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 2gnb_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APGTAQNTSA NQVIAVEFDT FYAQXXXTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYTA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.323 176.300 0.038 0.000 2.045 2 D CA 0.000 54.026 54.000 0.044 0.000 0.868 2 D CB 0.000 40.805 40.800 0.009 0.000 0.688 3 S N 0.587 116.326 115.700 0.064 0.000 2.513 3 S HA 0.808 5.273 4.470 -0.008 0.000 0.299 3 S C -0.958 173.700 174.600 0.096 0.000 1.087 3 S CA -0.730 57.505 58.200 0.060 0.000 1.012 3 S CB 2.837 66.056 63.200 0.032 0.000 1.044 3 S HN 0.145 nan 8.310 nan 0.000 0.485 4 L N 1.652 122.938 121.223 0.104 0.000 2.513 4 L HA 0.845 5.180 4.340 -0.008 0.000 0.261 4 L C -1.088 175.836 176.870 0.089 0.000 0.945 4 L CA 0.241 55.170 54.840 0.148 0.000 0.848 4 L CB 2.053 44.263 42.059 0.251 0.000 1.334 4 L HN 1.205 nan 8.230 nan 0.000 0.407 5 S N 2.875 118.607 115.700 0.053 0.000 2.547 5 S HA 0.922 5.387 4.470 -0.008 0.000 0.270 5 S C -1.188 173.365 174.600 -0.079 0.000 1.150 5 S CA -0.582 57.550 58.200 -0.114 0.000 0.850 5 S CB 1.553 64.674 63.200 -0.132 0.000 1.118 5 S HN 1.148 nan 8.310 nan 0.000 0.461 6 F N -1.253 118.567 119.950 -0.217 0.000 2.654 6 F HA 0.945 5.467 4.527 -0.009 0.000 0.308 6 F C -0.390 175.194 175.800 -0.359 0.000 1.108 6 F CA -0.651 57.131 58.000 -0.363 0.000 0.957 6 F CB 1.166 39.774 39.000 -0.652 0.000 1.309 6 F HN 0.952 nan 8.300 nan 0.000 0.446 7 G N 1.185 109.901 108.800 -0.140 0.000 2.687 7 G HA2 0.618 4.573 3.960 -0.008 0.000 0.301 7 G HA3 0.618 4.573 3.960 -0.008 0.000 0.301 7 G C -2.349 172.416 174.900 -0.225 0.000 1.416 7 G CA -0.702 44.327 45.100 -0.118 0.000 1.005 7 G HN 0.518 nan 8.290 nan 0.000 0.509 8 F N 2.900 122.819 119.950 -0.051 0.000 2.359 8 F HA 0.352 4.874 4.527 -0.008 0.000 0.370 8 F C -1.630 174.032 175.800 -0.230 0.000 1.077 8 F CA -2.103 55.754 58.000 -0.238 0.000 1.136 8 F CB 2.686 41.333 39.000 -0.590 0.000 1.387 8 F HN 0.305 nan 8.300 nan 0.000 0.468 9 P HA -0.064 nan 4.420 nan 0.000 0.218 9 P C 0.286 177.588 177.300 0.003 0.000 1.149 9 P CA 1.319 64.428 63.100 0.016 0.000 0.817 9 P CB 0.258 31.962 31.700 0.008 0.000 0.785 10 T N -5.348 109.168 114.554 -0.063 0.000 2.754 10 T HA 0.524 4.869 4.350 -0.008 0.000 0.296 10 T C -1.279 173.326 174.700 -0.158 0.000 1.205 10 T CA -0.714 61.372 62.100 -0.023 0.000 1.009 10 T CB 0.786 69.698 68.868 0.073 0.000 1.368 10 T HN -0.308 nan 8.240 nan 0.000 0.509 11 F N 1.508 121.578 119.950 0.200 0.000 2.453 11 F HA 0.476 4.997 4.527 -0.009 0.000 0.358 11 F C -2.547 173.357 175.800 0.174 0.000 1.129 11 F CA -2.133 55.995 58.000 0.213 0.000 1.200 11 F CB 1.142 40.227 39.000 0.141 0.000 1.431 11 F HN 0.288 nan 8.300 nan 0.000 0.503 12 P HA 0.013 nan 4.420 nan 0.000 0.269 12 P C 0.781 178.212 177.300 0.218 0.000 1.215 12 P CA 0.185 63.408 63.100 0.205 0.000 0.780 12 P CB 0.798 32.593 31.700 0.157 0.000 0.898 13 S N -0.549 115.240 115.700 0.149 0.000 2.547 13 S HA -0.107 4.358 4.470 -0.008 0.000 0.235 13 S C 0.832 175.501 174.600 0.116 0.000 0.980 13 S CA 0.646 58.916 58.200 0.115 0.000 0.941 13 S CB -0.645 62.592 63.200 0.062 0.000 0.763 13 S HN 0.420 nan 8.310 nan 0.000 0.532 14 D N 2.344 122.823 120.400 0.131 0.000 2.563 14 D HA 0.193 4.828 4.640 -0.008 0.000 0.222 14 D C -0.454 175.947 176.300 0.168 0.000 1.145 14 D CA -0.177 53.895 54.000 0.120 0.000 1.001 14 D CB -0.054 40.802 40.800 0.092 0.000 1.049 14 D HN 0.187 nan 8.370 nan 0.000 0.515 15 Q N 1.761 121.688 119.800 0.212 0.000 2.230 15 Q HA 0.287 4.622 4.340 -0.008 0.000 0.253 15 Q C 0.608 176.732 176.000 0.206 0.000 0.919 15 Q CA -0.420 55.550 55.803 0.278 0.000 0.908 15 Q CB 2.179 31.175 28.738 0.429 0.000 1.245 15 Q HN 0.230 nan 8.270 nan 0.000 0.437 16 K N 0.815 121.312 120.400 0.162 0.000 2.474 16 K HA 0.196 4.511 4.320 -0.008 0.000 0.202 16 K C 0.228 176.832 176.600 0.007 0.000 1.248 16 K CA 0.204 56.538 56.287 0.078 0.000 0.946 16 K CB 0.813 33.340 32.500 0.046 0.000 1.102 16 K HN 0.395 nan 8.250 nan 0.000 0.541 17 N N 0.918 119.616 118.700 -0.003 0.000 2.238 17 N HA 0.175 4.910 4.740 -0.008 0.000 0.222 17 N C -0.282 175.074 175.510 -0.258 0.000 1.133 17 N CA 0.063 52.977 53.050 -0.227 0.000 0.854 17 N CB 1.157 39.400 38.487 -0.406 0.000 1.041 17 N HN 0.054 nan 8.380 nan 0.000 0.510 18 L N 1.189 122.342 121.223 -0.116 0.000 2.307 18 L HA 0.540 4.875 4.340 -0.008 0.000 0.284 18 L C -0.021 176.605 176.870 -0.406 0.000 1.023 18 L CA -0.632 54.034 54.840 -0.290 0.000 0.810 18 L CB 2.078 43.859 42.059 -0.463 0.000 1.231 18 L HN -0.175 nan 8.230 nan 0.000 0.423 19 I N 3.055 123.397 120.570 -0.380 0.000 2.304 19 I HA 0.248 4.413 4.170 -0.008 0.000 0.291 19 I C -0.705 175.214 176.117 -0.330 0.000 1.018 19 I CA -0.208 60.946 61.300 -0.243 0.000 1.260 19 I CB 0.680 38.594 38.000 -0.144 0.000 1.390 19 I HN 0.332 nan 8.210 nan 0.000 0.475 20 F N 5.180 125.118 119.950 -0.019 0.000 2.410 20 F HA 0.420 4.942 4.527 -0.009 0.000 0.349 20 F C 0.459 176.246 175.800 -0.021 0.000 1.117 20 F CA -0.335 57.652 58.000 -0.023 0.000 1.104 20 F CB 0.988 39.973 39.000 -0.026 0.000 1.122 20 F HN 0.390 nan 8.300 nan 0.000 0.483 21 Q N 1.630 121.512 119.800 0.136 0.000 2.394 21 Q HA 0.628 4.963 4.340 -0.008 0.000 0.273 21 Q C 0.494 176.528 176.000 0.057 0.000 1.089 21 Q CA -0.613 55.232 55.803 0.071 0.000 0.812 21 Q CB 2.492 31.248 28.738 0.029 0.000 1.353 21 Q HN 0.888 nan 8.270 nan 0.000 0.438 22 G N 2.148 110.966 108.800 0.029 0.000 2.550 22 G HA2 -0.307 3.648 3.960 -0.008 0.000 0.277 22 G HA3 -0.307 3.648 3.960 -0.008 0.000 0.277 22 G C -0.102 174.809 174.900 0.017 0.000 1.190 22 G CA 0.336 45.443 45.100 0.012 0.000 0.971 22 G HN 0.762 nan 8.290 nan 0.000 0.559 23 D N 1.972 122.378 120.400 0.010 0.000 2.328 23 D HA 0.417 5.052 4.640 -0.008 0.000 0.221 23 D C 1.397 177.703 176.300 0.010 0.000 1.072 23 D CA 0.822 54.824 54.000 0.003 0.000 0.850 23 D CB -0.106 40.694 40.800 -0.000 0.000 0.922 23 D HN 0.852 nan 8.370 nan 0.000 0.516 24 A N 1.528 124.378 122.820 0.050 0.000 2.511 24 A HA 0.297 4.612 4.320 -0.008 0.000 0.242 24 A C 0.505 178.117 177.584 0.047 0.000 1.069 24 A CA 0.229 52.322 52.037 0.094 0.000 0.763 24 A CB 0.150 19.261 19.000 0.185 0.000 1.001 24 A HN 0.253 nan 8.150 nan 0.000 0.498 25 Q N 1.294 121.079 119.800 -0.025 0.000 2.633 25 Q HA 0.573 4.908 4.340 -0.008 0.000 0.289 25 Q C -1.527 174.401 176.000 -0.120 0.000 0.940 25 Q CA -1.061 54.602 55.803 -0.233 0.000 0.785 25 Q CB 0.764 29.367 28.738 -0.224 0.000 1.467 25 Q HN 0.417 nan 8.270 nan 0.000 0.401 26 I N 1.456 121.927 120.570 -0.165 0.000 2.395 26 I HA 0.443 4.608 4.170 -0.008 0.000 0.289 26 I C -0.622 175.485 176.117 -0.017 0.000 1.023 26 I CA -0.358 60.926 61.300 -0.027 0.000 1.350 26 I CB 0.925 38.949 38.000 0.040 0.000 1.409 26 I HN 0.582 nan 8.210 nan 0.000 0.507 27 K N 4.376 124.789 120.400 0.021 0.000 2.565 27 K HA 0.324 4.639 4.320 -0.008 0.000 0.251 27 K C -0.290 176.342 176.600 0.053 0.000 0.956 27 K CA -0.975 55.327 56.287 0.024 0.000 0.809 27 K CB 1.718 34.222 32.500 0.008 0.000 1.267 27 K HN 0.729 nan 8.250 nan 0.000 0.438 28 N N 1.971 120.704 118.700 0.056 0.000 2.725 28 N HA -0.207 4.528 4.740 -0.008 0.000 0.251 28 N C -0.477 175.094 175.510 0.101 0.000 1.031 28 N CA 1.096 54.187 53.050 0.068 0.000 0.720 28 N CB -1.136 37.385 38.487 0.057 0.000 0.930 28 N HN 0.940 nan 8.380 nan 0.000 0.543 29 N N -2.563 116.213 118.700 0.127 0.000 2.708 29 N HA -0.221 4.514 4.740 -0.008 0.000 0.251 29 N C -0.239 175.430 175.510 0.267 0.000 1.123 29 N CA 1.517 54.679 53.050 0.187 0.000 0.739 29 N CB -0.818 37.759 38.487 0.149 0.000 1.113 29 N HN 0.822 nan 8.380 nan 0.000 0.561 30 A N -1.458 121.492 122.820 0.217 0.000 2.566 30 A HA 0.779 5.094 4.320 -0.008 0.000 0.292 30 A C -0.578 177.019 177.584 0.022 0.000 1.112 30 A CA -0.551 51.608 52.037 0.203 0.000 0.707 30 A CB 1.591 20.675 19.000 0.140 0.000 1.302 30 A HN 0.035 nan 8.150 nan 0.000 0.409 31 V N 2.378 122.166 119.914 -0.209 0.000 2.364 31 V HA 0.283 4.398 4.120 -0.008 0.000 0.272 31 V C -0.510 175.503 176.094 -0.134 0.000 1.036 31 V CA -0.399 61.733 62.300 -0.279 0.000 0.880 31 V CB 