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 2hwj_1_D DATA FIRST_RESID 6 DATA SEQUENCE EPRLSRIAID KLRPTQIAVG FREVELKRKE WRETRXXXXX XFLGNHIVPV DATA SEQUENCE VAGPKDRAYL IDHHHLVLAL SKEGVEHVLT SEVAKFSHLG KDEFWSVXDH DATA SEQUENCE RNLIYPFDAQ GLRRQSGDIP KNIHDLEDDP FRSLAGALRX AGGYAKVIIP DATA SEQUENCE FSEFGWADFL RRRIDRDLLS DSFDDALAEA XKLAKSREAR HLPGWCGVE 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.599 176.600 -0.002 0.000 1.382 6 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 6 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 7 P HA 0.459 nan 4.420 nan 0.000 0.272 7 P C -0.567 176.731 177.300 -0.003 0.000 1.240 7 P CA -0.613 62.485 63.100 -0.003 0.000 0.791 7 P CB 0.714 32.414 31.700 0.000 0.000 0.978 8 R N -0.082 120.415 120.500 -0.005 0.000 2.808 8 R HA 0.581 4.922 4.340 0.001 0.000 0.272 8 R C -1.054 175.242 176.300 -0.006 0.000 0.995 8 R CA -1.125 54.971 56.100 -0.005 0.000 0.917 8 R CB 1.338 31.634 30.300 -0.007 0.000 1.217 8 R HN 0.273 nan 8.270 nan 0.000 0.471 9 L N 1.070 122.289 121.223 -0.007 0.000 2.375 9 L HA 0.520 4.861 4.340 0.001 0.000 0.271 9 L C -0.574 176.289 176.870 -0.010 0.000 1.107 9 L CA 0.661 55.497 54.840 -0.008 0.000 0.806 9 L CB 1.371 43.424 42.059 -0.009 0.000 1.146 9 L HN 0.879 nan 8.230 nan 0.000 0.447 10 S N 3.430 119.125 115.700 -0.010 0.000 2.656 10 S HA 0.693 5.164 4.470 0.001 0.000 0.273 10 S C -0.728 173.865 174.600 -0.013 0.000 1.168 10 S CA -1.157 57.035 58.200 -0.015 0.000 0.817 10 S CB 1.502 64.694 63.200 -0.013 0.000 1.146 10 S HN 0.619 nan 8.310 nan 0.000 0.475 11 R N 0.310 120.796 120.500 -0.023 0.000 2.720 11 R HA 0.734 5.075 4.340 0.001 0.000 0.272 11 R C -0.672 175.635 176.300 0.012 0.000 0.991 11 R CA -0.858 55.235 56.100 -0.012 0.000 1.010 11 R CB 1.342 31.607 30.300 -0.059 0.000 1.141 11 R HN 0.798 nan 8.270 nan 0.000 0.494 12 I N -1.763 118.841 120.570 0.058 0.000 3.074 12 I HA 0.545 4.716 4.170 0.001 0.000 0.310 12 I C -0.603 175.613 176.117 0.164 0.000 1.153 12 I CA -1.215 60.138 61.300 0.089 0.000 0.993 12 I CB 1.803 39.821 38.000 0.029 0.000 1.237 12 I HN 0.605 nan 8.210 nan 0.000 0.443 13 A N 2.680 125.588 122.820 0.148 0.000 2.488 13 A HA 0.320 4.641 4.320 0.001 0.000 0.249 13 A C 0.933 178.493 177.584 -0.040 0.000 1.083 13 A CA -0.195 51.842 52.037 0.001 0.000 0.768 13 A CB 0.037 19.015 19.000 -0.036 0.000 1.017 13 A HN 0.896 nan 8.150 nan 0.000 0.496 14 I N 0.956 121.475 120.570 -0.084 0.000 2.493 14 I HA -0.139 4.031 4.170 0.001 0.000 0.254 14 I C 1.185 177.270 176.117 -0.053 0.000 1.160 14 I CA 2.139 63.398 61.300 -0.069 0.000 1.445 14 I CB -0.509 37.439 38.000 -0.086 0.000 1.086 14 I HN 0.614 nan 8.210 nan 0.000 0.433 15 D N 1.584 121.949 120.400 -0.058 0.000 2.116 15 D HA -0.213 4.428 4.640 0.001 0.000 0.193 15 D C 1.786 178.076 176.300 -0.017 0.000 0.998 15 D CA 1.464 55.446 54.000 -0.030 0.000 0.836 15 D CB -0.663 40.103 40.800 -0.056 0.000 0.951 15 D HN 0.380 nan 8.370 nan 0.000 0.449 16 K N 0.124 120.505 120.400 -0.032 0.000 2.362 16 K HA 0.049 4.370 4.320 0.001 0.000 0.200 16 K C 0.900 177.458 176.600 -0.070 0.000 1.046 16 K CA -0.059 56.205 56.287 -0.039 0.000 0.952 16 K CB -0.225 32.258 32.500 -0.028 0.000 0.753 16 K HN 0.303 nan 8.250 nan 0.000 0.466 17 L N 2.716 123.898 121.223 -0.068 0.000 2.462 17 L HA 0.011 4.352 4.340 0.001 0.000 0.272 17 L C 0.510 177.310 176.870 -0.117 0.000 1.166 17 L CA 0.022 54.803 54.840 -0.098 0.000 0.880 17 L CB 0.397 42.412 42.059 -0.074 0.000 1.142 17 L HN -0.032 nan 8.230 nan 0.000 0.473 18 R N 5.942 126.301 120.500 -0.236 0.000 2.265 18 R HA 0.296 4.637 4.340 0.001 0.000 0.314 18 R C -2.066 174.268 176.300 0.057 0.000 1.053 18 R CA -1.709 54.295 56.100 -0.161 0.000 0.931 18 R CB 0.997 31.034 30.300 -0.438 0.000 1.024 18 R HN 0.383 nan 8.270 nan 0.000 0.457 19 P HA -0.043 nan 4.420 nan 0.000 0.277 19 P C 0.286 177.945 177.300 0.598 0.000 1.269 19 P CA 0.249 63.576 63.100 0.378 0.000 0.840 19 P CB 0.555 32.445 31.700 0.317 0.000 1.156 20 T N -3.974 110.966 114.554 0.644 0.000 3.419 20 T HA 0.050 4.401 4.350 0.001 0.000 0.291 20 T C -0.022 174.825 174.700 0.245 0.000 0.865 20 T CA -0.166 62.233 62.100 0.498 0.000 0.861 20 T CB 0.023 69.222 68.868 0.552 0.000 1.229 20 T HN 0.616 nan 8.240 nan 0.000 0.727 21 Q N -0.417 119.464 119.800 0.135 0.000 2.683 21 Q HA 0.663 5.004 4.340 0.001 0.000 0.302 21 Q C 0.044 176.094 176.000 0.084 0.000 1.042 21 Q CA -0.850 54.975 55.803 0.037 0.000 0.773 21 Q CB 1.288 30.004 28.738 -0.037 0.000 1.508 21 Q HN 0.137 nan 8.270 nan 0.000 0.459 22 I N -0.447 120.155 120.570 0.052 0.000 3.445 22 I HA 0.318 4.489 4.170 0.001 0.000 0.288 22 I C 0.495 176.693 176.117 0.135 0.000 1.198 22 I CA 0.349 61.687 61.300 0.063 0.000 1.417 22 I CB 0.974 38.968 38.000 -0.011 0.000 1.205 22 I HN 0.685 nan 8.210 nan 0.000 0.448 23 A N 1.012 123.953 122.820 0.202 0.000 2.374 23 A HA 0.730 5.050 4.320 0.001 0.000 0.317 23 A C -0.647 177.171 177.584 0.391 0.000 1.094 23 A CA -0.409 51.809 52.037 0.302 0.000 0.765 23 A CB 1.542 20.746 19.000 0.339 0.000 1.268 23 A HN 0.004 nan 8.150 nan 0.000 0.438 24 V N -1.250 118.855 119.914 0.319 0.000 3.126 24 V HA 0.957 5.078 4.120 0.001 0.000 0.314 24 V C 0.296 176.660 176.094 0.450 0.000 1.138 24 V CA -0.374 62.033 62.300 0.178 0.000 1.034 24 V CB 1.521 33.284 31.823 -0.100 0.000 1.075 24 V HN 1.476 nan 8.190 nan 0.000 0.442 25 G N 0.029 109.217 108.800 0.647 0.000 2.350 25 G HA2 0.454 4.415 3.960 0.001 0.000 0.306 25 G HA3 0.454 4.415 3.960 0.001 0.000 0.306 25 G C 0.004 175.204 174.900 0.500 0.000 1.094 25 G CA -0.335 45.042 45.100 0.461 0.000 0.953 25 G HN 0.744 nan 8.290 nan 0.000 0.420 26 F N 1.138 121.174 119.950 0.143 0.000 2.161 26 F HA -0.117 4.411 4.527 0.001 0.000 0.300 26 F C 2.880 178.706 175.800 0.042 0.000 1.089 26 F CA 0.644 58.699 58.000 0.092 0.000 1.282 26 F CB 0.241 39.281 39.000 0.066 0.000 1.010 26 F HN 0.416 nan 8.300 nan 0.000 0.485 27 R N 0.834 121.446 120.500 0.186 0.000 2.096 27 R HA -0.206 4.134 4.340 0.001 0.000 0.235 27 R C 2.057 178.339 176.300 -0.031 0.000 1.127 27 R CA 1.743 57.840 56.100 -0.006 0.000 0.968 27 R CB -0.373 29.827 30.300 -0.166 0.000 0.861 27 R HN 0.368 nan 8.270 nan 0.000 0.440 28 E N -0.360 119.852 120.200 0.019 0.000 2.107 28 E HA -0.113 4.238 4.350 0.001 0.000 0.191 28 E C 1.877 178.484 176.600 