0.000 0.990 171 K CA -0.733 55.503 56.287 -0.085 0.000 0.880 171 K CB 1.761 34.168 32.500 -0.155 0.000 1.488 171 K HN 0.783 nan 8.250 nan 0.000 0.425 172 E N 1.368 121.600 120.200 0.053 0.000 2.283 172 E HA 0.423 4.773 4.350 0.000 0.000 0.278 172 E C -0.197 176.507 176.600 0.174 0.000 1.027 172 E CA -0.497 55.969 56.400 0.109 0.000 0.843 172 E CB 1.253 30.988 29.700 0.060 0.000 1.062 172 E HN 0.709 nan 8.360 nan 0.000 0.401 173 A N 3.253 126.199 122.820 0.211 0.000 2.433 173 A HA 0.061 4.381 4.320 0.000 0.000 0.250 173 A C 0.404 178.054 177.584 0.110 0.000 1.113 173 A CA -0.201 51.949 52.037 0.188 0.000 0.794 173 A CB -0.037 18.981 19.000 0.030 0.000 1.067 173 A HN 0.582 nan 8.150 nan 0.000 0.510 174 K N 0.220 120.670 120.400 0.083 0.000 2.188 174 K HA 0.208 4.528 4.320 0.000 0.000 0.246 174 K C -0.660 175.959 176.600 0.032 0.000 1.026 174 K CA 0.004 56.323 56.287 0.054 0.000 0.871 174 K CB 0.133 32.658 32.500 0.042 0.000 1.042 174 K HN 0.307 nan 8.250 nan 0.000 0.509 175 K N 2.376 122.791 120.400 0.024 0.000 2.171 175 K HA 0.084 4.404 4.320 0.000 0.000 0.274 175 K C -0.353 176.253 176.600 0.010 0.000 1.110 175 K CA 0.130 56.427 56.287 0.016 0.000 0.952 175 K CB -0.123 32.386 32.500 0.015 0.000 1.309 175 K HN 0.724 nan 8.250 nan 0.000 0.414 176 K N 0.000 120.404 120.400 0.006 0.000 2.780 176 K HA 0.000 4.320 4.320 0.000 0.000 0.191 176 K CA 0.000 56.288 56.287 0.001 0.000 0.838 176 K CB 0.000 32.501 32.500 0.001 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543