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 2h8a_1_A DATA FIRST_RESID 9 DATA SEQUENCE NEVLMAFTSY ATIILAKMMF LSSATAFQRL TNKVFXXXXX XXXXXXXXXX DATA SEQUENCE XXXLRTDEKV ERVRRAHLND LENIVPFLGI GLLYSLSGPD LSTALIHFRI DATA SEQUENCE FVGARIYHTI AYLTPLPQPN RGLAFFVGYG VTLSMAYRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.408 175.510 -0.170 0.000 1.280 9 N CA 0.000 53.002 53.050 -0.080 0.000 0.885 9 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 10 E N 1.262 121.333 120.200 -0.215 0.000 2.273 10 E HA -0.123 4.227 4.350 -0.000 0.000 0.198 10 E C 1.694 178.044 176.600 -0.417 0.000 1.002 10 E CA 1.298 57.493 56.400 -0.341 0.000 0.828 10 E CB 0.151 29.678 29.700 -0.290 0.000 0.747 10 E HN 0.167 nan 8.360 nan 0.000 0.491 11 V N 1.209 120.949 119.914 -0.290 0.000 2.282 11 V HA -0.360 3.760 4.120 -0.000 0.000 0.227 11 V C 2.213 177.914 176.094 -0.655 0.000 0.985 11 V CA 2.043 64.166 62.300 -0.295 0.000 1.002 11 V CB -1.206 30.619 31.823 0.004 0.000 0.655 11 V HN 0.245 nan 8.190 nan 0.000 0.484 12 L N 0.242 121.368 121.223 -0.161 0.000 2.103 12 L HA -0.296 4.044 4.340 -0.000 0.000 0.215 12 L C 2.737 179.527 176.870 -0.133 0.000 1.080 12 L CA 2.643 57.506 54.840 0.039 0.000 0.764 12 L CB -1.081 41.040 42.059 0.103 0.000 0.890 12 L HN 0.648 nan 8.230 nan 0.000 0.435 13 M N 0.364 119.827 119.600 -0.228 0.000 2.064 13 M HA -0.059 4.421 4.480 -0.000 0.000 0.260 13 M C 2.554 178.880 176.300 0.044 0.000 1.073 13 M CA 1.984 57.259 55.300 -0.042 0.000 1.124 13 M CB -0.791 31.744 32.600 -0.108 0.000 1.326 13 M HN 0.064 nan 8.290 nan 0.000 0.410 14 A N 0.648 123.293 122.820 -0.291 0.000 1.997 14 A HA -0.148 4.172 4.320 -0.000 0.000 0.221 14 A C 1.734 179.571 177.584 0.422 0.000 1.172 14 A CA 2.004 54.048 52.037 0.012 0.000 0.645 14 A CB -1.151 17.713 19.000 -0.226 0.000 0.813 14 A HN 0.637 nan 8.150 nan 0.000 0.454 15 F N 0.246 120.413 119.950 0.362 0.000 2.009 15 F HA -0.069 4.457 4.527 -0.000 0.000 0.293 15 F C 2.782 178.355 175.800 -0.377 0.000 1.156 15 F CA 1.416 59.510 58.000 0.157 0.000 1.168 15 F CB -1.701 37.415 39.000 0.192 0.000 0.981 15 F HN 0.127 nan 8.300 nan 0.000 0.475 16 T N 0.124 114.732 114.554 0.089 0.000 2.620 16 T HA -0.336 4.014 4.350 -0.000 0.000 0.267 16 T C 2.154 176.835 174.700 -0.030 0.000 1.044 16 T CA 2.097 64.198 62.100 0.001 0.000 1.161 16 T CB -1.000 67.918 68.868 0.083 0.000 0.862 16 T HN 0.349 nan 8.240 nan 0.000 0.438 17 S N 1.808 117.592 115.700 0.140 0.000 2.470 17 S HA -0.312 4.158 4.470 -0.000 0.000 0.255 17 S C 1.955 176.650 174.600 0.159 0.000 1.058 17 S CA 2.624 60.975 58.200 0.251 0.000 1.310 17 S CB -1.090 62.453 63.200 0.571 0.000 1.222 17 S HN 0.727 nan 8.310 nan 0.000 0.431 18 Y N 1.325 121.803 120.300 0.297 0.000 2.139 18 Y HA 0.001 4.551 4.550 -0.000 0.000 0.282 18 Y C 2.635 178.640 175.900 0.175 0.000 1.179 18 Y CA 0.938 59.182 58.100 0.240 0.000 1.161 18 Y CB -1.456 37.151 38.460 0.244 0.000 0.970 18 Y HN 0.343 nan 8.280 nan 0.000 0.511 19 A N 0.980 123.663 122.820 -0.229 0.000 1.978 19 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 19 A C 2.310 179.915 177.584 0.035 0.000 1.170 19 A CA 2.581 54.579 52.037 -0.065 0.000 0.636 19 A CB -1.553 17.331 19.000 -0.194 0.000 0.810 19 A HN 0.713 nan 8.150 nan 0.000 0.448 20 T N -1.107 113.461 114.554 0.024 0.000 2.995 20 T HA -0.040 4.310 4.350 -0.000 0.000 0.269 20 T C 1.603 176.339 174.700 0.060 0.000 1.091 20 T CA 1.181 63.301 62.100 0.033 0.000 1.128 20 T CB -0.644 68.229 68.868 0.008 0.000 0.891 20 T HN 0.742 nan 8.240 nan 0.000 0.492 21 I N -0.870 119.765 120.570 0.109 0.000 2.876 21 I HA 0.239 4.409 4.170 -0.000 0.000 0.264 21 I C 1.607 177.799 176.117 0.126 0.000 1.204 21 I CA 0.596 61.967 61.300 0.119 0.000 1.485 21 I CB -0.456 37.645 38.000 0.170 0.000 1.103 21 I HN 0.122 nan 8.210 nan 0.000 0.446 22 I N -0.021 120.634 120.570 0.142 0.000 3.265 22 I HA 0.102 4.272 4.170 -0.000 0.000 0.282 22 I C 2.067 178.251 176.117 0.112 0.000 1.207 22 I CA 0.724 62.099 61.300 0.127 0.000 1.449 22 I CB -0.683 37.397 38.000 0.135 0.000 1.121 22 I HN 0.145 nan 8.210 nan 0.000 0.442 23 L N 0.834 122.117 121.223 0.101 0.000 1.995 23 L HA 0.041 4.381 4.340 -0.000 0.000 0.206 