0.012 0.000 0.982 28 E CA 0.989 57.370 56.400 -0.033 0.000 0.809 28 E CB 0.228 29.825 29.700 -0.173 0.000 0.756 28 E HN 0.125 nan 8.360 nan 0.000 0.459 29 V N 1.796 121.753 119.914 0.071 0.000 2.427 29 V HA -0.208 3.913 4.120 0.001 0.000 0.248 29 V C 2.175 178.239 176.094 -0.050 0.000 1.051 29 V CA 1.704 64.001 62.300 -0.005 0.000 1.048 29 V CB -0.462 31.286 31.823 -0.125 0.000 0.666 29 V HN 0.247 nan 8.190 nan 0.000 0.456 30 E N 0.165 120.339 120.200 -0.045 0.000 2.110 30 E HA -0.150 4.201 4.350 0.001 0.000 0.193 30 E C 2.261 178.846 176.600 -0.025 0.000 0.988 30 E CA 1.016 57.393 56.400 -0.038 0.000 0.804 30 E CB -0.295 29.387 29.700 -0.029 0.000 0.745 30 E HN 0.488 nan 8.360 nan 0.000 0.458 31 L N 0.849 122.052 121.223 -0.033 0.000 1.976 31 L HA -0.178 4.162 4.340 0.001 0.000 0.209 31 L C 2.392 179.268 176.870 0.009 0.000 1.071 31 L CA 1.396 56.221 54.840 -0.025 0.000 0.746 31 L CB -0.521 41.511 42.059 -0.046 0.000 0.890 31 L HN 0.106 nan 8.230 nan 0.000 0.432 32 K N -0.371 120.035 120.400 0.010 0.000 2.286 32 K HA -0.183 4.137 4.320 0.001 0.000 0.203 32 K C 2.130 178.778 176.600 0.081 0.000 1.045 32 K CA 0.966 57.277 56.287 0.039 0.000 0.935 32 K CB -0.095 32.414 32.500 0.015 0.000 0.737 32 K HN 0.359 nan 8.250 nan 0.000 0.460 33 R N 0.953 121.485 120.500 0.054 0.000 2.055 33 R HA -0.035 4.306 4.340 0.001 0.000 0.226 33 R C 2.178 178.586 176.300 0.180 0.000 1.135 33 R CA 1.051 57.214 56.100 0.106 0.000 0.959 33 R CB -0.149 30.171 30.300 0.032 0.000 0.854 33 R HN 0.144 nan 8.270 nan 0.000 0.431 34 K N 0.951 121.407 120.400 0.093 0.000 2.032 34 K HA -0.162 4.158 4.320 0.001 0.000 0.209 34 K C 2.074 178.715 176.600 0.068 0.000 1.048 34 K CA 1.544 57.871 56.287 0.066 0.000 0.927 34 K CB -0.041 32.473 32.500 0.024 0.000 0.712 34 K HN 0.281 nan 8.250 nan 0.000 0.441 35 E N 0.404 120.651 120.200 0.078 0.000 2.012 35 E HA -0.242 4.108 4.350 0.001 0.000 0.197 35 E C 1.801 178.470 176.600 0.114 0.000 1.007 35 E CA 1.247 57.693 56.400 0.076 0.000 0.816 35 E CB -0.438 29.305 29.700 0.072 0.000 0.762 35 E HN 0.511 nan 8.360 nan 0.000 0.451 36 W N 2.541 123.839 121.300 -0.002 0.000 2.303 36 W HA -0.269 4.392 4.660 0.001 0.000 0.287 36 W C 1.691 178.217 176.519 0.011 0.000 1.213 36 W CA 1.441 58.791 57.345 0.008 0.000 1.203 36 W CB -0.268 29.183 29.460 -0.016 0.000 1.136 36 W HN -0.012 nan 8.180 nan 0.000 0.547 37 R N 1.190 121.634 120.500 -0.094 0.000 2.355 37 R HA -0.166 4.174 4.340 0.001 0.000 0.219 37 R C 0.240 176.363 176.300 -0.296 0.000 1.107 37 R CA 1.472 57.456 56.100 -0.194 0.000 1.021 37 R CB -0.305 29.991 30.300 -0.006 0.000 0.852 37 R HN 0.127 nan 8.270 nan 0.000 0.475 38 E N -1.682 118.340 120.200 -0.297 0.000 4.120 38 E HA 0.199 4.549 4.350 0.001 0.000 0.202 38 E C -1.225 175.237 176.600 -0.230 0.000 1.067 38 E CA -0.107 56.158 56.400 -0.225 0.000 1.424 38 E CB 1.454 31.081 29.700 -0.123 0.000 1.164 38 E HN -0.089 nan 8.360 nan 0.000 0.439 39 T N -0.276 114.067 114.554 -0.351 0.000 3.583 39 T HA 0.690 5.041 4.350 0.001 0.000 0.266 39 T C -0.045 174.500 174.700 -0.257 0.000 1.296 39 T CA -0.454 61.491 62.100 -0.259 0.000 1.668 39 T CB 0.291 69.045 68.868 -0.190 0.000 0.832 39 T HN 0.300 nan 8.240 nan 0.000 0.649 48 L N 1.915 123.133 121.223 -0.009 0.000 2.588 48 L HA -0.066 4.275 4.340 0.001 0.000 0.229 48 L C 1.522 178.376 176.870 -0.028 0.000 1.158 48 L CA 2.887 57.717 54.840 -0.016 0.000 0.803 48 L CB -0.110 41.941 42.059 -0.014 0.000 0.926 48 L HN 1.513 nan 8.230 nan 0.000 0.450 49 G N -2.499 106.277 108.800 -0.040 0.000 4.731 49 G HA2 -0.057 3.903 3.960 0.001 0.000 0.219 49 G HA3 -0.057 3.903 3.960 0.001 0.000 0.219 49 G C -0.010 174.806 174.900 -0.140 0.000 0.668 49 G CA -0.540 44.517 45.100 -0.072 0.000 0.964 49 G HN 0.160 nan 8.290 nan 0.000 0.679 50 N N 0.643 119.276 118.700 -0.112 0.000 2.292 50 N HA 0.406 5.147 4.740 0.001 0.000 0.278 50 N C -0.155 175.159 175.510 -0.327 0.000 1.289 50 N CA 0.092 53.041 53.050 -0.168 0.000 0.934 50 N CB 0.135 38.644 38.487 0.036 0.000 1.069 50 N HN 0.362 nan 8.380 nan 0.000 0.513 51 H N -0.900 118.200 119.070 0.049 0.000 2.458 51 H HA 0.519 5.076 4.556 0.001 0.000 0.330 51 H C -0.453 174.860 175.328 -0.026 0.000 1.111 51 H CA -0.464 55.589 56.048 0.007 0.000 1.245 51 H CB 0.646 30.405 29.762 -0.004 0.000 1.456 51 H HN 0.273 nan 8.280 nan 0.000 0.488 52 I N 1.927 122.525 120.570 0.047 0.000 2.493 52 I HA 0.495 4.665 4.170 0.001 0.000 0.298 52 I C -0.571 175.509 176.117 -0.062 0.000 0.998 52 I CA -1.040 60.259 61.300 -0.002 0.000 1.137 52 I CB 1.840 39.833 38.000 -0.011 0.000 1.310 52 I HN 0.270 nan 8.210 nan 0.000 0.445 53 V N 5.923 125.794 119.914 -0.073 0.000 2.841 53 V HA 0.592 4.712 4.120 0.001 0.000 0.310 53 V C -2.476 173.592 176.094 -0.044 0.000 1.090 53 V CA -1.946 60.267 62.300 -0.145 0.000 0.930 53 V CB 3.165 34.906 31.823 -0.136 0.000 1.014 53 V HN 0.600 nan 8.190 nan 0.000 0.425 54 P HA 0.404 nan 4.420 nan 0.000 0.286 54 P C -1.213 176.149 177.300 0.102 0.000 1.269 54 P CA -0.050 63.090 63.100 0.067 0.000 0.787 54 P CB 1.741 33.513 31.700 0.119 0.000 0.920 55 V N 4.090 124.056 119.914 0.087 0.000 2.971 55 V HA 0.343 4.463 4.120 0.001 0.000 0.309 55 V C -0.612 175.545 176.094 0.105 0.000 1.130 55 V CA -0.947 61.419 62.300 0.112 0.000 0.964 55 V CB 3.008 34.874 31.823 0.071 0.000 1.029 55 V HN 0.197 nan 8.190 nan 0.000 0.427 56 V N 3.979 123.994 119.914 0.169 0.000 2.483 56 V HA 0.726 4.847 4.120 0.001 0.000 0.295 56 V C 0.442 176.629 176.094 0.153 0.000 1.035 56 V CA -0.340 62.035 62.300 0.125 0.000 0.896 56 V CB 1.773 33.737 31.823 0.236 0.000 0.986 56 V HN 1.046 nan 8.190 nan 0.000 0.447 57 A N 3.865 126.706 122.820 0.035 0.000 2.309 57 A HA 0.740 5.061 4.320 0.001 0.000 0.290 57 A C 0.561 178.181 177.584 0.060 0.000 1.206 57 A CA 0.319 52.387 52.037 0.052 0.000 0.850 57 A CB 0.348 19.348 19.000 -0.000 0.000 1.118 57 A HN 1.034 nan 8.150 nan 0.000 0.523 58 G N 1.892 110.726 108.800 0.057 0.000 2.642 58 G HA2 0.676 4.637 3.960 0.001 0.000 0.291 58 G HA3 0.676 4.637 3.960 0.001 0.000 0.291 58 G C -3.013 171.697 174.900 -0.317 0.000 1.345 58 G CA -1.759 43.148 45.100 -0.321 0.000 1.043 58 G HN 0.503 nan 8.290 nan 0.000 0.528 59 P HA 0.246 nan 4.420 nan 0.000 0.274 59 P C -0.324 176.878 177.300 -0.163 0.000 1.237 59 P CA -0.246 62.679 63.100 -0.293 