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 3ch4_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMAPLGGAP RLVLLFSGKR KSGKDFVTEA LQSRLGADVC AVLRLSGPLK DATA SEQUENCE EQYAQEHGLN FQXXXXXXXY KEAFRKDMIR WGEEKRQADP GFFCRKIVEG DATA SEQUENCE ISQPIWLVSD TRRVSDIQWF REAYGAVTQT VRVVALEQSR QQRGWVFTPG DATA SEQUENCE VDDAESECGL DNFGDFDWVI ENHGVEQRLE EQLENLIEFI RSRLK 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 -1 G C 0.000 174.881 174.900 -0.031 0.000 0.946 -1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 0 S N 1.542 117.233 115.700 -0.016 0.000 2.473 0 S HA 0.427 4.912 4.470 0.025 0.000 0.312 0 S C 1.721 176.319 174.600 -0.004 0.000 1.087 0 S CA -0.216 57.969 58.200 -0.025 0.000 1.077 0 S CB -0.029 63.166 63.200 -0.008 0.000 1.065 0 S HN 0.345 nan 8.310 nan 0.000 0.510 1 M N 3.798 123.368 119.600 -0.049 0.000 2.108 1 M HA -0.042 4.453 4.480 0.025 0.000 0.261 1 M C 1.087 177.502 176.300 0.192 0.000 1.066 1 M CA 1.312 56.617 55.300 0.010 0.000 1.107 1 M CB -0.231 32.192 32.600 -0.295 0.000 1.356 1 M HN 0.700 nan 8.290 nan 0.000 0.406 2 A N 0.181 123.060 122.820 0.098 0.000 3.082 2 A HA 0.387 4.721 4.320 0.025 0.000 0.328 2 A C -1.787 175.878 177.584 0.135 0.000 1.089 2 A CA -1.062 51.105 52.037 0.217 0.000 0.802 2 A CB -0.051 19.176 19.000 0.377 0.000 1.138 2 A HN 0.144 nan 8.150 nan 0.000 0.474 3 P HA -0.146 nan 4.420 nan 0.000 0.218 3 P C 0.963 178.315 177.300 0.087 0.000 1.148 3 P CA 1.042 64.183 63.100 0.069 0.000 0.822 3 P CB 0.239 31.966 31.700 0.045 0.000 0.784 4 L N -1.311 119.972 121.223 0.099 0.000 2.592 4 L HA 0.265 4.620 4.340 0.025 0.000 0.227 4 L C 1.435 178.396 176.870 0.152 0.000 1.127 4 L CA -0.321 54.577 54.840 0.097 0.000 0.884 4 L CB -0.494 41.599 42.059 0.057 0.000 1.065 4 L HN -0.070 nan 8.230 nan 0.000 0.457 5 G N -0.218 108.726 108.800 0.240 0.000 2.444 5 G HA2 0.443 4.418 3.960 0.025 0.000 0.268 5 G HA3 0.443 4.418 3.960 0.025 0.000 0.268 5 G C 0.365 175.522 174.900 0.429 0.000 1.203 5 G CA 0.085 45.428 45.100 0.405 0.000 0.835 5 G HN 0.157 nan 8.290 nan 0.000 0.543 6 G N -0.347 108.784 108.800 0.552 0.000 2.504 6 G HA2 0.574 4.548 3.960 0.025 0.000 0.257 6 G HA3 0.574 4.548 3.960 0.025 0.000 0.257 6 G C -0.042 175.085 174.900 0.379 0.000 1.451 6 G CA 0.185 45.539 45.100 0.423 0.000 1.059 6 G HN 1.423 nan 8.290 nan 0.000 0.550 7 A N 1.024 123.954 122.820 0.184 0.000 2.815 7 A HA 0.635 4.970 4.320 0.025 0.000 0.318 7 A C -2.107 175.389 177.584 -0.147 0.000 1.186 7 A CA -0.976 51.087 52.037 0.043 0.000 0.754 7 A CB 0.780 19.822 19.000 0.070 0.000 1.151 7 A HN 0.517 nan 8.150 nan 0.000 0.452 8 P HA 0.200 nan 4.420 nan 0.000 0.271 8 P C 0.222 177.310 177.300 -0.353 0.000 1.233 8 P CA -0.206 62.504 63.100 -0.651 0.000 0.789 8 P CB 1.029 31.764 31.700 -1.609 0.000 0.951 9 R N -0.321 120.028 120.500 -0.251 0.000 2.223 9 R HA 0.247 4.602 4.340 0.025 0.000 0.198 9 R C 0.143 176.353 176.300 -0.150 0.000 0.984 9 R CA 0.197 