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 3hv2_1_A DATA FIRST_RESID 4 DATA SEQUENCE LNVATVTRRP EILLVDSQEV ILQRLQQLLS PLPYTLHFAR DATQALQLLA DATA SEQUENCE SREVDLVISA AHLPQMDGPT LLARIHQQYP STTRILLTGD PDLKLIAKAI DATA SEQUENCE NEGEIYRYLS KPWDDQELLL ALRQALEHQH SERERL 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.873 176.870 0.005 0.000 1.165 4 L CA 0.000 54.843 54.840 0.004 0.000 0.813 4 L CB 0.000 42.062 42.059 0.005 0.000 0.961 5 N N 0.441 119.144 118.700 0.005 0.000 2.416 5 N HA 0.161 4.900 4.740 -0.001 0.000 0.246 5 N C -0.231 175.283 175.510 0.007 0.000 1.260 5 N CA -0.263 52.790 53.050 0.005 0.000 0.897 5 N CB 0.870 39.359 38.487 0.004 0.000 1.110 5 N HN 0.268 nan 8.380 nan 0.000 0.439 6 V N 1.350 121.267 119.914 0.006 0.000 2.644 6 V HA 0.004 4.124 4.120 -0.001 0.000 0.305 6 V C 0.897 176.996 176.094 0.009 0.000 1.053 6 V CA -0.447 61.858 62.300 0.008 0.000 1.186 6 V CB -0.137 31.690 31.823 0.006 0.000 0.895 6 V HN 0.782 nan 8.190 nan 0.000 0.490 7 A N 5.104 127.932 122.820 0.014 0.000 2.584 7 A HA 0.346 4.666 4.320 -0.001 0.000 0.239 7 A C 0.877 178.468 177.584 0.012 0.000 1.043 7 A CA 0.697 52.746 52.037 0.019 0.000 0.756 7 A CB -0.248 18.770 19.000 0.032 0.000 0.963 7 A HN 1.120 nan 8.150 nan 0.000 0.511 8 T N -0.332 114.229 114.554 0.011 0.000 2.893 8 T HA 0.609 4.959 4.350 -0.001 0.000 0.279 8 T C 0.383 175.081 174.700 -0.004 0.000 0.991 8 T CA -0.211 61.891 62.100 0.002 0.000 0.950 8 T CB 0.377 69.248 68.868 0.004 0.000 1.223 8 T HN 1.467 nan 8.240 nan 0.000 0.585 9 V N 0.575 120.482 119.914 -0.011 0.000 2.811 9 V HA 0.502 4.622 4.120 -0.001 0.000 0.302 9 V C 0.999 177.086 176.094 -0.011 0.000 1.063 9 V CA -0.546 61.740 62.300 -0.023 0.000 1.088 9 V CB -0.218 31.593 31.823 -0.021 0.000 0.982 9 V HN 1.227 nan 8.190 nan 0.000 0.485 10 T N 1.841 116.384 114.554 -0.018 0.000 2.814 10 T HA 0.486 4.836 4.350 -0.001 0.000 0.284 10 T C 0.390 175.096 174.700 0.010 0.000 0.998 10 T CA -0.663 61.443 62.100 0.010 0.000 0.935 10 T CB 0.532 69.418 68.868 0.030 0.000 1.167 10 T HN 1.095 nan 8.240 nan 0.000 0.545 11 R N 0.081 120.593 120.500 0.020 0.000 2.756 11 R HA 0.175 4.514 4.340 -0.001 0.000 0.264 11 R C 0.365 176.681 176.300 0.027 0.000 1.026 11 R CA -0.700 55.413 56.100 0.021 0.000 1.121 11 R CB 0.258 30.573 30.300 0.024 0.000 0.999 11 R HN 0.726 nan 8.270 nan 0.000 0.449 12 R N 2.100 122.620 120.500 0.033 0.000 2.640 12 R HA 0.070 4.409 4.340 -0.001 0.000 0.270 12 R C -1.966 174.376 176.300 0.070 0.000 1.024 12 R CA -1.060 55.071 56.100 0.052 0.000 1.085 12 R CB 0.253 30.583 30.300 0.051 0.000 0.963 12 R HN 0.520 nan 8.270 nan 0.000 0.426 13 P HA -0.048 nan 4.420 nan 0.000 0.266 13 P C -1.174 176.155 177.300 0.049 0.000 1.195 13 P CA 0.545 63.686 63.100 0.068 0.000 0.768 13 P CB 0.569 32.320 31.700 0.085 0.000 0.838 14 E N 3.083 123.281 120.200 -0.003 0.000 2.129 14 E HA 0.387 4.737 4.350 -0.001 0.000 0.268 14 E C -0.301 176.258 176.600 -0.068 0.000 0.900 14 E CA -0.358 56.040 56.400 -0.003 0.000 0.755 14 E CB 1.299 31.000 29.700 0.003 0.000 1.117 14 E HN 0.378 nan 8.360 nan 0.000 0.410 15 I N 3.455 123.969 120.570 -0.094 0.000 2.465 15 I HA 0.262 4.431 4.170 -0.001 0.000 0.291 15 I C -0.626 175.391 176.117 -0.168 0.000 1.014 15 I CA -1.095 60.099 61.300 -0.175 0.000 1.093 15 I CB 1.682 39.512 38.000 -0.284 0.000 1.267 15 I HN 0.209 nan 8.210 nan 0.000 0.431 16 L N 7.870 128.993 121.223 -0.167 0.000 2.287 16 L HA 0.573 4.913 4.340 -0.001 0.000 0.287 16 L C -1.169 175.581 176.870 -0.199 0.000 1.022 16 L CA -0.126 54.613 54.840 -0.168 0.000 0.814 16 L CB 1.127 43.111 42.059 -0.126 0.000 1.217 16 L HN 0.442 nan 8.230 nan 0.000 0.420 17 L N 6.052 127.114 121.223 -0.269 0.000 2.296 17 L HA 0.648 4.987 4.340 -0.001 0.000 0.286 17 L C -0.877 175.954 176.870 -0.066 0.000 1.023 17 L CA -0.856 53.864 54.840 -0.199 0.000 0.812 17 L CB 1.833 43.713 42.059 -0.299 0.000 1.223 17 L HN 0.318 nan 8.230 nan 0.000 0.421 18 V N 1.995 121.897 119.914 -0.020 0.000 2.376 18 V HA 0.571 4.691 4.120 -0.001 0.000 0.287 18 V C -0.816 175.310 176.094 0.053 0.000 1.015 18 V CA -0.414 61.901 62.300 0.025 0.000 0.834 18 V CB 1.597 33.425 31.823 0.008 0.000 1.001 18 V HN 0.709 nan 8.190 nan 0.000 0.428 19 D N 2.207 122.659 120.400 0.087 0.000 2.745 19 D HA 0.181 4.820 4.640 -0.001 0.000 0.221 19 D C 0.659 177.019 176.300 0.099 0.000 1.237 19 D CA 0.100 54.158 54.000 0.097 0.000 0.781 19 D CB 2.681 43.550 40.800 0.115 0.000 1.575 19 D HN 0.470 nan 8.370 nan 0.000 0.482 20 S N 1.729 117.482 115.700 0.089 0.000 2.528 20 S HA 0.018 4.488 4.470 -0.001 0.000 0.219 20 S C 0.598 175.241 174.600 0.071 0.000 0.985 20 S CA 0.045 58.291 58.200 0.075 0.000 0.914 20 S CB 0.192 63.432 63.200 0.066 