0.000 0.793 59 P CB 0.942 32.445 31.700 -0.328 0.000 0.977 60 K N 0.529 120.880 120.400 -0.082 0.000 1.614 60 K HA -0.152 4.169 4.320 0.001 0.000 0.598 60 K C 0.095 176.676 176.600 -0.032 0.000 1.905 60 K CA 1.004 57.268 56.287 -0.038 0.000 0.893 60 K CB -2.066 30.419 32.500 -0.024 0.000 1.564 60 K HN 0.491 nan 8.250 nan 0.000 0.601 61 D N 1.280 121.666 120.400 -0.022 0.000 2.342 61 D HA 0.025 4.666 4.640 0.001 0.000 0.221 61 D C 0.151 176.435 176.300 -0.026 0.000 1.101 61 D CA 0.072 54.061 54.000 -0.019 0.000 0.837 61 D CB 0.159 40.951 40.800 -0.013 0.000 0.938 61 D HN 0.094 nan 8.370 nan 0.000 0.508 62 R N 1.176 121.656 120.500 -0.035 0.000 2.623 62 R HA 0.391 4.731 4.340 0.001 0.000 0.271 62 R C 0.187 176.439 176.300 -0.079 0.000 1.043 62 R CA -0.177 55.867 56.100 -0.093 0.000 1.083 62 R CB 0.119 30.348 30.300 -0.118 0.000 0.974 62 R HN -0.035 nan 8.270 nan 0.000 0.436 63 A N 3.558 126.253 122.820 -0.208 0.000 2.331 63 A HA 0.597 4.917 4.320 0.001 0.000 0.320 63 A C -1.330 176.107 177.584 -0.245 0.000 1.138 63 A CA -0.598 51.386 52.037 -0.089 0.000 0.790 63 A CB 0.705 19.680 19.000 -0.042 0.000 1.206 63 A HN 0.595 nan 8.150 nan 0.000 0.470 64 Y N 1.804 122.160 120.300 0.092 0.000 2.328 64 Y HA 0.446 4.997 4.550 0.001 0.000 0.337 64 Y C 0.027 176.036 175.900 0.182 0.000 0.966 64 Y CA -0.795 57.407 58.100 0.171 0.000 1.136 64 Y CB 1.755 40.371 38.460 0.260 0.000 1.170 64 Y HN 0.628 nan 8.280 nan 0.000 0.470 65 L N 4.664 126.050 121.223 0.271 0.000 2.410 65 L HA 0.143 4.484 4.340 0.001 0.000 0.273 65 L C 0.248 177.381 176.870 0.439 0.000 1.144 65 L CA 0.555 55.532 54.840 0.227 0.000 0.863 65 L CB 0.177 42.208 42.059 -0.047 0.000 1.140 65 L HN 0.682 nan 8.230 nan 0.000 0.463 66 I N 2.975 123.759 120.570 0.357 0.000 2.628 66 I HA 0.151 4.322 4.170 0.001 0.000 0.255 66 I C 0.863 177.207 176.117 0.378 0.000 1.119 66 I CA 0.658 62.172 61.300 0.356 0.000 1.448 66 I CB -0.609 37.545 38.000 0.256 0.000 1.133 66 I HN 0.704 nan 8.210 nan 0.000 0.438 67 D N -1.999 118.665 120.400 0.440 0.000 2.898 67 D HA 0.337 4.978 4.640 0.001 0.000 0.266 67 D C -0.236 176.405 176.300 0.569 0.000 1.173 67 D CA -0.325 53.917 54.000 0.403 0.000 1.078 67 D CB 0.792 41.647 40.800 0.090 0.000 1.326 67 D HN 0.092 nan 8.370 nan 0.000 0.622 68 H N -0.113 119.139 119.070 0.304 0.000 2.880 68 H HA -0.150 4.407 4.556 0.001 0.000 0.304 68 H C 0.575 176.052 175.328 0.249 0.000 1.259 68 H CA 0.676 56.866 56.048 0.236 0.000 1.153 68 H CB -1.578 28.267 29.762 0.138 0.000 1.395 68 H HN 0.528 nan 8.280 nan 0.000 0.420 69 H N -0.207 118.968 119.070 0.176 0.000 2.343 69 H HA -0.063 4.494 4.556 0.001 0.000 0.303 69 H C 1.935 177.279 175.328 0.025 0.000 1.068 69 H CA 0.769 56.869 56.048 0.086 0.000 1.359 69 H CB 0.272 30.075 29.762 0.070 0.000 1.402 69 H HN 0.536 nan 8.280 nan 0.000 0.515 70 H N 0.607 119.813 119.070 0.228 0.000 2.330 70 H HA -0.186 4.371 4.556 0.001 0.000 0.290 70 H C 2.523 177.872 175.328 0.035 0.000 1.111 70 H CA 1.711 57.824 56.048 0.109 0.000 1.226 70 H CB -0.467 29.346 29.762 0.085 0.000 1.355 70 H HN 0.253 nan 8.280 nan 0.000 0.485 71 L N 0.913 122.239 121.223 0.172 0.000 2.027 71 L HA -0.112 4.228 4.340 0.001 0.000 0.206 71 L C 2.481 179.302 176.870 -0.082 0.000 1.074 71 L CA 1.146 56.005 54.840 0.033 0.000 0.745 71 L CB -0.605 41.492 42.059 0.063 0.000 0.898 71 L HN -0.005 nan 8.230 nan 0.000 0.433 72 V N -0.360 119.521 119.914 -0.056 0.000 2.490 72 V HA -0.232 3.889 4.120 0.001 0.000 0.250 72 V C 2.510 178.524 176.094 -0.134 0.000 1.061 72 V CA 1.474 63.700 62.300 -0.124 0.000 1.064 72 V CB -0.948 30.806 31.823 -0.116 0.000 0.670 72 V HN 0.501 nan 8.190 nan 0.000 0.461 73 L N 1.379 122.545 121.223 -0.094 0.000 1.994 73 L HA -0.098 4.243 4.340 0.001 0.000 0.208 73 L C 2.559 179.333 176.870 -0.161 0.000 1.071 73 L CA 2.335 57.109 54.840 -0.110 0.000 0.745 73 L CB -1.259 40.739 42.059 -0.101 0.000 0.892 73 L HN 0.224 nan 8.230 nan 0.000 0.431 74 A N -0.286 122.433 122.820 -0.168 0.000 1.884 74 A HA -0.240 4.080 4.320 0.001 0.000 0.219 74 A C 2.176 179.555 177.584 -0.341 0.000 1.197 74 A CA 2.216 54.122 52.037 -0.218 0.000 0.637 74 A CB -1.035 17.855 19.000 -0.183 0.000 0.827 74 A HN 0.450 nan 8.150 nan 0.000 0.450 75 L N -0.353 120.615 121.223 -0.425 0.000 1.956 75 L HA -0.190 4.150 4.340 0.001 0.000 0.216 75 L C 2.824 179.499 176.870 -0.324 0.000 1.073 75 L CA 2.331 56.853 54.840 -0.529 0.000 0.762 75 L CB -1.718 40.059 42.059 -0.471 0.000 0.889 75 L HN 0.513 nan 8.230 nan 0.000 0.433 76 S N -0.623 114.944 115.700 -0.222 0.000 2.393 76 S HA -0.303 4.168 4.470 0.001 0.000 0.234 76 S C 1.915 176.437 174.600 -0.129 0.000 1.064 76 S CA 2.101 60.212 58.200 -0.148 0.000 1.088 76 S CB -0.122 63.017 63.200 -0.102 0.000 0.939 76 S HN 0.345 nan 8.310 nan 0.000 0.448 77 K N 0.243 120.560 120.400 -0.138 0.000 2.525 77 K HA 0.096 4.417 4.320 0.001 0.000 0.192 77 K C 0.800 177.354 176.600 -0.078 0.000 1.029 77 K CA 0.558 56.785 56.287 -0.100 0.000 1.029 77 K CB 0.226 32.660 32.500 -0.110 0.000 0.814 77 K HN 0.294 nan 8.250 nan 0.000 0.503 78 E N -0.453 119.681 120.200 -0.109 0.000 2.569 78 E HA 0.115 4.465 4.350 0.001 0.000 0.205 78 E C 0.391 176.994 176.600 0.004 0.000 1.006 78 E CA 0.074 56.467 56.400 -0.013 0.000 0.985 78 E CB 0.926 30.646 29.700 0.033 0.000 1.060 78 E HN 0.331 nan 8.360 nan 0.000 0.460 79 G N 1.264 110.037 108.800 -0.045 0.000 2.225 79 G HA2 -0.297 3.664 3.960 0.001 0.000 0.267 79 G HA3 -0.297 3.664 3.960 0.001 0.000 0.267 79 G C 0.464 175.339 174.900 -0.042 0.000 1.024 79 G CA 0.473 45.551 45.100 -0.037 0.000 0.784 79 G HN 0.217 nan 8.290 nan 0.000 0.507 80 V N 0.185 120.047 119.914 -0.087 0.000 2.583 80 V HA 0.339 4.460 4.120 0.001 0.000 0.287 80 V C 1.405 177.427 176.094 -0.119 0.000 1.051 80 V CA 0.785 63.036 62.300 -0.081 0.000 1.010 80 V CB 1.743 33.482 31.823 -0.139 0.000 0.988 80 V HN 0.552 nan 8.190 nan 0.000 0.478 81 E N 3.123 123.247 120.200 -0.127 0.000 2.244 81 E HA 0.071 4.422 4.350 0.001 0.000 0.196 81 E C -0.029 176.328 176.600 -0.406 0.000 0.939 81 E CA 0.166 56.394 56.400 -0.287 0.000 0.884 81 E CB 0.401 29.890 29.700 -0.351 0.000 0.850 81 E HN 0.885 nan 8.360 nan 0.000 0.481 82 H N -1.045 118.012 119.070 -0.022 0.000 2.797 82 H HA 0.603 5.160 4.556 0.001 0.000 0.362 82 H C -1.301 174.014 175.328 -0.022 0.000 