56.206 56.100 -0.151 0.000 1.018 9 R CB -0.056 30.182 30.300 -0.103 0.000 0.945 9 R HN 0.313 nan 8.270 nan 0.000 0.479 10 L N -0.327 120.778 121.223 -0.196 0.000 2.565 10 L HA 0.341 4.696 4.340 0.025 0.000 0.261 10 L C -1.786 174.998 176.870 -0.143 0.000 0.932 10 L CA -0.679 54.088 54.840 -0.122 0.000 0.878 10 L CB 2.465 44.487 42.059 -0.062 0.000 1.333 10 L HN -0.325 nan 8.230 nan 0.000 0.409 11 V N 6.043 125.908 119.914 -0.082 0.000 2.376 11 V HA 0.473 4.608 4.120 0.025 0.000 0.287 11 V C -0.293 175.820 176.094 0.030 0.000 1.015 11 V CA -0.431 61.848 62.300 -0.036 0.000 0.834 11 V CB 1.544 33.309 31.823 -0.096 0.000 1.001 11 V HN 0.613 nan 8.190 nan 0.000 0.428 12 L N 6.116 127.389 121.223 0.083 0.000 2.264 12 L HA 0.522 4.876 4.340 0.025 0.000 0.289 12 L C -0.481 176.393 176.870 0.007 0.000 1.044 12 L CA -0.364 54.512 54.840 0.061 0.000 0.807 12 L CB 1.232 43.401 42.059 0.182 0.000 1.192 12 L HN 0.457 nan 8.230 nan 0.000 0.425 13 L N 4.506 125.668 121.223 -0.101 0.000 2.272 13 L HA 0.399 4.753 4.340 0.025 0.000 0.284 13 L C -0.441 176.367 176.870 -0.105 0.000 1.045 13 L CA -0.197 54.590 54.840 -0.089 0.000 0.842 13 L CB 0.262 42.272 42.059 -0.081 0.000 1.224 13 L HN 0.387 nan 8.230 nan 0.000 0.430 14 F N 1.537 121.492 119.950 0.009 0.000 2.377 14 F HA 0.546 5.086 4.527 0.023 0.000 0.328 14 F C 0.787 176.591 175.800 0.007 0.000 1.094 14 F CA 0.046 58.053 58.000 0.012 0.000 1.093 14 F CB 1.959 40.961 39.000 0.004 0.000 1.214 14 F HN 0.490 nan 8.300 nan 0.000 0.518 15 S N 0.796 116.600 115.700 0.174 0.000 2.588 15 S HA 0.929 5.414 4.470 0.025 0.000 0.269 15 S C -0.813 173.816 174.600 0.048 0.000 1.157 15 S CA -0.482 57.778 58.200 0.099 0.000 0.824 15 S CB 1.763 65.019 63.200 0.094 0.000 1.126 15 S HN 1.337 nan 8.310 nan 0.000 0.464 16 G N 0.859 109.677 108.800 0.031 0.000 2.402 16 G HA2 0.387 4.361 3.960 0.025 0.000 0.301 16 G HA3 0.387 4.361 3.960 0.025 0.000 0.301 16 G C -1.721 173.174 174.900 -0.009 0.000 1.615 16 G CA -1.056 44.040 45.100 -0.007 0.000 0.889 16 G HN 0.731 nan 8.290 nan 0.000 0.647 17 K N 0.764 121.142 120.400 -0.037 0.000 2.276 17 K HA 0.252 4.587 4.320 0.025 0.000 0.259 17 K C 1.313 177.876 176.600 -0.062 0.000 1.001 17 K CA -0.378 55.880 56.287 -0.049 0.000 0.927 17 K CB 0.711 33.152 32.500 -0.099 0.000 0.969 17 K HN 0.752 nan 8.250 nan 0.000 0.490 18 R N 1.394 121.874 120.500 -0.033 0.000 2.756 18 R HA -0.040 4.314 4.340 0.025 0.000 0.264 18 R C -0.527 175.742 176.300 -0.051 0.000 1.026 18 R CA 0.088 56.184 56.100 -0.006 0.000 1.121 18 R CB 0.076 30.413 30.300 0.062 0.000 0.999 18 R HN 0.621 nan 8.270 nan 0.000 0.449 19 K N 0.108 120.503 120.400 -0.008 0.000 3.069 19 K HA -0.170 4.164 4.320 0.025 0.000 0.267 19 K C -0.183 176.370 176.600 -0.078 0.000 1.082 19 K CA 1.014 57.294 56.287 -0.012 0.000 0.782 19 K CB -1.261 31.276 32.500 0.060 0.000 1.230 19 K HN 0.738 nan 8.250 nan 0.000 0.488 20 S N -1.013 114.639 115.700 -0.081 