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 3jyv_1_K DATA FIRST_RESID 9 DATA SEQUENCE DNSQVFGVAR IYASFNDTFV HVTDLSGKET IARVTGGMKV KADRDESSPY DATA SEQUENCE AAMLAAQDVA AKCKEVGITA VHVKIRATGG TRTKTPGPGG QAALRALARS DATA SEQUENCE GLRIGRIEDV TPVPSDSTRK KGGRR 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.297 176.300 -0.005 0.000 2.045 9 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 9 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 10 N N 1.714 120.408 118.700 -0.009 0.000 2.188 10 N HA -0.073 4.667 4.740 0.000 0.000 0.184 10 N C 0.380 175.882 175.510 -0.013 0.000 1.018 10 N CA 2.318 55.360 53.050 -0.014 0.000 0.858 10 N CB -0.133 38.340 38.487 -0.022 0.000 0.989 10 N HN 0.407 nan 8.380 nan 0.000 0.426 11 S N -0.527 115.168 115.700 -0.008 0.000 3.631 11 S HA -0.229 4.241 4.470 0.000 0.000 0.366 11 S C -0.567 174.031 174.600 -0.004 0.000 0.993 11 S CA 0.292 58.491 58.200 -0.001 0.000 1.167 11 S CB -2.103 61.100 63.200 0.006 0.000 0.909 11 S HN 0.285 nan 8.310 nan 0.000 0.478 12 Q N 0.775 120.561 119.800 -0.023 0.000 2.323 12 Q HA 0.333 4.673 4.340 0.000 0.000 0.257 12 Q C 1.690 177.678 176.000 -0.021 0.000 1.022 12 Q CA 0.396 56.167 55.803 -0.054 0.000 0.919 12 Q CB 1.429 30.103 28.738 -0.107 0.000 1.220 12 Q HN 0.931 nan 8.270 nan 0.000 0.427 13 V N 0.741 120.681 119.914 0.043 0.000 3.306 13 V HA 0.118 4.238 4.120 0.000 0.000 0.264 13 V C 0.390 176.637 176.094 0.256 0.000 1.149 13 V CA 0.749 63.129 62.300 0.135 0.000 1.143 13 V CB -0.839 31.081 31.823 0.161 0.000 0.767 13 V HN 0.500 nan 8.190 nan 0.000 0.476 14 F N -1.377 118.604 119.950 0.052 0.000 2.664 14 F HA 1.014 5.541 4.527 0.000 0.000 0.317 14 F C -0.217 175.633 175.800 0.082 0.000 1.108 14 F CA -0.814 57.246 58.000 0.100 0.000 0.957 14 F CB 1.128 40.236 39.000 0.180 0.000 1.365 14 F HN 0.176 nan 8.300 nan 0.000 0.475 15 G N -0.066 108.835 108.800 0.168 0.000 2.523 15 G HA2 0.582 4.542 3.960 0.000 0.000 0.291 15 G HA3 0.582 4.542 3.960 0.000 0.000 0.291 15 G C -1.758 173.253 174.900 0.186 0.000 1.450 15 G CA -0.239 44.857 45.100 -0.006 0.000 0.790 15 G HN 1.484 nan 8.290 nan 0.000 0.496 16 V N -2.234 117.724 119.914 0.073 0.000 3.211 16 V HA 1.000 5.120 4.120 0.000 0.000 0.319 16 V C 0.383 176.465 176.094 -0.020 0.000 1.096 16 V CA -0.382 61.973 62.300 0.093 0.000 1.029 16 V CB 1.341 33.209 31.823 0.075 0.000 1.137 16 V HN 2.382 nan 8.190 nan 0.000 0.453 17 A N 1.671 124.467 122.820 -0.041 0.000 2.488 17 A HA 0.751 5.071 4.320 0.000 0.000 0.295 17 A C -0.602 176.974 177.584 -0.013 0.000 1.045 17 A CA -0.815 51.083 52.037 -0.231 0.000 0.703 17 A CB 1.580 20.453 19.000 -0.212 0.000 1.271 17 A HN 0.998 nan 8.150 nan 0.000 0.400 18 R N 2.461 123.076 120.500 0.191 0.000 2.265 18 R HA 0.615 4.955 4.340 0.000 0.000 0.319 18 R C -1.195 175.251 176.300 0.244 0.000 1.006 18 R CA -0.499 55.757 56.100 0.260 0.000 0.880 18 R CB 0.495 30.987 30.300 0.320 0.000 1.077 18 R HN 0.673 nan 8.270 nan 0.000 0.454 19 I N 5.500 126.135 120.570 0.108 0.000 2.301 19 I HA 0.114 4.285 4.170 0.000 0.000 0.292 19 I C -0.488 175.626 176.117 -0.005 0.000 1.046 19 I CA -0.562 60.755 61.300 0.027 0.000 1.282 19 I CB 0.416 38.400 38.000 -0.026 0.000 1.409 19 I HN 0.518 nan 8.210 nan 0.000 0.484 20 Y N 6.439 126.531 120.300 -0.348 0.000 2.299 20 Y HA 0.610 5.160 4.550 0.000 0.000 0.326 20 Y C 0.116 175.738 175.900 -0.463 0.000 1.164 20 Y CA -1.328 56.498 58.100 -0.458 0.000 1.234 20 Y CB 1.477 39.482 38.460 -0.758 0.000 1.219 20 Y HN 0.561 nan 8.280 nan 0.000 0.497 21 A N 4.324 126.668 122.820 -0.794 0.000 3.277 21 A HA 0.415 4.735 4.320 0.000 0.000 0.281 21 A C -0.551 176.565 177.584 -0.781 0.000 1.179 21 A CA -0.305 51.358 52.037 -0.625 0.000 0.879 21 A CB -0.071 18.708 19.000 -0.367 0.000 1.374 21 A HN 0.625 nan 8.150 nan 0.000 0.590 22 S N -0.612 114.499 115.700 -0.982 0.000 2.632 22 S HA 0.643 5.113 4.470 0.000 0.000 0.267 22 S C 1.073 175.347 174.600 -0.544 0.000 1.193 22 S CA -0.231 57.500 58.200 -0.781 0.000 1.003 22 S CB 0.180 63.039 63.200 -0.568 0.000 1.073 22 S HN 0.441 nan 8.310 nan 0.000 0.553 23 F N 1.021 120.881 119.950 -0.150 0.000 2.234 23 F HA -0.006 4.521 4.527 0.000 0.000 0.299 23 F C 2.323 178.080 175.800 -0.070 0.000 1.087 23 F CA 0.860 58.805 58.000 -0.092 0.000 1.340 23 F CB -0.046 38.921 39.000 -0.054 0.000 