1.183 82 H CA -0.838 55.198 56.048 -0.021 0.000 1.197 82 H CB 2.493 32.251 29.762 -0.007 0.000 1.835 82 H HN -0.049 nan 8.280 nan 0.000 0.567 83 V N 1.942 121.932 119.914 0.125 0.000 3.012 83 V HA 0.332 4.453 4.120 0.001 0.000 0.307 83 V C -1.115 175.009 176.094 0.049 0.000 1.166 83 V CA -0.807 61.531 62.300 0.064 0.000 0.974 83 V CB 1.750 33.575 31.823 0.004 0.000 1.040 83 V HN 0.572 nan 8.190 nan 0.000 0.428 84 L N 4.595 125.844 121.223 0.044 0.000 2.464 84 L HA 0.662 5.003 4.340 0.001 0.000 0.264 84 L C 0.337 177.213 176.870 0.009 0.000 1.199 84 L CA 0.468 55.321 54.840 0.021 0.000 0.818 84 L CB 1.249 43.319 42.059 0.017 0.000 1.102 84 L HN 0.923 nan 8.230 nan 0.000 0.473 85 T N -1.932 112.623 114.554 0.003 0.000 2.942 85 T HA 0.368 4.718 4.350 0.001 0.000 0.327 85 T C -0.820 173.881 174.700 0.002 0.000 1.360 85 T CA -0.791 61.309 62.100 0.000 0.000 1.055 85 T CB 1.671 70.542 68.868 0.005 0.000 1.261 85 T HN 0.393 nan 8.240 nan 0.000 0.485 86 S N 1.118 116.821 115.700 0.005 0.000 2.566 86 S HA 0.383 4.853 4.470 0.001 0.000 0.324 86 S C -0.273 174.333 174.600 0.011 0.000 1.081 86 S CA -0.646 57.558 58.200 0.006 0.000 1.105 86 S CB 0.565 63.769 63.200 0.007 0.000 0.981 86 S HN 0.893 nan 8.310 nan 0.000 0.464 87 E N 4.138 124.341 120.200 0.004 0.000 2.220 87 E HA 0.144 4.495 4.350 0.001 0.000 0.272 87 E C 0.858 177.451 176.600 -0.012 0.000 1.099 87 E CA -0.333 56.066 56.400 -0.001 0.000 0.907 87 E CB 0.574 30.267 29.700 -0.011 0.000 1.022 87 E HN 0.540 nan 8.360 nan 0.000 0.428 88 V N 1.733 121.641 119.914 -0.010 0.000 3.660 88 V HA 0.532 4.653 4.120 0.001 0.000 0.276 88 V C 0.317 176.368 176.094 -0.072 0.000 1.317 88 V CA 0.529 62.819 62.300 -0.018 0.000 1.097 88 V CB -0.047 31.786 31.823 0.017 0.000 0.863 88 V HN 0.596 nan 8.190 nan 0.000 0.438 89 A N 0.104 122.833 122.820 -0.151 0.000 2.574 89 A HA 0.743 5.063 4.320 0.001 0.000 0.297 89 A C -0.887 176.417 177.584 -0.466 0.000 1.062 89 A CA -0.780 51.039 52.037 -0.362 0.000 0.686 89 A CB 1.762 20.428 19.000 -0.556 0.000 1.285 89 A HN 0.225 nan 8.150 nan 0.000 0.403 90 K N 1.417 121.529 120.400 -0.480 0.000 2.449 90 K HA 0.586 4.907 4.320 0.001 0.000 0.257 90 K C -1.495 174.981 176.600 -0.208 0.000 0.989 90 K CA -0.234 55.896 56.287 -0.262 0.000 0.916 90 K CB 0.320 32.784 32.500 -0.060 0.000 1.136 90 K HN 0.509 nan 8.250 nan 0.000 0.439 91 F N 1.498 121.500 119.950 0.086 0.000 2.855 91 F HA 0.139 4.666 4.527 0.001 0.000 0.317 91 F C 0.991 176.708 175.800 -0.138 0.000 1.169 91 F CA -0.581 57.406 58.000 -0.022 0.000 1.299 91 F CB 0.586 39.645 39.000 0.099 0.000 0.962 91 F HN 0.377 nan 8.300 nan 0.000 0.506 92 S N -1.148 114.612 115.700 0.100 0.000 2.607 92 S HA -0.096 4.375 4.470 0.001 0.000 0.224 92 S C 1.471 176.096 174.600 0.042 0.000 0.969 92 S CA 0.430 58.646 58.200 0.027 0.000 0.927 92 S CB -0.912 62.310 63.200 0.038 0.000 0.772 92 S HN 0.579 nan 8.310 nan 0.000 0.533 93 H N 0.394 119.510 119.070 0.076 0.000 2.551 93 H HA 0.405 4.962 4.556 0.001 0.000 0.271 93 H C 0.236 175.593 175.328 0.048 0.000 0.984 93 H CA -0.493 55.586 56.048 0.052 0.000 1.164 93 H CB -0.306 29.489 29.762 0.054 0.000 1.437 93 H HN 0.328 nan 8.280 nan 0.000 0.550 94 L N 1.527 122.591 121.223 -0.265 0.000 2.357 94 L HA 0.416 4.757 4.340 0.001 0.000 0.273 94 L C 1.162 177.993 176.870 -0.064 0.000 1.080 94 L CA -0.674 54.074 54.840 -0.155 0.000 0.803 94 L CB 1.358 43.316 42.059 -0.168 0.000 1.174 94 L HN 0.165 nan 8.230 nan 0.000 0.443 95 G N 1.063 109.849 108.800 -0.024 0.000 2.699 95 G HA2 0.058 4.019 3.960 0.001 0.000 0.246 95 G HA3 0.058 4.019 3.960 0.001 0.000 0.246 95 G C 0.545 175.451 174.900 0.010 0.000 1.219 95 G CA -0.304 44.795 45.100 -0.002 0.000 0.866 95 G HN 0.710 nan 8.290 nan 0.000 0.572 96 K N -0.718 119.704 120.400 0.036 0.000 2.057 96 K HA -0.033 4.287 4.320 0.001 0.000 0.206 96 K C 2.095 178.809 176.600 0.190 0.000 1.050 96 K CA 1.245 57.584 56.287 0.086 0.000 0.935 96 K CB -0.035 32.552 32.500 0.146 0.000 0.715 96 K HN 0.446 nan 8.250 nan 0.000 0.439 97 D N 0.446 120.943 120.400 0.162 0.000 2.117 97 D HA -0.168 4.473 4.640 0.001 0.000 0.197 97 D C 1.796 178.174 176.300 0.130 0.000 0.987 97 D CA 1.017 55.126 54.000 0.181 0.000 0.829 97 D CB 0.159 41.021 40.800 0.104 0.000 0.961 97 D HN 0.255 nan 8.370 nan 0.000 0.460 98 E N -0.918 119.317 120.200 0.060 0.000 2.072 98 E HA -0.171 4.179 4.350 0.001 0.000 0.191 98 E C 2.072 178.636 176.600 -0.061 0.000 0.985 98 E CA 0.481 56.876 56.400 -0.008 0.000 0.801 98 E CB -0.256 29.425 29.700 -0.032 0.000 0.750 98 E HN 0.238 nan 8.360 nan 0.000 0.452 99 F N -0.200 119.609 119.950 -0.235 0.000 2.120 99 F HA -0.221 4.307 4.527 0.001 0.000 0.300 99 F C 1.482 177.007 175.800 -0.458 0.000 1.095 99 F CA 1.834 59.580 58.000 -0.422 0.000 1.249 99 F CB -0.409 38.273 39.000 -0.530 0.000 0.995 99 F HN 0.113 nan 8.300 nan 0.000 0.480 100 W N 0.026 121.216 121.300 -0.184 0.000 2.388 100 W HA -0.128 4.533 4.660 0.001 0.000 0.294 100 W C 3.092 179.438 176.519 -0.289 0.000 1.212 100 W CA 1.424 58.587 57.345 -0.304 0.000 1.271 100 W CB -0.934 28.468 29.460 -0.096 0.000 1.126 100 W HN 0.139 nan 8.180 nan 0.000 0.535 101 S N 0.072 115.778 115.700 0.009 0.000 2.368 101 S HA -0.097 4.374 4.470 0.001 0.000 0.224 101 S C 1.131 175.698 174.600 -0.055 0.000 1.029 101 S CA 0.917 59.121 58.200 0.006 0.000 0.988 101 S CB -0.793 62.421 63.200 0.024 0.000 0.838 101 S HN -0.121 nan 8.310 nan 0.000 0.462 105 H N -0.053 118.983 119.070 -0.056 0.000 2.482 105 H HA 0.366 4.923 4.556 0.001 0.000 0.286 105 H C 1.321 176.645 175.328 -0.006 0.000 1.017 105 H CA 1.109 57.135 56.048 -0.036 0.000 1.322 105 H CB 0.458 30.177 29.762 -0.072 0.000 1.426 105 H HN -0.148 nan 8.280 nan 0.000 0.546 106 R N 0.301 120.871 120.500 0.116 0.000 2.359 106 R HA 0.088 4.429 4.340 0.001 0.000 0.231 106 R C -0.242 176.138 176.300 0.134 0.000 0.913 106 R CA 0.022 56.190 56.100 0.114 0.000 1.075 106 R CB 0.347 30.708 30.300 0.103 0.000 1.087 106 R HN 0.274 nan 8.270 nan 0.000 0.515 107 N N 1.024 119.810 118.700 0.143 0.000 2.705 107 N HA -0.202 4.539 4.740 0.001 0.000 0.255 107 N C -0.234 175.467 175.510 0.319 0.000 1.008 107 N CA 0.781 53.974 53.050 0.238 0.000 0.742 107 N CB -0.967 37.671 38.487 0.252 0.000 0.906 107 N HN 0.336 nan 8.380 nan 0.000 0.541 108 L N -0.354 121.024 121.223 