0.000 2.559 20 S HA 0.259 4.744 4.470 0.025 0.000 0.226 20 S C 1.165 175.724 174.600 -0.067 0.000 1.000 20 S CA 0.253 58.392 58.200 -0.101 0.000 0.948 20 S CB 1.409 64.540 63.200 -0.116 0.000 0.870 20 S HN 0.738 nan 8.310 nan 0.000 0.497 21 G N 2.314 111.093 108.800 -0.034 0.000 2.144 21 G HA2 -0.270 3.704 3.960 0.025 0.000 0.218 21 G HA3 -0.270 3.704 3.960 0.025 0.000 0.218 21 G C 0.734 175.667 174.900 0.056 0.000 0.988 21 G CA 0.545 45.645 45.100 -0.001 0.000 0.659 21 G HN 0.424 nan 8.290 nan 0.000 0.522 22 K N 0.075 120.489 120.400 0.023 0.000 2.057 22 K HA -0.106 4.229 4.320 0.025 0.000 0.207 22 K C 1.919 178.498 176.600 -0.035 0.000 1.049 22 K CA 1.767 58.058 56.287 0.007 0.000 0.931 22 K CB -0.138 32.368 32.500 0.011 0.000 0.714 22 K HN 0.274 nan 8.250 nan 0.000 0.440 23 D N -0.004 120.393 120.400 -0.005 0.000 2.144 23 D HA -0.161 4.494 4.640 0.025 0.000 0.199 23 D C 1.589 177.881 176.300 -0.014 0.000 0.984 23 D CA 0.794 54.776 54.000 -0.031 0.000 0.834 23 D CB -0.218 40.579 40.800 -0.004 0.000 0.955 23 D HN 0.202 nan 8.370 nan 0.000 0.465 24 F N 1.181 121.081 119.950 -0.083 0.000 2.134 24 F HA -0.229 4.313 4.527 0.024 0.000 0.299 24 F C 2.196 177.939 175.800 -0.094 0.000 1.097 24 F CA 1.081 59.039 58.000 -0.070 0.000 1.264 24 F CB -0.122 38.849 39.000 -0.047 0.000 1.001 24 F HN -0.210 nan 8.300 nan 0.000 0.479 25 V N 0.219 120.191 119.914 0.097 0.000 2.270 25 V HA -0.324 3.811 4.120 0.025 0.000 0.245 25 V C 2.619 178.561 176.094 -0.253 0.000 1.043 25 V CA 2.406 64.683 62.300 -0.039 0.000 1.014 25 V CB -1.366 30.446 31.823 -0.018 0.000 0.645 25 V HN 0.611 nan 8.190 nan 0.000 0.447 26 T N -1.731 112.592 114.554 -0.384 0.000 2.788 26 T HA -0.214 4.151 4.350 0.025 0.000 0.268 26 T C 1.668 176.209 174.700 -0.265 0.000 1.044 26 T CA 1.654 63.482 62.100 -0.454 0.000 1.139 26 T CB -0.404 68.181 68.868 -0.471 0.000 0.867 26 T HN 0.564 nan 8.240 nan 0.000 0.454 27 E N 1.357 121.419 120.200 -0.229 0.000 2.152 27 E HA 0.058 4.423 4.350 0.025 0.000 0.192 27 E C 2.630 179.098 176.600 -0.220 0.000 0.983 27 E CA 0.854 57.134 56.400 -0.200 0.000 0.818 27 E CB -0.286 29.298 29.700 -0.193 0.000 0.758 27 E HN 0.707 nan 8.360 nan 0.000 0.467 28 A N 1.369 124.019 122.820 -0.283 0.000 1.898 28 A HA -0.133 4.202 4.320 0.025 0.000 0.216 28 A C 2.210 179.706 177.584 -0.147 0.000 1.181 28 A CA 0.879 52.761 52.037 -0.258 0.000 0.620 28 A CB -0.556 18.261 19.000 -0.304 0.000 0.819 28 A HN 0.110 nan 8.150 nan 0.000 0.442 29 L N -0.990 120.156 121.223 -0.127 0.000 2.017 29 L HA -0.245 4.110 4.340 0.025 0.000 0.208 29 L C 2.920 179.758 176.870 -0.053 0.000 1.073 29 L CA 1.926 56.727 54.840 -0.065 0.000 0.745 29 L CB -0.591 41.441 42.059 -0.045 0.000 0.894 29 L HN 0.581 nan 8.230 nan 0.000 0.432 30 Q N -0.249 119.506 119.800 -0.074 0.000 2.124 30 Q HA -0.182 4.173 4.340 0.025 0.000 0.202 30 Q C 2.301 178.270 176.000 -0.051 0.000 0.977 30 Q CA 1.868 57.641 55.803 -0.051 0.000 