1.163 32.603 31.823 -0.639 0.000 0.991 31 V HN 0.762 nan 8.190 nan 0.000 0.460 32 Q N 5.012 124.781 119.800 -0.053 0.000 2.421 32 Q HA 0.376 4.711 4.340 -0.008 0.000 0.242 32 Q C 0.837 176.837 176.000 -0.001 0.000 1.024 32 Q CA -0.146 55.651 55.803 -0.009 0.000 0.891 32 Q CB 1.554 30.295 28.738 0.005 0.000 1.222 32 Q HN 0.697 nan 8.270 nan 0.000 0.483 33 L N 0.817 122.040 121.223 -0.000 0.000 2.056 33 L HA -0.101 4.234 4.340 -0.008 0.000 0.207 33 L C 1.190 178.074 176.870 0.022 0.000 1.078 33 L CA 1.164 56.002 54.840 -0.003 0.000 0.749 33 L CB -0.259 41.776 42.059 -0.039 0.000 0.901 33 L HN 0.461 nan 8.230 nan 0.000 0.433 34 T N -2.828 111.772 114.554 0.077 0.000 2.902 34 T HA 0.213 4.558 4.350 -0.008 0.000 0.283 34 T C -0.211 174.529 174.700 0.066 0.000 1.009 34 T CA -0.758 61.395 62.100 0.089 0.000 1.051 34 T CB 2.068 71.059 68.868 0.204 0.000 0.999 34 T HN -0.085 nan 8.240 nan 0.000 0.474 35 K N 1.367 121.790 120.400 0.039 0.000 2.489 35 K HA 0.283 4.598 4.320 -0.008 0.000 0.278 35 K C 0.065 176.670 176.600 0.009 0.000 1.000 35 K CA 0.103 56.398 56.287 0.013 0.000 1.012 35 K CB 0.012 32.511 32.500 -0.002 0.000 0.903 35 K HN 0.977 nan 8.250 nan 0.000 0.485 36 T N 2.474 117.026 114.554 -0.004 0.000 2.893 36 T HA 0.435 4.780 4.350 -0.008 0.000 0.293 36 T C -0.627 174.059 174.700 -0.024 0.000 1.027 36 T CA -0.509 61.585 62.100 -0.010 0.000 0.988 36 T CB 1.036 69.906 68.868 0.004 0.000 1.043 36 T HN 0.848 nan 8.240 nan 0.000 0.461 37 D N 2.660 123.039 120.400 -0.034 0.000 2.414 37 D HA 0.432 5.067 4.640 -0.008 0.000 0.259 37 D C 1.789 178.076 176.300 -0.022 0.000 1.269 37 D CA 0.188 54.167 54.000 -0.034 0.000 1.028 37 D CB -0.141 40.632 40.800 -0.045 0.000 1.093 37 D HN 0.565 nan 8.370 nan 0.000 0.545 38 S N -0.720 114.968 115.700 -0.020 0.000 2.400 38 S HA -0.220 4.245 4.470 -0.008 0.000 0.232 38 S C 1.585 176.179 174.600 -0.009 0.000 1.025 38 S CA 1.285 59.476 58.200 -0.014 0.000 0.993 38 S CB -1.115 nan 63.200 nan 0.000 0.808 38 S HN 0.588 nan 8.310 nan 0.000 0.478 39 N N 0.358 119.052 118.700 -0.010 0.000 2.515 39 N HA 0.244 4.979 4.740 -0.008 0.000 0.185 39 N C 1.001 176.511 175.510 0.000 0.000 1.109 39 N CA 0.222 53.270 53.050 -0.004 0.000 0.903 39 N CB 0.058 38.543 38.487 -0.004 0.000 0.969 39 N HN 0.596 nan 8.380 nan 0.000 0.450 40 G N 1.113 109.912 108.800 -0.002 0.000 2.137 40 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.237 40 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.237 40 G C -0.503 174.402 174.900 0.009 0.000 1.002 40 G CA -0.333 44.770 45.100 0.005 0.000 0.702 40 G HN 0.401 nan 8.290 nan 0.000 0.515 41 N N 1.609 120.309 118.700 -0.000 0.000 2.456 41 N HA 0.517 5.252 4.740 -0.008 0.000 0.296 41 N C -2.473 173.028 175.510 -0.015 0.000 1.102 41 N CA -1.658 51.395 53.050 0.005 0.000 0.924 41 N CB 2.110 40.596 38.487 -0.001 0.000 1.186 41 N HN 0.107 nan 8.380 nan 0.000 0.492 42 P HA 0.020 nan 4.420 nan 0.000 0.272 42 P C -0.650 176.514 177.300 -0.226 0.000 1.223 42 P CA -0.156 62.954 63.100 0.017 0.000 0.784 42 P CB 1.070 32.891 31.700 0.201 0.000 0.923 43 V N -1.360 118.435 119.914 -0.198 0.000 3.074 43 V HA 0.885 5.000 4.120 -0.008 0.000 0.314 43 V C -0.190 175.804 176.094 -0.166 0.000 1.117 43 V CA -1.313 60.785 62.300 -0.336 0.000 1.014 43 V CB 1.285 33.006 31.823 -0.170 0.000 1.057 43 V HN 0.726 nan 8.190 nan 0.000 0.438 44 A N 1.070 123.804 122.820 -0.144 0.000 2.272 44 A HA 0.698 5.013 4.320 -0.008 0.000 0.275 44 A C 0.792 178.406 177.584 0.050 0.000 1.096 44 A CA 0.195 52.280 52.037 0.081 0.000 0.822 44 A CB 0.129 19.217 19.000 0.147 0.000 1.088 44 A HN 2.204 nan 8.150 nan 0.000 0.495 45 S N -0.795 114.951 115.700 0.076 0.000 3.572 45 S HA -0.112 4.353 4.470 -0.008 0.000 0.394 45 S C -0.057 174.562 174.600 0.031 0.000 0.923 45 S CA 1.128 59.356 58.200 0.047 0.000 1.291 45 S CB -1.606 61.612 63.200 0.030 0.000 0.914 45 S HN 1.544 nan 8.310 nan 0.000 0.545 46 T N 0.599 115.178 114.554 0.041 0.000 2.933 46 T HA 0.662 5.007 4.350 -0.008 0.000 0.305 46 T C -0.843 173.864 174.700 0.013 0.000 1.092 46 T CA -0.441 61.675 62.100 0.025 0.000 1.008 46 T CB 1.534 70.423 68.868 0.034 0.000 1.102 46 T HN 0.269 nan 8.240 nan 0.000 0.469 47 V N 2.727 122.637 119.914 -0.006 0.000 2.760 47 V HA 0.941 5.056 4.120 -0.008 0.000 0.309 47 V C 0.366 176.443 176.094 -0.028 0.000 1.077 47 V CA -0.530 61.751 62.300 -0.032 0.000 0.910 47 V CB 2.005 33.805 31.823 -0.038 0.000 1.008 47 V HN 1.192 nan 8.190 nan 0.000 0.424 48 G N 3.370 112.144 108.800 -0.044 0.000 2.733 48 G HA2 0.817 4.772 3.960 -0.008 0.000 0.297 48 G HA3 0.817 4.772 3.960 -0.008 0.000 0.297 48 G C -1.524 173.360 174.900 -0.026 0.000 1.422 48 G CA -0.791 44.299 45.100 -0.017 0.000 0.942 48 G HN 0.601 nan 8.290 nan 0.000 0.510 49 R N -0.222 120.284 120.500 0.010 0.000 2.764 49 R HA 0.703 5.038 4.340 -0.008 0.000 0.270 49 R C -0.975 175.339 176.300 0.023 0.000 1.014 49 R CA -0.935 55.184 56.100 0.032 0.000 0.904 49 R CB 2.486 32.813 30.300 0.045 0.000 1.236 49 R HN 0.750 nan 8.270 nan 0.000 0.466 50 I N -1.455 119.114 120.570 -0.002 0.000 2.894 50 I HA 0.659 4.824 4.170 -0.008 0.000 0.302 50 I C -1.402 174.652 176.117 -0.105 0.000 1.188 50 I CA -1.182 60.032 61.300 -0.144 0.000 1.014 50 I CB 2.322 40.156 38.000 -0.277 0.000 1.242 50 I HN 0.375 nan 8.210 nan 0.000 0.430 51 L N 3.621 124.764 121.223 -0.133 0.000 2.434 51 L HA 0.509 4.844 4.340 -0.008 0.000 0.260 51 L C -1.098 175.786 176.870 0.024 0.000 0.983 51 L CA -0.619 54.176 54.840 -0.076 0.000 0.820 51 L CB 2.578 44.564 42.059 -0.122 0.000 1.361 51 L HN 0.561 nan 8.230 nan 0.000 0.410 52 F N 0.850 120.789 119.950 -0.018 0.000 2.443 52 F HA 0.149 4.671 4.527 -0.008 0.000 0.353 52 F C 1.513 177.232 175.800 -0.134 0.000 1.101 52 F CA 0.199 58.124 58.000 -0.125 0.000 1.226 52 F CB 1.598 40.401 39.000 -0.328 0.000 1.140 52 F HN 0.648 nan 8.300 nan 0.000 0.557 53 S N 4.303 119.582 115.700 -0.702 0.000 2.368 53 S HA -0.015 4.450 4.470 -0.008 0.000 0.225 53 S C 1.081 175.465 174.600 -0.361 0.000 1.030 53 S CA 0.414 58.330 58.200 -0.472 0.000 0.999 53 S CB -0.848 62.079 63.200 -0.455 0.000 0.844 53 S HN 0.839 nan 8.310 nan 0.000 0.459 54 A N 2.075 124.599 122.820 -0.493 0.000 2.488 54 A HA 0.325 4.640 4.320 -0.008 0.000 0.249 54 A C 0.271 177.934 177.584 0.132 0.000 1.083 54 A CA -0.352 51.647 52.037 -0.062 0.000 0.768 54 A CB -0.028 19.081 19.000 0.182 0.000 1.017 54 A HN 0.617 nan 8.150 nan 0.000 0.496 55 Q N 0.884 120.763 119.800 0.131 0.000 2.293 55 Q HA 0.417 4.752 4.340 -0.008 0.000 0.251 55 Q C -0.649 175.590 176.000 0.400 0.000 0.930 55 Q CA -0.365 55.575 55.803 0.228 0.000 0.893 55 Q CB 1.445 30.297 28.738 0.190 0.000 1.215 55 Q HN 0.544 nan 8.270 nan 0.000 0.425 56 V N 1.947 122.053 119.914 0.320 0.000 2.481 56 V HA 0.099 4.214 4.120 -0.008 0.000 0.286 56 V C -0.271 175.899 176.094 0.126 0.000 1.042 56 V CA -0.509 61.947 62.300 0.259 0.000 0.928 56 V CB 1.163 33.090 31.823 0.173 0.000 0.986 56 V HN 0.738 nan 8.190 nan 0.000 0.462 57 H N 3.868 122.765 119.070 -0.288 0.000 2.872 57 H HA 0.201 4.753 4.556 -0.007 0.000 0.273 57 H C 0.684 175.789 175.328 -0.371 0.000 1.205 57 H CA -0.712 54.796 56.048 -0.900 0.000 1.342 57 H CB 1.073 30.099 29.762 -1.228 0.000 1.469 57 H HN 0.618 nan 8.280 nan 0.000 0.487 58 L N 7.073 128.244 121.223 -0.087 0.000 2.072 58 L HA 0.036 4.371 4.340 -0.008 0.000 0.205 58 L C -0.069 176.902 176.870 0.168 0.000 1.079 58 L CA 0.911 55.815 54.840 0.107 0.000 0.752 58 L CB 0.072 42.269 42.059 0.229 0.000 0.906 58 L HN 0.622 nan 8.230 nan 0.000 0.436 59 W N -1.318 119.857 121.300 -0.208 0.000 3.074 59 W HA 0.494 5.151 4.660 -0.005 0.000 0.332 59 W C -1.157 175.188 176.519 -0.290 0.000 1.253 59 W CA -0.981 56.231 57.345 -0.222 0.000 1.180 59 W CB 0.679 30.095 29.460 -0.074 0.000 1.445 59 W HN -0.066 nan 8.180 nan 0.000 0.573 60 E N 1.717 121.860 120.200 -0.095 0.000 2.325 60 E HA 0.194 4.539 4.350 -0.008 0.000 0.248 60 E C 0.707 177.347 176.600 0.067 0.000 0.912 60 E CA -0.258 56.049 56.400 -0.156 0.000 0.782 60 E CB 2.242 31.794 29.700 -0.246 0.000 1.264 60 E HN 0.374 nan 8.360 nan 0.000 0.417 61 K N 2.446 122.877 120.400 0.053 0.000 