0.259 0.000 2.728 108 L HA 0.344 4.684 4.340 0.001 0.000 0.238 108 L C 1.126 178.212 176.870 0.359 0.000 1.143 108 L CA 0.101 55.122 54.840 0.302 0.000 0.937 108 L CB 0.026 42.217 42.059 0.220 0.000 1.225 108 L HN 0.291 nan 8.230 nan 0.000 0.507 109 I N -3.717 117.036 120.570 0.305 0.000 2.740 109 I HA 0.424 4.595 4.170 0.001 0.000 0.303 109 I C -1.495 174.660 176.117 0.064 0.000 1.044 109 I CA -0.893 60.550 61.300 0.240 0.000 1.064 109 I CB 2.352 40.489 38.000 0.228 0.000 1.249 109 I HN -0.098 nan 8.210 nan 0.000 0.433 110 Y N 5.598 125.744 120.300 -0.256 0.000 2.609 110 Y HA 0.461 5.012 4.550 0.001 0.000 0.350 110 Y C -2.474 173.266 175.900 -0.268 0.000 1.050 110 Y CA -1.809 55.985 58.100 -0.510 0.000 1.290 110 Y CB 1.836 39.581 38.460 -1.192 0.000 1.094 110 Y HN 0.408 nan 8.280 nan 0.000 0.583 111 P HA 0.212 nan 4.420 nan 0.000 0.208 111 P C -1.184 175.618 177.300 -0.830 0.000 1.837 111 P CA 0.223 63.001 63.100 -0.538 0.000 0.953 111 P CB -0.585 30.807 31.700 -0.513 0.000 1.870 112 F N 1.289 120.817 119.950 -0.703 0.000 2.507 112 F HA 0.270 4.797 4.527 0.001 0.000 0.325 112 F C 0.983 176.613 175.800 -0.285 0.000 1.116 112 F CA -0.696 56.969 58.000 -0.558 0.000 0.930 112 F CB 1.361 39.858 39.000 -0.839 0.000 1.146 112 F HN -0.041 nan 8.300 nan 0.000 0.447 113 D N 1.647 122.032 120.400 -0.025 0.000 2.414 113 D HA 0.253 4.894 4.640 0.001 0.000 0.251 113 D C 1.163 177.535 176.300 0.120 0.000 1.252 113 D CA -0.391 53.623 54.000 0.024 0.000 0.999 113 D CB 0.445 41.237 40.800 -0.014 0.000 1.093 113 D HN 0.540 nan 8.370 nan 0.000 0.515 114 A N -0.575 122.319 122.820 0.122 0.000 2.245 114 A HA -0.215 4.105 4.320 0.001 0.000 0.217 114 A C 1.696 179.379 177.584 0.166 0.000 1.171 114 A CA 1.468 53.605 52.037 0.166 0.000 0.688 114 A CB -0.721 18.340 19.000 0.102 0.000 0.781 114 A HN 0.555 nan 8.150 nan 0.000 0.479 115 Q N -2.250 117.621 119.800 0.118 0.000 2.282 115 Q HA 0.372 4.713 4.340 0.001 0.000 0.206 115 Q C 1.212 177.264 176.000 0.086 0.000 0.878 115 Q CA 0.649 56.506 55.803 0.089 0.000 0.944 115 Q CB 0.580 29.346 28.738 0.046 0.000 1.100 115 Q HN 0.807 nan 8.270 nan 0.000 0.509 116 G N 0.290 109.175 108.800 0.142 0.000 2.199 116 G HA2 -0.282 3.679 3.960 0.001 0.000 0.254 116 G HA3 -0.282 3.679 3.960 0.001 0.000 0.254 116 G C -0.060 174.977 174.900 0.228 0.000 0.982 116 G CA -0.272 44.920 45.100 0.153 0.000 0.632 116 G HN 0.283 nan 8.290 nan 0.000 0.529 117 L N 1.172 122.476 121.223 0.134 0.000 2.380 117 L HA 0.422 4.763 4.340 0.001 0.000 0.273 117 L C 1.332 178.166 176.870 -0.060 0.000 1.138 117 L CA -0.753 54.123 54.840 0.061 0.000 0.832 117 L CB 0.833 42.886 42.059 -0.011 0.000 1.124 117 L HN 0.384 nan 8.230 nan 0.000 0.454 118 R N 4.432 124.801 120.500 -0.218 0.000 2.370 118 R HA 0.256 4.597 4.340 0.001 0.000 0.309 118 R C -0.860 175.141 176.300 -0.499 0.000 1.059 118 R CA -0.393 55.254 56.100 -0.756 0.000 0.981 118 R CB 0.426 30.270 30.300 -0.761 0.000 0.972 118 R HN 0.459 nan 8.270 nan 0.000 0.437 119 R N 3.342 123.511 120.500 -0.552 0.000 2.787 119 R HA 0.231 4.571 4.340 0.001 0.000 0.271 119 R C -0.269 175.806 176.300 -0.373 0.000 0.993 119 R CA -1.038 54.844 56.100 -0.363 0.000 0.993 119 R CB 0.750 30.875 30.300 -0.292 0.000 1.155 119 R HN 0.727 nan 8.270 nan 0.000 0.486 120 Q N 0.174 119.802 119.800 -0.287 0.000 2.524 120 Q HA 0.040 4.381 4.340 0.001 0.000 0.246 120 Q C 0.722 176.514 176.000 -0.347 0.000 1.063 120 Q CA 0.290 55.924 55.803 -0.283 0.000 0.945 120 Q CB 0.480 29.086 28.738 -0.221 0.000 1.292 120 Q HN 0.649 nan 8.270 nan 0.000 0.518 121 S N 0.292 115.755 115.700 -0.397 0.000 2.453 121 S HA -0.088 4.383 4.470 0.001 0.000 0.231 121 S C 1.749 175.917 174.600 -0.720 0.000 1.005 121 S CA 0.582 58.419 58.200 -0.605 0.000 0.949 121 S CB -0.231 62.541 63.200 -0.714 0.000 0.774 121 S HN 0.883 nan 8.310 nan 0.000 0.510 122 G N 2.170 110.675 108.800 -0.492 0.000 2.462 122 G HA2 -0.202 3.759 3.960 0.001 0.000 0.220 122 G HA3 -0.202 3.759 3.960 0.001 0.000 0.220 122 G C 0.924 175.661 174.900 -0.272 0.000 1.121 122 G CA 0.883 45.770 45.100 -0.356 0.000 0.758 122 G HN 0.464 nan 8.290 nan 0.000 0.559 123 D N 0.228 120.469 120.400 -0.265 0.000 2.340 123 D HA 0.092 4.733 4.640 0.001 0.000 0.220 123 D C 0.812 177.011 176.300 -0.167 0.000 1.039 123 D CA -0.030 53.858 54.000 -0.186 0.000 0.866 123 D CB 0.392 41.086 40.800 -0.177 0.000 0.913 123 D HN 0.300 nan 8.370 nan 0.000 0.523 124 I N 3.760 124.200 120.570 -0.216 0.000 2.452 124 I HA 0.068 4.239 4.170 0.001 0.000 0.287 124 I C -1.840 174.264 176.117 -0.023 0.000 1.079 124 I CA -1.586 59.646 61.300 -0.113 0.000 1.387 124 I CB 0.642 38.569 38.000 -0.123 0.000 1.404 124 I HN -0.294 nan 8.210 nan 0.000 0.522 125 P HA 0.039 nan 4.420 nan 0.000 0.268 125 P C -0.612 176.737 177.300 0.081 0.000 1.208 125 P CA -0.175 62.941 63.100 0.026 0.000 0.777 125 P CB 0.641 32.349 31.700 0.012 0.000 0.875 126 K N 1.261 121.699 120.400 0.063 0.000 2.576 126 K HA 0.269 4.590 4.320 0.001 0.000 0.209 126 K C 0.021 176.661 176.600 0.068 0.000 1.049 126 K CA -0.079 56.264 56.287 0.094 0.000 1.140 126 K CB 0.089 32.647 32.500 0.096 0.000 0.871 126 K HN 0.357 nan 8.250 nan 0.000 0.479 127 N N 0.780 119.512 118.700 0.054 0.000 2.666 127 N HA 0.058 4.799 4.740 0.001 0.000 0.260 127 N C 0.393 175.935 175.510 0.054 0.000 1.077 127 N CA -0.311 52.794 53.050 0.091 0.000 1.026 127 N CB 1.251 39.847 38.487 0.182 0.000 1.653 127 N HN -0.155 nan 8.380 nan 0.000 0.533 128 I N 1.895 122.507 120.570 0.069 0.000 2.229 128 I HA -0.285 3.886 4.170 0.001 0.000 0.250 128 I C 2.136 178.292 176.117 0.064 0.000 1.096 128 I CA 1.880 63.210 61.300 0.050 0.000 1.358 128 I CB -1.366 36.641 38.000 0.012 0.000 1.047 128 I HN 0.695 nan 8.210 nan 0.000 0.422 129 H N -0.904 118.175 119.070 0.014 0.000 2.567 129 H HA -0.005 4.552 4.556 0.001 0.000 0.276 129 H C 0.704 176.070 175.328 0.064 0.000 1.016 129 H CA 0.912 56.974 56.048 0.023 0.000 1.186 129 H CB -0.427 29.339 29.762 0.007 0.000 1.351 129 H HN 0.250 nan 8.280 nan 0.000 0.605 130 D N 0.626 120.846 120.400 -0.301 0.000 2.402 130 D HA 0.127 4.767 4.640 0.001 0.000 0.216 130 D C 0.042 176.343 176.300 0.001 0.000 1.128 130 D CA -0.192 53.696 54.000 -0.188 0.000 0.833 130 D CB 0.276 40.933 40.800 -0.238 0.000 0.971 130 D HN 0.392 nan 8.370 nan 0.000 0.503 131 L N 