0.850 30 Q CB 0.118 28.820 28.738 -0.060 0.000 0.901 30 Q HN 0.407 nan 8.270 nan 0.000 0.429 31 S N 0.432 116.086 115.700 -0.075 0.000 2.353 31 S HA -0.135 4.350 4.470 0.025 0.000 0.222 31 S C 1.799 176.368 174.600 -0.051 0.000 1.035 31 S CA 1.161 59.319 58.200 -0.070 0.000 1.025 31 S CB -0.181 62.961 63.200 -0.097 0.000 0.902 31 S HN 0.382 nan 8.310 nan 0.000 0.440 32 R N 1.003 121.473 120.500 -0.050 0.000 2.096 32 R HA 0.079 4.433 4.340 0.025 0.000 0.235 32 R C 2.162 178.450 176.300 -0.020 0.000 1.127 32 R CA 0.880 56.960 56.100 -0.033 0.000 0.968 32 R CB -0.990 29.293 30.300 -0.029 0.000 0.861 32 R HN 0.424 nan 8.270 nan 0.000 0.440 33 L N -0.589 120.625 121.223 -0.016 0.000 2.209 33 L HA 0.153 4.508 4.340 0.025 0.000 0.207 33 L C 0.832 177.699 176.870 -0.004 0.000 1.094 33 L CA 0.631 55.469 54.840 -0.004 0.000 0.790 33 L CB -0.286 41.777 42.059 0.007 0.000 0.932 33 L HN 0.344 nan 8.230 nan 0.000 0.447 34 G N -1.217 107.577 108.800 -0.009 0.000 2.784 34 G HA2 -0.017 3.958 3.960 0.025 0.000 0.686 34 G HA3 -0.017 3.958 3.960 0.025 0.000 0.686 34 G C 0.417 175.316 174.900 -0.000 0.000 1.156 34 G CA -0.395 44.701 45.100 -0.007 0.000 0.757 34 G HN 0.153 nan 8.290 nan 0.000 0.642 35 A N 0.981 123.798 122.820 -0.005 0.000 2.024 35 A HA 0.029 4.364 4.320 0.025 0.000 0.220 35 A C 2.123 179.715 177.584 0.014 0.000 1.164 35 A CA 2.531 54.568 52.037 -0.000 0.000 0.643 35 A CB -0.334 18.661 19.000 -0.009 0.000 0.806 35 A HN 1.470 nan 8.150 nan 0.000 0.451 36 D N -0.839 119.570 120.400 0.015 0.000 2.317 36 D HA -0.017 4.637 4.640 0.025 0.000 0.211 36 D C 1.439 177.762 176.300 0.037 0.000 0.966 36 D CA 1.192 55.207 54.000 0.025 0.000 0.876 36 D CB -0.414 40.397 40.800 0.018 0.000 0.927 36 D HN 0.250 nan 8.370 nan 0.000 0.519 37 V N -0.316 119.618 119.914 0.034 0.000 2.672 37 V HA 0.100 4.235 4.120 0.025 0.000 0.242 37 V C 1.116 177.249 176.094 0.065 0.000 1.059 37 V CA 0.453 62.777 62.300 0.041 0.000 1.081 37 V CB 0.615 32.452 31.823 0.023 0.000 0.752 37 V HN 0.429 nan 8.190 nan 0.000 0.472 38 C N 1.247 120.582 119.300 0.058 0.000 2.408 38 C HA 0.841 5.315 4.460 0.025 0.000 0.321 38 C C 0.164 175.194 174.990 0.067 0.000 1.245 38 C CA -0.589 58.477 59.018 0.079 0.000 1.523 38 C CB 0.059 27.832 27.740 0.055 0.000 2.178 38 C HN 0.493 nan 8.230 nan 0.000 0.488 39 A N 4.946 127.825 122.820 0.098 0.000 2.330 39 A HA 0.763 5.098 4.320 0.025 0.000 0.327 39 A C -0.957 176.637 177.584 0.015 0.000 1.155 39 A CA -0.380 51.675 52.037 0.030 0.000 0.803 39 A CB 1.185 20.174 19.000 -0.017 0.000 1.208 39 A HN 0.891 nan 8.150 nan 0.000 0.477 40 V N 3.756 123.657 119.914 -0.023 0.000 2.370 40 V HA 0.360 4.495 4.120 0.025 0.000 0.279 40 V C -0.294 175.771 176.094 -0.047 0.000 1.029 40 V CA -0.145 62.139 62.300 -0.028 0.000 0.870 40 V CB 0.863 32.658 31.823 -0.047 0.000 0.984 40 V HN 0.717 nan 8.190 nan 0.000 0.451 41 L N 6.032 127.231 121.223 -0.040 0.000 2.322 41 L HA 0.670 5.025 