2.020 61 K HA -0.189 4.126 4.320 -0.008 0.000 0.212 61 K C 1.904 178.585 176.600 0.133 0.000 1.050 61 K CA 2.351 58.761 56.287 0.205 0.000 0.929 61 K CB -0.738 31.853 32.500 0.153 0.000 0.714 61 K HN 0.560 nan 8.250 nan 0.000 0.443 62 S N 0.187 115.938 115.700 0.084 0.000 2.381 62 S HA -0.230 4.235 4.470 -0.008 0.000 0.230 62 S C 1.870 176.525 174.600 0.092 0.000 1.052 62 S CA 2.828 61.077 58.200 0.082 0.000 1.068 62 S CB -0.623 62.623 63.200 0.075 0.000 0.918 62 S HN 0.837 nan 8.310 nan 0.000 0.448 63 S N -0.851 114.902 115.700 0.088 0.000 2.540 63 S HA 0.341 4.806 4.470 -0.008 0.000 0.218 63 S C 0.767 175.445 174.600 0.130 0.000 0.977 63 S CA 0.931 59.199 58.200 0.113 0.000 0.918 63 S CB 0.134 63.386 63.200 0.088 0.000 0.806 63 S HN 0.911 nan 8.310 nan 0.000 0.496 64 S N 0.788 116.561 115.700 0.123 0.000 3.635 64 S HA -0.182 4.283 4.470 -0.008 0.000 0.328 64 S C 0.021 174.681 174.600 0.099 0.000 1.135 64 S CA 0.323 58.602 58.200 0.132 0.000 0.942 64 S CB -1.487 61.789 63.200 0.127 0.000 0.930 64 S HN 0.794 nan 8.310 nan 0.000 0.512 65 R N 0.042 120.564 120.500 0.036 0.000 2.540 65 R HA 0.733 5.068 4.340 -0.008 0.000 0.287 65 R C -0.529 175.780 176.300 0.014 0.000 0.980 65 R CA -0.647 55.415 56.100 -0.063 0.000 0.966 65 R CB 1.780 31.917 30.300 -0.271 0.000 1.106 65 R HN 0.162 nan 8.270 nan 0.000 0.480 66 V N 1.365 121.288 119.914 0.016 0.000 2.709 66 V HA 0.454 4.569 4.120 -0.008 0.000 0.308 66 V C -0.190 175.955 176.094 0.086 0.000 1.062 66 V CA -1.095 61.272 62.300 0.111 0.000 0.901 66 V CB 1.881 33.791 31.823 0.144 0.000 1.003 66 V HN 0.960 nan 8.190 nan 0.000 0.425 67 A N 3.164 126.072 122.820 0.147 0.000 2.407 67 A HA 0.488 4.803 4.320 -0.008 0.000 0.248 67 A C 0.168 177.896 177.584 0.240 0.000 1.082 67 A CA -0.151 51.982 52.037 0.159 0.000 0.785 67 A CB 0.183 19.304 19.000 0.203 0.000 1.020 67 A HN 0.840 nan 8.150 nan 0.000 0.489 68 N N 1.232 120.002 118.700 0.117 0.000 2.424 68 N HA 0.579 5.314 4.740 -0.008 0.000 0.271 68 N C -1.307 174.245 175.510 0.070 0.000 0.985 68 N CA -0.247 52.812 53.050 0.015 0.000 0.921 68 N CB 0.833 39.279 38.487 -0.068 0.000 1.149 68 N HN 0.513 nan 8.380 nan 0.000 0.492 69 F N 0.798 120.778 119.950 0.049 0.000 2.650 69 F HA 0.607 5.130 4.527 -0.008 0.000 0.320 69 F C -1.418 174.299 175.800 -0.138 0.000 1.091 69 F CA -0.982 56.941 58.000 -0.129 0.000 0.962 69 F CB 1.141 40.073 39.000 -0.114 0.000 1.363 69 F HN 0.425 nan 8.300 nan 0.000 0.482 70 Q N 1.038 120.854 119.800 0.027 0.000 2.327 70 Q HA 0.534 4.869 4.340 -0.008 0.000 0.265 70 Q C -1.886 174.078 176.000 -0.060 0.000 0.993 70 Q CA -0.933 54.895 55.803 0.043 0.000 0.885 70 Q CB 1.865 30.572 28.738 -0.052 0.000 1.379 70 Q HN 0.829 nan 8.270 nan 0.000 0.408 71 S N 1.915 117.711 115.700 0.160 0.000 2.498 71 S HA 0.339 4.804 4.470 -0.008 0.000 0.317 71 S C -1.209 173.547 174.600 0.260 0.000 1.090 71 S CA -0.376 58.002 58.200 0.297 0.000 1.089 71 S CB 1.440 64.794 63.200 0.257 0.000 0.997 71 S HN 0.607 nan 8.310 nan 0.000 0.470 72 Q N 4.250 124.253 119.800 0.338 0.000 2.333 72 Q HA 0.697 5.032 4.340 -0.008 0.000 0.267 72 Q C -1.356 174.932 176.000 0.480 0.000 1.012 72 Q CA -0.774 55.154 55.803 0.208 0.000 0.824 72 Q CB 0.898 29.701 28.738 0.109 0.000 1.290 72 Q HN 0.710 nan 8.270 nan 0.000 0.449 73 F N -0.364 119.746 119.950 0.267 0.000 2.711 73 F HA 0.755 5.277 4.527 -0.008 0.000 0.313 73 F C -1.294 174.610 175.800 0.173 0.000 1.141 73 F CA -1.053 57.114 58.000 0.278 0.000 0.941 73 F CB 1.574 40.742 39.000 0.279 0.000 1.349 73 F HN 0.342 nan 8.300 nan 0.000 0.464 74 S N 1.299 117.250 115.700 0.420 0.000 2.541 74 S HA 0.878 5.343 4.470 -0.008 0.000 0.280 74 S C -1.434 173.360 174.600 0.323 0.000 1.112 74 S CA -0.537 57.803 58.200 0.233 0.000 0.925 74 S CB 1.078 64.360 63.200 0.136 0.000 1.067 74 S HN 1.117 nan 8.310 nan 0.000 0.479 75 F N 1.022 121.027 119.950 0.091 0.000 2.685 75 F HA 0.892 5.414 4.527 -0.008 0.000 0.315 75 F C -0.756 175.090 175.800 0.077 0.000 1.126 75 F CA -0.767 57.263 58.000 0.049 0.000 0.950 75 F CB 1.231 40.224 39.000 -0.012 0.000 1.360 75 F HN 0.567 nan 8.300 nan 0.000 0.469 76 S N 1.278 117.103 115.700 0.209 0.000 2.564 76 S HA 0.860 5.325 4.470 -0.008 0.000 0.274 76 S C -1.711 173.020 174.600 0.218 0.000 1.124 76 S CA -0.890 57.379 58.200 0.115 0.000 0.869 76 S CB 1.813 65.054 63.200 0.069 0.000 1.105 76 S HN 0.897 nan 8.310 nan 0.000 0.472 77 L N 1.634 122.956 121.223 0.164 0.000 2.362 77 L HA 0.767 5.102 4.340 -0.008 0.000 0.271 77 L C -0.327 176.553 176.870 0.017 0.000 1.002 77 L CA -0.784 54.106 54.840 0.085 0.000 0.818 77 L CB 1.913 44.048 42.059 0.127 0.000 1.298 77 L HN 0.578 nan 8.230 nan 0.000 0.420 78 K N 1.381 121.769 120.400 -0.019 0.000 2.508 78 K HA 0.762 5.077 4.320 -0.008 0.000 0.260 78 K C -1.632 174.958 176.600 -0.017 0.000 0.949 78 K CA -0.435 55.843 56.287 -0.016 0.000 0.834 78 K CB 2.495 34.999 32.500 0.006 0.000 1.365 78 K HN 0.599 nan 8.250 nan 0.000 0.437 79 S N 2.171 117.860 115.700 -0.019 0.000 2.558 79 S HA 0.431 4.896 4.470 -0.008 0.000 0.277 79 S C -2.368 172.231 174.600 -0.002 0.000 1.143 79 S CA -0.830 57.372 58.200 0.003 0.000 0.865 79 S CB 1.291 64.451 63.200 -0.066 0.000 1.102 79 S HN 0.357 nan 8.310 nan 0.000 0.454 80 P HA 0.111 nan 4.420 nan 0.000 0.218 80 P C -0.115 177.182 177.300 -0.004 0.000 1.149 80 P CA 0.787 63.906 63.100 0.032 0.000 0.817 80 P CB 0.064 31.811 31.700 0.078 0.000 0.785 81 L N -1.390 119.812 121.223 -0.035 0.000 2.439 81 L HA 0.163 4.498 4.340 -0.008 0.000 0.259 81 L C 1.660 178.453 176.870 -0.129 0.000 1.129 81 L CA -0.303 54.488 54.840 -0.081 0.000 0.803 81 L CB 0.448 42.432 42.059 -0.125 0.000 1.161 81 L HN -0.219 nan 8.230 nan 0.000 0.462 82 S N 0.138 115.761 115.700 -0.128 0.000 2.469 82 S HA -0.067 4.398 4.470 -0.008 0.000 0.238 82 S C 0.546 174.998 174.600 -0.246 0.000 0.998 82 S CA 0.908 59.020 58.200 -0.147 0.000 0.957 82 S CB -0.393 62.746 63.200 -0.101 0.000 0.764 82 S HN 0.636 nan 8.310 nan 0.000 0.514 83 N N -0.712 117.735 118.700 -0.421 0.000 2.525 83 N HA 0.600 5.335 4.740 -0.008 0.000 0.270 83 N C -0.705 174.308 175.510 -0.828 0.000 1.321 83 N CA -0.077 52.559 53.050 -0.689 0.000 0.797 83 N CB 1.941 39.784 38.487 -1.072 0.000 1.529 83 N HN 0.231 nan 8.380 nan 0.000 0.491 84 G N -0.817 107.584 108.800 -0.664 0.000 2.727 84 G HA2 0.835 4.790 3.960 -0.008 0.000 0.289 84 G HA3 0.835 4.790 3.960 -0.008 0.000 0.289 84 G C -1.847 173.028 174.900 -0.041 0.000 1.418 84 G CA -0.175 44.719 45.100 -0.342 0.000 0.818 84 G HN 0.692 nan 8.290 nan 0.000 0.486 85 A N -1.164 121.726 122.820 0.116 0.000 2.593 85 A HA 0.761 5.077 4.320 -0.008 0.000 0.290 85 A C -0.323 177.450 177.584 0.316 0.000 1.126 85 A CA -0.320 51.855 52.037 0.230 0.000 0.695 85 A CB 1.326 20.464 19.000 0.230 0.000 1.290 85 A HN 0.454 nan 8.150 nan 0.000 0.414 86 D N -0.464 120.130 120.400 0.324 0.000 2.380 86 D HA 0.389 5.024 4.640 -0.008 0.000 0.212 86 D C 0.762 177.222 176.300 0.267 0.000 1.021 86 D CA 1.624 55.763 54.000 0.232 0.000 0.884 86 D CB 1.179 42.066 40.800 0.144 0.000 1.001 86 D HN 1.154 nan 8.370 nan 0.000 0.506 87 G N 0.816 109.817 108.800 0.336 0.000 2.361 87 G HA2 0.195 4.150 3.960 -0.008 0.000 0.305 87 G HA3 0.195 4.150 3.960 -0.008 0.000 0.305 87 G C -1.921 173.001 174.900 0.036 0.000 1.367 87 G CA -0.793 44.481 45.100 0.291 0.000 0.951 87 G HN 0.087 nan 8.290 nan 0.000 0.615 88 I N -0.031 120.588 120.570 0.082 0.000 2.846 88 I HA 0.873 5.038 4.170 -0.008 0.000 0.307 88 I C -0.190 175.945 176.117 0.029 0.000 1.053 88 I CA -0.995 60.254 61.300 -0.085 0.000 1.050 88 I CB 2.006 39.830 38.000 -0.293 0.000 1.239 88 I HN 1.535 nan 8.210 nan 0.000 0.439 89 A N 5.388 128.226 122.820 0.030 0.000 2.517 89 A HA 0.554 4.869 4.320 -0.008 0.000 0.297 89 A C -1.694 175.965 177.584 0.125 0.000 1.050 89 A CA -0.411 51.709 52.037 0.138 0.000 0.694 89 A CB 1.111 20.141 19.000 0.051 0.000 1.277 89 A HN 0.621 nan 8.150 nan 0.000 0.400 90 F N 3.434 123.361 119.950 -0.039 0.000 2.394 90 F HA 0.779 5.301 4.527 -0.009 0.000 0.340 90 F C -0.775 174.969 175.800 -0.093 0.000 1.105 90 F CA -1.216 56.508 58.000 -0.460 0.000 1.124 90 F CB 0.685 39.418 