23 L C 2.881 179.809 176.870 0.095 0.000 1.098 23 L CA 1.174 56.067 54.840 0.088 0.000 0.762 23 L CB -1.144 40.953 42.059 0.064 0.000 0.900 23 L HN 0.241 nan 8.230 nan 0.000 0.441 24 A N 0.977 123.836 122.820 0.066 0.000 1.879 24 A HA -0.410 3.910 4.320 -0.000 0.000 0.222 24 A C 2.248 179.906 177.584 0.124 0.000 1.368 24 A CA 3.113 55.178 52.037 0.047 0.000 0.707 24 A CB -0.997 18.004 19.000 0.001 0.000 0.846 24 A HN 0.429 nan 8.150 nan 0.000 0.468 25 K N -0.393 120.087 120.400 0.133 0.000 2.001 25 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 25 K C 2.228 178.971 176.600 0.239 0.000 1.050 25 K CA 2.711 59.117 56.287 0.200 0.000 0.934 25 K CB -0.429 32.139 32.500 0.113 0.000 0.718 25 K HN 0.614 nan 8.250 nan 0.000 0.443 26 M N 0.335 120.033 119.600 0.164 0.000 2.334 26 M HA 0.015 4.494 4.480 -0.000 0.000 0.266 26 M C 1.892 178.276 176.300 0.140 0.000 1.082 26 M CA 1.357 56.738 55.300 0.134 0.000 1.141 26 M CB -0.200 32.460 32.600 0.101 0.000 1.380 26 M HN 0.357 nan 8.290 nan 0.000 0.440 27 M N -0.699 118.993 119.600 0.155 0.000 2.703 27 M HA -0.097 4.382 4.480 -0.000 0.000 0.253 27 M C 1.012 177.453 176.300 0.235 0.000 1.060 27 M CA 1.450 56.842 55.300 0.154 0.000 1.059 27 M CB -0.639 32.036 32.600 0.126 0.000 1.399 27 M HN 0.433 nan 8.290 nan 0.000 0.526 28 F N 0.922 120.901 119.950 0.048 0.000 2.581 28 F HA 0.248 4.775 4.527 -0.000 0.000 0.278 28 F C 1.365 177.198 175.800 0.055 0.000 1.000 28 F CA -0.117 57.914 58.000 0.051 0.000 1.230 28 F CB -0.361 38.670 39.000 0.052 0.000 1.008 28 F HN 0.134 nan 8.300 nan 0.000 0.695 29 L N -0.163 120.963 121.223 -0.161 0.000 2.013 29 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 29 L C 2.266 179.019 176.870 -0.195 0.000 1.073 29 L CA 2.039 56.746 54.840 -0.221 0.000 0.753 29 L CB -1.850 40.192 42.059 -0.029 0.000 0.890 29 L HN -0.011 nan 8.230 nan 0.000 0.432 30 S N -0.431 115.213 115.700 -0.092 0.000 2.383 30 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 30 S C 2.156 176.678 174.600 -0.130 0.000 1.026 30 S CA 1.401 59.542 58.200 -0.098 0.000 0.981 30 S CB -0.338 62.843 63.200 -0.032 0.000 0.818 30 S HN 0.587 nan 8.310 nan 0.000 0.472 31 S N 1.211 116.887 115.700 -0.041 0.000 2.547 31 S HA 0.097 4.567 4.470 -0.000 0.000 0.235 31 S C 1.504 176.046 174.600 -0.096 0.000 0.980 31 S CA 0.756 58.966 58.200 0.018 0.000 0.941 31 S CB -0.204 63.104 63.200 0.180 0.000 0.763 31 S HN 0.490 nan 8.310 nan 0.000 0.532 32 A N 0.154 122.846 122.820 -0.215 0.000 2.267 32 A HA 0.308 4.628 4.320 -0.000 0.000 0.213 32 A C 1.168 178.558 177.584 -0.324 0.000 1.192 32 A CA 0.237 52.117 52.037 -0.262 0.000 0.851 32 A CB -0.577 18.197 19.000 -0.378 0.000 0.881 32 A HN 0.466 nan 8.150 nan 0.000 0.494 33 T N 1.033 115.352 114.554 -0.392 0.000 2.903 33 T HA 0.341 4.691 4.350 -0.000 0.000 0.314 33 T C 0.733 175.110 174.700 -0.538 0.000 1.078 33 T CA 0.266 62.128 62.100 -0.398 0.000 1.114 33 T CB 0.227 68.898 68.868 -0.327 0.000 0.987 33 T HN 0.689 nan 8.240 nan 0.000 0.548 34 A N 5.042 127.670 122.820 -0.320 0.000 2.701 34 A HA 0.141 4.460 4.320 -0.000 0.000 0.290 34 A C 0.520 178.012 177.584 -0.154 0.000 1.534 34 A CA 0.165 52.082 52.037 -0.200 0.000 1.137 34 A CB -1.246 17.695 19.000 -0.098 0.000 1.032 34 A HN 0.864 nan 8.150 nan 0.000 0.580 35 F N 1.756 121.701 119.950 -0.009 0.000 2.668 35 F HA 0.034 4.561 4.527 0.000 0.000 0.365 35 F C 1.453 177.252 175.800 -0.001 0.000 1.165 35 F CA -0.259 57.740 58.000 -0.001 0.000 1.344 35 F CB -0.270 38.733 39.000 0.004 0.000 1.658 35 F HN 0.623 nan 8.300 nan 0.000 0.620 36 Q N 2.810 122.692 119.800 0.137 0.000 3.089 36 Q HA -0.178 4.162 4.340 -0.000 0.000 0.398 36 Q C 0.680 176.719 176.000 0.064 0.000 1.125 36 Q CA 0.212 56.055 55.803 0.068 0.000 1.180 36 Q CB 0.516 29.284 28.738 0.050 0.000 1.134 36 Q HN 0.616 nan 8.270 nan 0.000 0.478 37 R N 2.099 122.623 120.500 0.040 0.000 2.697 37 R HA -0.008 4.331 4.340 -0.000 0.000 0.265 37 R C -0.523 175.797 176.300 0.033 0.000 1.009 37 R CA -0.538 55.581 56.100 0.032 0.000 1.099 37 R CB 0.121 30.431 30.300 0.018 0.000 0.965 37 R HN 0.322 nan 8.270 nan 0.000 0.428 38 L N 3.300 124.542 121.223 0.031 0.000 2.617 38 L HA 0.047 4.387 4.340 -0.000 0.000 0.282 38 L C 0.098 176.989 176.870 0.034 0.000 1.174 38 L CA 1.075 55.934 54.840 0.032 0.000 1.016 38 L CB -0.128 41.948 42.059 0.029 0.000 1.337 38 L HN 0.685 nan 8.230 nan 0.000 0.460 39 T N 2.776 117.352 114.554 0.037 0.000 2.907 39 T HA 0.179 4.528 4.350 -0.000 0.000 0.298 39 T C 1.027 175.768 174.700 0.068 0.000 1.017 39 T CA -0.200 61.924 62.100 0.041 0.000 1.118 39 T CB 1.062 69.952 68.868 0.037 0.000 0.948 39 T HN 0.575 nan 8.240 nan 0.000 0.531 40 N N 0.527 119.278 118.700 0.085 0.000 2.271 40 N HA -0.005 4.735 4.740 -0.000 0.000 0.267 40 N C -0.112 175.502 175.510 0.174 0.000 0.987 40 N CA 0.034 53.195 53.050 0.185 0.000 0.824 40 N CB 0.596 39.198 38.487 0.193 0.000 1.775 40 N HN 0.573 nan 8.380 nan 0.000 0.728 41 K N 2.589 122.971 120.400 -0.030 0.000 2.034 41 K HA 0.183 4.503 4.320 -0.000 0.000 0.225 41 K C 0.279 176.758 176.600 -0.202 0.000 1.190 41 K CA 0.210 56.340 56.287 -0.263 0.000 1.152 41 K CB 0.412 32.795 32.500 -0.196 0.000 1.300 41 K HN -0.048 nan 8.250 nan 0.000 0.268 42 V N 1.549 121.350 119.914 -0.187 0.000 3.251 42 V HA 0.034 4.153 4.120 -0.000 0.000 0.239 42 V C 0.753 176.790 176.094 -0.096 0.000 1.332 42 V CA -0.067 62.179 62.300 -0.090 0.000 1.224 42 V CB -0.528 31.306 31.823 0.019 0.000 1.004 42 V HN 0.652 nan 8.190 nan 0.000 0.464 63 R N 0.894 121.400 120.500 0.011 0.000 2.124 63 R HA 0.003 4.343 4.340 -0.000 0.000 0.215 63 R C 1.955 178.260 176.300 0.008 0.000 1.145 63 R CA 2.364 58.473 56.100 0.014 0.000 0.898 63 R CB -1.148 29.163 30.300 0.019 0.000 0.790 63 R HN 0.488 nan 8.270 nan 0.000 0.458 64 T N 0.984 115.540 114.554 0.003 0.000 2.041 64 T HA -0.369 3.981 4.350 -0.000 0.000 0.171 64 T C 1.453 176.151 174.700 -0.004 0.000 1.787 64 T CA 2.024 64.121 62.100 -0.005 0.000 0.997 64 T CB -1.594 67.265 68.868 -0.015 0.000 0.822 64 T HN 0.499 nan 8.240 nan 0.000 0.410 65 D N 2.030 122.427 120.400 -0.005 0.000 2.177 65 D HA -0.205 4.435 4.640 -0.000 0.000 0.189 65 D C 1.868 178.171 176.300 0.005 0.000 1.002 65 D CA 1.868 55.867 54.000 -0.002 0.000 0.845 65 D CB -0.800 39.998 40.800 -0.003 0.000 0.960 65 D HN 0.579 nan 8.370 nan 0.000 0.447 66 E N 0.255 120.459 120.200 0.007 0.000 2.516 66 E HA -0.089 4.261 4.350 -0.000 0.000 0.199 66 E C 1.837 178.449 176.600 0.020 0.000 1.069 66 E CA 0.556 56.963 56.400 0.013 0.000 0.876 66 E CB 0.133 29.839 29.700 0.011 0.000 0.843 66 E HN 0.520 nan 8.360 nan 0.000 0.530 67 K N 0.097 120.508 120.400 0.018 0.000 2.121 67 K HA 0.019 4.338 4.320 -0.000 0.000 0.203 67 K C 1.933 178.542 176.600 0.015 0.000 1.041 67 K CA 0.617 56.918 56.287 0.024 0.000 0.969 67 K CB -0.501 32.014 32.500 0.024 0.000 0.799 67 K HN -0.147 nan 8.250 nan 0.000 0.456 68 V N 2.187 122.103 119.914 0.003 0.000 2.252 68 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 68 V C 2.115 178.219 176.094 0.017 0.000 1.056 68 V CA 2.399 64.697 62.300 -0.002 0.000 1.022 68 V CB -0.520 31.297 31.823 -0.009 0.000 0.641 68 V HN 0.478 nan 8.190 nan 0.000 0.445 69 E N -1.108 119.104 120.200 0.020 0.000 2.333 69 E HA -0.267 4.083 4.350 -0.000 0.000 0.200 69 E C 2.266 178.892 176.600 0.042 0.000 1.010 69 E CA 0.890 57.307 56.400 0.029 0.000 0.841 69 E CB 0.048 29.759 29.700 0.019 0.000 0.757 69 E HN 0.295 nan 8.360 nan 0.000 0.508 70 R N -0.713 119.816 120.500 0.047 0.000 2.072 70 R HA 0.039 4.379 4.340 -0.000 0.000 0.214 70 R C 2.050 178.407 176.300 0.094 0.000 1.168 70 R CA 0.528 56.673 56.100 0.075 0.000 1.020 70 R CB -0.567 29.778 30.300 0.076 0.000 0.914 70 R HN -0.048 nan 8.270 nan 0.000 0.449 71 V N 1.716 121.657 119.914 0.045 0.000 2.214 71 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 71 V C 2.421 178.520 176.094 0.008 0.000 1.047 71 V CA 1.963 64.256 62.300 -0.011 0.000 0.998 71 V CB -0.459 31.322 31.823 -0.071 0.000 0.633 71 V HN 0.291 nan 8.190 nan 0.000 0.446 72 R N 0.072 120.582 120.500 0.016 0.000 2.112 72 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 72 R C 2.334 178.706 176.300 0.120 0.000 1.137 72 R CA 1.743 57.881 56.100 0.064 0.000 0.944 72 R CB -0.713 29.610 30.300 0.040 0.000 0.857 72 R HN 0.513 nan 8.270 nan 0.000 0.435 73 R N -0.148 120.415 120.500 0.105 0.000 2.193 73 