4.340 0.025 0.000 0.281 41 L C -0.008 176.857 176.870 -0.009 0.000 1.014 41 L CA -0.680 54.131 54.840 -0.049 0.000 0.815 41 L CB 1.754 43.765 42.059 -0.079 0.000 1.247 41 L HN 0.505 nan 8.230 nan 0.000 0.421 42 R N 2.838 123.336 120.500 -0.004 0.000 2.409 42 R HA 0.369 4.724 4.340 0.025 0.000 0.313 42 R C 0.671 176.987 176.300 0.027 0.000 0.953 42 R CA -0.604 55.501 56.100 0.009 0.000 0.849 42 R CB 1.964 32.261 30.300 -0.006 0.000 1.171 42 R HN 0.650 nan 8.270 nan 0.000 0.458 43 L N 1.222 122.470 121.223 0.041 0.000 2.265 43 L HA -0.200 4.155 4.340 0.025 0.000 0.215 43 L C 2.190 179.043 176.870 -0.028 0.000 1.117 43 L CA 1.510 56.377 54.840 0.045 0.000 0.782 43 L CB -0.246 41.845 42.059 0.053 0.000 0.914 43 L HN 0.690 nan 8.230 nan 0.000 0.441 44 S N -0.638 115.042 115.700 -0.033 0.000 2.447 44 S HA -0.073 4.412 4.470 0.025 0.000 0.233 44 S C 2.027 176.624 174.600 -0.005 0.000 1.006 44 S CA 0.677 58.846 58.200 -0.052 0.000 0.957 44 S CB -0.646 62.532 63.200 -0.036 0.000 0.773 44 S HN 0.429 nan 8.310 nan 0.000 0.507 45 G N 2.953 111.767 108.800 0.024 0.000 2.484 45 G HA2 -0.068 3.906 3.960 0.025 0.000 0.215 45 G HA3 -0.068 3.906 3.960 0.025 0.000 0.215 45 G C -0.719 174.247 174.900 0.110 0.000 1.219 45 G CA 0.875 46.006 45.100 0.051 0.000 0.791 45 G HN 0.525 nan 8.290 nan 0.000 0.550 46 P HA -0.019 nan 4.420 nan 0.000 0.220 46 P C 1.955 179.537 177.300 0.469 0.000 1.148 46 P CA 0.325 63.601 63.100 0.293 0.000 0.803 46 P CB -0.022 31.875 31.700 0.328 0.000 0.782 47 L N 0.188 121.560 121.223 0.247 0.000 1.994 47 L HA -0.174 4.181 4.340 0.025 0.000 0.208 47 L C 1.968 179.023 176.870 0.309 0.000 1.071 47 L CA 2.103 57.036 54.840 0.154 0.000 0.745 47 L CB -1.034 40.865 42.059 -0.266 0.000 0.892 47 L HN -0.190 nan 8.230 nan 0.000 0.431 48 K N -0.351 120.147 120.400 0.164 0.000 2.025 48 K HA -0.212 4.123 4.320 0.025 0.000 0.207 48 K C 1.949 178.666 176.600 0.196 0.000 1.049 48 K CA 1.764 58.137 56.287 0.143 0.000 0.933 48 K CB -0.296 32.260 32.500 0.092 0.000 0.714 48 K HN 0.675 nan 8.250 nan 0.000 0.438 49 E N 1.012 121.335 120.200 0.205 0.000 2.058 49 E HA -0.249 4.116 4.350 0.025 0.000 0.194 49 E C 2.042 178.752 176.600 0.183 0.000 0.997 49 E CA 1.080 57.593 56.400 0.187 0.000 0.801 49 E CB -0.151 29.650 29.700 0.168 0.000 0.746 49 E HN 0.131 nan 8.360 nan 0.000 0.450 50 Q N -0.247 119.740 119.800 0.312 0.000 2.119 50 Q HA -0.150 4.204 4.340 0.025 0.000 0.201 50 Q C 1.986 178.060 176.000 0.124 0.000 0.972 50 Q CA 1.459 57.492 55.803 0.384 0.000 0.847 50 Q CB -0.549 28.661 28.738 0.785 0.000 0.903 50 Q HN 0.503 nan 8.270 nan 0.000 0.433 51 Y N 1.438 121.595 120.300 -0.239 0.000 2.036 51 Y HA -0.264 4.296 4.550 0.016 0.000 0.273 51 Y C 2.348 178.006 175.900 -0.404 0.000 1.135 51 Y CA 2.098 59.630 58.100 -0.946 0.000 1.106 51 Y CB -0.721 37.350 38.460 -0.649 0.000 0.976 51 Y HN 0.084 nan 8.280 nan 0.000 0.483 52 A N 0.388 123.107 122.820 -0.169 0.000 1.958 