39.000 -0.446 0.000 1.145 90 F HN 0.611 nan 8.300 nan 0.000 0.505 91 F N 5.005 124.204 119.950 -1.252 0.000 2.662 91 F HA 0.783 5.306 4.527 -0.007 0.000 0.312 91 F C -2.027 173.233 175.800 -0.900 0.000 1.113 91 F CA -2.120 55.358 58.000 -0.869 0.000 0.951 91 F CB 0.961 39.672 39.000 -0.482 0.000 1.344 91 F HN 0.287 nan 8.300 nan 0.000 0.462 92 I N 2.200 122.448 120.570 -0.537 0.000 2.466 92 I HA 0.836 5.002 4.170 -0.008 0.000 0.289 92 I C -0.414 175.591 176.117 -0.187 0.000 1.026 92 I CA -0.870 60.155 61.300 -0.458 0.000 1.078 92 I CB 1.492 39.305 38.000 -0.313 0.000 1.249 92 I HN 1.059 nan 8.210 nan 0.000 0.429 93 A N 6.762 129.479 122.820 -0.172 0.000 2.588 93 A HA 0.860 5.175 4.320 -0.008 0.000 0.290 93 A C -2.991 174.573 177.584 -0.034 0.000 1.136 93 A CA -1.595 50.419 52.037 -0.039 0.000 0.681 93 A CB 1.409 20.454 19.000 0.076 0.000 1.282 93 A HN 0.386 nan 8.150 nan 0.000 0.421 94 P HA 0.173 nan 4.420 nan 0.000 0.267 94 P C -1.989 175.307 177.300 -0.007 0.000 1.200 94 P CA -0.559 62.547 63.100 0.010 0.000 0.772 94 P CB 0.264 31.970 31.700 0.010 0.000 0.855 95 P HA -0.208 nan 4.420 nan 0.000 0.216 95 P C 0.640 177.920 177.300 -0.034 0.000 1.150 95 P CA 1.613 64.700 63.100 -0.021 0.000 0.843 95 P CB -0.216 31.474 31.700 -0.017 0.000 0.787 96 D N -2.542 117.841 120.400 -0.028 0.000 2.328 96 D HA -0.016 4.619 4.640 -0.008 0.000 0.226 96 D C 0.349 176.634 176.300 -0.025 0.000 1.066 96 D CA 0.134 54.116 54.000 -0.031 0.000 0.861 96 D CB -1.393 39.388 40.800 -0.032 0.000 0.912 96 D HN -0.004 nan 8.370 nan 0.000 0.521 97 T N 0.633 115.177 114.554 -0.016 0.000 2.933 97 T HA 0.260 4.605 4.350 -0.008 0.000 0.306 97 T C 0.137 174.831 174.700 -0.011 0.000 1.045 97 T CA 0.441 62.535 62.100 -0.010 0.000 1.143 97 T CB 0.231 69.118 68.868 0.032 0.000 1.003 97 T HN 0.426 nan 8.240 nan 0.000 0.540 98 T N 2.542 117.076 114.554 -0.033 0.000 2.883 98 T HA 0.562 4.907 4.350 -0.008 0.000 0.296 98 T C 0.095 174.755 174.700 -0.067 0.000 1.117 98 T CA -1.030 61.047 62.100 -0.037 0.000 1.006 98 T CB 0.754 69.603 68.868 -0.033 0.000 1.191 98 T HN 0.589 nan 8.240 nan 0.000 0.508 99 I N 2.686 123.217 120.570 -0.066 0.000 2.742 99 I HA 0.146 4.311 4.170 -0.008 0.000 0.287 99 I C -1.987 174.083 176.117 -0.079 0.000 1.186 99 I CA -1.305 59.941 61.300 -0.090 0.000 1.417 99 I CB -0.024 37.936 38.000 -0.067 0.000 1.377 99 I HN 0.468 nan 8.210 nan 0.000 0.556 100 P HA 0.126 nan 4.420 nan 0.000 0.271 100 P C -0.193 177.079 177.300 -0.046 0.000 1.218 100 P CA -0.205 62.853 63.100 -0.070 0.000 0.780 100 P CB 0.561 32.213 31.700 -0.081 0.000 0.901 101 S N 1.580 117.261 115.700 -0.033 0.000 2.516 101 S HA 0.415 4.880 4.470 -0.008 0.000 0.282 101 S C 1.259 175.850 174.600 -0.015 0.000 1.286 101 S CA 0.273 58.459 58.200 -0.022 0.000 1.066 101 S CB -0.999 62.190 63.200 -0.018 0.000 0.884 101 S HN 0.888 nan 8.310 nan 0.000 0.491 102 G N 1.863 110.656 108.800 -0.011 0.000 2.198 102 G HA2 -0.155 3.800 3.960 -0.008 0.000 0.257 102 G HA3 -0.155 3.800 3.960 -0.008 0.000 0.257 102 G C 0.611 175.512 174.900 0.002 0.000 1.042 102 G CA 0.795 45.894 45.100 -0.002 0.000 0.791 102 G HN 1.955 nan 8.290 nan 0.000 0.502 103 S N -0.677 115.019 115.700 -0.007 0.000 2.618 103 S HA 0.582 5.047 4.470 -0.008 0.000 0.242 103 S C 1.335 175.937 174.600 0.004 0.000 0.972 103 S CA 0.521 58.720 58.200 -0.002 0.000 1.004 103 S CB 0.762 63.943 63.200 -0.032 0.000 0.778 103 S HN 1.420 nan 8.310 nan 0.000 0.459 104 G N 0.664 109.471 108.800 0.013 0.000 2.570 104 G HA2 0.513 4.468 3.960 -0.008 0.000 0.276 104 G HA3 0.513 4.468 3.960 -0.008 0.000 0.276 104 G C 0.894 175.822 174.900 0.047 0.000 1.346 104 G CA -0.125 44.987 45.100 0.020 0.000 1.034 104 G HN 1.097 nan 8.290 nan 0.000 0.512 105 G N -0.482 108.351 108.800 0.055 0.000 2.627 105 G HA2 -0.022 3.933 3.960 -0.008 0.000 0.312 105 G HA3 -0.022 3.933 3.960 -0.008 0.000 0.312 105 G C 1.590 176.553 174.900 0.105 0.000 1.299 105 G CA 1.069 46.217 45.100 0.080 0.000 0.989 105 G HN 1.844 nan 8.290 nan 0.000 0.547 106 G N -0.350 108.541 108.800 0.151 0.000 2.527 106 G HA2 0.090 4.045 3.960 -0.008 0.000 0.219 106 G HA3 0.090 4.045 3.960 -0.008 0.000 0.219 106 G C 1.641 176.709 174.900 0.279 0.000 1.117 106 G CA 1.234 46.477 45.100 0.237 0.000 0.759 106 G HN 0.692 nan 8.290 nan 0.000 0.556 107 L N -0.312 121.018 121.223 0.178 0.000 2.599 107 L HA 0.268 4.603 4.340 -0.008 0.000 0.230 107 L C 1.201 178.135 176.870 0.106 0.000 1.141 107 L CA -0.107 54.810 54.840 0.129 0.000 0.877 107 L CB -0.166 41.941 42.059 0.079 0.000 1.009 107 L HN 0.158 nan 8.230 nan 0.000 0.447 108 L N 0.260 121.520 121.223 0.061 0.000 4.312 108 L HA -0.322 4.013 4.340 -0.008 0.000 0.427 108 L C 1.211 178.017 176.870 -0.107 0.000 1.149 108 L CA 0.421 55.248 54.840 -0.022 0.000 0.978 108 L CB -2.496 39.561 42.059 -0.004 0.000 1.963 108 L HN 0.563 nan 8.230 nan 0.000 0.970 109 G N -1.082 107.665 108.800 -0.088 0.000 2.155 109 G HA2 -0.330 3.625 3.960 -0.008 0.000 0.257 109 G HA3 -0.330 3.625 3.960 -0.008 0.000 0.257 109 G C 0.650 175.390 174.900 -0.265 0.000 0.983 109 G CA 0.574 45.584 45.100 -0.151 0.000 0.676 109 G HN 0.429 nan 8.290 nan 0.000 0.528 110 L N -2.166 118.903 121.223 -0.256 0.000 2.388 110 L HA 0.471 4.806 4.340 -0.008 0.000 0.209 110 L C 0.867 177.389 176.870 -0.579 0.000 1.061 110 L CA 0.334 54.867 54.840 -0.512 0.000 0.834 110 L CB 0.107 41.837 42.059 -0.549 0.000 1.029 110 L HN 0.148 nan 8.230 nan 0.000 0.473 111 F N -0.364 119.477 119.950 -0.181 0.000 2.579 111 F HA 0.647 5.170 4.527 -0.007 0.000 0.324 111 F C 0.378 176.102 175.800 -0.126 0.000 1.058 111 F CA -1.247 56.660 58.000 -0.155 0.000 0.944 111 F CB 1.107 40.000 39.000 -0.178 0.000 1.245 111 F HN -0.295 nan 8.300 nan 0.000 0.477 112 A N 2.816 125.692 122.820 0.093 0.000 2.331 112 A HA 0.467 4.782 4.320 -0.008 0.000 0.283 112 A C -1.640 175.950 177.584 0.010 0.000 1.142 112 A CA -1.436 50.616 52.037 0.024 0.000 0.812 112 A CB 0.171 19.173 19.000 0.003 0.000 1.074 112 A HN 0.568 nan 8.150 nan 0.000 0.497 113 P HA -0.210 nan 4.420 nan 0.000 0.216 113 P C 1.471 178.742 177.300 -0.048 0.000 1.153 113 P CA 2.201 65.280 63.100 -0.035 0.000 0.858 113 P CB 0.006 31.699 31.700 -0.012 0.000 0.789 114 G N -0.655 108.127 108.800 -0.029 0.000 2.471 114 G HA2 -0.142 3.813 3.960 -0.008 0.000 0.219 114 G HA3 -0.142 3.813 3.960 -0.008 0.000 0.219 114 G C 1.218 176.095 174.900 -0.038 0.000 1.125 114 G CA 1.485 46.567 45.100 -0.030 0.000 0.775 114 G HN 0.475 nan 8.290 nan 0.000 0.548 115 T N -3.488 111.046 114.554 -0.033 0.000 3.170 115 T HA 0.572 4.917 4.350 -0.008 0.000 0.288 115 T C 2.080 176.750 174.700 -0.050 0.000 0.992 115 T CA 0.886 62.968 62.100 -0.030 0.000 0.909 115 T CB 0.714 69.584 68.868 0.003 0.000 1.133 115 T HN 0.211 nan 8.240 nan 0.000 0.530 116 A N 2.190 124.939 122.820 -0.118 0.000 2.042 116 A HA -0.171 4.144 4.320 -0.008 0.000 0.222 116 A C 2.072 179.366 177.584 -0.484 0.000 1.167 116 A CA 1.505 53.356 52.037 -0.309 0.000 0.649 116 A CB -0.509 18.228 19.000 -0.438 0.000 0.809 116 A HN 0.665 nan 8.150 nan 0.000 0.457 117 Q N -1.265 118.341 119.800 -0.325 0.000 2.159 117 Q HA 0.117 4.452 4.340 -0.008 0.000 0.217 117 Q C -0.276 175.629 176.000 -0.157 0.000 0.818 117 Q CA -0.353 55.272 55.803 -0.298 0.000 1.008 117 Q CB 0.288 28.858 28.738 -0.280 0.000 1.148 117 Q HN 0.506 nan 8.270 nan 0.000 0.491 118 N N 1.800 120.439 118.700 -0.102 0.000 2.521 118 N HA 0.003 4.738 4.740 -0.008 0.000 0.236 118 N C 0.920 176.419 175.510 -0.017 0.000 1.067 118 N CA 0.270 53.292 53.050 -0.048 0.000 0.939 118 N CB 1.168 39.637 38.487 -0.030 0.000 1.201 118 N HN 0.167 nan 8.380 nan 0.000 0.511 119 T N -0.308 114.236 114.554 -0.018 0.000 2.849 119 T HA -0.117 4.228 4.350 -0.008 0.000 0.270 119 T C 1.539 176.252 174.700 0.022 0.000 1.066 119 T CA 1.162 63.267 62.100 0.009 0.000 1.130 119 T CB -0.051 68.819 68.868 0.003 0.000 0.864 119 T HN 0.279 nan 8.240 nan 0.000 0.481 120 S N 1.309 117.017 115.700 0.013 0.000 2.489 120 S HA 0.401 4.866 4.470 -0.008 0.000 0.228 120 S C 2.019 176.630 174.600 0.018 0.000 0.995 120 S CA 0.425 58.634 58.200 0.016 0.000 0.934 120 S CB -0.204 63.002 63.200 0.010 