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 73 R C 2.026 178.444 176.300 0.196 0.000 1.110 73 R CA 1.102 57.280 56.100 0.131 0.000 0.988 73 R CB -0.080 30.280 30.300 0.100 0.000 0.871 73 R HN 0.219 nan 8.270 nan 0.000 0.458 74 A N -0.032 122.928 122.820 0.233 0.000 1.924 74 A HA -0.103 4.217 4.320 -0.000 0.000 0.211 74 A C 1.817 179.672 177.584 0.453 0.000 1.198 74 A CA 0.762 53.071 52.037 0.454 0.000 0.657 74 A CB -0.446 18.990 19.000 0.728 0.000 0.852 74 A HN 0.404 nan 8.150 nan 0.000 0.454 75 H N -0.447 118.608 119.070 -0.024 0.000 2.521 75 H HA 0.129 4.685 4.556 -0.000 0.000 0.286 75 H C 1.517 176.869 175.328 0.041 0.000 1.034 75 H CA 1.288 57.266 56.048 -0.116 0.000 1.278 75 H CB -0.213 29.413 29.762 -0.226 0.000 1.386 75 H HN 0.347 nan 8.280 nan 0.000 0.567 76 L N -0.459 120.759 121.223 -0.007 0.000 2.109 76 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 76 L C 2.006 178.845 176.870 -0.052 0.000 1.086 76 L CA 1.449 56.250 54.840 -0.064 0.000 0.760 76 L CB -0.102 41.985 42.059 0.047 0.000 0.910 76 L HN 0.324 nan 8.230 nan 0.000 0.437 77 N N -1.075 117.662 118.700 0.062 0.000 2.415 77 N HA -0.129 4.611 4.740 -0.000 0.000 0.174 77 N C 1.354 176.894 175.510 0.050 0.000 1.048 77 N CA 0.632 53.709 53.050 0.045 0.000 0.895 77 N CB 0.162 38.707 38.487 0.096 0.000 1.036 77 N HN 0.289 nan 8.380 nan 0.000 0.449 78 D N 0.935 121.412 120.400 0.127 0.000 2.126 78 D HA -0.232 4.408 4.640 -0.000 0.000 0.190 78 D C 1.790 178.091 176.300 0.002 0.000 1.001 78 D CA 0.928 54.987 54.000 0.098 0.000 0.841 78 D CB -0.833 40.144 40.800 0.296 0.000 0.949 78 D HN 0.197 nan 8.370 nan 0.000 0.446 79 L N 1.811 123.005 121.223 -0.047 0.000 1.899 79 L HA -0.199 4.141 4.340 -0.000 0.000 0.223 79 L C 2.585 179.416 176.870 -0.065 0.000 1.088 79 L CA 2.448 57.231 54.840 -0.094 0.000 0.788 79 L CB -1.345 40.577 42.059 -0.228 0.000 0.889 79 L HN 0.322 nan 8.230 nan 0.000 0.431 80 E N -0.780 119.377 120.200 -0.070 0.000 2.108 80 E HA -0.343 4.007 4.350 -0.000 0.000 0.203 80 E C 1.701 178.266 176.600 -0.058 0.000 1.022 80 E CA 1.929 58.300 56.400 -0.049 0.000 0.823 80 E CB -1.188 28.485 29.700 -0.046 0.000 0.744 80 E HN 0.672 nan 8.360 nan 0.000 0.456 81 N N 0.302 118.939 118.700 -0.106 0.000 2.573 81 N HA -0.169 4.571 4.740 -0.000 0.000 0.196 81 N C 1.337 176.716 175.510 -0.218 0.000 1.064 81 N CA 1.258 54.183 53.050 -0.209 0.000 0.922 81 N CB -0.046 38.266 38.487 -0.291 0.000 0.947 81 N HN 0.290 nan 8.380 nan 0.000 0.450 82 I N -1.010 119.521 120.570 -0.064 0.000 3.366 82 I HA -0.109 4.061 4.170 -0.000 0.000 0.267 82 I C 2.051 178.248 176.117 0.134 0.000 1.149 82 I CA 0.237 61.583 61.300 0.076 0.000 1.436 82 I CB -0.329 37.703 38.000 0.055 0.000 1.379 82 I HN -0.226 nan 8.210 nan 0.000 0.460 83 V N 2.230 122.180 119.914 0.061 0.000 2.236 83 V HA -0.273 3.847 4.120 -0.000 0.000 0.255 83 V C -0.143 175.989 176.094 0.063 0.000 1.068 83 V CA 2.415 64.746 62.300 0.052 0.000 1.044 83 V CB -2.888 28.946 31.823 0.019 0.000 0.653 83 V HN 0.323 nan 8.190 nan 0.000 0.448 84 P HA -0.174 nan 4.420 nan 0.000 0.208 84 P C 1.816 179.195 177.300 0.132 0.000 1.203 84 P CA 1.527 64.664 63.100 0.062 0.000 0.920 84 P CB -0.328 31.385 31.700 0.020 0.000 0.769 85 F N 0.316 120.266 119.950 0.001 0.000 2.060 85 F HA -0.297 4.230 4.527 -0.000 0.000 0.293 85 F C 2.280 178.173 175.800 0.156 0.000 1.096 85 F CA 2.035 60.052 58.000 0.028 0.000 1.241 85 F CB -1.108 37.832 39.000 -0.100 0.000 0.959 85 F HN -0.189 nan 8.300 nan 0.000 0.499 86 L N -0.051 121.383 121.223 0.352 0.000 2.102 86 L HA 0.185 4.525 4.340 -0.000 0.000 0.202 86 L C 2.608 179.591 176.870 0.189 0.000 1.076 86 L CA 1.590 56.620 54.840 0.317 0.000 0.761 86 L CB -1.337 40.933 42.059 0.352 0.000 0.921 86 L HN 0.257 nan 8.230 nan 0.000 0.444 87 G N 1.111 109.990 108.800 0.130 0.000 2.672 87 G HA2 -0.371 3.588 3.960 -0.000 0.000 0.218 87 G HA3 -0.371 3.588 3.960 -0.000 0.000 0.218 87 G C 1.565 176.472 174.900 0.012 0.000 1.238 87 G CA 1.702 46.837 45.100 0.057 0.000 0.791 87 G HN 0.610 nan 8.290 nan 0.000 0.606 88 I N -0.051 120.525 120.570 0.010 0.000 2.185 88 I HA -0.144 4.026 4.170 -0.000 0.000 0.246 88 I C 2.592 178.820 176.117 0.186 0.000 1.088 