52 A HA -0.367 3.968 4.320 0.025 0.000 0.221 52 A C 2.303 179.751 177.584 -0.228 0.000 1.178 52 A CA 2.324 54.231 52.037 -0.218 0.000 0.642 52 A CB -1.184 17.771 19.000 -0.074 0.000 0.816 52 A HN 0.783 nan 8.150 nan 0.000 0.453 53 Q N -0.494 119.218 119.800 -0.146 0.000 2.020 53 Q HA -0.186 4.169 4.340 0.025 0.000 0.202 53 Q C 1.623 177.548 176.000 -0.124 0.000 0.982 53 Q CA 1.669 57.410 55.803 -0.104 0.000 0.838 53 Q CB -0.210 28.521 28.738 -0.012 0.000 0.899 53 Q HN 0.739 nan 8.270 nan 0.000 0.423 54 E N -0.703 119.411 120.200 -0.143 0.000 2.520 54 E HA -0.117 4.247 4.350 0.025 0.000 0.201 54 E C 0.214 176.539 176.600 -0.458 0.000 1.122 54 E CA 0.129 56.409 56.400 -0.200 0.000 0.896 54 E CB 0.150 29.800 29.700 -0.083 0.000 0.891 54 E HN 0.446 nan 8.360 nan 0.000 0.533 55 H N -1.062 117.783 119.070 -0.375 0.000 2.767 55 H HA 0.197 4.763 4.556 0.017 0.000 0.260 55 H C 0.273 175.451 175.328 -0.250 0.000 1.172 55 H CA 0.387 56.214 56.048 -0.369 0.000 1.048 55 H CB 1.313 30.712 29.762 -0.605 0.000 1.697 55 H HN 0.174 nan 8.280 nan 0.000 0.606 56 G N 1.992 110.715 108.800 -0.130 0.000 2.858 56 G HA2 -0.176 3.799 3.960 0.025 0.000 0.266 56 G HA3 -0.176 3.799 3.960 0.025 0.000 0.266 56 G C -0.848 173.962 174.900 -0.150 0.000 1.023 56 G CA 0.103 45.133 45.100 -0.116 0.000 1.172 56 G HN 0.239 nan 8.290 nan 0.000 0.523 57 L N 1.054 122.174 121.223 -0.172 0.000 2.426 57 L HA 1.022 5.376 4.340 0.025 0.000 0.260 57 L C -0.237 176.452 176.870 -0.302 0.000 1.233 57 L CA -1.214 53.471 54.840 -0.257 0.000 1.267 57 L CB 1.815 43.725 42.059 -0.249 0.000 1.814 57 L HN 0.547 nan 8.230 nan 0.000 0.561 58 N N 0.063 118.480 118.700 -0.472 0.000 5.024 58 N HA 0.345 5.100 4.740 0.025 0.000 0.160 58 N C -1.063 173.878 175.510 -0.949 0.000 1.071 58 N CA 0.403 53.142 53.050 -0.518 0.000 1.071 58 N CB 0.922 39.090 38.487 -0.531 0.000 1.562 58 N HN 0.791 nan 8.380 nan 0.000 0.985 59 F N -0.772 119.173 119.950 -0.008 0.000 2.183 59 F HA -0.289 4.253 4.527 0.024 0.000 0.318 59 F C 0.591 176.396 175.800 0.007 0.000 0.131 59 F CA -0.204 57.795 58.000 -0.002 0.000 0.912 59 F CB -0.700 38.295 39.000 -0.009 0.000 4.135 59 F HN 0.478 nan 8.300 nan 0.000 0.137 69 K N 1.512 122.023 120.400 0.185 0.000 3.533 69 K HA -0.199 4.136 4.320 0.025 0.000 0.289 69 K C 0.164 176.890 176.600 0.210 0.000 1.317 69 K CA 1.492 57.922 56.287 0.239 0.000 0.967 69 K CB -0.401 32.181 32.500 0.136 0.000 1.323 69 K HN 0.660 nan 8.250 nan 0.000 0.477 70 E N -1.204 119.105 120.200 0.181 0.000 3.315 70 E HA 0.245 4.610 4.350 0.025 0.000 0.153 70 E C -0.106 176.528 176.600 0.057 0.000 0.934 70 E CA 0.595 57.060 56.400 0.108 0.000 1.426 70 E CB 0.638 30.377 29.700 0.065 0.000 1.048 70 E HN 0.312 nan 8.360 nan 0.000 0.422 71 A N -0.171 122.664 122.820 0.025 0.000 2.358 71 A HA 0.270 4.605 4.320 0.025 0.000 0.223 71 A C 0.993 178.499 177.584 -0.131 0.000 1.218 71 A CA -0.194 51.798 52.037 -0.076 0.000 0.942 71 A