1.031 23 F HN 0.461 nan 8.300 nan 0.000 0.500 24 N N -0.583 118.171 118.700 0.089 0.000 2.428 24 N HA -0.032 4.708 4.740 0.000 0.000 0.181 24 N C 0.119 175.633 175.510 0.008 0.000 1.028 24 N CA 0.426 53.511 53.050 0.060 0.000 0.877 24 N CB -0.286 38.246 38.487 0.074 0.000 1.064 24 N HN 0.192 nan 8.380 nan 0.000 0.434 25 D N 0.711 121.089 120.400 -0.037 0.000 2.264 25 D HA 0.214 4.854 4.640 0.000 0.000 0.249 25 D C -0.768 175.432 176.300 -0.167 0.000 1.070 25 D CA 0.055 54.029 54.000 -0.043 0.000 0.912 25 D CB 0.828 41.654 40.800 0.042 0.000 1.193 25 D HN 0.042 nan 8.370 nan 0.000 0.427 26 T N 1.666 116.151 114.554 -0.114 0.000 3.160 26 T HA 0.310 4.660 4.350 0.000 0.000 0.346 26 T C -0.207 174.453 174.700 -0.067 0.000 1.027 26 T CA -0.838 61.152 62.100 -0.182 0.000 1.287 26 T CB -0.793 67.996 68.868 -0.132 0.000 0.997 26 T HN 0.335 nan 8.240 nan 0.000 0.518 27 F N 0.666 120.663 119.950 0.078 0.000 2.380 27 F HA 0.871 5.398 4.527 0.000 0.000 0.325 27 F C -0.732 175.130 175.800 0.102 0.000 1.136 27 F CA -1.296 56.758 58.000 0.090 0.000 1.171 27 F CB 0.820 39.883 39.000 0.105 0.000 1.230 27 F HN 0.169 nan 8.300 nan 0.000 0.554 28 V N 2.160 122.303 119.914 0.383 0.000 2.525 28 V HA 0.280 4.400 4.120 0.000 0.000 0.299 28 V C -0.521 175.793 176.094 0.366 0.000 1.034 28 V CA -0.735 61.745 62.300 0.301 0.000 0.863 28 V CB 1.281 33.172 31.823 0.113 0.000 0.999 28 V HN 1.059 nan 8.190 nan 0.000 0.423 29 H N 2.737 121.980 119.070 0.289 0.000 2.559 29 H HA 0.874 5.430 4.556 0.000 0.000 0.343 29 H C -1.040 174.349 175.328 0.102 0.000 1.209 29 H CA -1.218 54.916 56.048 0.144 0.000 1.287 29 H CB 2.113 31.927 29.762 0.086 0.000 1.650 29 H HN 0.475 nan 8.280 nan 0.000 0.567 30 V N 2.091 121.912 119.914 -0.155 0.000 2.567 30 V HA 0.315 4.435 4.120 0.000 0.000 0.298 30 V C -0.428 175.612 176.094 -0.091 0.000 1.047 30 V CA -0.146 62.005 62.300 -0.247 0.000 0.880 30 V CB 1.500 33.258 31.823 -0.108 0.000 1.009 30 V HN 1.148 nan 8.190 nan 0.000 0.429 31 T N 3.614 118.115 114.554 -0.090 0.000 2.910 31 T HA 0.509 4.860 4.350 0.000 0.000 0.279 31 T C -0.094 174.590 174.700 -0.026 0.000 0.989 31 T CA 0.106 62.232 62.100 0.044 0.000 0.968 31 T CB 1.399 70.371 68.868 0.173 0.000 1.135 31 T HN 0.976 nan 8.240 nan 0.000 0.562 32 D N 0.978 121.350 120.400 -0.046 0.000 2.475 32 D HA 0.111 4.751 4.640 0.000 0.000 0.286 32 D C 1.695 177.882 176.300 -0.189 0.000 1.205 32 D CA -0.471 53.454 54.000 -0.125 0.000 1.092 32 D CB -0.218 40.507 40.800 -0.125 0.000 1.147 32 D HN 0.381 nan 8.370 nan 0.000 0.575 33 L N -1.969 119.049 121.223 -0.342 0.000 2.558 33 L HA 0.181 4.521 4.340 0.000 0.000 0.225 33 L C 1.343 178.093 176.870 -0.200 0.000 1.128 33 L CA 0.674 55.258 54.840 -0.427 0.000 0.868 33 L CB -1.530 39.946 42.059 -0.973 0.000 1.006 33 L HN 0.407 nan 8.230 nan 0.000 0.454 34 S N 0.178 115.796 115.700 -0.136 0.000 2.431 34 S HA 0.492 4.962 4.470 0.000 0.000 0.210 34 S C 1.570 176.145 174.600 -0.043 0.000 1.013 34 S CA 0.572 58.728 58.200 -0.074 0.000 0.920 34 S CB 0.264 63.427 63.200 -0.062 0.000 0.882 34 S HN 0.427 nan 8.310 nan 0.000 0.567 35 G N 1.283 110.064 108.800 -0.033 0.000 4.103 35 G HA2 0.100 4.060 3.960 0.000 0.000 0.163 35 G HA3 0.100 4.060 3.960 0.000 0.000 0.163 35 G C -0.296 174.604 174.900 0.000 0.000 0.840 35 G CA -0.173 44.923 45.100 -0.008 0.000 0.905 35 G HN 0.733 nan 8.290 nan 0.000 0.377 36 K N 1.825 122.217 120.400 -0.013 0.000 2.298 36 K HA 0.635 4.955 4.320 0.000 0.000 0.280 36 K C -0.187 176.415 176.600 0.004 0.000 1.032 36 K CA -0.317 55.963 56.287 -0.012 0.000 0.958 36 K CB 1.629 34.117 32.500 -0.020 0.000 0.978 36 K HN 0.222 nan 8.250 nan 0.000 0.472 37 E N 0.863 121.069 120.200 0.009 0.000 2.376 37 E HA 0.016 4.366 4.350 0.000 0.000 0.254 37 E C 0.025 176.634 176.600 0.014 0.000 1.213 37 E CA -0.218 56.204 56.400 0.036 0.000 0.945 37 E CB 1.265 30.980 29.700 0.025 0.000 1.057 37 E HN 0.830 nan 8.360 nan 0.000 0.479 38 T N -0.458 114.111 114.554 0.024 0.000 3.123 38 T HA 0.193 4.543 4.350 0.000 0.000 0.259 38 T C -0.663 174.045 174.700 0.014 0.000 0.871 38 T CA -0.179 61.926 62.100 0.009 0.000 0.857 38 T CB 0.619 69.490 68.868 0.004 0.000 1.267 38 T HN 0.260 nan 8.240 nan 0.000 0.556 39 I N 1.865 122.455 120.570 0.033 0.000 2.710 39 I HA 0.698 4.868 4.170 0.000 0.000 0.290 39 I C -2.037 174.119 176.117 0.066 0.000 1.318 39 I CA -0.588 60.733 61.300 0.034 0.000 1.045 39 I CB 1.530 39.547 38.000 0.029 0.000 1.307 39 I HN 0.226 nan 8.210 nan 0.000 0.424 40 A N 7.980 130.825 122.820 0.042 0.000 2.455 40 A HA 0.916 5.236 4.320 0.000 0.000 0.300 40 A C -1.248 176.362 177.584 0.043 0.000 1.040 40 A CA -0.724 51.348 52.037 0.058 0.000 0.697 40 A CB 1.992 20.954 19.000 -0.063 0.000 1.265 40 A HN 0.553 nan 8.150 nan 0.000 0.407 41 R N 1.496 122.056 120.500 0.100 0.000 2.513 41 R HA 0.544 4.884 4.340 0.000 0.000 0.301 41 R C -0.619 175.775 176.300 0.157 0.000 0.968 41 R CA -0.496 55.660 56.100 0.093 0.000 0.872 41 R CB 1.599 31.949 30.300 0.083 0.000 1.177 41 R HN 0.538 nan 8.270 nan 0.000 0.444 42 V N 1.657 121.646 119.914 0.126 0.000 3.083 42 V HA 0.133 4.253 4.120 0.000 0.000 0.306 42 V C 1.739 177.920 176.094 0.145 0.000 1.077 42 V CA -0.242 62.165 62.300 0.179 0.000 1.073 42 V CB 1.340 33.233 31.823 0.116 0.000 1.081 42 V HN 0.744 nan 8.190 nan 0.000 0.474 43 T N 2.724 117.366 114.554 0.147 0.000 2.777 43 T HA -0.074 4.276 4.350 0.000 0.000 0.266 43 T C 1.810 176.555 174.700 0.075 0.000 1.040 43 T CA 1.777 63.933 62.100 0.094 0.000 1.141 43 T CB -0.436 68.480 68.868 0.080 0.000 0.868 43 T HN 0.959 nan 8.240 nan 0.000 0.444 44 G N 0.390 109.236 108.800 0.077 0.000 2.484 44 G HA2 0.027 3.987 3.960 0.000 0.000 0.218 44 G HA3 0.027 3.987 3.960 0.000 0.000 0.218 44 G C 1.557 176.487 174.900 0.050 0.000 1.130 44 G CA 0.757 45.891 45.100 0.058 0.000 0.784 44 G HN 0.560 nan 8.290 nan 0.000 0.543 45 G N -0.133 108.700 108.800 0.056 0.000 2.679 45 G HA2 0.074 4.034 3.960 0.000 0.000 0.212 45 G HA3 0.074 4.034 3.960 0.000 0.000 0.212 45 G C 1.184 176.111 174.900 0.044 0.000 1.137 45 G CA 0.389 45.517 45.100 0.046 0.000 0.787 45 G HN 0.384 nan 8.290 nan 0.000 0.534 46 M N 0.156 119.785 119.600 0.048 0.000 2.655 46 M HA 0.359 4.839 4.480 0.000 0.000 0.311 46 M C 0.983 177.305 176.300 0.037 0.000 1.229 46 M CA -0.409 54.917 55.300 0.042 0.000 0.972 46 M CB -0.236 32.392 32.600 0.046 0.000 1.366 46 M HN 0.022 nan 8.290 nan 0.000 0.500 47 K N -2.936 117.484 120.400 0.034 0.000 3.459 47 K HA -0.119 4.201 4.320 0.000 0.000 0.291 47 K C 0.109 176.727 176.600 0.030 0.000 0.863 47 K CA 1.048 57.352 56.287 0.029 0.000 1.269 47 K CB -2.326 30.189 32.500 0.025 0.000 1.300 47 K HN 0.344 nan 8.250 nan 0.000 0.507 48 V N 2.421 122.355 119.914 0.034 0.000 2.465 48 V HA 0.547 4.667 4.120 0.000 0.000 0.279 48 V C -0.247 175.869 176.094 0.036 0.000 1.045 48 V CA -0.114 62.206 62.300 0.033 0.000 0.938 48 V CB 1.212 33.055 31.823 0.034 0.000 0.986 48 V HN 0.314 nan 8.190 nan 0.000 0.467 49 K N 5.366 125.785 120.400 0.032 0.000 2.565 49 K HA 0.794 5.114 4.320 0.000 0.000 0.249 49 K C -1.302 175.315 176.600 0.028 0.000 0.958 49 K CA -0.143 56.164 56.287 0.034 0.000 0.806 49 K CB 1.778 34.299 32.500 0.036 0.000 1.194 49 K HN 0.959 nan 8.250 nan 0.000 0.434 50 A N 4.206 127.044 122.820 0.028 0.000 2.541 50 A HA 0.227 4.547 4.320 0.000 0.000 0.285 50 A C -0.203 177.396 177.584 0.025 0.000 1.058 50 A CA -0.727 51.324 52.037 0.024 0.000 0.886 50 A CB 0.738 19.750 19.000 0.020 0.000 1.411 50 A HN 0.885 nan 8.150 nan 0.000 0.403 51 D N 2.276 122.691 120.400 0.025 0.000 2.092 51 D HA -0.239 4.401 4.640 0.000 0.000 0.193 51 D C 1.976 178.292 176.300 0.026 0.000 0.994 51 D CA 2.061 56.078 54.000 0.028 0.000 0.828 51 D CB 0.009 40.824 40.800 0.024 0.000 0.963 51 D HN 0.833 nan 8.370 nan 0.000 0.450 52 R N 1.037 121.547 120.500 0.016 0.000 2.127 52 R HA -0.088 4.252 4.340 0.000 0.000 0.238 52 R C 0.691 177.001 176.300 0.017 0.000 1.134 52 R CA 1.210 57.316 56.100 0.010 0.000 0.975 52 R CB -0.310 29.992 30.300 0.003 0.000 0.865 52 R HN 0.006 nan 8.270 nan 0.000 0.447 53 D N 1.281 121.694 120.400 0.021 0.000 2.413 53 D HA 0.080 4.720 4.640 0.000 0.000 0.237 53 D C -0.681 175.639 176.300 0.033 0.000 1.171 53 D CA 0.383 54.397 54.000 0.024 0.000 0.839 53 D CB 0.154 40.966 40.800 0.020 0.000 0.950 53 D HN 0.401 nan 8.370 nan 0.000 0.499 54 E N -0.422 119.801 120.200 0.039 0.000 2.279 54 E HA 0.381 4.731 4.350 0.000 0.000 0.252 54 E C -0.108 176.527 176.600 0.060 0.000 0.894 54 E CA -0.257 56.171 56.400 0.046 0.000 0.785 54 E CB 1.610 31.338 29.700 0.046 0.000 1.237 54 E HN -0.129 nan 8.360 nan 0.000 0.418 55 S