88 I CA 2.230 63.517 61.300 -0.022 0.000 1.347 88 I CB -1.342 36.826 38.000 0.280 0.000 1.041 88 I HN 0.201 nan 8.210 nan 0.000 0.415 89 G N 1.722 110.643 108.800 0.202 0.000 2.550 89 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.222 89 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.222 89 G C 1.692 176.749 174.900 0.262 0.000 1.113 89 G CA 1.363 46.607 45.100 0.240 0.000 0.748 89 G HN 0.519 nan 8.290 nan 0.000 0.585 90 L N -1.269 120.040 121.223 0.143 0.000 2.362 90 L HA 0.235 4.575 4.340 -0.000 0.000 0.204 90 L C 2.392 179.240 176.870 -0.037 0.000 1.060 90 L CA -0.205 54.663 54.840 0.048 0.000 0.827 90 L CB -0.423 41.650 42.059 0.024 0.000 1.027 90 L HN 0.066 nan 8.230 nan 0.000 0.474 91 L N -0.144 120.982 121.223 -0.162 0.000 2.386 91 L HA -0.283 4.057 4.340 -0.000 0.000 0.220 91 L C 1.899 178.519 176.870 -0.416 0.000 1.115 91 L CA 2.099 56.730 54.840 -0.350 0.000 0.780 91 L CB -0.736 40.998 42.059 -0.541 0.000 0.902 91 L HN 0.220 nan 8.230 nan 0.000 0.442 92 Y N -3.214 117.059 120.300 -0.046 0.000 2.351 92 Y HA 0.039 4.589 4.550 0.000 0.000 0.291 92 Y C 2.503 178.343 175.900 -0.100 0.000 1.153 92 Y CA 0.747 58.808 58.100 -0.065 0.000 1.193 92 Y CB -0.649 37.774 38.460 -0.061 0.000 1.187 92 Y HN -0.123 nan 8.280 nan 0.000 0.524 93 S N 0.839 116.566 115.700 0.044 0.000 2.465 93 S HA -0.151 4.319 4.470 -0.000 0.000 0.241 93 S C 1.935 176.479 174.600 -0.093 0.000 1.000 93 S CA 0.624 58.758 58.200 -0.110 0.000 0.964 93 S CB -0.541 62.500 63.200 -0.265 0.000 0.763 93 S HN 0.303 nan 8.310 nan 0.000 0.512 94 L N 0.998 122.183 121.223 -0.063 0.000 2.270 94 L HA -0.109 4.231 4.340 -0.000 0.000 0.217 94 L C 0.012 176.850 176.870 -0.053 0.000 1.107 94 L CA 0.976 55.780 54.840 -0.060 0.000 0.772 94 L CB -0.284 41.737 42.059 -0.064 0.000 0.902 94 L HN 0.202 nan 8.230 nan 0.000 0.439 95 S N -0.193 115.479 115.700 -0.046 0.000 2.406 95 S HA 0.345 4.815 4.470 -0.000 0.000 0.224 95 S C 0.447 175.012 174.600 -0.057 0.000 1.426 95 S CA -0.590 57.584 58.200 -0.043 0.000 1.179 95 S CB 1.114 64.297 63.200 -0.028 0.000 1.042 95 S HN 0.316 nan 8.310 nan 0.000 0.479 96 G N 4.598 113.352 108.800 -0.078 0.000 2.272 96 G HA2 0.264 4.224 3.960 -0.000 0.000 0.274 96 G HA3 0.264 4.224 3.960 -0.000 0.000 0.274 96 G C -1.814 173.025 174.900 -0.102 0.000 1.136 96 G CA -0.632 44.402 45.100 -0.111 0.000 1.098 96 G HN 0.319 nan 8.290 nan 0.000 0.425 97 P HA -0.080 nan 4.420 nan 0.000 0.279 97 P C 0.687 177.937 177.300 -0.084 0.000 1.278 97 P CA -0.260 62.781 63.100 -0.099 0.000 0.846 97 P CB 0.822 32.447 31.700 -0.126 0.000 1.218 98 D N -1.208 119.150 120.400 -0.070 0.000 1.711 98 D HA -0.049 4.590 4.640 -0.000 0.000 0.300 98 D C 1.350 177.615 176.300 -0.059 0.000 1.097 98 D CA 1.554 55.522 54.000 -0.054 0.000 0.964 98 D CB -0.320 40.454 40.800 -0.042 0.000 1.518 98 D HN 0.388 nan 8.370 nan 0.000 0.541 99 L N -2.204 118.990 121.223 -0.049 0.000 2.683 99 L HA -0.022 4.318 4.340 -0.000 0.000 0.312 99 L C 1.958 178.813 176.870 -0.024 0.000 1.110 99 L CA 0.199 55.011 54.840 -0.046 0.000 1.560 99 L CB -0.497 41.536 42.059 -0.042 0.000 2.641 99 L HN 0.022 nan 8.230 nan 0.000 0.526 100 S N 0.027 115.717 115.700 -0.016 0.000 2.368 100 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 100 S C 1.859 176.464 174.600 0.008 0.000 1.029 100 S CA 2.273 60.471 58.200 -0.003 0.000 0.988 100 S CB -0.057 63.141 63.200 -0.004 0.000 0.838 100 S HN 0.600 nan 8.310 nan 0.000 0.462 101 T N 1.974 116.530 114.554 0.004 0.000 2.674 101 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 101 T C 1.919 176.648 174.700 0.048 0.000 1.039 101 T CA 1.683 63.796 62.100 0.021 0.000 1.150 101 T CB -0.612 68.252 68.868 -0.007 0.000 0.864 101 T HN 0.306 nan 8.240 nan 0.000 0.427 102 A N 1.000 123.827 122.820 0.013 0.000 1.978 102 A HA 0.075 4.395 4.320 -0.000 0.000 0.220 102 A C 2.498 180.123 177.584 0.068 0.000 1.170 102 A CA 1.604 53.649 52.037 0.013 0.000 0.636 102 A CB -0.996 17.952 19.000 -0.086 0.000 0.810 102 A HN 0.622 nan 8.150 nan 0.000 0.448 103 L N -0.723 120.532 121.223 0.053 0.000 2.046 103 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 103 L C 2.380 179.324 176.870 0.124 0.000 1.077 