1.569 122.841 121.223 0.081 0.000 2.513 131 L HA 0.031 4.372 4.340 0.001 0.000 0.272 131 L C 1.118 178.136 176.870 0.247 0.000 1.187 131 L CA 0.498 55.441 54.840 0.172 0.000 0.895 131 L CB 0.535 42.713 42.059 0.199 0.000 1.147 131 L HN -0.175 nan 8.230 nan 0.000 0.483 132 E N 1.789 122.091 120.200 0.170 0.000 2.374 132 E HA 0.014 4.365 4.350 0.001 0.000 0.260 132 E C -0.684 175.967 176.600 0.085 0.000 1.101 132 E CA -0.525 55.928 56.400 0.089 0.000 0.907 132 E CB 0.918 30.654 29.700 0.060 0.000 1.014 132 E HN 0.391 nan 8.360 nan 0.000 0.427 133 D N 1.693 121.967 120.400 -0.210 0.000 2.347 133 D HA 0.064 4.705 4.640 0.001 0.000 0.235 133 D C -1.278 175.013 176.300 -0.015 0.000 1.149 133 D CA -0.360 53.421 54.000 -0.365 0.000 0.850 133 D CB 0.638 40.822 40.800 -1.027 0.000 1.061 133 D HN 0.140 nan 8.370 nan 0.000 0.487 134 D N 5.061 125.568 120.400 0.179 0.000 2.443 134 D HA 0.249 4.890 4.640 0.001 0.000 0.221 134 D C -1.735 174.697 176.300 0.221 0.000 1.097 134 D CA -2.311 51.837 54.000 0.247 0.000 0.865 134 D CB 1.729 42.767 40.800 0.397 0.000 1.034 134 D HN 0.125 nan 8.370 nan 0.000 0.511 135 P HA -0.147 nan 4.420 nan 0.000 0.215 135 P C 1.381 178.664 177.300 -0.027 0.000 1.153 135 P CA 0.974 64.095 63.100 0.035 0.000 0.853 135 P CB 0.007 31.660 31.700 -0.078 0.000 0.788 136 F N 0.097 120.118 119.950 0.118 0.000 2.216 136 F HA -0.136 4.392 4.527 0.001 0.000 0.300 136 F C 2.697 178.544 175.800 0.079 0.000 1.085 136 F CA 1.042 59.105 58.000 0.105 0.000 1.326 136 F CB -0.917 38.150 39.000 0.111 0.000 1.027 136 F HN -0.175 nan 8.300 nan 0.000 0.497 137 R N 0.580 121.194 120.500 0.190 0.000 2.103 137 R HA -0.144 4.197 4.340 0.001 0.000 0.242 137 R C 2.178 178.491 176.300 0.023 0.000 1.142 137 R CA 1.989 58.067 56.100 -0.037 0.000 0.960 137 R CB -1.117 29.113 30.300 -0.118 0.000 0.858 137 R HN 0.101 nan 8.270 nan 0.000 0.439 138 S N 0.119 115.883 115.700 0.107 0.000 2.368 138 S HA -0.066 4.404 4.470 0.001 0.000 0.224 138 S C 1.619 176.334 174.600 0.191 0.000 1.029 138 S CA 1.014 59.289 58.200 0.126 0.000 0.988 138 S CB -0.398 62.909 63.200 0.178 0.000 0.838 138 S HN 0.267 nan 8.310 nan 0.000 0.462 139 L N 2.022 123.340 121.223 0.158 0.000 1.990 139 L HA -0.135 4.205 4.340 0.001 0.000 0.213 139 L C 2.417 179.346 176.870 0.099 0.000 1.072 139 L CA 2.168 57.048 54.840 0.066 0.000 0.755 139 L CB -1.157 40.861 42.059 -0.070 0.000 0.889 139 L HN 0.278 nan 8.230 nan 0.000 0.432 140 A N -0.892 122.014 122.820 0.144 0.000 1.908 140 A HA -0.123 4.197 4.320 0.001 0.000 0.218 140 A C 2.353 179.990 177.584 0.089 0.000 1.181 140 A CA 1.728 53.878 52.037 0.189 0.000 0.627 140 A CB -1.570 17.552 19.000 0.204 0.000 0.818 140 A HN 0.545 nan 8.150 nan 0.000 0.445 141 G N -0.635 108.168 108.800 0.006 0.000 2.418 141 G HA2 -0.002 3.959 3.960 0.001 0.000 0.217 141 G HA3 -0.002 3.959 3.960 0.001 0.000 0.217 141 G C 1.712 176.564 174.900 -0.079 0.000 1.158 141 G CA 1.441 46.496 45.100 -0.075 0.000 0.771 141 G HN 0.834 nan 8.290 nan 0.000 0.545 142 A N 0.182 123.007 122.820 0.009 0.000 1.968 142 A HA 0.221 4.542 4.320 0.001 0.000 0.217 142 A C 2.297 179.841 177.584 -0.068 0.000 1.169 142 A CA 1.040 53.093 52.037 0.028 0.000 0.638 142 A CB -0.308 18.837 19.000 0.242 0.000 0.812 142 A HN 0.356 nan 8.150 nan 0.000 0.446 143 L N -0.482 120.686 121.223 -0.091 0.000 2.017 143 L HA -0.088 4.253 4.340 0.001 0.000 0.208 143 L C 1.800 178.375 176.870 -0.493 0.000 1.073 143 L CA 1.185 55.908 54.840 -0.194 0.000 0.745 143 L CB -0.427 41.587 42.059 -0.075 0.000 0.894 143 L HN 0.521 nan 8.230 nan 0.000 0.432 147 G N -0.437 108.214 108.800 -0.249 0.000 2.212 147 G HA2 0.062 4.023 3.960 0.001 0.000 0.255 147 G HA3 0.062 4.023 3.960 0.001 0.000 0.255 147 G C 1.192 175.932 174.900 -0.267 0.000 1.062 147 G CA 0.902 45.851 45.100 -0.251 0.000 0.815 147 G HN 1.690 nan 8.290 nan 0.000 0.497 148 G N -0.958 107.628 108.800 -0.355 0.000 2.683 148 G HA2 0.522 4.482 3.960 0.001 0.000 0.213 148 G HA3 0.522 4.482 3.960 0.001 0.000 0.213 148 G C 0.441 175.159 174.900 -0.303 0.000 1.142 148 G CA 1.276 46.203 45.100 -0.288 0.000 0.793 148 G HN 1.600 nan 8.290 nan 0.000 0.534 149 Y N -2.807 117.232 120.300 -0.435 0.000 2.853 149 Y HA 0.762 5.313 4.550 0.001 0.000 0.326 149 Y C -0.751 174.984 175.900 -0.276 0.000 1.384 149 Y CA -1.941 55.918 58.100 -0.402 0.000 1.077 149 Y CB 0.793 38.796 38.460 -0.762 0.000 1.395 149 Y HN 0.178 nan 8.280 nan 0.000 0.451 150 A N 1.176 124.085 122.820 0.148 0.000 2.401 150 A HA 0.671 4.992 4.320 0.001 0.000 0.310 150 A C -1.002 176.670 177.584 0.147 0.000 1.075 150 A CA -1.268 50.796 52.037 0.045 0.000 0.746 150 A CB 1.307 20.327 19.000 0.033 0.000 1.277 150 A HN 0.714 nan 8.150 nan 0.000 0.425 151 K N -0.150 120.283 120.400 0.054 0.000 2.397 151 K HA 0.411 4.732 4.320 0.001 0.000 0.265 151 K C -0.687 175.958 176.600 0.075 0.000 0.982 151 K CA 0.490 56.818 56.287 0.069 0.000 0.931 151 K CB 0.504 33.014 32.500 0.017 0.000 0.943 151 K HN 0.449 nan 8.250 nan 0.000 0.501 152 V N 1.815 121.770 119.914 0.068 0.000 3.174 152 V HA 0.017 4.137 4.120 0.001 0.000 0.280 152 V C 0.369 176.489 176.094 0.043 0.000 1.554 152 V CA -0.788 61.553 62.300 0.067 0.000 1.016 152 V CB 1.906 33.790 31.823 0.102 0.000 1.197 152 V HN 0.709 nan 8.190 nan 0.000 0.453 153 I N 2.907 123.499 120.570 0.036 0.000 2.676 153 I HA 0.016 4.187 4.170 0.001 0.000 0.259 153 I C 0.860 176.984 176.117 0.013 0.000 1.194 153 I CA 0.597 61.910 61.300 0.022 0.000 1.473 153 I CB -0.135 37.880 38.000 0.025 0.000 1.096 153 I HN 0.386 nan 8.210 nan 0.000 0.443 154 I N 3.853 124.438 120.570 0.026 0.000 2.742 154 I HA 0.033 4.203 4.170 0.001 0.000 0.287 154 I C -1.853 174.258 176.117 -0.008 0.000 1.186 154 I CA -1.627 59.688 61.300 0.026 0.000 1.417 154 I CB -1.294 36.735 38.000 0.048 0.000 1.377 154 I HN -0.147 nan 8.210 nan 0.000 0.556 155 P HA -0.190 nan 4.420 nan 0.000 0.251 155 P C 0.112 177.407 177.300 -0.007 0.000 1.105 155 P CA 0.659 63.674 63.100 -0.141 0.000 0.775 155 P CB -0.325 31.418 31.700 0.073 0.000 0.689 156 F N 0.497 120.455 119.950 0.013 0.000 3.093 156 F HA -0.301 4.226 4.527 0.001 0.000 0.287 156 F C 1.741 177.562 175.800 0.034 0.000 0.882 156 F CA 0.872 58.858 58.000 -0.024 0.000 1.063 156 F CB -2.738 36.088 39.000 -0.290 0.000 1.097 156 F HN 0.237 nan 8.300 nan 0.000 