N 0.374 116.110 115.700 0.060 0.000 2.842 55 S HA -0.024 4.446 4.470 0.000 0.000 0.240 55 S C 0.590 175.226 174.600 0.060 0.000 0.987 55 S CA -0.188 58.059 58.200 0.078 0.000 1.166 55 S CB 0.326 63.575 63.200 0.082 0.000 0.942 55 S HN 0.478 nan 8.310 nan 0.000 0.403 56 S N 3.029 118.768 115.700 0.065 0.000 2.655 56 S HA 0.439 4.909 4.470 0.000 0.000 0.265 56 S C -2.338 172.291 174.600 0.048 0.000 1.240 56 S CA -0.923 57.329 58.200 0.087 0.000 0.986 56 S CB 0.902 64.192 63.200 0.151 0.000 0.985 56 S HN 0.145 nan 8.310 nan 0.000 0.562 57 P HA 0.179 nan 4.420 nan 0.000 0.261 57 P C 0.223 177.390 177.300 -0.223 0.000 1.268 57 P CA 0.342 63.364 63.100 -0.130 0.000 0.833 57 P CB -0.191 31.378 31.700 -0.218 0.000 1.231 58 Y N 0.631 120.928 120.300 -0.005 0.000 2.301 58 Y HA 0.211 4.761 4.550 0.000 0.000 0.295 58 Y C 2.813 178.713 175.900 0.000 0.000 1.126 58 Y CA 1.286 59.385 58.100 -0.002 0.000 1.154 58 Y CB -0.819 37.641 38.460 -0.000 0.000 1.075 58 Y HN -0.082 nan 8.280 nan 0.000 0.534 59 A N -0.276 122.629 122.820 0.142 0.000 2.067 59 A HA 0.105 4.426 4.320 0.000 0.000 0.217 59 A C 2.203 179.811 177.584 0.040 0.000 1.156 59 A CA 1.103 53.190 52.037 0.082 0.000 0.683 59 A CB -0.918 18.124 19.000 0.071 0.000 0.808 59 A HN 0.348 nan 8.150 nan 0.000 0.455 60 A N -0.653 122.177 122.820 0.015 0.000 2.121 60 A HA -0.040 4.280 4.320 0.000 0.000 0.218 60 A C 2.079 179.647 177.584 -0.026 0.000 1.154 60 A CA 1.508 53.536 52.037 -0.014 0.000 0.679 60 A CB -0.503 18.471 19.000 -0.043 0.000 0.795 60 A HN 0.584 nan 8.150 nan 0.000 0.458 61 M N -1.191 118.387 119.600 -0.037 0.000 2.288 61 M HA -0.025 4.455 4.480 0.000 0.000 0.266 61 M C 1.405 177.699 176.300 -0.010 0.000 1.072 61 M CA 1.199 56.473 55.300 -0.043 0.000 1.132 61 M CB -0.083 32.473 32.600 -0.073 0.000 1.386 61 M HN 0.351 nan 8.290 nan 0.000 0.432 62 L N 0.211 121.440 121.223 0.011 0.000 2.072 62 L HA 0.017 4.358 4.340 0.000 0.000 0.205 62 L C 2.728 179.614 176.870 0.025 0.000 1.079 62 L CA 1.814 56.667 54.840 0.022 0.000 0.752 62 L CB -1.287 40.791 42.059 0.032 0.000 0.906 62 L HN 0.291 nan 8.230 nan 0.000 0.436 63 A N -0.445 122.393 122.820 0.030 0.000 1.933 63 A HA -0.126 4.194 4.320 0.000 0.000 0.218 63 A C 2.387 179.999 177.584 0.048 0.000 1.175 63 A CA 1.704 53.768 52.037 0.044 0.000 0.628 63 A CB -0.858 18.174 19.000 0.054 0.000 0.814 63 A HN 0.360 nan 8.150 nan 0.000 0.444 64 A N -1.416 121.423 122.820 0.031 0.000 2.167 64 A HA -0.009 4.311 4.320 0.000 0.000 0.214 64 A C 1.981 179.576 177.584 0.019 0.000 1.151 64 A CA 1.442 53.495 52.037 0.027 0.000 0.735 64 A CB -0.294 18.706 19.000 0.001 0.000 0.802 64 A HN 0.655 nan 8.150 nan 0.000 0.467 65 Q N -0.782 119.027 119.800 0.016 0.000 2.373 65 Q HA -0.051 4.289 4.340 0.000 0.000 0.210 65 Q C 0.668 176.678 176.000 0.017 0.000 0.913 65 Q CA 0.768 56.578 55.803 0.011 0.000 0.911 65 Q CB 0.171 28.914 28.738 0.007 0.000 1.040 65 Q HN 0.525 nan 8.270 nan 0.000 0.521 66 D N -0.476 119.939 120.400 0.024 0.000 2.348 66 D HA -0.098 4.542 4.640 0.000 0.000 0.216 66 D C 1.539 177.856 176.300 0.028 0.000 0.970 66 D CA 0.448 54.463 54.000 0.026 0.000 0.889 66 D CB 0.363 41.181 40.800 0.030 0.000 0.912 66 D HN 0.084 nan 8.370 nan 0.000 0.524 67 V N 0.862 120.796 119.914 0.033 0.000 2.343 67 V HA -0.257 3.863 4.120 0.000 0.000 0.247 67 V C 2.414 178.521 176.094 0.021 0.000 1.051 67 V CA 1.812 64.133 62.300 0.034 0.000 1.036 67 V CB -0.732 31.115 31.823 0.040 0.000 0.654 67 V HN 0.263 nan 8.190 nan 0.000 0.451 68 A N -0.237 122.592 122.820 0.015 0.000 2.067 68 A HA 0.006 4.326 4.320 0.000 0.000 0.219 68 A C 2.363 179.953 177.584 0.010 0.000 1.158 68 A CA 1.706 53.748 52.037 0.009 0.000 0.661 68 A CB -0.525 18.479 19.000 0.005 0.000 0.801 68 A HN 0.558 nan 8.150 nan 0.000 0.452 69 A N 0.033 122.861 122.820 0.012 0.000 1.873 69 A HA -0.087 4.233 4.320 0.000 0.000 0.215 69 A C 2.057 179.647 177.584 0.010 0.000 1.186 69 A CA 2.117 54.161 52.037 0.011 0.000 0.616 69 A CB -0.269 18.738 19.000 0.013 0.000 0.823 69 A HN 0.412 nan 8.150 nan 0.000 0.442 70 K N -0.864 119.543 120.400 0.012 0.000 2.323 70 K HA 0.039 4.360 4.320 0.000 0.000 0.197 70 K C 1.644 178.249 176.600 0.009 0.000 1.043 70 K CA 1.064 57.356 56.287 0.010 0.000 0.997 70 K CB -0.948 31.559 32.500 0.011 0.000 0.807 70 K HN 0.378 nan 8.250 