103 L CA 1.349 56.237 54.840 0.080 0.000 0.747 103 L CB -0.429 41.660 42.059 0.051 0.000 0.896 103 L HN 0.454 nan 8.230 nan 0.000 0.432 104 I N -1.307 119.330 120.570 0.111 0.000 2.086 104 I HA -0.329 3.841 4.170 -0.000 0.000 0.233 104 I C 2.398 178.610 176.117 0.158 0.000 1.060 104 I CA 1.410 62.777 61.300 0.111 0.000 1.326 104 I CB -0.654 37.398 38.000 0.088 0.000 1.067 104 I HN 0.123 nan 8.210 nan 0.000 0.398 105 H N -0.482 118.642 119.070 0.091 0.000 2.518 105 H HA -0.201 4.354 4.556 -0.000 0.000 0.294 105 H C 1.668 177.118 175.328 0.203 0.000 1.083 105 H CA 1.670 57.780 56.048 0.104 0.000 1.264 105 H CB 0.122 29.912 29.762 0.047 0.000 1.370 105 H HN 0.247 nan 8.280 nan 0.000 0.560 106 F N -0.934 119.085 119.950 0.115 0.000 2.622 106 F HA 0.128 4.655 4.527 -0.000 0.000 0.288 106 F C 2.125 178.104 175.800 0.299 0.000 1.120 106 F CA 0.154 58.224 58.000 0.115 0.000 1.423 106 F CB 0.261 39.194 39.000 -0.112 0.000 1.127 106 F HN -0.045 nan 8.300 nan 0.000 0.588 107 R N 0.020 120.689 120.500 0.282 0.000 2.075 107 R HA -0.010 4.330 4.340 -0.000 0.000 0.226 107 R C 2.184 178.559 176.300 0.126 0.000 1.114 107 R CA 0.906 57.118 56.100 0.186 0.000 0.972 107 R CB -0.670 29.710 30.300 0.133 0.000 0.869 107 R HN 0.233 nan 8.270 nan 0.000 0.437 108 I N 0.762 121.390 120.570 0.097 0.000 2.252 108 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 108 I C 2.277 178.408 176.117 0.023 0.000 1.102 108 I CA 0.924 62.244 61.300 0.033 0.000 1.385 108 I CB -0.841 37.138 38.000 -0.034 0.000 1.064 108 I HN 0.013 nan 8.210 nan 0.000 0.414 109 F N 2.610 122.472 119.950 -0.147 0.000 2.007 109 F HA -0.316 4.211 4.527 -0.000 0.000 0.298 109 F C 2.467 178.274 175.800 0.011 0.000 1.197 109 F CA 3.120 60.997 58.000 -0.205 0.000 1.195 109 F CB -0.988 37.693 39.000 -0.532 0.000 0.951 109 F HN -0.071 nan 8.300 nan 0.000 0.512 110 V N 0.864 120.423 119.914 -0.592 0.000 2.278 110 V HA -0.227 3.892 4.120 -0.000 0.000 0.251 110 V C 2.687 178.662 176.094 -0.199 0.000 1.062 110 V CA 1.857 63.893 62.300 -0.439 0.000 1.038 110 V CB -2.488 29.279 31.823 -0.093 0.000 0.646 110 V HN 0.737 nan 8.190 nan 0.000 0.447 111 G N 0.592 109.361 108.800 -0.051 0.000 2.732 111 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.222 111 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.222 111 G C 1.658 176.575 174.900 0.028 0.000 1.203 111 G CA 2.893 48.004 45.100 0.019 0.000 0.780 111 G HN 0.977 nan 8.290 nan 0.000 0.621 112 A N 0.365 123.171 122.820 -0.022 0.000 1.830 112 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 112 A C 2.318 179.796 177.584 -0.177 0.000 1.218 112 A CA 2.693 54.676 52.037 -0.090 0.000 0.628 112 A CB -0.857 18.072 19.000 -0.119 0.000 0.860 112 A HN 0.328 nan 8.150 nan 0.000 0.454 113 R N -0.060 120.229 120.500 -0.352 0.000 2.265 113 R HA -0.221 4.119 4.340 -0.000 0.000 0.268 113 R C 1.712 177.810 176.300 -0.337 0.000 1.178 113 R CA 2.032 57.758 56.100 -0.625 0.000 1.005 113 R CB -0.935 28.588 30.300 -1.296 0.000 0.891 113 R HN 0.705 nan 8.270 nan 0.000 0.472 114 I N -1.232 119.220 120.570 -0.197 0.000 2.070 114 I HA -0.338 3.832 4.170 -0.000 0.000 0.224 114 I C 2.032 178.177 176.117 0.047 0.000 1.049 114 I CA 1.685 62.946 61.300 -0.064 0.000 1.334 114 I CB -1.081 36.910 38.000 -0.015 0.000 1.095 114 I HN 0.191 nan 8.210 nan 0.000 0.391 115 Y N 2.412 122.689 120.300 -0.038 0.000 2.100 115 Y HA -0.421 4.129 4.550 0.000 0.000 0.267 115 Y C 2.831 178.735 175.900 0.006 0.000 1.250 115 Y CA 2.345 60.435 58.100 -0.017 0.000 1.105 115 Y CB -1.681 36.773 38.460 -0.010 0.000 0.924 115 Y HN 0.403 nan 8.280 nan 0.000 0.508 116 H N -0.331 118.577 119.070 -0.270 0.000 2.289 116 H HA -0.145 4.411 4.556 -0.000 0.000 0.296 116 H C 1.953 177.197 175.328 -0.141 0.000 1.091 116 H CA 2.525 58.379 56.048 -0.323 0.000 1.274 116 H CB -0.773 28.767 29.762 -0.370 0.000 1.364 116 H HN 0.463 nan 8.280 nan 0.000 0.490 117 T N 1.112 115.821 114.554 0.258 0.000 2.759 117 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 117 T C 2.370 177.058 174.700 -0.021 0.000 1.042 117 T CA 1.542 63.720 62.100 0.130 0.000 1.140 117 T CB -0.254 68.623 68.868 0.014 0.000 0.864 117 T HN 0.311 nan 8.240 nan 0.000 