0.604 157 S N -0.640 115.149 115.700 0.147 0.000 2.372 157 S HA -0.316 4.154 4.470 0.001 0.000 0.227 157 S C 1.766 176.496 174.600 0.216 0.000 1.044 157 S CA 1.893 60.191 58.200 0.164 0.000 1.050 157 S CB -0.210 63.084 63.200 0.157 0.000 0.901 157 S HN 0.613 nan 8.310 nan 0.000 0.447 158 E N 0.680 120.986 120.200 0.177 0.000 2.085 158 E HA -0.067 4.284 4.350 0.001 0.000 0.194 158 E C 1.673 178.320 176.600 0.079 0.000 0.994 158 E CA 1.106 57.584 56.400 0.129 0.000 0.801 158 E CB -0.452 29.247 29.700 -0.002 0.000 0.743 158 E HN 0.592 nan 8.360 nan 0.000 0.453 159 F N -0.161 119.847 119.950 0.097 0.000 2.216 159 F HA -0.096 4.432 4.527 0.001 0.000 0.300 159 F C 2.298 178.123 175.800 0.042 0.000 1.085 159 F CA 1.120 59.134 58.000 0.024 0.000 1.326 159 F CB -0.313 38.515 39.000 -0.287 0.000 1.027 159 F HN 0.147 nan 8.300 nan 0.000 0.497 160 G N -1.421 107.499 108.800 0.201 0.000 2.421 160 G HA2 -0.236 3.725 3.960 0.001 0.000 0.217 160 G HA3 -0.236 3.725 3.960 0.001 0.000 0.217 160 G C 1.168 176.065 174.900 -0.006 0.000 1.143 160 G CA 0.265 45.395 45.100 0.049 0.000 0.784 160 G HN 0.377 nan 8.290 nan 0.000 0.541 161 W N 0.990 122.264 121.300 -0.043 0.000 2.467 161 W HA 0.269 4.930 4.660 0.001 0.000 0.275 161 W C 2.863 179.464 176.519 0.137 0.000 1.239 161 W CA 0.722 58.053 57.345 -0.024 0.000 1.266 161 W CB 0.025 29.349 29.460 -0.226 0.000 1.112 161 W HN 0.252 nan 8.180 nan 0.000 0.576 162 A N 0.172 123.182 122.820 0.317 0.000 1.855 162 A HA -0.267 4.054 4.320 0.001 0.000 0.215 162 A C 1.641 179.356 177.584 0.219 0.000 1.191 162 A CA 2.127 54.348 52.037 0.306 0.000 0.613 162 A CB -1.190 17.956 19.000 0.243 0.000 0.829 162 A HN 0.287 nan 8.150 nan 0.000 0.442 163 D N -1.483 119.027 120.400 0.183 0.000 2.190 163 D HA -0.214 4.427 4.640 0.001 0.000 0.200 163 D C 1.553 177.892 176.300 0.067 0.000 0.992 163 D CA 1.694 55.741 54.000 0.078 0.000 0.854 163 D CB -0.234 40.601 40.800 0.058 0.000 0.936 163 D HN 0.451 nan 8.370 nan 0.000 0.462 164 F N 0.093 120.018 119.950 -0.042 0.000 2.234 164 F HA 0.109 4.637 4.527 0.001 0.000 0.296 164 F C 1.677 177.475 175.800 -0.004 0.000 1.089 164 F CA 0.755 58.723 58.000 -0.054 0.000 1.343 164 F CB 0.004 38.914 39.000 -0.151 0.000 1.040 164 F HN -0.033 nan 8.300 nan 0.000 0.498 165 L N 0.236 121.528 121.223 0.114 0.000 2.095 165 L HA -0.075 4.266 4.340 0.001 0.000 0.204 165 L C 2.590 179.356 176.870 -0.174 0.000 1.080 165 L CA 1.126 56.003 54.840 0.062 0.000 0.759 165 L CB -0.778 41.529 42.059 0.414 0.000 0.914 165 L HN 0.050 nan 8.230 nan 0.000 0.439 166 R N 0.777 120.934 120.500 -0.571 0.000 2.261 166 R HA -0.170 4.171 4.340 0.001 0.000 0.236 166 R C 2.002 177.963 176.300 -0.565 0.000 1.141 166 R CA 1.300 56.636 56.100 -1.273 0.000 1.001 166 R CB -0.014 29.703 30.300 -0.970 0.000 0.866 166 R HN 0.333 nan 8.270 nan 0.000 0.468 167 R N -1.219 119.069 120.500 -0.353 0.000 2.290 167 R HA 0.155 4.495 4.340 0.001 0.000 0.197 167 R C 1.337 177.507 176.300 -0.218 0.000 0.913 167 R CA 0.324 56.272 56.100 -0.253 0.000 1.040 167 R CB 0.496 30.661 30.300 -0.225 0.000 0.992 167 R HN 0.107 nan 8.270 nan 0.000 0.500 168 R N -0.591 119.776 120.500 -0.223 0.000 2.544 168 R HA 0.331 4.671 4.340 0.001 0.000 0.303 168 R C -0.430 175.830 176.300 -0.066 0.000 0.939 168 R CA 0.100 56.091 56.100 -0.182 0.000 1.102 168 R CB 1.230 31.330 30.300 -0.334 0.000 1.440 168 R HN -0.019 nan 8.270 nan 0.000 0.532 169 I N 2.027 122.605 120.570 0.015 0.000 2.468 169 I HA 0.135 4.306 4.170 0.001 0.000 0.285 169 I C -0.898 175.327 176.117 0.180 0.000 1.039 169 I CA -1.200 60.163 61.300 0.105 0.000 1.074 169 I CB 1.849 39.946 38.000 0.162 0.000 1.228 169 I HN 0.018 nan 8.210 nan 0.000 0.436 170 D N 5.877 126.341 120.400 0.106 0.000 2.443 170 D HA 0.031 4.672 4.640 0.001 0.000 0.239 170 D C 1.216 177.616 176.300 0.168 0.000 1.136 170 D CA -0.121 53.951 54.000 0.120 0.000 0.879 170 D CB 1.156 41.992 40.800 0.059 0.000 1.195 170 D HN 0.346 nan 8.370 nan 0.000 0.443 171 R N 1.892 122.521 120.500 0.215 0.000 2.153 171 R HA -0.192 4.149 4.340 0.001 0.000 0.252 171 R C 0.909 177.239 176.300 0.049 0.000 1.158 171 R CA 1.718 57.922 56.100 0.174 0.000 0.975 171 R CB -0.441 29.964 30.300 0.176 0.000 0.871 171 R HN 0.663 nan 8.270 nan 0.000 0.450 172 D N 0.352 120.781 120.400 0.048 0.000 2.182 172 D HA -0.164 4.476 4.640 0.001 0.000 0.201 172 D C 1.694 177.997 176.300 0.006 0.000 0.986 172 D CA 0.567 54.581 54.000 0.024 0.000 0.847 172 D CB -0.120 40.695 40.800 0.024 0.000 0.942 172 D HN 0.093 nan 8.370 nan 0.000 0.467 173 L N 0.409 121.630 121.223 -0.003 0.000 2.376 173 L HA 0.002 4.343 4.340 0.001 0.000 0.219 173 L C 1.970 178.801 176.870 -0.066 0.000 1.133 173 L CA 0.712 55.537 54.840 -0.026 0.000 0.816 173 L CB -0.423 41.621 42.059 -0.025 0.000 0.933 173 L HN 0.140 nan 8.230 nan 0.000 0.449 174 L N -0.990 120.175 121.223 -0.096 0.000 2.084 174 L HA -0.144 4.196 4.340 0.001 0.000 0.202 174 L C 2.681 179.550 176.870 -0.002 0.000 1.074 174 L CA 1.250 56.003 54.840 -0.146 0.000 0.757 174 L CB -0.110 41.761 42.059 -0.314 0.000 0.918 174 L HN 0.324 nan 8.230 nan 0.000 0.444 175 S N -1.364 114.336 115.700 -0.001 0.000 2.368 175 S HA -0.152 4.319 4.470 0.001 0.000 0.224 175 S C 1.250 175.880 174.600 0.050 0.000 1.029 175 S CA 1.155 59.377 58.200 0.036 0.000 0.988 175 S CB -0.326 62.887 63.200 0.022 0.000 0.838 175 S HN 0.333 nan 8.310 nan 0.000 0.462 176 D N 1.547 121.967 120.400 0.033 0.000 2.325 176 D HA 0.248 4.889 4.640 0.001 0.000 0.225 176 D C 0.038 176.361 176.300 0.039 0.000 1.096 176 D CA 0.584 54.604 54.000 0.034 0.000 0.844 176 D CB 0.608 41.422 40.800 0.022 0.000 0.925 176 D HN 0.536 nan 8.370 nan 0.000 0.513 177 S N -0.838 114.894 115.700 0.053 0.000 2.514 177 S HA 0.005 4.475 4.470 0.001 0.000 0.183 177 S C 0.143 174.776 174.600 0.055 0.000 0.656 177 S CA -0.739 57.496 58.200 0.058 0.000 0.872 177 S CB -1.167 62.049 63.200 0.025 0.000 1.436 177 S HN -0.085 nan 8.310 nan 0.000 0.427 178 F N 2.940 122.874 119.950 -0.025 0.000 2.202 178 F HA -0.023 4.505 4.527 0.001 0.000 0.301 178 F C 1.507 177.292 175.800 -0.026 0.000 1.082 178 F CA 2.194 60.174 58.000 -0.033 0.000 1.313 178 F CB 0.183 39.165 39.000 -0.030 0.000 1.024 178 F HN 0.601 nan 8.300 nan 0.000 0.495 179 D N -0.960 119.465 120.400 0.041 0.000 2.262 179 D HA -0.098 4.542 