nan 0.000 0.497 71 C N 1.175 120.481 119.300 0.009 0.000 2.432 71 C HA 0.030 4.490 4.460 0.000 0.000 0.280 71 C C 2.429 177.422 174.990 0.006 0.000 1.353 71 C CA 0.987 60.009 59.018 0.007 0.000 1.766 71 C CB -0.755 26.988 27.740 0.006 0.000 1.924 71 C HN 0.626 nan 8.230 nan 0.000 0.509 72 K N 0.460 120.863 120.400 0.006 0.000 2.074 72 K HA -0.187 4.133 4.320 0.000 0.000 0.209 72 K C 1.863 178.466 176.600 0.005 0.000 1.048 72 K CA 1.827 58.117 56.287 0.006 0.000 0.926 72 K CB -0.214 32.290 32.500 0.006 0.000 0.713 72 K HN 0.515 nan 8.250 nan 0.000 0.444 73 E N 0.370 120.572 120.200 0.005 0.000 2.204 73 E HA -0.118 4.232 4.350 0.000 0.000 0.194 73 E C 2.109 178.710 176.600 0.002 0.000 0.989 73 E CA 0.831 57.233 56.400 0.003 0.000 0.824 73 E CB -0.075 29.626 29.700 0.003 0.000 0.756 73 E HN 0.194 nan 8.360 nan 0.000 0.477 74 V N -0.038 119.877 119.914 0.001 0.000 2.284 74 V HA 0.100 4.220 4.120 0.000 0.000 0.236 74 V C 1.281 177.377 176.094 0.003 0.000 1.044 74 V CA 1.406 63.706 62.300 -0.001 0.000 1.019 74 V CB -0.611 31.209 31.823 -0.005 0.000 0.657 74 V HN 0.429 nan 8.190 nan 0.000 0.465 75 G N 0.751 109.554 108.800 0.006 0.000 2.978 75 G HA2 -0.108 3.852 3.960 0.000 0.000 0.193 75 G HA3 -0.108 3.852 3.960 0.000 0.000 0.193 75 G C -0.599 174.312 174.900 0.018 0.000 1.038 75 G CA -0.504 44.603 45.100 0.012 0.000 1.103 75 G HN 0.331 nan 8.290 nan 0.000 0.574 76 I N 1.171 121.752 120.570 0.018 0.000 2.365 76 I HA 0.368 4.538 4.170 0.000 0.000 0.291 76 I C 1.460 177.601 176.117 0.041 0.000 1.004 76 I CA -0.440 60.879 61.300 0.032 0.000 1.311 76 I CB 1.452 39.464 38.000 0.020 0.000 1.401 76 I HN 0.260 nan 8.210 nan 0.000 0.491 77 T N 4.159 118.755 114.554 0.069 0.000 3.115 77 T HA 0.151 4.502 4.350 0.000 0.000 0.235 77 T C 0.704 175.427 174.700 0.038 0.000 0.999 77 T CA 0.209 62.340 62.100 0.051 0.000 1.276 77 T CB 0.119 69.023 68.868 0.060 0.000 0.967 77 T HN 0.660 nan 8.240 nan 0.000 0.420 78 A N 2.241 125.106 122.820 0.076 0.000 2.269 78 A HA 0.585 4.905 4.320 0.000 0.000 0.302 78 A C -0.456 177.120 177.584 -0.013 0.000 1.266 78 A CA -0.406 51.614 52.037 -0.029 0.000 0.894 78 A CB 0.139 19.106 19.000 -0.055 0.000 1.147 78 A HN 0.298 nan 8.150 nan 0.000 0.537 79 V N 4.476 124.322 119.914 -0.112 0.000 2.370 79 V HA 0.254 4.374 4.120 0.000 0.000 0.279 79 V C -0.632 175.378 176.094 -0.140 0.000 1.029 79 V CA -0.435 61.843 62.300 -0.037 0.000 0.870 79 V CB 0.699 32.502 31.823 -0.033 0.000 0.984 79 V HN 0.883 nan 8.190 nan 0.000 0.451 80 H N 2.914 122.009 119.070 0.041 0.000 2.623 80 H HA 0.510 5.066 4.556 0.000 0.000 0.299 80 H C 0.003 175.343 175.328 0.019 0.000 1.052 80 H CA -0.511 55.559 56.048 0.038 0.000 1.231 80 H CB 1.321 31.126 29.762 0.071 0.000 1.389 80 H HN 0.612 nan 8.280 nan 0.000 0.469 81 V N 0.909 120.868 119.914 0.076 0.000 2.743 81 V HA 0.514 4.634 4.120 0.000 0.000 0.301 81 V C -0.105 176.021 176.094 0.055 0.000 1.057 81 V CA -0.854 61.471 62.300 0.043 0.000 1.006 81 V CB 1.577 33.404 31.823 0.006 0.000 1.024 81 V HN 0.674 nan 8.190 nan 0.000 0.473 82 K N 4.020 124.452 120.400 0.052 0.000 2.604 82 K HA 0.519 4.839 4.320 0.000 0.000 0.247 82 K C -1.258 175.368 176.600 0.044 0.000 0.956 82 K CA -0.557 55.762 56.287 0.054 0.000 0.896 82 K CB 2.017 34.561 32.500 0.074 0.000 1.131 82 K HN 0.751 nan 8.250 nan 0.000 0.440 83 I N 2.535 123.117 120.570 0.020 0.000 2.371 83 I HA 0.193 4.363 4.170 0.000 0.000 0.290 83 I C -0.478 175.642 176.117 0.006 0.000 1.028 83 I CA -0.178 61.121 61.300 -0.001 0.000 1.345 83 I CB 0.485 38.468 38.000 -0.028 0.000 1.407 83 I HN 0.506 nan 8.210 nan 0.000 0.501 84 R N 6.444 126.953 120.500 0.015 0.000 2.409 84 R HA 0.738 5.078 4.340 0.000 0.000 0.313 84 R C -0.333 175.935 176.300 -0.053 0.000 0.953 84 R CA 0.222 56.342 56.100 0.034 0.000 0.849 84 R CB 0.908 31.292 30.300 0.140 0.000 1.171 84 R HN 1.078 nan 8.270 nan 0.000 0.458 85 A N 1.939 124.701 122.820 -0.098 0.000 6.325 85 A HA -0.138 4.182 4.320 0.000 0.000 0.352 85 A C -0.875 176.558 177.584 -0.252 0.000 1.933 85 A CA 0.222 52.133 52.037 -0.210 0.000 0.613 85 A CB -1.194 17.606 19.000 -0.333 0.000 1.856 85 A HN 0.647 nan 8.150 nan 0.000 0.410 86 T N 0.582 114.933 114.554 -0.339 0.000 3.170 86 T HA 0.779 5.129 4.350 0.000 0.000 0.315 86 T C 0.229 174.699 174.700 -0.384 0.000 0.967 86 T CA 