0.455 118 I N 1.058 121.626 120.570 -0.002 0.000 2.315 118 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 118 I C 2.742 178.850 176.117 -0.016 0.000 1.117 118 I CA 0.949 62.240 61.300 -0.015 0.000 1.404 118 I CB -0.390 37.629 38.000 0.032 0.000 1.071 118 I HN 0.162 nan 8.210 nan 0.000 0.419 119 A N 0.103 122.922 122.820 -0.002 0.000 1.877 119 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 119 A C 2.308 179.835 177.584 -0.096 0.000 1.186 119 A CA 1.661 53.681 52.037 -0.029 0.000 0.620 119 A CB -0.931 18.031 19.000 -0.062 0.000 0.822 119 A HN 0.498 nan 8.150 nan 0.000 0.443 120 Y N 0.470 120.602 120.300 -0.280 0.000 2.269 120 Y HA 0.034 4.584 4.550 -0.000 0.000 0.294 120 Y C 2.029 177.845 175.900 -0.140 0.000 1.120 120 Y CA 1.171 59.124 58.100 -0.244 0.000 1.159 120 Y CB -0.062 38.188 38.460 -0.351 0.000 1.024 120 Y HN 0.184 nan 8.280 nan 0.000 0.532 121 L N -0.388 120.818 121.223 -0.028 0.000 1.989 121 L HA -0.262 4.078 4.340 -0.000 0.000 0.211 121 L C 2.417 179.203 176.870 -0.139 0.000 1.071 121 L CA 1.993 56.794 54.840 -0.065 0.000 0.749 121 L CB -1.946 40.005 42.059 -0.180 0.000 0.890 121 L HN 0.321 nan 8.230 nan 0.000 0.431 122 T N -1.689 112.779 114.554 -0.143 0.000 2.564 122 T HA -0.155 4.195 4.350 -0.000 0.000 0.264 122 T C -0.665 173.935 174.700 -0.168 0.000 1.100 122 T CA 1.283 63.308 62.100 -0.125 0.000 1.171 122 T CB -2.345 66.463 68.868 -0.100 0.000 0.863 122 T HN 0.340 nan 8.240 nan 0.000 0.430 123 P HA 0.481 nan 4.420 nan 0.000 0.341 123 P C 0.497 177.532 177.300 -0.443 0.000 1.368 123 P CA -0.168 62.757 63.100 -0.291 0.000 0.835 123 P CB 0.657 32.183 31.700 -0.290 0.000 2.010 124 L N -3.064 117.857 121.223 -0.503 0.000 3.610 124 L HA 0.234 4.573 4.340 -0.000 0.000 0.362 124 L C -1.948 174.722 176.870 -0.333 0.000 1.003 124 L CA 0.346 54.861 54.840 -0.541 0.000 1.443 124 L CB -0.852 41.089 42.059 -0.196 0.000 2.184 124 L HN 0.240 nan 8.230 nan 0.000 0.613 125 P HA 0.112 nan 4.420 nan 0.000 0.212 125 P C 0.664 178.005 177.300 0.068 0.000 1.131 125 P CA 0.652 63.745 63.100 -0.012 0.000 0.746 125 P CB 0.061 31.741 31.700 -0.032 0.000 1.047 126 Q N -0.337 119.474 119.800 0.018 0.000 2.123 126 Q HA 0.090 4.430 4.340 -0.000 0.000 0.196 126 Q C -0.772 175.248 176.000 0.033 0.000 0.958 126 Q CA 1.131 56.949 55.803 0.026 0.000 0.841 126 Q CB -2.289 26.449 28.738 -0.001 0.000 0.915 126 Q HN 0.246 nan 8.270 nan 0.000 0.455 127 P HA -0.058 nan 4.420 nan 0.000 0.239 127 P C -0.086 177.219 177.300 0.008 0.000 1.184 127 P CA 1.051 64.156 63.100 0.009 0.000 0.760 127 P CB 0.058 31.753 31.700 -0.008 0.000 0.884 128 N N -0.604 118.127 118.700 0.051 0.000 2.663 128 N HA 0.060 4.800 4.740 -0.000 0.000 0.250 128 N C 1.557 177.069 175.510 0.003 0.000 1.043 128 N CA -0.060 52.988 53.050 -0.003 0.000 0.929 128 N CB 0.218 38.781 38.487 0.126 0.000 1.665 128 N HN -0.194 nan 8.380 nan 0.000 0.484 129 R N 0.726 121.248 120.500 0.037 0.000 2.165 129 R HA -0.176 4.164 4.340 -0.000 0.000 0.254 129 R C 2.068 178.374 176.300 0.010 0.000 1.153 129 R CA 1.864 57.961 56.100 -0.005 0.000 0.971 129 R CB -0.906 29.391 30.300 -0.006 0.000 0.878 129 R HN 0.295 nan 8.270 nan 0.000 0.449 130 G N 1.725 110.519 108.800 -0.011 0.000 2.587 130 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 130 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 130 G C 1.494 176.390 174.900 -0.006 0.000 1.240 130 G CA 1.057 46.138 45.100 -0.031 0.000 0.794 130 G HN 0.208 nan 8.290 nan 0.000 0.580 131 L N 0.904 122.137 121.223 0.017 0.000 2.129 131 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 131 L C 3.266 180.206 176.870 0.117 0.000 1.087 131 L CA 1.172 56.039 54.840 0.045 0.000 0.757 131 L CB -0.616 41.414 42.059 -0.048 0.000 0.896 131 L HN 0.299 nan 8.230 nan 0.000 0.434 132 A N -0.252 122.687 122.820 0.198 0.000 2.121 132 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 132 A C 2.088 179.793 177.584 0.202 0.000 1.154 132 A CA 1.197 53.319 52.037 0.140 0.000 0.679 132 A CB -0.595 18.523 19.000 0.197 0.000 0.795 132 A HN 0.515 nan 8.150 nan 0.000 0.458 133 F N -1.080 118.888 119.950 0.029 0.000 2.188 133 F HA 0.118 4.644 4.527 -0.000 0.000 0.289 133 F C 1.759 177.660 