0.000 0.776 20 S HN 0.327 nan 8.310 nan 0.000 0.526 21 Q N 1.946 121.796 119.800 0.083 0.000 2.314 21 Q HA 0.320 4.659 4.340 -0.001 0.000 0.257 21 Q C 0.638 176.683 176.000 0.076 0.000 0.975 21 Q CA -0.130 55.718 55.803 0.075 0.000 0.933 21 Q CB 1.032 29.821 28.738 0.085 0.000 1.195 21 Q HN 0.396 nan 8.270 nan 0.000 0.426 22 E N 1.845 122.075 120.200 0.051 0.000 2.110 22 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 22 E C 1.597 178.224 176.600 0.045 0.000 0.988 22 E CA 0.744 57.165 56.400 0.036 0.000 0.804 22 E CB 0.022 29.730 29.700 0.013 0.000 0.745 22 E HN 0.412 nan 8.360 nan 0.000 0.458 23 V N 1.472 121.414 119.914 0.047 0.000 2.392 23 V HA -0.227 3.893 4.120 -0.001 0.000 0.249 23 V C 2.035 178.186 176.094 0.096 0.000 1.059 23 V CA 1.274 63.602 62.300 0.046 0.000 1.051 23 V CB -0.245 31.591 31.823 0.023 0.000 0.658 23 V HN 0.130 nan 8.190 nan 0.000 0.455 24 I N -0.326 120.327 120.570 0.139 0.000 2.233 24 I HA -0.152 4.017 4.170 -0.001 0.000 0.243 24 I C 2.436 178.711 176.117 0.262 0.000 1.093 24 I CA 1.582 63.034 61.300 0.253 0.000 1.380 24 I CB -1.232 36.916 38.000 0.248 0.000 1.067 24 I HN 0.301 nan 8.210 nan 0.000 0.413 25 L N 0.183 121.522 121.223 0.193 0.000 2.083 25 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 25 L C 2.678 179.634 176.870 0.143 0.000 1.083 25 L CA 1.223 56.192 54.840 0.215 0.000 0.752 25 L CB -0.680 41.462 42.059 0.138 0.000 0.899 25 L HN 0.365 nan 8.230 nan 0.000 0.433 26 Q N 0.916 120.766 119.800 0.082 0.000 2.046 26 Q HA -0.190 4.150 4.340 -0.001 0.000 0.200 26 Q C 2.327 178.401 176.000 0.123 0.000 0.975 26 Q CA 1.562 57.395 55.803 0.049 0.000 0.836 26 Q CB 0.007 28.757 28.738 0.021 0.000 0.896 26 Q HN 0.439 nan 8.270 nan 0.000 0.428 27 R N -0.125 120.484 120.500 0.182 0.000 2.081 27 R HA -0.074 4.266 4.340 -0.001 0.000 0.235 27 R C 2.602 179.119 176.300 0.360 0.000 1.131 27 R CA 1.285 57.537 56.100 0.253 0.000 0.960 27 R CB -0.288 30.166 30.300 0.257 0.000 0.856 27 R HN 0.260 nan 8.270 nan 0.000 0.436 28 L N 0.404 121.848 121.223 0.369 0.000 2.017 28 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 28 L C 2.880 179.906 176.870 0.260 0.000 1.073 28 L CA 1.234 56.228 54.840 0.255 0.000 0.745 28 L CB -0.546 41.618 42.059 0.175 0.000 0.894 28 L HN 0.269 nan 8.230 nan 0.000 0.432 29 Q N 0.283 120.266 119.800 0.305 0.000 2.084 29 Q HA -0.287 4.052 4.340 -0.001 0.000 0.202 29 Q C 2.154 178.253 176.000 0.164 0.000 0.978 29 Q CA 1.964 57.930 55.803 0.272 0.000 0.844 29 Q CB -0.126 28.667 28.738 0.091 0.000 0.898 29 Q HN 0.556 nan 8.270 nan 0.000 0.426 30 Q N -0.236 119.644 119.800 0.134 0.000 2.084 30 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 30 Q C 2.144 178.213 176.000 0.116 0.000 0.978 30 Q CA 1.379 57.244 55.803 0.102 0.000 0.844 30 Q CB -0.044 28.747 28.738 0.089 0.000 0.898 30 Q HN 0.330 nan 8.270 nan 0.000 0.426 31 L N -0.107 121.210 121.223 0.158 0.000 2.131 31 L HA -0.020 4.319 4.340 -0.001 0.000 0.206 31 L C 1.766 178.714 176.870 0.129 0.000 1.087 31 L CA 1.440 56.372 54.840 0.153 0.000 0.767 31 L CB -0.011 42.177 42.059 0.215 0.000 0.917 31 L HN 0.264 nan 8.230 nan 0.000 0.441 32 L N -1.377 119.934 121.223 0.148 0.000 2.408 32 L HA 0.067 4.406 4.340 -0.001 0.000 0.215 32 L C 2.493 179.445 176.870 0.137 0.000 1.081 32 L CA 0.786 55.732 54.840 0.177 0.000 0.840 32 L CB -0.515 41.666 42.059 0.203 0.000 1.002 32 L HN 0.342 nan 8.230 nan 0.000 0.468 33 S N 0.438 116.212 115.700 0.122 0.000 2.400 33 S HA -0.067 4.403 4.470 -0.001 0.000 0.232 33 S C -0.380 174.234 174.600 0.022 0.000 1.025 33 S CA 0.761 59.012 58.200 0.084 0.000 0.993 33 S CB -1.634 61.619 63.200 0.088 0.000 0.808 33 S HN 0.266 nan 8.310 nan 0.000 0.478 34 P HA 0.224 nan 4.420 nan 0.000 0.229 34 P C 0.169 177.415 177.300 -0.091 0.000 1.160 34 P CA 0.433 63.515 63.100 -0.029 0.000 0.777 34 P CB -0.024 31.667 31.700 -0.014 0.000 0.814 35 L N 1.153 122.282 121.223 -0.157 0.000 2.421 35 L HA 0.317 4.657 4.340 -0.001 0.000 0.263 35 L C -1.766 174.823 176.870 -0.467 0.000 1.122 35 L CA -2.302 52.312 54.840 -0.375 0.000 0.804 35 L CB 0.440 42.141 42.059 -0.598 0.000 1.150 35 L HN -0.210 nan 8.230 nan 0.000 0.457 36 P HA 0.141 nan 4.420 nan 0.000 0.237 36 P C -1.548 175.607 177.300 -0.242 0.000 1.788 36 P CA 0.118 63.040 63.100 -0.296 0.000 1.061 36 P CB -0.325 31.263 31.700 -0.188 0.000 1.967 37 Y N -1.112 119.178 120.300 -0.016 0.000 2.545 37 Y HA 0.385 4.935 4.550 -0.000 0.000 0.348 37 Y C 0.866 176.751 175.900 -0.026 0.000 1.002 37 Y CA -1.409 56.677 58.100 -0.024 0.000 1.039 37 Y CB 1.096 39.534 38.460 -0.036 0.000 1.271 37 Y HN -0.149 nan 8.280 nan 0.000 0.467 38 T N 4.408 119.051 114.554 0.148 0.000 2.743 38 T HA 0.577 4.927 4.350 -0.001 0.000 0.293 