CB -0.186 18.731 19.000 -0.138 0.000 1.005 71 A HN 0.224 nan 8.150 nan 0.000 0.514 72 F N 0.860 120.760 119.950 -0.082 0.000 2.259 72 F HA 0.011 4.554 4.527 0.026 0.000 0.298 72 F C 2.339 178.026 175.800 -0.188 0.000 1.088 72 F CA 1.418 59.342 58.000 -0.127 0.000 1.358 72 F CB -0.084 38.848 39.000 -0.113 0.000 1.040 72 F HN 0.295 nan 8.300 nan 0.000 0.505 73 R N 0.882 121.413 120.500 0.051 0.000 2.091 73 R HA -0.166 4.189 4.340 0.025 0.000 0.238 73 R C 2.011 178.273 176.300 -0.062 0.000 1.136 73 R CA 1.540 57.621 56.100 -0.033 0.000 0.959 73 R CB -0.186 30.108 30.300 -0.010 0.000 0.856 73 R HN 0.105 nan 8.270 nan 0.000 0.437 74 K N 0.426 120.799 120.400 -0.046 0.000 2.097 74 K HA -0.111 4.224 4.320 0.025 0.000 0.205 74 K C 1.621 178.196 176.600 -0.042 0.000 1.050 74 K CA 1.469 57.730 56.287 -0.042 0.000 0.938 74 K CB -0.198 32.277 32.500 -0.042 0.000 0.718 74 K HN 0.283 nan 8.250 nan 0.000 0.442 75 D N 1.090 121.447 120.400 -0.071 0.000 2.104 75 D HA -0.120 4.535 4.640 0.025 0.000 0.194 75 D C 1.976 178.231 176.300 -0.076 0.000 0.994 75 D CA 1.240 55.216 54.000 -0.041 0.000 0.830 75 D CB -0.170 40.609 40.800 -0.036 0.000 0.959 75 D HN 0.115 nan 8.370 nan 0.000 0.452 76 M N -0.120 119.272 119.600 -0.346 0.000 2.108 76 M HA -0.120 4.375 4.480 0.025 0.000 0.261 76 M C 2.228 178.541 176.300 0.021 0.000 1.066 76 M CA 1.079 56.132 55.300 -0.411 0.000 1.107 76 M CB -0.187 32.097 32.600 -0.527 0.000 1.356 76 M HN 0.029 nan 8.290 nan 0.000 0.406 77 I N -0.422 120.139 120.570 -0.015 0.000 2.179 77 I HA -0.308 3.877 4.170 0.025 0.000 0.242 77 I C 2.542 178.702 176.117 0.071 0.000 1.088 77 I CA 1.399 62.710 61.300 0.018 0.000 1.357 77 I CB -0.458 37.538 38.000 -0.008 0.000 1.051 77 I HN 0.283 nan 8.210 nan 0.000 0.409 78 R N -0.333 120.220 120.500 0.089 0.000 2.081 78 R HA -0.237 4.118 4.340 0.025 0.000 0.235 78 R C 2.146 178.549 176.300 0.172 0.000 1.131 78 R CA 2.018 58.182 56.100 0.107 0.000 0.960 78 R CB -0.529 29.833 30.300 0.103 0.000 0.856 78 R HN 0.467 nan 8.270 nan 0.000 0.436 79 W N 1.044 122.402 121.300 0.096 0.000 2.355 79 W HA -0.063 4.608 4.660 0.019 0.000 0.309 79 W C 2.093 178.715 176.519 0.171 0.000 1.206 79 W CA 1.721 59.176 57.345 0.185 0.000 1.284 79 W CB -0.654 29.039 29.460 0.389 0.000 1.145 79 W HN 0.069 nan 8.180 nan 0.000 0.502 80 G N -0.036 108.900 108.800 0.227 0.000 2.432 80 G HA2 -0.270 3.705 3.960 0.025 0.000 0.219 80 G HA3 -0.270 3.705 3.960 0.025 0.000 0.219 80 G C 1.308 176.214 174.900 0.009 0.000 1.135 80 G CA 1.096 46.244 45.100 0.079 0.000 0.767 80 G HN 0.420 nan 8.290 nan 0.000 0.550 81 E N -0.059 120.140 120.200 -0.002 0.000 2.106 81 E HA -0.080 4.285 4.350 0.025 0.000 0.192 81 E C 2.299 178.856 176.600 -0.071 0.000 0.984 81 E CA 0.743 57.136 56.400 -0.010 0.000 0.806 81 E CB -0.044 29.661 29.700 0.008 0.000 0.750 81 E HN 0.550 nan 8.360 nan 0.000 0.458 82 E N 0.502 120.624 120.200 -0.131 0.000 2.072 82 E HA -0.178 4.187 4.350 