4.640 0.001 0.000 0.212 179 D C 1.935 178.206 176.300 -0.048 0.000 0.964 179 D CA 0.750 54.754 54.000 0.006 0.000 0.875 179 D CB -0.610 40.235 40.800 0.075 0.000 0.996 179 D HN 0.206 nan 8.370 nan 0.000 0.497 180 D N 1.381 121.760 120.400 -0.035 0.000 2.154 180 D HA -0.217 4.424 4.640 0.001 0.000 0.190 180 D C 1.980 178.230 176.300 -0.083 0.000 1.003 180 D CA 1.759 55.734 54.000 -0.041 0.000 0.849 180 D CB -0.039 40.745 40.800 -0.027 0.000 0.942 180 D HN 0.138 nan 8.370 nan 0.000 0.446 181 A N 1.155 123.884 122.820 -0.152 0.000 1.883 181 A HA -0.170 4.151 4.320 0.001 0.000 0.217 181 A C 2.438 179.879 177.584 -0.237 0.000 1.186 181 A CA 1.044 52.947 52.037 -0.224 0.000 0.624 181 A CB -0.938 17.834 19.000 -0.379 0.000 0.822 181 A HN 0.275 nan 8.150 nan 0.000 0.444 182 L N -1.006 120.029 121.223 -0.313 0.000 2.079 182 L HA -0.226 4.114 4.340 0.001 0.000 0.210 182 L C 2.929 179.745 176.870 -0.089 0.000 1.081 182 L CA 1.400 56.114 54.840 -0.208 0.000 0.752 182 L CB -0.389 41.588 42.059 -0.136 0.000 0.896 182 L HN 0.480 nan 8.230 nan 0.000 0.433 183 A N -0.895 121.886 122.820 -0.066 0.000 1.930 183 A HA -0.229 4.092 4.320 0.001 0.000 0.215 183 A C 2.106 179.689 177.584 -0.001 0.000 1.176 183 A CA 1.391 53.413 52.037 -0.024 0.000 0.632 183 A CB -0.341 18.649 19.000 -0.016 0.000 0.819 183 A HN 0.475 nan 8.150 nan 0.000 0.445 184 E N -0.109 120.088 120.200 -0.005 0.000 2.208 184 E HA 0.138 4.488 4.350 0.001 0.000 0.193 184 E C 1.121 177.759 176.600 0.064 0.000 0.988 184 E CA 0.430 56.845 56.400 0.025 0.000 0.828 184 E CB -0.165 29.544 29.700 0.014 0.000 0.763 184 E HN 0.632 nan 8.360 nan 0.000 0.478 188 L N 1.797 123.147 121.223 0.213 0.000 2.017 188 L HA -0.048 4.293 4.340 0.001 0.000 0.208 188 L C 2.474 179.623 176.870 0.464 0.000 1.073 188 L CA 1.935 56.980 54.840 0.342 0.000 0.745 188 L CB -0.371 41.917 42.059 0.382 0.000 0.894 188 L HN 0.366 nan 8.230 nan 0.000 0.432 189 A N -1.045 122.036 122.820 0.434 0.000 2.168 189 A HA -0.109 4.211 4.320 0.001 0.000 0.215 189 A C 2.103 179.901 177.584 0.357 0.000 1.152 189 A CA 1.112 53.461 52.037 0.519 0.000 0.716 189 A CB -0.137 19.048 19.000 0.307 0.000 0.794 189 A HN 0.168 nan 8.150 nan 0.000 0.465 190 K N 0.545 121.086 120.400 0.235 0.000 2.334 190 K HA 0.073 4.394 4.320 0.001 0.000 0.195 190 K C 1.157 177.947 176.600 0.315 0.000 1.045 190 K CA 0.752 57.106 56.287 0.112 0.000 1.004 190 K CB -0.289 32.232 32.500 0.035 0.000 0.837 190 K HN 0.586 nan 8.250 nan 0.000 0.510 191 S N 0.237 116.165 115.700 0.380 0.000 2.608 191 S HA 0.169 4.640 4.470 0.001 0.000 0.261 191 S C 1.272 176.123 174.600 0.418 0.000 1.314 191 S CA -0.365 58.044 58.200 0.349 0.000 0.992 191 S CB 1.389 64.748 63.200 0.265 0.000 0.935 191 S HN 0.071 nan 8.310 nan 0.000 0.564 192 R N 0.505 121.150 120.500 0.242 0.000 2.105 192 R HA -0.080 4.261 4.340 0.001 0.000 0.239 192 R C 2.231 178.514 176.300 -0.029 0.000 1.135 192 R CA 1.628 57.764 56.100 0.061 0.000 0.967 192 R CB -0.326 30.000 30.300 0.044 0.000 0.861 192 R HN 0.704 nan 8.270 nan 0.000 0.442 193 E N -0.195 120.065 120.200 0.101 0.000 2.187 193 E HA -0.221 4.129 4.350 0.001 0.000 0.199 193 E C 1.415 178.073 176.600 0.097 0.000 1.004 193 E CA 1.627 58.128 56.400 0.169 0.000 0.813 193 E CB -0.084 29.794 29.700 0.295 0.000 0.736 193 E HN 0.415 nan 8.360 nan 0.000 0.468 194 A N 1.008 123.758 122.820 -0.116 0.000 2.348 194 A HA 0.003 4.323 4.320 0.001 0.000 0.224 194 A C 1.835 178.810 177.584 -1.015 0.000 1.227 194 A CA 0.250 51.869 52.037 -0.696 0.000 0.885 194 A CB -0.269 18.468 19.000 -0.439 0.000 0.933 194 A HN 0.235 nan 8.150 nan 0.000 0.506 195 R N 0.497 120.285 120.500 -1.187 0.000 2.204 195 R HA -0.285 4.056 4.340 0.001 0.000 0.253 195 R C 1.418 177.221 176.300 -0.828 0.000 1.172 195 R CA 2.193 57.337 56.100 -1.593 0.000 0.994 195 R CB -1.125 28.492 30.300 -1.137 0.000 0.874 195 R HN 0.807 nan 8.270 nan 0.000 0.462 196 H N -0.929 117.804 119.070 -0.562 0.000 2.553 196 H HA 0.359 4.916 4.556 0.001 0.000 0.265 196 H C 0.465 175.580 175.328 -0.354 0.000 0.964 196 H CA -0.457 55.368 56.048 -0.371 0.000 1.156 196 H CB 0.063 29.646 29.762 -0.299 0.000 1.411 196 H HN 0.042 nan 8.280 nan 0.000 0.558 197 L N 3.053 123.701 121.223 -0.958 0.000 2.395 197 L HA 0.283 4.624 4.340 0.001 0.000 0.269 197 L C -1.910 174.796 176.870 -0.274 0.000 1.133 197 L CA -2.323 52.024 54.840 -0.822 0.000 0.812 197 L CB 0.787 41.859 42.059 -1.646 0.000 1.125 197 L HN 0.161 nan 8.230 nan 0.000 0.452 198 P HA 0.073 nan 4.420 nan 0.000 0.271 198 P C 0.568 178.030 177.300 0.270 0.000 1.216 198 P CA 0.380 63.524 63.100 0.074 0.000 0.771 198 P CB 1.260 32.996 31.700 0.061 0.000 0.864 199 G N 1.924 110.885 108.800 0.267 0.000 2.199 199 G HA2 -0.251 3.710 3.960 0.001 0.000 0.254 199 G HA3 -0.251 3.710 3.960 0.001 0.000 0.254 199 G C -0.103 175.029 174.900 0.387 0.000 0.982 199 G CA -0.163 45.128 45.100 0.318 0.000 0.632 199 G HN 0.572 nan 8.290 nan 0.000 0.529 200 W N -0.276 121.162 121.300 0.231 0.000 2.274 200 W HA 0.400 5.061 4.660 0.001 0.000 0.345 200 W C 0.979 177.574 176.519 0.126 0.000 1.265 200 W CA 0.928 58.403 57.345 0.216 0.000 1.293 200 W CB 0.632 30.124 29.460 0.052 0.000 1.175 200 W HN 0.355 nan 8.180 nan 0.000 0.577 201 C N 5.669 124.546 119.300 -0.704 0.000 3.692 201 C HA 0.380 4.841 4.460 0.001 0.000 0.277 201 C C 1.047 175.445 174.990 -0.987 0.000 2.095 201 C CA 0.087 58.740 59.018 -0.608 0.000 1.666 201 C CB -1.241 26.313 27.740 -0.310 0.000 3.354 201 C HN 0.861 nan 8.230 nan 0.000 0.474 202 G N 0.644 108.204 108.800 -2.067 0.000 2.535 202 G HA2 0.470 4.431 3.960 0.001 0.000 0.282 202 G HA3 0.470 4.431 3.960 0.001 0.000 0.282 202 G C -0.278 174.160 174.900 -0.770 0.000 1.350 202 G CA 0.005 44.357 45.100 -1.247 0.000 1.039 202 G HN 0.159 nan 8.290 nan 0.000 0.509 203 V N 0.533 120.331 119.914 -0.194 0.000 2.583 203 V HA 0.175 4.295 4.120 0.001 0.000 0.287 203 V C 0.562 176.810 176.094 0.256 0.000 1.051 203 V CA -0.100 62.210 62.300 0.015 0.000 1.010 203 V CB 1.072 32.916 31.823 0.034 0.000 0.988 203 V HN 0.743 nan 8.190 nan 0.000 0.478 204 E N 0.000 120.334 120.200 0.223 0.000 2.725 204 E HA 0.000 4.351 4.350 0.001 0.000 0.291 204 E CA 0.000 56.570 56.400 0.284 0.000 0.976 204 E CB 0.000 29.824 29.700 0.207 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440