0.540 62.474 62.100 -0.277 0.000 1.024 86 T CB 1.195 69.971 68.868 -0.153 0.000 1.018 86 T HN 2.528 nan 8.240 nan 0.000 0.449 87 G N 0.939 109.548 108.800 -0.319 0.000 2.321 87 G HA2 0.754 4.714 3.960 0.000 0.000 0.296 87 G HA3 0.754 4.714 3.960 0.000 0.000 0.296 87 G C -0.645 174.148 174.900 -0.179 0.000 1.287 87 G CA 0.199 45.154 45.100 -0.242 0.000 0.846 87 G HN 1.050 nan 8.290 nan 0.000 0.508 88 G N -2.037 106.706 108.800 -0.096 0.000 2.392 88 G HA2 0.639 4.599 3.960 0.000 0.000 0.260 88 G HA3 0.639 4.599 3.960 0.000 0.000 0.260 88 G C -1.077 173.814 174.900 -0.016 0.000 1.226 88 G CA 0.920 45.974 45.100 -0.077 0.000 0.913 88 G HN 1.539 nan 8.290 nan 0.000 0.483 89 T N -0.506 114.050 114.554 0.003 0.000 2.856 89 T HA 0.671 5.021 4.350 0.000 0.000 0.283 89 T C -0.306 174.422 174.700 0.047 0.000 1.008 89 T CA -0.456 61.661 62.100 0.029 0.000 0.997 89 T CB 1.388 70.274 68.868 0.030 0.000 0.992 89 T HN 0.758 nan 8.240 nan 0.000 0.454 90 R N 2.148 122.680 120.500 0.053 0.000 2.732 90 R HA 0.638 4.978 4.340 0.000 0.000 0.278 90 R C 0.231 176.565 176.300 0.058 0.000 0.976 90 R CA -0.471 55.667 56.100 0.064 0.000 0.963 90 R CB 1.635 31.967 30.300 0.053 0.000 1.150 90 R HN 0.697 nan 8.270 nan 0.000 0.478 91 T N 0.564 115.155 114.554 0.062 0.000 3.028 91 T HA 0.315 4.666 4.350 0.000 0.000 0.262 91 T C 0.362 175.063 174.700 0.001 0.000 0.916 91 T CA 0.224 62.343 62.100 0.032 0.000 0.873 91 T CB 0.354 69.245 68.868 0.038 0.000 1.232 91 T HN 0.682 nan 8.240 nan 0.000 0.529 92 K N 0.043 120.450 120.400 0.011 0.000 2.788 92 K HA 0.314 4.634 4.320 0.000 0.000 0.247 92 K C -0.443 176.165 176.600 0.013 0.000 1.667 92 K CA 0.003 56.276 56.287 -0.022 0.000 0.923 92 K CB 0.451 32.886 32.500 -0.109 0.000 2.066 92 K HN -0.005 nan 8.250 nan 0.000 0.357 93 T N 4.862 119.445 114.554 0.049 0.000 2.794 93 T HA 0.280 4.630 4.350 0.000 0.000 0.296 93 T C -2.690 172.043 174.700 0.054 0.000 0.949 93 T CA -1.256 60.875 62.100 0.053 0.000 1.101 93 T CB 1.243 70.161 68.868 0.084 0.000 0.905 93 T HN -0.048 nan 8.240 nan 0.000 0.516 94 P HA 0.445 nan 4.420 nan 0.000 0.271 94 P C 0.783 178.112 177.300 0.049 0.000 1.220 94 P CA 0.537 63.659 63.100 0.037 0.000 0.768 94 P CB 0.837 32.545 31.700 0.013 0.000 0.848 95 G N 4.102 112.948 108.800 0.077 0.000 2.055 95 G HA2 -0.055 3.905 3.960 0.000 0.000 0.160 95 G HA3 -0.055 3.905 3.960 0.000 0.000 0.160 95 G C -2.929 172.043 174.900 0.120 0.000 1.087 95 G CA -0.520 44.643 45.100 0.105 0.000 1.269 95 G HN 0.476 nan 8.290 nan 0.000 0.461 96 P HA 0.526 nan 4.420 nan 0.000 0.276 96 P C 0.328 177.627 177.300 -0.001 0.000 1.252 96 P CA 1.049 64.166 63.100 0.029 0.000 0.802 96 P CB 1.590 33.298 31.700 0.013 0.000 1.035 97 G N -1.043 107.724 108.800 -0.054 0.000 3.894 97 G HA2 0.091 4.051 3.960 0.000 0.000 0.179 97 G HA3 0.091 4.051 3.960 0.000 0.000 0.179 97 G C 1.085 175.920 174.900 -0.107 0.000 1.083 97 G CA 0.459 45.517 45.100 -0.071 0.000 0.841 97 G HN 0.622 nan 8.290 nan 0.000 0.598 98 G N 1.277 110.003 108.800 -0.123 0.000 2.598 98 G HA2 -0.029 3.931 3.960 0.000 0.000 0.215 98 G HA3 -0.029 3.931 3.960 0.000 0.000 0.215 98 G C 1.514 176.352 174.900 -0.103 0.000 1.131 98 G CA 1.244 46.264 45.100 -0.132 0.000 0.785 98 G HN 0.611 nan 8.290 nan 0.000 0.539 99 Q N -0.182 119.561 119.800 -0.095 0.000 2.472 99 Q HA 0.365 4.706 4.340 0.000 0.000 0.208 99 Q C 2.295 178.231 176.000 -0.106 0.000 0.958 99 Q CA 0.808 56.557 55.803 -0.089 0.000 0.932 99 Q CB -0.129 28.559 28.738 -0.083 0.000 1.007 99 Q HN 0.286 nan 8.270 nan 0.000 0.508 100 A N 1.691 124.440 122.820 -0.120 0.000 1.897 100 A HA 0.079 4.399 4.320 0.000 0.000 0.215 100 A C 2.412 179.938 177.584 -0.097 0.000 1.181 100 A CA 1.333 53.290 52.037 -0.133 0.000 0.620 100 A CB -0.776 18.150 19.000 -0.124 0.000 0.821 100 A HN 0.514 nan 8.150 nan 0.000 0.443 101 A N -0.508 122.265 122.820 -0.078 0.000 1.933 101 A HA -0.039 4.281 4.320 0.000 0.000 0.218 101 A C 2.093 179.647 177.584 -0.051 0.000 1.175 101 A CA 1.691 53.694 52.037 -0.056 0.000 0.628 101 A CB -0.594 18.375 19.000 -0.051 0.000 0.814 101 A HN 0.610 nan 8.150 nan 0.000 0.444 102 L N -0.029 121.160 121.223 -0.057 0.000 2.131 102 L HA -0.124 4.216 4.340 0.000 0.000 0.210 102 L C 2.416 179.255 176.870 -0.051 0.000 1.092 102 L CA 1.798 56.608 54.840 -0.051 0.000 0.759 102 