38 T C -0.269 174.440 174.700 0.014 0.000 0.945 38 T CA -0.475 61.663 62.100 0.063 0.000 1.030 38 T CB -0.129 68.787 68.868 0.081 0.000 0.912 38 T HN 0.303 nan 8.240 nan 0.000 0.483 39 L N 3.988 125.159 121.223 -0.085 0.000 2.325 39 L HA 0.608 4.947 4.340 -0.001 0.000 0.278 39 L C -0.282 176.340 176.870 -0.414 0.000 1.023 39 L CA -0.953 53.757 54.840 -0.215 0.000 0.811 39 L CB 1.240 43.183 42.059 -0.193 0.000 1.249 39 L HN 0.677 nan 8.230 nan 0.000 0.431 40 H N 1.415 120.292 119.070 -0.321 0.000 2.768 40 H HA 0.591 5.147 4.556 -0.001 0.000 0.371 40 H C -1.385 173.683 175.328 -0.434 0.000 1.151 40 H CA -0.294 55.632 56.048 -0.204 0.000 1.165 40 H CB 2.095 31.805 29.762 -0.088 0.000 1.722 40 H HN 0.261 nan 8.280 nan 0.000 0.543 41 F N 0.994 121.003 119.950 0.099 0.000 2.482 41 F HA 0.691 5.218 4.527 -0.001 0.000 0.331 41 F C -0.058 175.773 175.800 0.052 0.000 1.115 41 F CA -0.754 57.277 58.000 0.051 0.000 0.955 41 F CB 1.733 40.751 39.000 0.029 0.000 1.136 41 F HN 0.556 nan 8.300 nan 0.000 0.452 42 A N 3.398 126.318 122.820 0.167 0.000 2.371 42 A HA 0.708 5.027 4.320 -0.001 0.000 0.311 42 A C 0.242 177.890 177.584 0.107 0.000 1.068 42 A CA -0.771 51.332 52.037 0.109 0.000 0.744 42 A CB 1.304 20.334 19.000 0.050 0.000 1.239 42 A HN 0.942 nan 8.150 nan 0.000 0.435 43 R N 0.366 120.920 120.500 0.090 0.000 2.362 43 R HA 0.168 4.508 4.340 -0.001 0.000 0.227 43 R C -0.640 175.697 176.300 0.062 0.000 0.905 43 R CA 0.720 56.867 56.100 0.079 0.000 1.067 43 R CB 0.351 30.692 30.300 0.070 0.000 1.078 43 R HN 0.911 nan 8.270 nan 0.000 0.516 44 D N -2.843 117.590 120.400 0.054 0.000 2.643 44 D HA 0.197 4.836 4.640 -0.001 0.000 0.283 44 D C 0.224 176.548 176.300 0.039 0.000 1.242 44 D CA -0.545 53.483 54.000 0.047 0.000 0.863 44 D CB 0.390 41.216 40.800 0.042 0.000 1.382 44 D HN -0.173 nan 8.370 nan 0.000 0.444 45 A N -0.183 122.659 122.820 0.038 0.000 1.902 45 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 45 A C 1.887 179.488 177.584 0.029 0.000 1.181 45 A CA 2.333 54.390 52.037 0.033 0.000 0.623 45 A CB -1.278 17.745 19.000 0.037 0.000 0.818 45 A HN 0.636 nan 8.150 nan 0.000 0.443 46 T N -0.446 114.126 114.554 0.030 0.000 2.746 46 T HA -0.205 4.145 4.350 -0.001 0.000 0.267 46 T C 2.064 176.776 174.700 0.020 0.000 1.039 46 T CA 1.668 63.784 62.100 0.027 0.000 1.142 46 T CB -0.242 68.642 68.868 0.026 0.000 0.866 46 T HN 0.666 nan 8.240 nan 0.000 0.444 47 Q N 0.500 120.313 119.800 0.022 0.000 2.124 47 Q HA -0.077 4.262 4.340 -0.001 0.000 0.202 47 Q C 2.496 178.495 176.000 -0.001 0.000 0.977 47 Q CA 1.355 57.168 55.803 0.017 0.000 0.850 47 Q CB -0.286 28.472 28.738 0.032 0.000 0.901 47 Q HN 0.548 nan 8.270 nan 0.000 0.429 48 A N 0.735 123.554 122.820 -0.000 0.000 1.883 48 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 48 A C 2.026 179.575 177.584 -0.058 0.000 1.186 48 A CA 1.320 53.340 52.037 -0.029 0.000 0.624 48 A CB -0.740 18.251 19.000 -0.015 0.000 0.822 48 A HN 0.451 nan 8.150 nan 0.000 0.444 49 L N -1.007 120.205 121.223 -0.020 0.000 2.093 49 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 49 L C 2.882 179.734 176.870 -0.029 0.000 1.085 49 L CA 1.475 56.313 54.840 -0.004 0.000 0.755 49 L CB -0.499 41.596 42.059 0.059 0.000 0.904 49 L HN 0.481 nan 8.230 nan 0.000 0.435 50 Q N -0.558 119.230 119.800 -0.021 0.000 2.119 50 Q HA -0.188 4.152 4.340 -0.001 0.000 0.201 50 Q C 2.290 178.248 176.000 -0.071 0.000 0.972 50 Q CA 0.987 56.776 55.803 -0.024 0.000 0.847 50 Q CB -0.123 28.611 28.738 -0.007 0.000 0.903 50 Q HN 0.397 nan 8.270 nan 0.000 0.433 51 L N 0.875 122.040 121.223 -0.097 0.000 2.012 51 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 51 L C 1.986 178.719 176.870 -0.229 0.000 1.073 51 L CA 1.698 56.445 54.840 -0.156 0.000 0.748 51 L CB -0.649 41.321 42.059 -0.148 0.000 0.891 51 L HN 0.332 nan 8.230 nan 0.000 0.431 52 L N -0.039 121.001 121.223 -0.305 0.000 2.131 52 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 52 L C 2.713 179.267 176.870 -0.527 0.000 1.092 52 L CA 1.019 55.522 54.840 -0.562 0.000 0.759 52 L CB -0.639 40.854 42.059 -0.944 0.000 0.903 52 L HN 0.309 nan 8.230 nan 0.000 0.435 53 A N -0.530 122.151 122.820 -0.231 0.000 2.066 53 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 53 A C 2.421 179.993 177.584 -0.020 0.000 1.157 53 A CA 1.577 53.623 52.037 0.013 0.000 0.670 53 A CB -0.362 18.689 19.000 0.085 0.000 0.804 53 A HN 0.494 nan 8.150 nan 0.000 0.453 54 S N -0.865 114.784 115.700 -0.084 0.000 2.503 54 S HA 0.246 4.716 4.470 -0.001 0.000 0.215 54 S C 0.649 175.198 174.600 -0.085 0.000 1.003 54 S CA 0.110 58.268 58.200 -0.070 0.000 0.910 54 S CB -0.034 63.119 63.200 -0.077 0.000 0.790 54 S HN 0.794 nan 8.310 nan 0.000 0.514 55 R