0.000 0.771 120 S HN 0.778 nan 8.310 nan 0.000 0.522 121 A N 1.443 124.275 122.820 0.019 0.000 2.423 121 A HA 0.337 4.652 4.320 -0.008 0.000 0.246 121 A C 0.305 177.905 177.584 0.026 0.000 1.278 121 A CA -0.358 51.690 52.037 0.018 0.000 0.903 121 A CB 0.154 19.162 19.000 0.012 0.000 0.997 121 A HN 0.294 nan 8.150 nan 0.000 0.510 122 N N -0.188 118.535 118.700 0.039 0.000 2.357 122 N HA 0.391 5.126 4.740 -0.008 0.000 0.284 122 N C -1.379 174.144 175.510 0.022 0.000 1.236 122 N CA -0.355 52.714 53.050 0.032 0.000 0.774 122 N CB 1.427 39.982 38.487 0.114 0.000 1.534 122 N HN 0.229 nan 8.380 nan 0.000 0.478 123 Q N 1.187 120.979 119.800 -0.013 0.000 2.695 123 Q HA 0.502 4.837 4.340 -0.008 0.000 0.246 123 Q C -1.625 174.355 176.000 -0.033 0.000 0.961 123 Q CA -0.410 55.393 55.803 0.001 0.000 0.708 123 Q CB 2.144 30.892 28.738 0.018 0.000 1.282 123 Q HN 0.355 nan 8.270 nan 0.000 0.482 124 V N 3.038 122.936 119.914 -0.027 0.000 3.036 124 V HA 0.540 4.655 4.120 -0.008 0.000 0.288 124 V C -1.990 174.104 176.094 0.001 0.000 1.407 124 V CA -0.468 61.802 62.300 -0.051 0.000 0.983 124 V CB 2.123 33.821 31.823 -0.209 0.000 1.128 124 V HN 0.627 nan 8.190 nan 0.000 0.439 125 I N 5.534 126.106 120.570 0.002 0.000 2.465 125 I HA 0.898 5.063 4.170 -0.008 0.000 0.291 125 I C 0.036 176.171 176.117 0.030 0.000 1.014 125 I CA -0.474 60.846 61.300 0.033 0.000 1.093 125 I CB 1.902 39.926 38.000 0.040 0.000 1.267 125 I HN 0.915 nan 8.210 nan 0.000 0.431 126 A N 5.479 128.342 122.820 0.071 0.000 2.539 126 A HA 0.816 5.131 4.320 -0.008 0.000 0.296 126 A C -1.404 176.254 177.584 0.123 0.000 1.073 126 A CA -0.511 51.576 52.037 0.083 0.000 0.700 126 A CB 2.053 21.091 19.000 0.064 0.000 1.296 126 A HN 0.362 nan 8.150 nan 0.000 0.405 127 V N 2.727 122.754 119.914 0.189 0.000 2.326 127 V HA 0.354 4.469 4.120 -0.008 0.000 0.281 127 V C -0.151 175.979 176.094 0.059 0.000 1.015 127 V CA -0.341 62.045 62.300 0.144 0.000 0.823 127 V CB 0.879 32.902 31.823 0.334 0.000 1.009 127 V HN 0.987 nan 8.190 nan 0.000 0.436 128 E N 4.048 124.177 120.200 -0.120 0.000 2.214 128 E HA 0.654 4.999 4.350 -0.008 0.000 0.274 128 E C -1.513 174.785 176.600 -0.503 0.000 0.977 128 E CA -0.740 55.586 56.400 -0.123 0.000 0.827 128 E CB 1.647 31.334 29.700 -0.022 0.000 1.130 128 E HN 0.389 nan 8.360 nan 0.000 0.394 129 F N 1.545 121.381 119.950 -0.190 0.000 2.359 129 F HA 0.216 4.738 4.527 -0.009 0.000 0.370 129 F C -0.179 175.547 175.800 -0.124 0.000 1.077 129 F CA -0.950 56.818 58.000 -0.387 0.000 1.136 129 F CB 1.085 39.787 39.000 -0.497 0.000 1.387 129 F HN 0.437 nan 8.300 nan 0.000 0.468 130 D N 1.843 122.201 120.400 -0.071 0.000 2.295 130 D HA 0.091 4.727 4.640 -0.008 0.000 0.248 130 D C 0.993 177.490 176.300 0.328 0.000 1.154 130 D CA 0.099 54.119 54.000 0.034 0.000 0.857 130 D CB 1.539 42.127 40.800 -0.354 0.000 1.117 130 D HN 0.556 nan 8.370 nan 0.000 0.468 131 T N 1.896 116.689 114.554 0.399 0.000 3.235 131 T HA 0.024 4.369 4.350 -0.008 0.000 0.251 131 T C 1.116 176.025 174.700 0.349 0.000 1.060 131 T CA -0.672 61.663 62.100 0.393 0.000 0.949 131 T CB -0.794 68.251 68.868 0.295 0.000 1.020 131 T HN 0.373 nan 8.240 nan 0.000 0.564 132 F N 2.670 122.731 119.950 0.186 0.000 2.437 132 F HA -0.228 4.294 4.527 -0.009 0.000 0.165 132 F C -0.751 175.165 175.800 0.194 0.000 1.054 132 F CA -0.440 57.651 58.000 0.153 0.000 0.808 132 F CB -1.568 37.530 39.000 0.163 0.000 0.669 132 F HN 0.544 nan 8.300 nan 0.000 0.827 133 Y N 4.144 124.281 120.300 -0.272 0.000 2.575 133 Y HA 0.595 5.140 4.550 -0.008 0.000 0.326 133 Y C -0.263 175.426 175.900 -0.352 0.000 0.979 133 Y CA -0.967 56.951 58.100 -0.303 0.000 1.286 133 Y CB 0.568 38.949 38.460 -0.132 0.000 1.093 133 Y HN 0.919 nan 8.280 nan 0.000 0.501 134 A N 2.767 125.162 122.820 -0.708 0.000 2.415 134 A HA 0.378 4.693 4.320 -0.008 0.000 0.680 134 A C -0.023 177.242 177.584 -0.531 0.000 0.140 134 A CA 0.022 51.714 52.037 -0.576 0.000 0.059 134 A CB -1.785 nan 19.000 nan 0.000 3.939 134 A HN 1.548 nan 8.150 nan 0.000 0.545 140 W N 1.806 123.082 121.300 -0.040 0.000 2.630 140 W HA 0.598 5.253 4.660 -0.008 0.000 0.271 140 W C -0.170 176.282 176.519 -0.111 0.000 1.244 140 W CA 0.427 57.728 57.345 -0.073 0.000 1.353 140 W CB -0.110 29.301 29.460 -0.082 0.000 1.080 140 W HN -0.022 nan 8.180 nan 0.000 0.594 141 D N 2.068 122.241 120.400 -0.378 0.000 2.437 141 D HA 0.218 4.853 4.640 -0.008 0.000 0.259 141 D C -1.907 174.081 176.300 -0.521 0.000 1.118 141 D CA -1.646 52.167 54.000 -0.312 0.000 1.017 141 D CB 0.181 40.854 40.800 -0.212 0.000 1.120 141 D HN -0.224 nan 8.370 nan 0.000 0.541 142 P HA -0.009 nan 4.420 nan 0.000 0.267 142 P C -0.035 176.569 177.300 -1.161 0.000 1.201 142 P CA -0.237 62.275 63.100 -0.979 0.000 0.775 142 P CB 0.417 31.263 31.700 -1.424 0.000 0.854 143 N N 1.880 119.948 118.700 -1.053 0.000 3.250 143 N HA 0.060 4.795 4.740 -0.008 0.000 0.307 143 N C -0.741 173.902 175.510 -1.444 0.000 1.355 143 N CA -0.440 51.794 53.050 -1.359 0.000 1.192 143 N CB -0.941 37.242 38.487 -0.506 0.000 1.478 143 N HN 0.441 nan 8.380 nan 0.000 0.543 144 Y N -4.263 115.316 120.300 -1.200 0.000 2.620 144 Y HA 0.551 5.096 4.550 -0.008 0.000 0.331 144 Y C -3.123 172.820 175.900 0.072 0.000 1.173 144 Y CA -2.575 55.297 58.100 -0.381 0.000 1.076 144 Y CB 0.107 38.490 38.460 -0.128 0.000 1.336 144 Y HN -0.145 nan 8.280 nan 0.000 0.459 145 P HA 0.095 nan 4.420 nan 0.000 0.265 145 P C -0.757 176.941 177.300 0.664 0.000 1.187 145 P CA 1.147 64.576 63.100 0.547 0.000 0.766 145 P CB 0.609 32.533 31.700 0.372 0.000 0.820 146 H N 0.861 120.208 119.070 0.461 0.000 2.981 146 H HA 0.503 5.054 4.556 -0.008 0.000 0.327 146 H C -1.249 174.148 175.328 0.114 0.000 1.342 146 H CA -1.097 55.160 56.048 0.348 0.000 1.123 146 H CB 0.536 30.418 29.762 0.200 0.000 1.851 146 H HN 0.210 nan 8.280 nan 0.000 0.531 147 I N 1.035 121.593 120.570 -0.019 0.000 2.354 147 I HA 0.522 4.687 4.170 -0.008 0.000 0.292 147 I C 0.421 176.458 176.117 -0.132 0.000 0.989 147 I CA -0.468 60.584 61.300 -0.412 0.000 1.188 147 I CB 1.820 39.506 38.000 -0.522 0.000 1.342 147 I HN 0.746 nan 8.210 nan 0.000 0.457 148 G N 6.584 115.281 108.800 -0.171 0.000 2.524 148 G HA2 0.744 4.699 3.960 -0.008 0.000 0.310 148 G HA3 0.744 4.699 3.960 -0.008 0.000 0.310 148 G C -0.977 173.892 174.900 -0.053 0.000 1.279 148 G CA -0.534 44.564 45.100 -0.002 0.000 0.974 148 G HN 0.459 nan 8.290 nan 0.000 0.484 149 I N 1.732 122.283 120.570 -0.032 0.000 2.339 149 I HA 0.250 4.415 4.170 -0.008 0.000 0.290 149 I C -0.955 175.119 176.117 -0.072 0.000 0.994 149 I CA -0.727 60.553 61.300 -0.034 0.000 1.191 149 I CB 1.767 39.745 38.000 -0.036 0.000 1.343 149 I HN 0.238 nan 8.210 nan 0.000 0.458 150 D N 6.387 126.780 120.400 -0.011 0.000 2.217 150 D HA 0.409 5.044 4.640 -0.008 0.000 0.243 150 D C -0.588 175.725 176.300 0.023 0.000 1.054 150 D CA -0.195 53.809 54.000 0.006 0.000 0.838 150 D CB 2.736 43.601 40.800 0.108 0.000 1.162 150 D HN 0.039 nan 8.370 nan 0.000 0.472 151 V N 3.819 123.727 119.914 -0.010 0.000 2.340 151 V HA 0.202 4.317 4.120 -0.008 0.000 0.277 151 V C 0.166 176.296 176.094 0.060 0.000 1.017 151 V CA -0.841 61.474 62.300 0.025 0.000 0.820 151 V CB 0.576 32.397 31.823 -0.004 0.000 1.028 151 V HN 0.556 nan 8.190 nan 0.000 0.436 152 N N 1.509 120.288 118.700 0.132 0.000 2.753 152 N HA -0.180 4.555 4.740 -0.008 0.000 0.251 152 N C 0.078 175.716 175.510 0.214 0.000 1.097 152 N CA 1.618 54.774 53.050 0.177 0.000 0.786 152 N CB -0.672 37.866 38.487 0.085 0.000 1.137 152 N HN 0.786 nan 8.380 nan 0.000 0.566 153 S N -0.860 114.908 115.700 0.113 0.000 2.535 153 S HA 0.494 4.959 4.470 -0.008 0.000 0.272 153 S C 0.446 174.606 174.600 -0.733 0.000 1.149 153 S CA -0.707 57.289 58.200 -0.340 0.000 0.888 153 S CB 1.201 64.259 63.200 -0.236 0.000 1.110 153 S HN 0.041 nan 8.310 nan 0.000 0.463 154 I N 3.170 122.919 120.570 -1.369 0.000 2.830 154 I HA 0.221 4.386 4.170 -0.008 0.000 0.263 154 I C 1.187 176.967 176.117 -0.561 0.000 1.230 154 I CA 0.829 61.465 61.300 -1.108 0.000 1.480 154 I CB -0.265 36.962 38.000 -1.287 0.000 1.095 154 I HN 0.634 nan 8.210 nan 0.000 0.455 155 R N 1.012 