L CB -0.460 41.569 42.059 -0.050 0.000 0.903 102 L HN 0.353 nan 8.230 nan 0.000 0.435 103 R N -0.962 119.500 120.500 -0.063 0.000 2.115 103 R HA 0.012 4.352 4.340 0.000 0.000 0.226 103 R C 2.198 178.469 176.300 -0.048 0.000 1.100 103 R CA 0.981 57.044 56.100 -0.061 0.000 0.980 103 R CB -0.495 29.752 30.300 -0.087 0.000 0.875 103 R HN 0.468 nan 8.270 nan 0.000 0.445 104 A N 1.382 124.174 122.820 -0.046 0.000 1.897 104 A HA -0.078 4.242 4.320 0.000 0.000 0.215 104 A C 2.079 179.649 177.584 -0.024 0.000 1.181 104 A CA 0.859 52.877 52.037 -0.031 0.000 0.620 104 A CB -0.275 18.710 19.000 -0.025 0.000 0.821 104 A HN 0.062 nan 8.150 nan 0.000 0.443 105 L N -0.523 120.683 121.223 -0.028 0.000 2.046 105 L HA -0.152 4.188 4.340 0.000 0.000 0.208 105 L C 2.953 179.806 176.870 -0.028 0.000 1.077 105 L CA 2.064 56.887 54.840 -0.027 0.000 0.747 105 L CB -1.628 40.410 42.059 -0.034 0.000 0.896 105 L HN 0.463 nan 8.230 nan 0.000 0.432 106 A N -0.621 122.180 122.820 -0.032 0.000 2.014 106 A HA -0.157 4.163 4.320 0.000 0.000 0.218 106 A C 2.405 179.975 177.584 -0.023 0.000 1.163 106 A CA 0.952 52.971 52.037 -0.030 0.000 0.652 106 A CB -0.326 18.654 19.000 -0.033 0.000 0.808 106 A HN 0.325 nan 8.150 nan 0.000 0.449 107 R N 0.314 120.802 120.500 -0.021 0.000 2.200 107 R HA 0.033 4.373 4.340 0.000 0.000 0.208 107 R C 1.317 177.611 176.300 -0.010 0.000 1.033 107 R CA 0.735 56.827 56.100 -0.014 0.000 1.000 107 R CB -0.074 30.218 30.300 -0.012 0.000 0.906 107 R HN 0.672 nan 8.270 nan 0.000 0.462 108 S N -1.278 114.416 115.700 -0.011 0.000 2.646 108 S HA 0.222 4.693 4.470 0.000 0.000 0.273 108 S C 1.305 175.900 174.600 -0.008 0.000 1.168 108 S CA -0.384 57.812 58.200 -0.007 0.000 1.013 108 S CB 1.024 64.220 63.200 -0.005 0.000 1.098 108 S HN 0.168 nan 8.310 nan 0.000 0.544 109 G N -0.704 108.093 108.800 -0.005 0.000 2.920 109 G HA2 0.263 4.223 3.960 0.000 0.000 0.208 109 G HA3 0.263 4.223 3.960 0.000 0.000 0.208 109 G C 0.267 175.164 174.900 -0.006 0.000 1.159 109 G CA -0.259 44.838 45.100 -0.004 0.000 0.784 109 G HN 0.499 nan 8.290 nan 0.000 0.535 110 L N 0.588 121.806 121.223 -0.010 0.000 2.399 110 L HA 0.534 4.874 4.340 0.000 0.000 0.266 110 L C 0.412 177.267 176.870 -0.025 0.000 1.114 110 L CA -0.887 53.944 54.840 -0.014 0.000 0.804 110 L CB 0.930 42.981 42.059 -0.014 0.000 1.146 110 L HN -0.027 nan 8.230 nan 0.000 0.451 111 R N 1.188 121.667 120.500 -0.036 0.000 2.828 111 R HA 0.546 4.886 4.340 0.000 0.000 0.264 111 R C -0.940 175.306 176.300 -0.089 0.000 1.022 111 R CA -1.105 54.963 56.100 -0.055 0.000 1.021 111 R CB 2.151 32.419 30.300 -0.053 0.000 1.163 111 R HN 0.369 nan 8.270 nan 0.000 0.494 112 I N 0.403 120.914 120.570 -0.100 0.000 2.385 112 I HA 0.328 4.498 4.170 0.000 0.000 0.294 112 I C 0.890 176.887 176.117 -0.200 0.000 0.988 112 I CA 0.206 61.427 61.300 -0.131 0.000 1.265 112 I CB 1.594 39.543 38.000 -0.085 0.000 1.388 112 I HN 0.760 nan 8.210 nan 0.000 0.480 113 G N 7.305 115.892 108.800 -0.356 0.000 2.641 113 G HA2 0.220 4.180 3.960 0.000 0.000 0.211 113 G HA3 0.220 4.180 3.960 0.000 0.000 0.211 113 G C 0.144 174.954 174.900 -0.151 0.000 1.190 113 G CA -0.083 44.718 45.100 -0.498 0.000 0.842 113 G HN 0.653 nan 8.290 nan 0.000 0.585 114 R N -0.614 119.853 120.500 -0.055 0.000 2.710 114 R HA 0.534 4.874 4.340 0.000 0.000 0.270 114 R C -1.408 174.907 176.300 0.025 0.000 1.021 114 R CA -0.899 55.219 56.100 0.031 0.000 0.889 114 R CB 1.319 31.681 30.300 0.104 0.000 1.243 114 R HN 0.217 nan 8.270 nan 0.000 0.464 115 I N -0.563 120.018 120.570 0.017 0.000 2.362 115 I HA 0.540 4.710 4.170 0.000 0.000 0.289 115 I C -0.907 175.223 176.117 0.021 0.000 0.994 115 I CA -0.607 60.701 61.300 0.012 0.000 1.158 115 I CB 1.502 39.499 38.000 -0.004 0.000 1.315 115 I HN 0.633 nan 8.210 nan 0.000 0.451 116 E N 4.055 124.271 120.200 0.028 0.000 2.256 116 E HA 0.411 4.762 4.350 0.000 0.000 0.267 116 E C -1.438 175.173 176.600 0.019 0.000 0.892 116 E CA -0.535 55.882 56.400 0.028 0.000 0.775 116 E CB 2.801 32.525 29.700 0.040 0.000 1.207 116 E HN 0.661 nan 8.360 nan 0.000 0.420 117 D N 0.921 121.330 120.400 0.015 0.000 2.349 117 D HA 0.348 4.988 4.640 0.000 0.000 0.232 117 D C -1.291 175.019 176.300 0.016 0.000 1.071 117 D CA -0.482 53.524 54.000 0.010 0.000 0.832 117 D CB 0.944 41.746 40.800 0.003 0.000 