N -0.229 120.198 120.500 -0.121 0.000 2.712 55 R HA 0.452 4.792 4.340 -0.001 0.000 0.272 55 R C -1.821 174.412 176.300 -0.113 0.000 1.032 55 R CA -0.965 55.071 56.100 -0.107 0.000 0.874 55 R CB 0.472 30.689 30.300 -0.139 0.000 1.256 55 R HN 0.038 nan 8.270 nan 0.000 0.468 56 E N 0.945 121.103 120.200 -0.070 0.000 2.384 56 E HA 0.244 4.593 4.350 -0.001 0.000 0.266 56 E C -0.715 175.837 176.600 -0.080 0.000 1.012 56 E CA -0.203 56.163 56.400 -0.057 0.000 0.901 56 E CB 1.469 31.155 29.700 -0.024 0.000 0.967 56 E HN 0.243 nan 8.360 nan 0.000 0.435 57 V N 3.715 123.574 119.914 -0.090 0.000 2.577 57 V HA 0.049 4.168 4.120 -0.001 0.000 0.303 57 V C 0.092 176.145 176.094 -0.068 0.000 1.042 57 V CA -0.662 61.581 62.300 -0.096 0.000 0.872 57 V CB 1.838 33.571 31.823 -0.149 0.000 0.998 57 V HN 0.681 nan 8.190 nan 0.000 0.423 58 D N 2.538 122.902 120.400 -0.061 0.000 2.213 58 D HA 0.132 4.771 4.640 -0.001 0.000 0.205 58 D C 0.131 176.392 176.300 -0.065 0.000 0.961 58 D CA 0.970 54.939 54.000 -0.053 0.000 0.853 58 D CB 0.945 41.718 40.800 -0.045 0.000 0.967 58 D HN 0.291 nan 8.370 nan 0.000 0.496 59 L N 0.328 121.498 121.223 -0.089 0.000 2.493 59 L HA 0.414 4.754 4.340 -0.001 0.000 0.265 59 L C -1.719 175.088 176.870 -0.105 0.000 0.954 59 L CA -0.904 53.879 54.840 -0.094 0.000 0.844 59 L CB 2.412 44.390 42.059 -0.135 0.000 1.302 59 L HN -0.271 nan 8.230 nan 0.000 0.405 60 V N 6.520 126.387 119.914 -0.078 0.000 2.495 60 V HA 0.651 4.771 4.120 -0.001 0.000 0.298 60 V C -0.689 175.359 176.094 -0.077 0.000 1.031 60 V CA -0.346 61.905 62.300 -0.082 0.000 0.871 60 V CB 1.725 33.514 31.823 -0.056 0.000 0.988 60 V HN 0.703 nan 8.190 nan 0.000 0.432 61 I N 6.207 126.716 120.570 -0.101 0.000 2.382 61 I HA 0.453 4.622 4.170 -0.001 0.000 0.285 61 I C -0.053 176.021 176.117 -0.073 0.000 1.007 61 I CA -0.055 61.183 61.300 -0.102 0.000 1.142 61 I CB 1.754 39.658 38.000 -0.160 0.000 1.289 61 I HN 0.611 nan 8.210 nan 0.000 0.453 62 S N 4.675 120.350 115.700 -0.041 0.000 2.503 62 S HA 0.794 5.263 4.470 -0.001 0.000 0.301 62 S C 0.002 174.600 174.600 -0.003 0.000 1.087 62 S CA -0.467 57.724 58.200 -0.015 0.000 1.042 62 S CB 1.481 64.680 63.200 -0.002 0.000 1.043 62 S HN 0.664 nan 8.310 nan 0.000 0.489 63 A N 2.769 125.600 122.820 0.019 0.000 2.429 63 A HA 0.604 4.924 4.320 -0.001 0.000 0.242 63 A C 1.412 178.996 177.584 0.001 0.000 1.088 63 A CA 0.370 52.427 52.037 0.033 0.000 0.784 63 A CB -0.462 18.581 19.000 0.072 0.000 1.038 63 A HN 1.384 nan 8.150 nan 0.000 0.501 64 A N -0.182 122.608 122.820 -0.050 0.000 1.970 64 A HA 0.117 4.436 4.320 -0.001 0.000 0.216 64 A C 0.864 178.307 177.584 -0.235 0.000 1.170 64 A CA 0.778 52.707 52.037 -0.180 0.000 0.645 64 A CB -0.339 18.468 19.000 -0.321 0.000 0.816 64 A HN 0.772 nan 8.150 nan 0.000 0.447 65 H N -0.560 118.540 119.070 0.050 0.000 2.504 65 H HA 0.689 5.244 4.556 -0.001 0.000 0.322 65 H C -1.081 174.272 175.328 0.042 0.000 1.055 65 H CA -0.307 55.767 56.048 0.043 0.000 1.231 65 H CB 0.870 30.657 29.762 0.042 0.000 1.417 65 H HN 0.194 nan 8.280 nan 0.000 0.472 66 L N 3.565 124.877 121.223 0.148 0.000 2.465 66 L HA 0.242 4.582 4.340 -0.001 0.000 0.257 66 L C -1.632 175.285 176.870 0.079 0.000 0.988 66 L CA -1.962 52.936 54.840 0.096 0.000 0.827 66 L CB 2.571 44.672 42.059 0.069 0.000 1.397 66 L HN 0.294 nan 8.230 nan 0.000 0.410 67 P HA -0.236 nan 4.420 nan 0.000 0.216 67 P C 0.888 178.214 177.300 0.044 0.000 1.167 67 P CA 1.576 64.704 63.100 0.048 0.000 0.933 67 P CB 0.269 31.994 31.700 0.041 0.000 0.793 68 Q N -1.585 118.239 119.800 0.041 0.000 2.163 68 Q HA 0.120 4.459 4.340 -0.001 0.000 0.198 68 Q C 1.163 177.186 176.000 0.038 0.000 0.954 68 Q CA 0.919 56.743 55.803 0.036 0.000 0.851 68 Q CB -0.130 28.628 28.738 0.033 0.000 0.928 68 Q HN 0.392 nan 8.270 nan 0.000 0.459 69 M N -0.781 118.844 119.600 0.042 0.000 2.520 69 M HA 0.461 4.940 4.480 -0.001 0.000 0.280 69 M C -1.676 174.652 176.300 0.047 0.000 1.232 69 M CA -1.235 54.089 55.300 0.042 0.000 0.892 69 M CB 2.071 34.693 32.600 0.036 0.000 1.728 69 M HN -0.087 nan 8.290 nan 0.000 0.475 70 D N 1.428 121.855 120.400 0.045 0.000 2.377 70 D HA 0.413 5.053 4.640 -0.001 0.000 0.245 70 D C 1.222 177.534 176.300 0.020 0.000 1.196 70 D CA 0.115 54.138 54.000 0.038 0.000 0.962 70 D CB 0.464 41.282 40.800 0.030 0.000 1.127 70 D HN 0.792 nan 8.370 nan 0.000 0.471 71 G N -0.292 108.507 108.800 -0.001 0.000 2.446 71 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.217 71 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.217 71 G C -0.792 174.111 174.900 0.005 0.000 1.168 71 G CA 0.498 45.599 45.100 0.001 0.000 0.771 71 G HN 0.494 nan 8.290 nan 0.000 0.551 72 P HA -0.037 nan 4.420 nan 0.000 0.218 72 P C 1.994 