175.800 0.169 0.000 1.082 133 F CA 0.775 58.817 58.000 0.070 0.000 1.282 133 F CB -0.490 38.328 39.000 -0.303 0.000 1.060 133 F HN 0.152 nan 8.300 nan 0.000 0.493 134 F N 0.705 120.411 119.950 -0.407 0.000 2.307 134 F HA -0.180 4.347 4.527 -0.000 0.000 0.301 134 F C 2.204 177.886 175.800 -0.197 0.000 1.076 134 F CA 0.933 58.643 58.000 -0.483 0.000 1.383 134 F CB -0.273 38.537 39.000 -0.316 0.000 1.055 134 F HN 0.134 nan 8.300 nan 0.000 0.526 135 V N -2.353 117.624 119.914 0.106 0.000 2.523 135 V HA 0.251 4.371 4.120 -0.000 0.000 0.226 135 V C 2.405 178.583 176.094 0.139 0.000 1.107 135 V CA 1.039 63.403 62.300 0.107 0.000 1.121 135 V CB -1.450 30.443 31.823 0.117 0.000 0.753 135 V HN 0.160 nan 8.190 nan 0.000 0.497 136 G N -0.597 108.317 108.800 0.189 0.000 2.606 136 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.221 136 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.221 136 G C 1.398 176.301 174.900 0.006 0.000 1.152 136 G CA 1.993 47.155 45.100 0.103 0.000 0.765 136 G HN 0.687 nan 8.290 nan 0.000 0.595 137 Y N 0.940 121.284 120.300 0.074 0.000 2.220 137 Y HA 0.114 4.664 4.550 -0.000 0.000 0.291 137 Y C 2.949 178.871 175.900 0.038 0.000 1.129 137 Y CA 0.697 58.842 58.100 0.075 0.000 1.161 137 Y CB -0.726 37.794 38.460 0.101 0.000 0.997 137 Y HN 0.230 nan 8.280 nan 0.000 0.522 138 G N 0.100 108.995 108.800 0.158 0.000 2.662 138 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 138 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 138 G C 1.743 176.696 174.900 0.088 0.000 1.310 138 G CA 1.596 46.744 45.100 0.080 0.000 0.849 138 G HN 0.350 nan 8.290 nan 0.000 0.568 139 V N 0.803 120.792 119.914 0.125 0.000 2.549 139 V HA -0.274 3.846 4.120 -0.000 0.000 0.268 139 V C 2.460 178.528 176.094 -0.045 0.000 1.138 139 V CA 3.519 65.991 62.300 0.286 0.000 1.133 139 V CB -1.660 30.240 31.823 0.128 0.000 0.704 139 V HN 0.670 nan 8.190 nan 0.000 0.474 140 T N -1.924 112.602 114.554 -0.048 0.000 3.021 140 T HA 0.068 4.418 4.350 -0.000 0.000 0.245 140 T C 1.783 176.469 174.700 -0.023 0.000 1.028 140 T CA 0.939 62.987 62.100 -0.086 0.000 1.139 140 T CB -0.213 68.726 68.868 0.119 0.000 0.884 140 T HN 0.590 nan 8.240 nan 0.000 0.457 141 L N 2.708 123.960 121.223 0.049 0.000 2.131 141 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 141 L C 2.452 179.351 176.870 0.048 0.000 1.092 141 L CA 2.158 57.052 54.840 0.090 0.000 0.759 141 L CB -0.828 41.290 42.059 0.097 0.000 0.903 141 L HN 0.520 nan 8.230 nan 0.000 0.435 142 S N -0.448 115.218 115.700 -0.057 0.000 2.343 142 S HA -0.199 4.271 4.470 -0.000 0.000 0.212 142 S C 1.910 176.388 174.600 -0.203 0.000 1.033 142 S CA 1.257 59.376 58.200 -0.135 0.000 1.004 142 S CB -0.827 62.255 63.200 -0.197 0.000 0.977 142 S HN 0.361 nan 8.310 nan 0.000 0.427 143 M N 2.428 121.750 119.600 -0.464 0.000 2.327 143 M HA -0.044 4.436 4.480 -0.000 0.000 0.258 143 M C 2.221 178.385 176.300 -0.226 0.000 1.079 143 M CA 1.037 55.938 55.300 -0.667 0.000 1.056 143 M CB -2.193 29.402 32.600 -1.676 0.000 1.387 143 M HN 0.628 nan 8.290 nan 0.000 0.423 144 A N -1.143 121.674 122.820 -0.006 0.000 1.823 144 A HA -0.148 4.171 4.320 -0.000 0.000 0.214 144 A C 2.112 179.774 177.584 0.130 0.000 1.225 144 A CA 0.986 53.149 52.037 0.210 0.000 0.604 144 A CB -1.220 17.909 19.000 0.215 0.000 0.878 144 A HN 0.369 nan 8.150 nan 0.000 0.450 145 Y N 0.812 121.104 120.300 -0.014 0.000 1.979 145 Y HA -0.339 4.211 4.550 -0.000 0.000 0.262 145 Y C 2.771 178.648 175.900 -0.040 0.000 1.142 145 Y CA 2.709 60.796 58.100 -0.022 0.000 1.096 145 Y CB -0.286 38.155 38.460 -0.033 0.000 0.958 145 Y HN 0.273 nan 8.280 nan 0.000 0.484 146 R N 0.119 120.706 120.500 0.145 0.000 2.178 146 R HA -0.222 4.118 4.340 -0.000 0.000 0.257 146 R C 0.892 177.201 176.300 0.014 0.000 1.163 146 R CA 1.393 57.524 56.100 0.051 0.000 0.981 146 R CB -1.378 28.885 30.300 -0.061 0.000 0.878 146 R HN 0.325 nan 8.270 nan 0.000 0.454 147 L N 0.000 121.227 121.223 0.006 0.000 2.949 147 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 147 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 147 L CB 0.000 42.073 42.059 0.024 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502