1.086 117 D HN -0.011 nan 8.370 nan 0.000 0.504 118 V N 4.415 124.341 119.914 0.021 0.000 2.380 118 V HA 0.381 4.501 4.120 0.000 0.000 0.268 118 V C -0.046 176.064 176.094 0.028 0.000 1.008 118 V CA -0.606 61.710 62.300 0.027 0.000 0.823 118 V CB 0.921 32.766 31.823 0.038 0.000 1.053 118 V HN 0.747 nan 8.190 nan 0.000 0.446 119 T N 1.469 116.036 114.554 0.021 0.000 2.907 119 T HA 0.683 5.033 4.350 0.000 0.000 0.292 119 T C -2.754 171.958 174.700 0.021 0.000 1.043 119 T CA -2.066 60.046 62.100 0.020 0.000 1.003 119 T CB 2.145 71.018 68.868 0.008 0.000 1.084 119 T HN 0.347 nan 8.240 nan 0.000 0.483 120 P HA 0.277 nan 4.420 nan 0.000 0.268 120 P C -0.635 176.677 177.300 0.020 0.000 1.485 120 P CA -0.317 62.797 63.100 0.023 0.000 1.102 120 P CB 0.278 31.995 31.700 0.027 0.000 1.501 121 V N 6.597 126.520 119.914 0.016 0.000 2.383 121 V HA 0.376 4.497 4.120 0.000 0.000 0.275 121 V C -1.652 174.451 176.094 0.014 0.000 1.036 121 V CA -1.699 60.610 62.300 0.014 0.000 0.889 121 V CB 0.933 32.763 31.823 0.012 0.000 0.985 121 V HN 0.469 nan 8.190 nan 0.000 0.459 122 P HA 0.369 nan 4.420 nan 0.000 0.282 122 P C 0.697 178.004 177.300 0.012 0.000 1.287 122 P CA -0.331 62.778 63.100 0.014 0.000 0.792 122 P CB 1.470 33.179 31.700 0.015 0.000 1.163 123 S N -1.001 114.705 115.700 0.011 0.000 2.326 123 S HA -0.076 4.394 4.470 0.000 0.000 0.211 123 S C 0.519 175.124 174.600 0.010 0.000 1.031 123 S CA 0.958 59.164 58.200 0.009 0.000 0.985 123 S CB -0.806 62.399 63.200 0.008 0.000 0.961 123 S HN 0.695 nan 8.310 nan 0.000 0.436 124 D N 0.664 121.070 120.400 0.010 0.000 2.256 124 D HA 0.374 5.014 4.640 0.000 0.000 0.250 124 D C -1.110 175.197 176.300 0.012 0.000 1.093 124 D CA 0.156 54.162 54.000 0.010 0.000 0.882 124 D CB 1.312 42.118 40.800 0.009 0.000 1.185 124 D HN 0.155 nan 8.370 nan 0.000 0.437 125 S N 2.280 117.988 115.700 0.013 0.000 2.474 125 S HA 0.533 5.003 4.470 0.000 0.000 0.320 125 S C -0.500 174.110 174.600 0.017 0.000 1.067 125 S CA -0.544 57.666 58.200 0.016 0.000 1.127 125 S CB -0.393 62.817 63.200 0.017 0.000 0.971 125 S HN 0.549 nan 8.310 nan 0.000 0.472 126 T N 1.581 116.145 114.554 0.018 0.000 2.742 126 T HA 0.582 4.932 4.350 0.000 0.000 0.282 126 T C -0.341 174.371 174.700 0.021 0.000 1.025 126 T CA -1.041 61.069 62.100 0.017 0.000 1.020 126 T CB 1.061 69.937 68.868 0.014 0.000 1.317 126 T HN 0.554 nan 8.240 nan 0.000 0.538 127 R N 0.936 121.448 120.500 0.020 0.000 2.457 127 R HA 0.398 4.738 4.340 0.000 0.000 0.284 127 R C 0.157 176.468 176.300 0.018 0.000 1.024 127 R CA -0.861 55.252 56.100 0.022 0.000 1.025 127 R CB 0.672 30.984 30.300 0.020 0.000 1.063 127 R HN 0.751 nan 8.270 nan 0.000 0.493 128 K N 3.743 124.155 120.400 0.020 0.000 2.185 128 K HA 0.207 4.527 4.320 0.000 0.000 0.271 128 K C -1.195 175.414 176.600 0.014 0.000 1.013 128 K CA -0.132 56.166 56.287 0.017 0.000 0.943 128 K CB 1.247 33.758 32.500 0.019 0.000 0.998 128 K HN 0.670 nan 8.250 nan 0.000 0.468 129 K N 0.761 121.168 120.400 0.012 0.000 2.575 129 K HA 0.401 4.721 4.320 0.000 0.000 0.255 129 K C -1.425 175.180 176.600 0.009 0.000 0.953 129 K CA 0.021 56.314 56.287 0.010 0.000 0.840 129 K CB 1.197 33.702 32.500 0.008 0.000 1.303 129 K HN 0.958 nan 8.250 nan 0.000 0.438 130 G N 2.019 110.824 108.800 0.008 0.000 2.599 130 G HA2 0.363 4.324 3.960 0.000 0.000 0.440 130 G HA3 0.363 4.324 3.960 0.000 0.000 0.440 130 G C -0.139 174.766 174.900 0.007 0.000 1.018 130 G CA -0.283 44.821 45.100 0.007 0.000 1.311 130 G HN 1.205 nan 8.290 nan 0.000 0.604 131 G N 0.109 108.913 108.800 0.007 0.000 2.359 131 G HA2 0.519 4.479 3.960 0.000 0.000 0.314 131 G HA3 0.519 4.479 3.960 0.000 0.000 0.314 131 G C -0.340 174.564 174.900 0.007 0.000 1.364 131 G CA -0.480 44.624 45.100 0.007 0.000 0.978 131 G HN 0.723 nan 8.290 nan 0.000 0.615 132 R N -0.395 120.109 120.500 0.007 0.000 2.637 132 R HA 0.636 4.976 4.340 0.000 0.000 0.269 132 R C 0.760 177.064 176.300 0.008 0.000 1.089 132 R CA -0.394 55.710 56.100 0.007 0.000 1.177 132 R CB 1.079 31.382 30.300 0.006 0.000 1.091 132 R HN 0.690 nan 8.270 nan 0.000 0.540 133 R N 0.000 120.505 120.500 0.008 0.000 2.786 133 R HA 0.000 4.340 4.340 0.000 0.000 0.208 133 R CA 0.000 56.105 56.100 0.007 0.000 0.921 133 R CB 0.000 30.305 30.300 0.009 0.000 0.687 133 R HN 0.000 nan 8.270 nan 0.000 0.535