179.305 177.300 0.018 0.000 1.148 72 P CA 1.591 64.693 63.100 0.003 0.000 0.822 72 P CB -0.144 31.550 31.700 -0.010 0.000 0.784 73 T N -0.156 114.410 114.554 0.020 0.000 2.737 73 T HA -0.122 4.227 4.350 -0.001 0.000 0.265 73 T C 1.664 176.388 174.700 0.040 0.000 1.038 73 T CA 0.940 63.057 62.100 0.030 0.000 1.144 73 T CB -0.934 67.951 68.868 0.028 0.000 0.866 73 T HN 0.018 nan 8.240 nan 0.000 0.434 74 L N 1.208 122.454 121.223 0.038 0.000 2.012 74 L HA 0.010 4.350 4.340 -0.001 0.000 0.210 74 L C 2.132 179.038 176.870 0.059 0.000 1.073 74 L CA 1.678 56.546 54.840 0.047 0.000 0.748 74 L CB -0.789 41.293 42.059 0.038 0.000 0.891 74 L HN 0.231 nan 8.230 nan 0.000 0.431 75 L N -0.484 120.770 121.223 0.051 0.000 2.131 75 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 75 L C 2.696 179.623 176.870 0.096 0.000 1.092 75 L CA 1.073 55.952 54.840 0.064 0.000 0.759 75 L CB -0.988 41.097 42.059 0.042 0.000 0.903 75 L HN 0.415 nan 8.230 nan 0.000 0.435 76 A N 0.257 123.126 122.820 0.082 0.000 1.902 76 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 76 A C 2.427 180.082 177.584 0.119 0.000 1.181 76 A CA 1.856 53.959 52.037 0.111 0.000 0.623 76 A CB -0.536 18.509 19.000 0.075 0.000 0.818 76 A HN 0.359 nan 8.150 nan 0.000 0.443 77 R N -0.222 120.329 120.500 0.084 0.000 2.081 77 R HA -0.044 4.295 4.340 -0.001 0.000 0.235 77 R C 1.902 178.255 176.300 0.090 0.000 1.131 77 R CA 1.691 57.831 56.100 0.066 0.000 0.960 77 R CB -0.416 29.922 30.300 0.064 0.000 0.856 77 R HN 0.538 nan 8.270 nan 0.000 0.436 78 I N 0.057 120.713 120.570 0.144 0.000 2.226 78 I HA -0.325 3.845 4.170 -0.001 0.000 0.245 78 I C 2.574 178.800 176.117 0.182 0.000 1.100 78 I CA 1.612 63.041 61.300 0.215 0.000 1.374 78 I CB -0.688 37.414 38.000 0.171 0.000 1.057 78 I HN 0.433 nan 8.210 nan 0.000 0.413 79 H N 1.374 120.482 119.070 0.063 0.000 2.319 79 H HA -0.229 4.327 4.556 -0.001 0.000 0.297 79 H C 2.084 177.419 175.328 0.012 0.000 1.097 79 H CA 1.940 58.012 56.048 0.041 0.000 1.285 79 H CB 0.152 29.934 29.762 0.033 0.000 1.368 79 H HN 0.460 nan 8.280 nan 0.000 0.495 80 Q N -0.305 119.355 119.800 -0.234 0.000 2.212 80 Q HA -0.070 4.270 4.340 -0.001 0.000 0.199 80 Q C 2.348 178.199 176.000 -0.248 0.000 0.950 80 Q CA 0.888 56.497 55.803 -0.323 0.000 0.863 80 Q CB 0.282 28.898 28.738 -0.203 0.000 0.944 80 Q HN 0.656 nan 8.270 nan 0.000 0.465 81 Q N -0.808 118.852 119.800 -0.235 0.000 2.339 81 Q HA -0.009 4.330 4.340 -0.001 0.000 0.205 81 Q C -0.215 175.347 176.000 -0.731 0.000 0.925 81 Q CA 0.624 56.141 55.803 -0.477 0.000 0.898 81 Q CB 0.649 29.059 28.738 -0.546 0.000 1.013 81 Q HN 0.320 nan 8.270 nan 0.000 0.504 82 Y N -0.015 120.260 120.300 -0.041 0.000 2.511 82 Y HA 0.240 4.790 4.550 -0.000 0.000 0.356 82 Y C -1.862 174.024 175.900 -0.023 0.000 1.002 82 Y CA -2.273 55.808 58.100 -0.031 0.000 1.127 82 Y CB 0.919 39.365 38.460 -0.022 0.000 1.137 82 Y HN 0.065 nan 8.280 nan 0.000 0.652 83 P HA -0.096 nan 4.420 nan 0.000 0.225 83 P C 1.121 178.447 177.300 0.044 0.000 1.148 83 P CA 1.146 64.263 63.100 0.029 0.000 0.779 83 P CB 0.480 32.157 31.700 -0.039 0.000 0.780 84 S N -1.210 114.515 115.700 0.042 0.000 2.607 84 S HA 0.018 4.487 4.470 -0.001 0.000 0.224 84 S C 0.817 175.422 174.600 0.009 0.000 0.969 84 S CA 0.643 58.849 58.200 0.010 0.000 0.927 84 S CB -0.578 62.628 63.200 0.009 0.000 0.772 84 S HN 0.229 nan 8.310 nan 0.000 0.533 85 T N 2.827 117.407 114.554 0.044 0.000 2.749 85 T HA 0.287 4.637 4.350 -0.001 0.000 0.287 85 T C 0.135 174.852 174.700 0.029 0.000 0.970 85 T CA -0.267 61.845 62.100 0.021 0.000 0.980 85 T CB 1.379 70.262 68.868 0.024 0.000 0.924 85 T HN 0.003 nan 8.240 nan 0.000 0.456 86 T N 4.514 119.068 114.554 0.000 0.000 2.913 86 T HA 0.350 4.699 4.350 -0.001 0.000 0.297 86 T C 0.449 175.163 174.700 0.023 0.000 1.029 86 T CA -0.420 61.689 62.100 0.015 0.000 1.104 86 T CB 0.422 69.277 68.868 -0.022 0.000 0.964 86 T HN 0.396 nan 8.240 nan 0.000 0.532 87 R N 1.814 122.347 120.500 0.057 0.000 2.534 87 R HA 0.672 5.011 4.340 -0.001 0.000 0.301 87 R C -0.828 175.507 176.300 0.057 0.000 0.961 87 R CA -0.604 55.525 56.100 0.048 0.000 0.871 87 R CB 1.648 31.982 30.300 0.057 0.000 1.170 87 R HN 0.517 nan 8.270 nan 0.000 0.446 88 I N 3.268 123.849 120.570 0.018 0.000 2.582 88 I HA 0.292 4.462 4.170 -0.001 0.000 0.292 88 I C -1.125 174.989 176.117 -0.006 0.000 1.066 88 I CA -1.188 60.116 61.300 0.005 0.000 1.053 88 I CB 2.292 40.269 38.000 -0.038 0.000 1.241 88 I HN 0.318 nan 8.210 nan 0.000 0.421 89 L N 6.836 128.072 121.223 0.022 0.000 2.295 89 L HA 0.556 4.896 4.340 -0.001 0.000 0.285 89 L C -1.200 175.669 176.870 -0.002 0.000 1.035 89 L CA -0.354 54.509 54.840 0.039 0.000 0.806 89 L CB 1.433 43.558 42.059 