121.209 120.500 -0.504 0.000 2.248 155 R HA 0.224 4.559 4.340 -0.008 0.000 0.337 155 R C -0.114 176.146 176.300 -0.066 0.000 1.106 155 R CA -0.122 55.891 56.100 -0.145 0.000 0.959 155 R CB 0.156 30.370 30.300 -0.145 0.000 1.075 155 R HN 0.207 nan 8.270 nan 0.000 0.480 156 S N 2.591 118.308 115.700 0.028 0.000 2.558 156 S HA -0.075 4.390 4.470 -0.008 0.000 0.293 156 S C 1.593 176.148 174.600 -0.075 0.000 1.292 156 S CA -0.192 57.997 58.200 -0.018 0.000 1.063 156 S CB 1.195 64.423 63.200 0.046 0.000 0.831 156 S HN 0.623 nan 8.310 nan 0.000 0.499 157 V N -0.722 119.086 119.914 -0.176 0.000 3.235 157 V HA 0.362 4.477 4.120 -0.008 0.000 0.259 157 V C 0.388 176.384 176.094 -0.164 0.000 1.133 157 V CA 0.865 63.024 62.300 -0.235 0.000 1.128 157 V CB -0.570 30.919 31.823 -0.557 0.000 0.757 157 V HN 0.602 nan 8.190 nan 0.000 0.469 158 K N 0.772 121.095 120.400 -0.128 0.000 2.557 158 K HA 0.641 4.956 4.320 -0.008 0.000 0.261 158 K C -0.624 175.990 176.600 0.023 0.000 0.932 158 K CA 0.456 56.740 56.287 -0.006 0.000 0.829 158 K CB 2.180 34.718 32.500 0.062 0.000 1.358 158 K HN 0.532 nan 8.250 nan 0.000 0.430 159 T N -1.170 113.421 114.554 0.061 0.000 2.841 159 T HA 0.795 5.140 4.350 -0.008 0.000 0.296 159 T C -1.445 173.344 174.700 0.149 0.000 1.166 159 T CA -0.829 61.334 62.100 0.104 0.000 1.007 159 T CB 1.544 70.453 68.868 0.069 0.000 1.253 159 T HN 0.445 nan 8.240 nan 0.000 0.511 160 V N 0.425 120.466 119.914 0.212 0.000 2.932 160 V HA 0.610 4.725 4.120 -0.008 0.000 0.307 160 V C -0.592 175.716 176.094 0.355 0.000 1.147 160 V CA -1.061 61.384 62.300 0.243 0.000 0.951 160 V CB 2.010 33.961 31.823 0.213 0.000 1.031 160 V HN 1.233 nan 8.190 nan 0.000 0.426 161 K N 3.961 124.556 120.400 0.326 0.000 2.485 161 K HA 0.155 4.471 4.320 -0.008 0.000 0.277 161 K C -1.227 175.659 176.600 0.477 0.000 0.990 161 K CA 0.100 56.596 56.287 0.347 0.000 0.994 161 K CB 0.521 33.055 32.500 0.056 0.000 0.906 161 K HN 0.662 nan 8.250 nan 0.000 0.488 162 W N 3.028 124.449 121.300 0.201 0.000 3.029 162 W HA 0.365 5.021 4.660 -0.008 0.000 0.339 162 W C -1.645 174.937 176.519 0.106 0.000 1.198 162 W CA -0.716 56.615 57.345 -0.022 0.000 1.148 162 W CB 1.458 30.835 29.460 -0.137 0.000 1.451 162 W HN 0.510 nan 8.180 nan 0.000 0.564 163 D N 3.286 123.282 120.400 -0.672 0.000 2.505 163 D HA 0.232 4.867 4.640 -0.008 0.000 0.249 163 D C -0.893 174.801 176.300 -1.011 0.000 1.082 163 D CA -0.747 52.944 54.000 -0.515 0.000 0.839 163 D CB 2.188 42.959 40.800 -0.047 0.000 1.317 163 D HN 0.309 nan 8.370 nan 0.000 0.497 164 R N 2.291 122.329 120.500 -0.770 0.000 2.254 164 R HA 0.359 4.694 4.340 -0.008 0.000 0.318 164 R C -0.515 175.585 176.300 -0.334 0.000 1.031 164 R CA -0.426 55.290 56.100 -0.641 0.000 0.905 164 R CB 0.710 30.769 30.300 -0.402 0.000 1.050 164 R HN 0.331 nan 8.270 nan 0.000 0.456 165 R N 3.248 123.594 120.500 -0.255 0.000 2.409 165 R HA 0.112 4.447 4.340 -0.008 0.000 0.313 165 R C -1.174 175.038 176.300 -0.147 0.000 0.953 165 R CA -0.861 55.082 56.100 -0.262 0.000 0.849 165 R CB 1.545 31.550 30.300 -0.492 0.000 1.171 165 R HN 0.684 nan 8.270 nan 0.000 0.458 166 D N 1.268 121.593 120.400 -0.124 0.000 2.493 166 D HA 0.066 4.701 4.640 -0.008 0.000 0.240 166 D C 1.232 177.497 176.300 -0.058 0.000 1.142 166 D CA 1.903 55.855 54.000 -0.080 0.000 0.872 166 D CB 0.592 41.343 40.800 -0.083 0.000 1.173 166 D HN 0.727 nan 8.370 nan 0.000 0.467 167 G N 2.731 111.517 108.800 -0.023 0.000 2.180 167 G HA2 -0.334 3.621 3.960 -0.008 0.000 0.263 167 G HA3 -0.334 3.621 3.960 -0.008 0.000 0.263 167 G C 0.124 175.021 174.900 -0.006 0.000 0.989 167 G CA 0.454 45.550 45.100 -0.007 0.000 0.692 167 G HN 0.604 nan 8.290 nan 0.000 0.526 168 Q N 0.352 120.143 119.800 -0.014 0.000 2.293 168 Q HA 0.531 4.866 4.340 -0.008 0.000 0.261 168 Q C -0.136 175.915 176.000 0.085 0.000 0.960 168 Q CA -0.419 55.386 55.803 0.003 0.000 0.882 168 Q CB 1.573 30.242 28.738 -0.115 0.000 1.275 168 Q HN 0.230 nan 8.270 nan 0.000 0.445 169 S N 2.099 117.843 115.700 0.074 0.000 2.549 169 S HA 0.183 4.648 4.470 -0.008 0.000 0.283 169 S C -0.499 174.120 174.600 0.031 0.000 1.320 169 S CA -0.397 57.816 58.200 0.020 0.000 1.058 169 S CB 0.275 63.492 63.200 0.029 0.000 0.882 169 S HN 0.358 nan 8.310 nan 0.000 0.498 170 L N 4.444 125.507 121.223 -0.267 0.000 2.296 170 L HA 0.416 4.751 4.340 -0.008 0.000 0.286 170 L C -0.103 176.561 176.870 -0.343 0.000 1.023 170 L CA -0.148 54.435 54.840 -0.428 0.000 0.812 170 L CB 1.032 42.615 42.059 -0.793 0.000 1.223 170 L HN 0.662 nan 8.230 nan 0.000 0.421 171 N N 4.125 122.703 118.700 -0.203 0.000 2.422 171 N HA 0.498 5.233 4.740 -0.008 0.000 0.266 171 N C -1.443 173.945 175.510 -0.204 0.000 1.007 171 N CA -0.497 52.464 53.050 -0.148 0.000 0.941 171 N CB 1.076 39.525 38.487 -0.064 0.000 1.115 171 N HN 0.447 nan 8.380 nan 0.000 0.492 172 V N 3.685 123.382 119.914 -0.363 0.000 2.628 172 V HA 0.499 4.614 4.120 -0.008 0.000 0.306 172 V C -0.517 175.309 176.094 -0.446 0.000 1.045 172 V CA -0.854 61.169 62.300 -0.462 0.000 0.905 172 V CB 1.671 33.005 31.823 -0.816 0.000 0.997 172 V HN 0.519 nan 8.190 nan 0.000 0.436 173 L N 5.301 126.396 121.223 -0.213 0.000 2.376 173 L HA 0.757 5.092 4.340 -0.008 0.000 0.275 173 L C -0.902 175.955 176.870 -0.022 0.000 0.987 173 L CA -0.074 54.702 54.840 -0.106 0.000 0.828 173 L CB 1.845 43.875 42.059 -0.048 0.000 1.249 173 L HN 0.446 nan 8.230 nan 0.000 0.409 174 V N 3.665 123.600 119.914 0.035 0.000 2.448 174 V HA 0.771 4.886 4.120 -0.008 0.000 0.295 174 V C -0.022 176.169 176.094 0.161 0.000 1.025 174 V CA -0.172 62.218 62.300 0.150 0.000 0.859 174 V CB 1.865 33.844 31.823 0.259 0.000 0.988 174 V HN 0.881 nan 8.190 nan 0.000 0.431 175 T N 1.668 116.276 114.554 0.090 0.000 2.900 175 T HA 0.787 5.132 4.350 -0.008 0.000 0.295 175 T C -1.236 173.376 174.700 -0.148 0.000 1.044 175 T CA -0.614 61.456 62.100 -0.050 0.000 0.995 175 T CB 2.112 70.934 68.868 -0.076 0.000 1.072 175 T HN 0.395 nan 8.240 nan 0.000 0.473 176 F N 2.820 122.378 119.950 -0.653 0.000 2.536 176 F HA 0.590 5.112 4.527 -0.009 0.000 0.322 176 F C -0.857 174.687 175.800 -0.426 0.000 1.144 176 F CA -1.135 56.483 58.000 -0.636 0.000 0.924 176 F CB 1.775 40.084 39.000 -1.153 0.000 1.181 176 F HN 0.726 nan 8.300 nan 0.000 0.438 177 N N 8.156 126.240 118.700 -1.027 0.000 2.469 177 N HA 0.340 5.075 4.740 -0.008 0.000 0.253 177 N C -2.142 172.756 175.510 -1.019 0.000 0.970 177 N CA -2.342 50.256 53.050 -0.753 0.000 0.940 177 N CB 2.285 40.510 38.487 -0.436 0.000 1.128 177 N HN 0.350 nan 8.380 nan 0.000 0.503 178 P HA -0.090 nan 4.420 nan 0.000 0.223 178 P C 0.906 178.064 177.300 -0.237 0.000 1.151 178 P CA 0.885 63.751 63.100 -0.390 0.000 0.787 178 P CB 0.339 31.986 31.700 -0.088 0.000 0.788 179 S N -0.729 114.838 115.700 -0.222 0.000 2.470 179 S HA -0.039 4.426 4.470 -0.008 0.000 0.225 179 S C 1.798 176.310 174.600 -0.147 0.000 1.006 179 S CA 1.426 59.542 58.200 -0.140 0.000 0.934 179 S CB -1.468 61.667 63.200 -0.108 0.000 0.778 179 S HN 0.322 nan 8.310 nan 0.000 0.517 180 T N -1.965 112.463 114.554 -0.211 0.000 2.959 180 T HA 0.368 4.713 4.350 -0.008 0.000 0.254 180 T C 0.699 175.285 174.700 -0.191 0.000 1.003 180 T CA -0.127 61.868 62.100 -0.175 0.000 0.950 180 T CB -0.249 68.518 68.868 -0.168 0.000 1.090 180 T HN 0.364 nan 8.240 nan 0.000 0.503 181 R N 0.906 121.221 120.500 -0.308 0.000 3.878 181 R HA -0.098 4.237 4.340 -0.008 0.000 0.330 181 R C -1.035 175.192 176.300 -0.123 0.000 1.186 181 R CA 0.520 56.486 56.100 -0.225 0.000 0.885 181 R CB -2.172 28.120 30.300 -0.014 0.000 1.377 181 R HN 0.440 nan 8.270 nan 0.000 0.523 182 N N 1.239 119.790 118.700 -0.249 0.000 2.444 182 N HA 0.177 4.912 4.740 -0.008 0.000 0.271 182 N C -0.537 174.964 175.510 -0.015 0.000 1.069 182 N CA -0.265 52.728 53.050 -0.095 0.000 0.965 182 N CB 1.246 39.669 38.487 -0.107 0.000 1.092 182 N HN 0.035 nan 8.380 nan 0.000 0.476 183 L N 3.503 124.844 121.223 0.197 0.000 2.264 183 L HA 0.375 4.710 4.340 -0.008 0.000 0.287 183 L C -0.691 176.285 176.870 0.176 0.000 1.039 183 L CA -0.346 54.666 54.840 0.286 0.000 0.829 183 L CB 0.345 42.635 42.059 0.385 0.000 1.211 183 L HN 0.344 