0.111 0.000 1.214 89 L HN 0.499 nan 8.230 nan 0.000 0.426 90 L N 5.290 126.498 121.223 -0.024 0.000 2.345 90 L HA 0.740 5.080 4.340 -0.001 0.000 0.274 90 L C -0.711 176.177 176.870 0.029 0.000 0.999 90 L CA 0.405 55.209 54.840 -0.060 0.000 0.849 90 L CB 1.431 43.428 42.059 -0.103 0.000 1.220 90 L HN 0.747 nan 8.230 nan 0.000 0.422 91 T N 1.962 116.552 114.554 0.060 0.000 2.932 91 T HA 0.553 4.902 4.350 -0.001 0.000 0.318 91 T C 0.493 175.287 174.700 0.156 0.000 1.265 91 T CA 0.036 62.209 62.100 0.122 0.000 1.036 91 T CB 1.444 70.377 68.868 0.107 0.000 1.209 91 T HN 0.618 nan 8.240 nan 0.000 0.484 92 G N 1.398 110.287 108.800 0.149 0.000 3.126 92 G HA2 0.171 4.131 3.960 -0.001 0.000 0.224 92 G HA3 0.171 4.131 3.960 -0.001 0.000 0.224 92 G C 0.239 175.223 174.900 0.140 0.000 1.142 92 G CA -0.137 45.046 45.100 0.140 0.000 0.759 92 G HN 0.681 nan 8.290 nan 0.000 0.550 93 D N 1.547 122.037 120.400 0.150 0.000 2.371 93 D HA 0.148 4.788 4.640 -0.001 0.000 0.256 93 D C -1.277 175.085 176.300 0.102 0.000 1.193 93 D CA -1.581 52.504 54.000 0.141 0.000 0.881 93 D CB 2.144 43.051 40.800 0.177 0.000 1.143 93 D HN 0.091 nan 8.370 nan 0.000 0.473 94 P HA 0.031 nan 4.420 nan 0.000 0.253 94 P C 0.017 177.325 177.300 0.013 0.000 1.260 94 P CA -0.213 62.914 63.100 0.046 0.000 0.800 94 P CB 0.217 31.943 31.700 0.044 0.000 1.162 95 D N 0.804 121.220 120.400 0.025 0.000 2.389 95 D HA -0.003 4.636 4.640 -0.001 0.000 0.263 95 D C 1.181 177.467 176.300 -0.023 0.000 1.255 95 D CA 0.137 54.144 54.000 0.011 0.000 0.914 95 D CB 0.307 41.129 40.800 0.037 0.000 1.116 95 D HN 0.006 nan 8.370 nan 0.000 0.502 96 L N 3.870 125.073 121.223 -0.034 0.000 2.478 96 L HA -0.055 4.285 4.340 -0.001 0.000 0.223 96 L C 2.363 179.204 176.870 -0.048 0.000 1.140 96 L CA 0.451 55.255 54.840 -0.060 0.000 0.842 96 L CB -0.063 41.959 42.059 -0.062 0.000 0.953 96 L HN 0.347 nan 8.230 nan 0.000 0.452 97 K N -0.248 120.136 120.400 -0.027 0.000 2.057 97 K HA -0.172 4.148 4.320 -0.001 0.000 0.207 97 K C 2.008 178.593 176.600 -0.024 0.000 1.049 97 K CA 1.063 57.338 56.287 -0.020 0.000 0.931 97 K CB -0.188 32.309 32.500 -0.005 0.000 0.714 97 K HN 0.148 nan 8.250 nan 0.000 0.440 98 L N 1.404 122.611 121.223 -0.026 0.000 2.072 98 L HA -0.065 4.275 4.340 -0.001 0.000 0.205 98 L C 2.096 178.935 176.870 -0.052 0.000 1.079 98 L CA 1.355 56.172 54.840 -0.037 0.000 0.752 98 L CB -0.350 41.677 42.059 -0.053 0.000 0.906 98 L HN 0.073 nan 8.230 nan 0.000 0.436 99 I N -0.933 119.593 120.570 -0.074 0.000 2.315 99 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 99 I C 2.517 178.581 176.117 -0.089 0.000 1.117 99 I CA 1.009 62.244 61.300 -0.108 0.000 1.404 99 I CB -0.571 37.300 38.000 -0.215 0.000 1.071 99 I HN 0.240 nan 8.210 nan 0.000 0.419 100 A N 1.014 123.791 122.820 -0.072 0.000 1.940 100 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 100 A C 2.315 179.876 177.584 -0.039 0.000 1.176 100 A CA 1.660 53.665 52.037 -0.055 0.000 0.631 100 A CB -0.437 18.538 19.000 -0.043 0.000 0.814 100 A HN 0.344 nan 8.150 nan 0.000 0.446 101 K N -0.322 120.060 120.400 -0.031 0.000 2.097 101 K HA -0.034 4.286 4.320 -0.001 0.000 0.206 101 K C 2.262 178.850 176.600 -0.019 0.000 1.049 101 K CA 1.043 57.319 56.287 -0.019 0.000 0.933 101 K CB -0.314 32.179 32.500 -0.011 0.000 0.717 101 K HN 0.443 nan 8.250 nan 0.000 0.442 102 A N 1.375 124.179 122.820 -0.025 0.000 1.933 102 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 102 A C 2.085 179.652 177.584 -0.027 0.000 1.175 102 A CA 1.228 53.255 52.037 -0.018 0.000 0.628 102 A CB -0.489 18.506 19.000 -0.009 0.000 0.814 102 A HN 0.161 nan 8.150 nan 0.000 0.444 103 I N -0.270 120.275 120.570 -0.041 0.000 2.193 103 I HA -0.176 3.993 4.170 -0.001 0.000 0.240 103 I C 1.853 177.941 176.117 -0.047 0.000 1.084 103 I CA 1.137 62.408 61.300 -0.048 0.000 1.365 103 I CB -0.337 37.629 38.000 -0.056 0.000 1.064 103 I HN 0.241 nan 8.210 nan 0.000 0.410 104 N N 0.282 118.961 118.700 -0.036 0.000 2.376 104 N HA -0.061 4.679 4.740 -0.001 0.000 0.177 104 N C 1.459 176.959 175.510 -0.017 0.000 1.024 104 N CA 0.935 53.969 53.050 -0.026 0.000 0.893 104 N CB 0.139 38.615 38.487 -0.018 0.000 0.980 104 N HN 0.476 nan 8.380 nan 0.000 0.439 105 E N -0.836 119.357 120.200 -0.011 0.000 2.354 105 E HA 0.195 4.544 4.350 -0.001 0.000 0.203 105 E C 1.758 178.365 176.600 0.012 0.000 0.841 105 E CA 0.221 56.630 56.400 0.015 0.000 1.046 105 E CB 0.001 29.715 29.700 0.023 0.000 1.040 105 E HN 0.198 nan 8.360 nan 0.000 0.504 106 G N 1.032 109.827 108.800 -0.008 0.000 2.484 106 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.218 106 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.218 106 G C 0.151 175.000 174.900 -0.086 0.000 