nan 8.230 nan 0.000 0.427 184 D N 4.211 124.675 120.400 0.106 0.000 2.185 184 D HA 0.504 5.139 4.640 -0.008 0.000 0.247 184 D C -0.825 175.538 176.300 0.105 0.000 1.027 184 D CA -0.165 53.886 54.000 0.086 0.000 0.861 184 D CB 2.655 43.474 40.800 0.031 0.000 1.202 184 D HN 0.254 nan 8.370 nan 0.000 0.453 185 V N 1.683 121.658 119.914 0.102 0.000 2.531 185 V HA 0.403 4.518 4.120 -0.008 0.000 0.301 185 V C -0.208 175.938 176.094 0.086 0.000 1.034 185 V CA -0.756 61.607 62.300 0.105 0.000 0.865 185 V CB 2.156 34.044 31.823 0.109 0.000 0.995 185 V HN 0.292 nan 8.190 nan 0.000 0.424 186 V N 3.481 123.437 119.914 0.070 0.000 2.577 186 V HA 0.897 5.012 4.120 -0.008 0.000 0.303 186 V C -0.014 176.118 176.094 0.064 0.000 1.042 186 V CA -0.442 61.899 62.300 0.068 0.000 0.872 186 V CB 1.786 33.630 31.823 0.035 0.000 0.998 186 V HN 1.032 nan 8.190 nan 0.000 0.423 187 A N 3.411 126.307 122.820 0.126 0.000 2.386 187 A HA 1.017 5.332 4.320 -0.008 0.000 0.311 187 A C -0.203 177.474 177.584 0.154 0.000 1.068 187 A CA -0.371 51.735 52.037 0.116 0.000 0.743 187 A CB 2.022 21.132 19.000 0.183 0.000 1.258 187 A HN 1.053 nan 8.150 nan 0.000 0.429 188 T N -1.071 113.498 114.554 0.024 0.000 2.894 188 T HA 0.682 5.027 4.350 -0.008 0.000 0.309 188 T C -0.930 173.742 174.700 -0.048 0.000 1.208 188 T CA -0.476 61.642 62.100 0.030 0.000 1.016 188 T CB 0.753 69.640 68.868 0.033 0.000 1.192 188 T HN 0.454 nan 8.240 nan 0.000 0.491 189 Y N 0.853 121.243 120.300 0.151 0.000 2.403 189 Y HA 0.401 4.946 4.550 -0.008 0.000 0.323 189 Y C 2.326 178.255 175.900 0.049 0.000 1.226 189 Y CA -0.417 57.741 58.100 0.097 0.000 1.235 189 Y CB 1.798 40.329 38.460 0.118 0.000 1.248 189 Y HN 0.938 nan 8.280 nan 0.000 0.489 190 S N -0.727 115.106 115.700 0.222 0.000 2.420 190 S HA -0.237 4.228 4.470 -0.008 0.000 0.237 190 S C 1.176 175.829 174.600 0.088 0.000 1.023 190 S CA 1.664 59.932 58.200 0.114 0.000 0.991 190 S CB -0.385 62.864 63.200 0.082 0.000 0.792 190 S HN 0.869 nan 8.310 nan 0.000 0.488 191 D N 0.695 121.155 120.400 0.100 0.000 2.363 191 D HA 0.157 4.792 4.640 -0.008 0.000 0.226 191 D C 1.446 177.780 176.300 0.056 0.000 1.020 191 D CA 0.809 54.845 54.000 0.059 0.000 0.892 191 D CB -0.641 40.183 40.800 0.039 0.000 0.900 191 D HN 0.679 nan 8.370 nan 0.000 0.531 192 G N -0.299 108.547 108.800 0.076 0.000 2.179 192 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.220 192 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.220 192 G C 0.350 175.269 174.900 0.032 0.000 0.990 192 G CA 0.149 45.276 45.100 0.045 0.000 0.646 192 G HN 0.416 nan 8.290 nan 0.000 0.517 193 T N 1.723 116.321 114.554 0.073 0.000 2.817 193 T HA 0.422 4.767 4.350 -0.008 0.000 0.295 193 T C 0.475 175.117 174.700 -0.097 0.000 0.958 193 T CA 0.418 62.517 62.100 -0.001 0.000 1.157 193 T CB 1.201 70.154 68.868 0.142 0.000 0.898 193 T HN 0.523 nan 8.240 nan 0.000 0.536 194 R N 2.347 122.692 120.500 -0.258 0.000 2.664 194 R HA 0.515 4.850 4.340 -0.008 0.000 0.286 194 R C -1.578 174.473 176.300 -0.414 0.000 0.967 194 R CA -0.755 55.221 56.100 -0.207 0.000 0.933 194 R CB 1.032 31.282 30.300 -0.083 0.000 1.146 194 R HN 0.606 nan 8.270 nan 0.000 0.468 195 Y N 1.159 121.517 120.300 0.096 0.000 2.386 195 Y HA 0.343 4.888 4.550 -0.008 0.000 0.334 195 Y C -0.563 175.384 175.900 0.079 0.000 1.002 195 Y CA -0.813 57.358 58.100 0.120 0.000 1.068 195 Y CB 2.305 40.880 38.460 0.192 0.000 1.203 195 Y HN 0.462 nan 8.280 nan 0.000 0.443 196 E N 2.053 122.373 120.200 0.199 0.000 2.288 196 E HA 0.778 5.123 4.350 -0.008 0.000 0.268 196 E C -1.599 175.076 176.600 0.125 0.000 0.885 196 E CA -1.226 55.252 56.400 0.132 0.000 0.767 196 E CB 3.470 33.220 29.700 0.083 0.000 1.220 196 E HN 0.327 nan 8.360 nan 0.000 0.427 197 V N 1.561 121.538 119.914 0.106 0.000 2.882 197 V HA 0.544 4.659 4.120 -0.008 0.000 0.295 197 V C -1.634 174.526 176.094 0.110 0.000 1.273 197 V CA -0.248 62.114 62.300 0.104 0.000 0.949 197 V CB 2.044 33.923 31.823 0.094 0.000 1.071 197 V HN 0.870 nan 8.190 nan 0.000 0.432 198 S N 5.487 121.263 115.700 0.126 0.000 2.661 198 S HA 0.914 5.379 4.470 -0.008 0.000 0.285 198 S C -1.332 173.408 174.600 0.234 0.000 1.138 198 S CA -0.725 57.565 58.200 0.149 0.000 0.855 198 S CB 2.218 65.474 63.200 0.093 0.000 1.136 198 S HN 1.600 nan 8.310 nan 0.000 0.484 199 Y N -0.048 120.294 120.300 0.071 0.000 2.480 199 Y HA 0.457 5.001 4.550 -0.009 0.000 0.329 199 Y C -1.149 174.801 175.900 0.084 0.000 1.127 199 Y CA -0.455 57.688 58.100 0.070 0.000 1.037 199 Y CB 1.546 40.051 38.460 0.077 0.000 1.320 199 Y HN 0.977 nan 8.280 nan 0.000 0.446 200 E N 4.844 124.714 120.200 -0.550 0.000 2.194 200 E HA 0.551 4.897 4.350 -0.008 0.000 0.284 200 E C -1.852 174.529 176.600 -0.366 0.000 1.035 200 E CA -0.440 55.755 56.400 -0.343 0.000 0.836 200 E CB 1.334 30.851 29.700 -0.306 0.000 1.070 200 E HN 0.519 nan 8.360 nan 0.000 0.401 201 V N 4.531 124.463 119.914 0.031 0.000 2.891 201 V HA 0.180 4.295 4.120 -0.008 0.000 0.304 201 V C -1.601 174.587 176.094 0.157 0.000 1.171 201 V CA -0.880 61.498 62.300 0.130 0.000 0.943 201 V CB 2.136 34.141 31.823 0.303 0.000 1.037 201 V HN 0.798 nan 8.190 nan 0.000 0.427 202 D N 4.769 125.206 120.400 0.063 0.000 2.441 202 D HA 0.160 4.795 4.640 -0.008 0.000 0.221 202 D C 1.291 177.539 176.300 -0.087 0.000 1.156 202 D CA 0.322 54.329 54.000 0.012 0.000 0.896 202 D CB 1.673 42.446 40.800 -0.046 0.000 1.028 202 D HN 0.662 nan 8.370 nan 0.000 0.509 203 V N 3.067 122.895 119.914 -0.143 0.000 2.546 203 V HA -0.265 3.850 4.120 -0.008 0.000 0.254 203 V C 2.123 178.001 176.094 -0.360 0.000 1.076 203 V CA 1.190 63.346 62.300 -0.241 0.000 1.087 203 V CB -0.694 30.918 31.823 -0.352 0.000 0.674 203 V HN 0.384 nan 8.190 nan 0.000 0.470 204 R N 1.847 121.979 120.500 -0.615 0.000 2.105 204 R HA -0.100 4.235 4.340 -0.008 0.000 0.239 204 R C 2.536 178.409 176.300 -0.712 0.000 1.135 204 R CA 1.817 57.145 56.100 -1.287 0.000 0.967 204 R CB -0.569 28.989 30.300 -1.235 0.000 0.861 204 R HN 0.816 nan 8.270 nan 0.000 0.442 205 S N -0.764 114.730 115.700 -0.343 0.000 2.593 205 S HA 0.068 4.533 4.470 -0.008 0.000 0.217 205 S C 1.644 176.213 174.600 -0.052 0.000 0.966 205 S CA 0.046 58.156 58.200 -0.150 0.000 0.914 205 S CB 0.562 63.703 63.200 -0.098 0.000 0.776 205 S HN 0.022 nan 8.310 nan 0.000 0.523 206 V N 0.462 120.344 119.914 -0.054 0.000 3.048 206 V HA 0.441 4.556 4.120 -0.008 0.000 0.241 206 V C 0.474 176.603 176.094 0.057 0.000 1.129 206 V CA 0.464 62.770 62.300 0.009 0.000 1.128 206 V CB -0.088 31.738 31.823 0.005 0.000 0.849 206 V HN 0.395 nan 8.190 nan 0.000 0.475 207 L N 1.172 122.456 121.223 0.102 0.000 2.333 207 L HA 0.521 4.856 4.340 -0.008 0.000 0.263 207 L C -2.507 174.616 176.870 0.421 0.000 1.014 207 L CA -1.948 53.007 54.840 0.193 0.000 0.820 207 L CB 2.520 44.668 42.059 0.148 0.000 1.352 207 L HN -0.027 nan 8.230 nan 0.000 0.421 208 P HA 0.078 nan 4.420 nan 0.000 0.274 208 P C -0.216 177.158 177.300 0.124 0.000 1.260 208 P CA -0.196 63.056 63.100 0.254 0.000 0.793 208 P CB 0.867 32.644 31.700 0.128 0.000 1.048 209 E N -0.527 119.445 120.200 -0.380 0.000 2.110 209 E HA -0.132 4.213 4.350 -0.008 0.000 0.193 209 E C -0.061 176.315 176.600 -0.373 0.000 0.988 209 E CA 1.402 57.301 56.400 -0.835 0.000 0.804 209 E CB -0.094 29.113 29.700 -0.822 0.000 0.745 209 E HN 0.469 nan 8.360 nan 0.000 0.458 210 W N 0.744 121.975 121.300 -0.116 0.000 2.529 210 W HA 0.384 5.041 4.660 -0.004 0.000 0.321 210 W C -0.253 176.248 176.519 -0.030 0.000 1.047 210 W CA -0.749 56.560 57.345 -0.060 0.000 1.216 210 W CB 1.291 30.668 29.460 -0.138 0.000 1.357 210 W HN -0.243 nan 8.180 nan 0.000 0.489 211 V N 0.229 120.258 119.914 0.191 0.000 3.167 211 V HA 0.702 4.817 4.120 -0.008 0.000 0.310 211 V C -0.692 175.424 176.094 0.036 0.000 1.207 211 V CA -1.807 60.541 62.300 0.079 0.000 1.059 211 V CB 2.206 34.038 31.823 0.014 0.000 1.079 211 V HN 0.549 nan 8.190 nan 0.000 0.446 212 R N 0.169 120.631 120.500 -0.064 0.000 2.740 212 R HA 0.856 5.191 4.340 -0.008 0.000 0.282 212 R C -1.210 174.911 176.300 -0.297 0.000 0.969 212 R CA -0.556 55.474 56.100 -0.116 0.000 0.918 212 R CB 2.305 32.540 30.300 -0.109 0.000 1.175 212 R HN 1.026 nan 8.270 nan 0.000 0.464 213 V N -1.389 118.343 119.914 -0.304 0.000 2.864 213 V HA 1.022 5.137 4.120 -0.008 0.000 0.314 213 V C -0.011 175.823 176.094 -0.433 0.000 1.073 213 V CA -0.335 61.657 62.300 -0.514 0.000 0.956 213 V CB 1.724 33.309 31.823 -0.398 0.000 1.023 213 V HN 0.964 nan 8.190 nan 0.000 0.435 214 G N 1.679 109.910 108.800 -0.950 0.000 2.435 214 G HA2 0.626 4.581 3.960 -0.008 0.000 0.296 214 G HA3 0.626 4.581 3.960 -0.008 0.000 0.296 214 G C -2.048 172.203 174.900 -1.082 0.000 1.240 214 G CA -0.613 44.017 45.100 -0.782 0.000 0.872 214 G HN 0.761 nan 8.290 nan 0.000 0.480 215 F N -0.195 119.552 119.950 -0.338 0.000 2.603 215 F HA 0.868 5.390 4.527 -0.009 0.000 0.317 215 F C 0.419 176.270 175.800 0.086 0.000 1.066 215 F CA -0.825 57.100 58.000 -0.125 0.000 0.941 215 F CB 2.553 41.318 39.000 -0.392 0.000 1.291 215 F HN 0.557 nan 8.300 nan 0.000 0.472 216 S N 0.644 116.433 115.700 0.148 0.000 2.546 216 S HA 0.941 5.406 4.470 -0.008 0.000 0.274 216 S C -1.504 173.017 174.600 -0.132 0.000 1.121 216 S CA -0.227 57.933 58.200 -0.068 0.000 0.887 216 S CB 1.548 64.534 63.200 -0.357 0.000 1.094 216 S HN 1.163 nan 8.310 nan 0.000 0.474 217 A N 1.607 124.314 122.820 -0.189 0.000 2.606 217 A HA 1.007 5.322 4.320 -0.008 0.000 0.293 217 A C -0.999 176.397 177.584 -0.313 0.000 1.082 217 A CA -0.180 51.649 52.037 -0.347 0.000 0.685 217 A CB 1.161 19.869 19.000 -0.487 0.000 1.284 217 A HN 1.869 nan 8.150 nan 0.000 0.408 218 A N -0.064 122.524 122.820 -0.387 0.000 2.604 218 A HA 0.839 5.154 4.320 -0.008 0.000 0.295 218 A C -0.786 176.774 177.584 -0.040 0.000 1.067 218 A CA -0.198 51.745 52.037 -0.158 0.000 0.683 218 A CB 1.252 20.209 19.000 -0.072 0.000 1.281 218 A HN 1.502 nan 8.150 nan 0.000 0.407 219 S N -0.109 115.637 115.700 0.077 0.000 2.594 219 S HA 0.650 5.116 4.470 -0.008 0.000 0.296 219 S C 0.692 175.371 174.600 0.132 0.000 1.124 219 S CA -0.007 58.299 58.200 0.177 0.000 1.011 219 S CB 1.680 65.044 63.200 0.272 0.000 1.016 219 S HN 1.400 nan 8.310 nan 0.000 0.485 220 G N 1.635 110.511 108.800 0.126 0.000 3.199 220 G HA2 0.079 4.034 3.960 -0.008 0.000 0.184 220 G HA3 0.079 4.034 3.960 -0.008 0.000 0.184 220 G C 0.893 175.863 174.900 0.117 0.000 1.974 220 G CA -0.033 45.124 45.100 0.096 0.000 0.885 220 G HN 0.548 nan 8.290 nan 0.000 0.575 221 E N 0.401 120.657 120.200 0.093 0.000 2.076 221 E HA 0.064 4.409 4.350 -0.008 0.000 0.190 221 E C 1.077 177.777 176.600 0.166 0.000 0.979 221 E CA 0.577 57.039 56.400 0.104 0.000 0.807 221 E CB -0.156 29.570 29.700 0.043 0.000 0.761 221 E HN 0.446 nan 8.360 nan 0.000 0.454 222 Q N 0.240 120.108 119.800 0.113 0.000 2.260 222 Q HA 0.450 4.785 4.340 -0.008 0.000 0.242 222 Q C -0.291 175.798 176.000 0.149 0.000 0.932 222 Q CA -0.413 55.436 55.803 0.076 0.000 0.891 222 Q CB 0.791 29.607 28.738 0.129 0.000 1.222 222 Q HN 0.511 nan 8.270 nan 0.000 0.453 223 Y N -1.905 118.477 120.300 0.136 0.000 2.669 223 Y HA 0.712 5.257 4.550 -0.008 0.000 0.335 223 Y C -0.526 175.410 175.900 0.059 0.000 1.116 223 Y CA -1.232 56.933 58.100 0.110 0.000 1.081 223 Y CB 1.496 40.005 38.460 0.080 0.000 1.297 223 Y HN 0.641 nan 8.280 nan 0.000 0.484 224 Q N -1.021 118.925 119.800 0.244 0.000 2.939 224 Q HA 0.388 4.723 4.340 -0.008 0.000 0.274 224 Q C -1.783 174.190 176.000 -0.046 0.000 0.941 224 Q CA -0.887 54.939 55.803 0.038 0.000 0.824 224 Q CB 1.135 29.795 28.738 -0.129 0.000 1.779 224 Q HN 0.928 nan 8.270 nan 0.000 0.470 225 T N -0.821 113.686 114.554 -0.078 0.000 2.889 225 T HA 0.528 4.873 4.350 -0.008 0.000 0.291 225 T C -0.676 173.896 174.700 -0.213 0.000 0.995 225 T CA -0.323 61.750 62.100 -0.044 0.000 1.092 225 T CB 0.413 69.290 68.868 0.016 0.000 0.954 225 T HN 0.590 nan 8.240 nan 0.000 0.506 226 H N 0.855 119.967 119.070 0.069 0.000 2.697 226 H HA 0.409 4.960 4.556 -0.008 0.000 0.270 226 H C -0.306 175.033 175.328 0.019 0.000 1.188 226 H CA -0.534 55.548 56.048 0.056 0.000 1.322 226 H CB 0.599 30.362 29.762 0.002 0.000 1.405 226 H HN 0.643 nan 8.280 nan 0.000 0.502 227 T N 3.965 118.596 114.554 0.128 0.000 2.753 227 T HA 0.161 4.506 4.350 -0.008 0.000 0.297 227 T C 0.007 174.752 174.700 0.075 0.000 0.981 227 T CA -0.644 61.502 62.100 0.077 0.000 0.956 227 T CB 0.458 69.376 68.868 0.083 0.000 0.936 227 T HN 0.219 nan 8.240 nan 0.000 0.463 228 L N 4.094 125.273 121.223 -0.074 0.000 2.315 228 L HA 0.339 4.674 4.340 -0.008 0.000 0.283 228 L C 0.977 177.873 176.870 0.043 0.000 1.089 228 L CA 0.401 55.149 54.840 -0.154 0.000 0.833 228 L CB 0.382 42.097 42.059 -0.572 0.000 1.170 228 L HN 0.628 nan 8.230 nan 0.000 0.442 229 E N 1.806 122.130 120.200 0.206 0.000 2.251 229 E HA 0.136 4.481 4.350 -0.008 0.000 0.194 229 E C -0.166 176.685 176.600 0.418 0.000 0.964 229 E CA 0.600 57.180 56.400 0.301 0.000 0.868 229 E CB 0.372 30.193 29.700 0.201 0.000 0.828 229 E HN 0.737 nan 8.360 nan 0.000 0.481 230 S N -0.798 115.163 115.700 0.435 0.000 2.565 230 S HA 0.546 5.011 4.470 -0.008 0.000 0.269 230 S C -2.084 172.859 174.600 0.572 0.000 1.153 230 S CA -1.052 57.377 58.200 0.383 0.000 0.835 230 S CB 1.743 65.088 63.200 0.241 0.000 1.122 230 S HN 0.212 nan 8.310 nan 0.000 0.462 231 W N 1.316 122.803 121.300 0.313 0.000 3.775 231 W HA 0.666 5.322 4.660 -0.006 0.000 0.315 231 W C -1.941 174.842 176.519 0.441 0.000 1.169 231 W CA -0.287 57.329 57.345 0.451 0.000 1.266 231 W CB 1.267 31.066 29.460 0.565 0.000 1.269 231 W HN 0.836 nan 8.180 nan 0.000 0.471 232 S N 5.327 121.225 115.700 0.331 0.000 2.513 232 S HA 0.819 5.284 4.470 -0.008 0.000 0.299 232 S C -1.762 172.715 174.600 -0.205 0.000 1.087 232 S CA -0.493 57.679 58.200 -0.047 0.000 1.012 232 S CB 1.878 65.082 63.200 0.006 0.000 1.044 232 S HN 0.336 nan 8.310 nan 0.000 0.485 233 F N 1.577 121.031 119.950 -0.827 0.000 2.581 233 F HA 0.661 5.182 4.527 -0.009 0.000 0.311 233 F C -0.527 174.860 175.800 -0.689 0.000 1.113 233 F CA -0.067 57.457 58.000 -0.792 0.000 0.935 233 F CB 2.059 40.309 39.000 -1.250 0.000 1.232 233 F HN 0.523 nan 8.300 nan 0.000 0.445 234 T N 3.516 117.536 114.554 -0.890 0.000 2.933 234 T HA 0.680 5.025 4.350 -0.008 0.000 0.305 234 T C -1.830 172.530 174.700 -0.567 0.000 1.092 234 T CA -0.394 61.395 62.100 -0.518 0.000 1.008 234 T CB 1.456 70.149 68.868 -0.291 0.000 1.102 234 T HN 0.817 nan 8.240 nan 0.000 0.469 235 S N 1.943 117.521 115.700 -0.204 0.000 2.533 235 S HA 0.786 5.251 4.470 -0.008 0.000 0.271 235 S C -1.258 173.358 174.600 0.027 0.000 1.143 235 S CA -0.347 57.836 58.200 -0.029 0.000 0.891 235 S CB 1.526 64.827 63.200 0.169 0.000 1.105 235 S HN 1.187 nan 8.310 nan 0.000 0.468 236 T N 2.199 116.769 114.554 0.027 0.000 3.032 236 T HA 0.524 4.869 4.350 -0.008 0.000 0.312 236 T C -0.709 173.976 174.700 -0.025 0.000 1.078 236 T CA -0.774 61.325 62.100 -0.002 0.000 1.028 236 T CB 0.605 69.460 68.868 -0.021 0.000 1.091 236 T HN 0.551 nan 8.240 nan 0.000 0.457 237 L N 3.350 124.527 121.223 -0.076 0.000 2.410 237 L HA 0.465 4.800 4.340 -0.008 0.000 0.273 237 L C -0.233 176.526 176.870 -0.185 0.000 1.152 237 L CA -0.431 54.320 54.840 -0.148 0.000 0.855 237 L CB 0.404 42.313 42.059 -0.251 0.000 1.129 237 L HN 0.535 nan 8.230 nan 0.000 0.463 238 L N 3.081 124.202 121.223 -0.170 0.000 2.370 238 L HA 0.431 4.766 4.340 -0.008 0.000 0.266 238 L C -0.859 175.890 176.870 -0.203 0.000 1.002 238 L CA -0.942 53.796 54.840 -0.170 0.000 0.818 238 L CB 1.793 43.813 42.059 -0.064 0.000 1.325 238 L HN 0.295 nan 8.230 nan 0.000 0.418 239 Y N 0.617 120.914 120.300 -0.006 0.000 2.425 239 Y HA 0.244 4.789 4.550 -0.008 0.000 0.331 239 Y C 0.804 176.700 175.900 -0.006 0.000 1.157 239 Y CA 0.408 58.507 58.100 -0.001 0.000 1.372 239 Y CB 1.140 39.599 38.460 -0.002 0.000 1.253 239 Y HN 0.429 nan 8.280 nan 0.000 0.536 240 T N 1.655 116.294 114.554 0.142 0.000 2.932 240 T HA 0.912 5.257 4.350 -0.008 0.000 0.289 240 T C -0.882 173.859 174.700 0.069 0.000 1.039 240 T CA -0.047 62.096 62.100 0.072 0.000 1.024 240 T CB 0.948 69.838 68.868 0.036 0.000 1.090 240 T HN 0.927 nan 8.240 nan 0.000 0.496 241 A N 0.000 122.840 122.820 0.033 0.000 2.254 241 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486