1.130 106 G CA 0.236 45.330 45.100 -0.009 0.000 0.784 106 G HN 0.186 nan 8.290 nan 0.000 0.543 107 E N 0.136 120.258 120.200 -0.130 0.000 2.228 107 E HA -0.221 4.128 4.350 -0.001 0.000 0.213 107 E C 0.459 177.007 176.600 -0.087 0.000 1.282 107 E CA 0.213 56.507 56.400 -0.177 0.000 0.707 107 E CB -1.709 27.741 29.700 -0.416 0.000 1.150 107 E HN 0.797 nan 8.360 nan 0.000 0.362 108 I N -2.655 117.898 120.570 -0.030 0.000 2.813 108 I HA -0.012 4.158 4.170 -0.001 0.000 0.287 108 I C 1.354 177.506 176.117 0.058 0.000 1.196 108 I CA -0.313 61.002 61.300 0.025 0.000 1.421 108 I CB 0.386 38.406 38.000 0.033 0.000 1.365 108 I HN 0.009 nan 8.210 nan 0.000 0.591 109 Y N 4.740 124.999 120.300 -0.068 0.000 2.314 109 Y HA 0.242 4.791 4.550 -0.001 0.000 0.294 109 Y C 0.910 176.758 175.900 -0.087 0.000 1.119 109 Y CA 0.985 59.014 58.100 -0.118 0.000 1.179 109 Y CB 0.317 38.681 38.460 -0.161 0.000 1.025 109 Y HN 0.517 nan 8.280 nan 0.000 0.541 110 R N -0.829 119.648 120.500 -0.038 0.000 2.808 110 R HA 0.238 4.577 4.340 -0.001 0.000 0.272 110 R C -2.065 174.251 176.300 0.026 0.000 0.995 110 R CA -0.929 55.120 56.100 -0.085 0.000 0.917 110 R CB 1.242 31.484 30.300 -0.097 0.000 1.217 110 R HN 0.117 nan 8.270 nan 0.000 0.471 111 Y N 1.539 121.790 120.300 -0.082 0.000 2.376 111 Y HA 0.630 5.180 4.550 -0.001 0.000 0.340 111 Y C -1.483 174.395 175.900 -0.037 0.000 0.965 111 Y CA -0.741 57.328 58.100 -0.052 0.000 1.078 111 Y CB 1.283 39.715 38.460 -0.046 0.000 1.193 111 Y HN 0.490 nan 8.280 nan 0.000 0.452 112 L N 4.878 125.604 121.223 -0.829 0.000 2.370 112 L HA 0.554 4.893 4.340 -0.001 0.000 0.266 112 L C -0.193 176.211 176.870 -0.776 0.000 1.002 112 L CA -0.987 53.432 54.840 -0.702 0.000 0.818 112 L CB 2.286 44.142 42.059 -0.339 0.000 1.325 112 L HN 0.680 nan 8.230 nan 0.000 0.418 113 S N 1.032 116.465 115.700 -0.446 0.000 2.672 113 S HA 0.518 4.988 4.470 -0.001 0.000 0.276 113 S C -0.645 174.027 174.600 0.120 0.000 1.207 113 S CA -0.628 57.494 58.200 -0.130 0.000 1.002 113 S CB 0.922 64.124 63.200 0.004 0.000 0.998 113 S HN 0.492 nan 8.310 nan 0.000 0.542 114 K N 2.904 123.393 120.400 0.147 0.000 2.307 114 K HA 0.457 4.777 4.320 -0.001 0.000 0.263 114 K C -2.421 174.210 176.600 0.052 0.000 0.973 114 K CA -1.836 54.553 56.287 0.171 0.000 0.846 114 K CB 1.441 34.047 32.500 0.177 0.000 1.100 114 K HN 0.506 nan 8.250 nan 0.000 0.438 115 P HA 0.152 nan 4.420 nan 0.000 0.274 115 P C -1.162 176.105 177.300 -0.054 0.000 1.246 115 P CA -0.441 62.539 63.100 -0.199 0.000 0.795 115 P CB 0.430 31.970 31.700 -0.267 0.000 1.006 116 W N -0.053 121.229 121.300 -0.029 0.000 2.655 116 W HA 0.587 5.246 4.660 -0.001 0.000 0.358 116 W C -0.916 175.588 176.519 -0.025 0.000 1.100 116 W CA -1.172 56.147 57.345 -0.043 0.000 1.195 116 W CB -0.016 29.410 29.460 -0.056 0.000 1.403 116 W HN 0.256 nan 8.180 nan 0.000 0.589 117 D N 1.106 121.652 120.400 0.243 0.000 2.277 117 D HA 0.097 4.737 4.640 -0.001 0.000 0.249 117 D C 0.846 177.342 176.300 0.328 0.000 1.134 117 D CA -0.026 54.078 54.000 0.174 0.000 0.863 117 D CB 1.109 41.968 40.800 0.100 0.000 1.143 117 D HN 0.361 nan 8.370 nan 0.000 0.458 118 D N 2.135 122.712 120.400 0.295 0.000 2.116 118 D HA -0.177 4.463 4.640 -0.001 0.000 0.193 118 D C 1.597 177.997 176.300 0.167 0.000 0.998 118 D CA 1.191 55.376 54.000 0.307 0.000 0.836 118 D CB 0.169 41.094 40.800 0.209 0.000 0.951 118 D HN 0.535 nan 8.370 nan 0.000 0.449 119 Q N 0.412 120.280 119.800 0.113 0.000 2.172 119 Q HA -0.075 4.264 4.340 -0.001 0.000 0.200 119 Q C 2.062 178.096 176.000 0.056 0.000 0.964 119 Q CA 0.690 56.536 55.803 0.072 0.000 0.855 119 Q CB -0.148 28.622 28.738 0.053 0.000 0.918 119 Q HN 0.546 nan 8.270 nan 0.000 0.444 120 E N 0.533 120.771 120.200 0.064 0.000 2.077 120 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 120 E C 2.003 178.605 176.600 0.004 0.000 0.989 120 E CA 0.797 57.219 56.400 0.036 0.000 0.800 120 E CB -0.112 29.614 29.700 0.044 0.000 0.746 120 E HN 0.113 nan 8.360 nan 0.000 0.452 121 L N 1.106 122.329 121.223 0.001 0.000 2.056 121 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 121 L C 2.028 178.851 176.870 -0.078 0.000 1.078 121 L CA 1.537 56.307 54.840 -0.118 0.000 0.749 121 L CB -0.400 41.463 42.059 -0.327 0.000 0.901 121 L HN 0.094 nan 8.230 nan 0.000 0.433 122 L N -1.103 120.114 121.223 -0.011 0.000 2.083 122 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 122 L C 2.514 179.400 176.870 0.027 0.000 1.083 122 L CA 1.073 55.928 54.840 0.025 0.000 0.752 122 L CB -0.737 41.359 42.059 0.061 0.000 0.899 122 L HN 0.378 nan 8.230 nan 0.000 0.433 123 L N 0.327 121.562 121.223 0.020 0.000 2.046 123 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 123 L C 2.647 179.525 176.870 0.013 0.000 1.077 123 L CA 1.972 56.825 54.840 0.021 0.000 0.747 123 L CB -0.686 41.384 42.059 0.017 0.000 0.896 123 L HN 0.127 nan 8.230 nan 0.000 0.432 124 A N -0.722 122.090 122.820 -0.013 0.000 1.940 124 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 124 A C 2.140 179.725 177.584 0.002 0.000 1.176 124 A CA 1.968 53.994 52.037 -0.019 0.000 0.631 124 A CB -0.832 18.129 19.000 -0.065 0.000 0.814 124 A HN 0.446 nan 8.150 nan 0.000 0.446 125 L N -0.411 120.793 121.223 -0.033 0.000 2.056 125 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 125 L C 2.645 179.509 176.870 -0.010 0.000 1.078 125 L CA 1.747 56.552 54.840 -0.059 0.000 0.749 125 L CB -0.673 41.315 42.059 -0.119 0.000 0.901 125 L HN 0.330 nan 8.230 nan 0.000 0.433 126 R N -0.877 119.646 120.500 0.037 0.000 2.083 126 R HA -0.198 4.141 4.340 -0.001 0.000 0.237 126 R C 2.229 178.574 176.300 0.075 0.000 1.137 126 R CA 1.577 57.714 56.100 0.063 0.000 0.951 126 R CB -0.424 29.916 30.300 0.067 0.000 0.851 126 R HN 0.516 nan 8.270 nan 0.000 0.434 127 Q N -0.085 119.773 119.800 0.096 0.000 2.124 127 Q HA -0.101 4.239 4.340 -0.001 0.000 0.202 127 Q C 2.186 178.335 176.000 0.249 0.000 0.977 127 Q CA 1.513 57.417 55.803 0.169 0.000 0.850 127 Q CB -0.109 28.726 28.738 0.161 0.000 0.901 127 Q HN 0.366 nan 8.270 nan 0.000 0.429 128 A N 0.799 123.745 122.820 0.211 0.000 1.898 128 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 128 A C 2.049 179.639 177.584 0.010 0.000 1.181 128 A CA 0.980 53.086 52.037 0.115 0.000 0.620 128 A CB -0.571 18.498 19.000 0.115 0.000 0.819 128 A HN 0.270 nan 8.150 nan 0.000 0.442 129 L N -0.941 120.288 121.223 0.010 0.000 2.093 129 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 129 L C 2.604 179.497 176.870 0.037 0.000 1.085 129 L CA 1.710 56.548 54.840 -0.003 0.000 0.755 129 L CB -0.447 41.601 42.059 -0.018 0.000 0.904 129 L HN 0.580 nan 8.230 nan 0.000 0.435 130 E N -0.334 119.905 120.200 0.064 0.000 2.072 130 E HA -0.292 4.058 4.350 -0.001 0.000 0.191 130 E C 2.136 178.793 176.600 0.095 0.000 0.985 130 E CA 1.214 57.667 56.400 0.088 0.000 0.801 130 E CB 0.021 29.776 29.700 0.092 0.000 0.750 130 E HN 0.478 nan 8.360 nan 0.000 0.452 131 H N 0.437 119.470 119.070 -0.062 0.000 2.319 131 H HA -0.134 4.421 4.556 -0.001 0.000 0.299 131 H C 2.162 177.392 175.328 -0.164 0.000 1.092 131 H CA 2.201 58.141 56.048 -0.181 0.000 1.302 131 H CB -0.060 29.354 29.762 -0.580 0.000 1.373 131 H HN 0.098 nan 8.280 nan 0.000 0.497 132 Q N -0.134 119.559 119.800 -0.178 0.000 2.096 132 Q HA -0.231 4.109 4.340 -0.001 0.000 0.204 132 Q C 2.278 178.207 176.000 -0.119 0.000 0.982 132 Q CA 1.951 57.644 55.803 -0.184 0.000 0.850 132 Q CB -0.576 28.117 28.738 -0.076 0.000 0.901 132 Q HN 0.754 nan 8.270 nan 0.000 0.422 133 H N -0.024 118.976 119.070 -0.117 0.000 2.357 133 H HA -0.078 4.477 4.556 -0.001 0.000 0.301 133 H C 2.134 177.406 175.328 -0.093 0.000 1.082 133 H CA 1.926 57.926 56.048 -0.081 0.000 1.342 133 H CB 0.245 29.981 29.762 -0.043 0.000 1.389 133 H HN 0.378 nan 8.280 nan 0.000 0.511 134 S N 0.307 115.926 115.700 -0.135 0.000 2.383 134 S HA -0.092 4.377 4.470 -0.001 0.000 0.227 134 S C 1.830 176.295 174.600 -0.225 0.000 1.026 134 S CA 0.907 59.003 58.200 -0.172 0.000 0.981 134 S CB -0.081 63.082 63.200 -0.062 0.000 0.818 134 S HN 0.400 nan 8.310 nan 0.000 0.472 135 E N 1.725 121.752 120.200 -0.288 0.000 2.150 135 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 135 E C 2.392 178.873 176.600 -0.198 0.000 0.985 135 E CA 0.953 57.191 56.400 -0.270 0.000 0.814 135 E CB -0.350 29.117 29.700 -0.388 0.000 0.752 135 E HN 0.765 nan 8.360 nan 0.000 0.466 136 R N 1.396 121.771 120.500 -0.208 0.000 2.153 136 R HA -0.035 4.304 4.340 -0.001 0.000 0.218 136 R C 1.646 177.837 176.300 -0.182 0.000 1.072 136 R CA 1.017 57.017 56.100 -0.165 0.000 0.990 136 R CB -0.175 30.042 30.300 -0.139 0.000 0.889 136 R HN 0.075 nan 8.270 nan 0.000 0.452 137 E N 0.407 120.453 120.200 -0.257 0.000 2.333 137 E HA -0.123 4.227 4.350 -0.001 0.000 0.198 137 E C 1.782 178.303 176.600 -0.132 0.000 1.007 137 E CA 0.688 56.958 56.400 -0.217 0.000 0.845 137 E CB 0.221 29.763 29.700 -0.264 0.000 0.766 137 E HN 0.386 nan 8.360 nan 0.000 0.507 138 R N -0.385 120.042 120.500 -0.121 0.000 2.062 138 R HA 0.106 4.446 4.340 -0.001 0.000 0.218 138 R C 1.121 177.381 176.300 -0.067 0.000 1.161 138 R CA 0.385 56.434 56.100 -0.084 0.000 0.994 138 R CB 0.009 30.260 30.300 -0.082 0.000 0.888 138 R HN 0.040 nan 8.270 nan 0.000 0.442 139 L N 0.000 121.181 121.223 -0.070 0.000 2.949 139 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 139 L CA 0.000 54.807 54.840 -0.054 0.000 0.813 139 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502