0.025 0.000 0.191 82 E C 1.850 178.279 176.600 -0.285 0.000 0.985 82 E CA 0.851 57.145 56.400 -0.176 0.000 0.801 82 E CB 0.277 29.874 29.700 -0.172 0.000 0.750 82 E HN -0.007 nan 8.360 nan 0.000 0.452 83 K N 0.275 120.389 120.400 -0.478 0.000 2.025 83 K HA -0.143 4.192 4.320 0.025 0.000 0.207 83 K C 2.164 178.539 176.600 -0.376 0.000 1.049 83 K CA 0.919 56.809 56.287 -0.661 0.000 0.933 83 K CB -0.413 31.352 32.500 -1.225 0.000 0.714 83 K HN 0.078 nan 8.250 nan 0.000 0.438 84 R N 1.463 121.870 120.500 -0.156 0.000 2.096 84 R HA -0.124 4.230 4.340 0.025 0.000 0.235 84 R C 2.213 178.498 176.300 -0.026 0.000 1.127 84 R CA 1.349 57.443 56.100 -0.009 0.000 0.968 84 R CB 0.027 30.398 30.300 0.118 0.000 0.861 84 R HN 0.272 nan 8.270 nan 0.000 0.440 85 Q N -0.902 118.868 119.800 -0.048 0.000 2.170 85 Q HA -0.095 4.260 4.340 0.025 0.000 0.203 85 Q C 1.777 177.757 176.000 -0.035 0.000 0.976 85 Q CA 1.615 57.401 55.803 -0.029 0.000 0.858 85 Q CB 0.111 28.829 28.738 -0.033 0.000 0.907 85 Q HN 0.418 nan 8.270 nan 0.000 0.433 86 A N -0.081 122.696 122.820 -0.072 0.000 2.095 86 A HA -0.009 4.326 4.320 0.025 0.000 0.212 86 A C 0.356 177.915 177.584 -0.042 0.000 1.162 86 A CA 0.464 52.464 52.037 -0.061 0.000 0.753 86 A CB 0.643 19.587 19.000 -0.093 0.000 0.840 86 A HN 0.158 nan 8.150 nan 0.000 0.468 87 D N -1.627 118.740 120.400 -0.054 0.000 2.472 87 D HA 0.319 4.974 4.640 0.025 0.000 0.248 87 D C -2.388 173.911 176.300 -0.003 0.000 1.271 87 D CA -1.585 52.409 54.000 -0.010 0.000 0.888 87 D CB 1.122 41.918 40.800 -0.007 0.000 1.337 87 D HN -0.110 nan 8.370 nan 0.000 0.526 88 P HA -0.052 nan 4.420 nan 0.000 0.217 88 P C 1.210 178.440 177.300 -0.117 0.000 1.148 88 P CA 1.172 64.297 63.100 0.042 0.000 0.834 88 P CB 0.368 32.152 31.700 0.140 0.000 0.783 89 G N -2.579 106.062 108.800 -0.264 0.000 3.141 89 G HA2 -0.109 3.866 3.960 0.025 0.000 0.218 89 G HA3 -0.109 3.866 3.960 0.025 0.000 0.218 89 G C 0.994 175.559 174.900 -0.559 0.000 1.170 89 G CA -0.365 44.184 45.100 -0.917 0.000 0.769 89 G HN 0.123 nan 8.290 nan 0.000 0.546 90 F N 1.106 120.786 119.950 -0.450 0.000 2.087 90 F HA -0.146 4.405 4.527 0.039 0.000 0.299 90 F C 1.844 177.268 175.800 -0.627 0.000 1.100 90 F CA 1.732 59.403 58.000 -0.549 0.000 1.226 90 F CB 0.004 38.563 39.000 -0.736 0.000 0.983 90 F HN 0.190 nan 8.300 nan 0.000 0.479 91 F N -1.565 118.310 119.950 -0.124 0.000 2.446 91 F HA 0.028 4.563 4.527 0.013 0.000 0.292 91 F C 2.492 178.140 175.800 -0.253 0.000 1.096 91 F CA 0.562 58.478 58.000 -0.140 0.000 1.438 91 F CB -1.309 37.714 39.000 0.039 0.000 1.107 91 F HN -0.029 nan 8.300 nan 0.000 0.546 92 C N 0.501 119.618 119.300 -0.304 0.000 2.413 92 C HA -0.167 4.308 4.460 0.025 0.000 0.276 92 C C 2.797 177.466 174.990 -0.536 0.000 1.248 92 C CA 0.911 59.602 59.018 -0.545 0.000 1.742 92 C CB -1.039 25.836 27.740 -1.442 0.000 2.017 92 C HN 0.396 nan 8.230 nan 0.000 0.481 93 R N 0.858 120.989 120.500 -0.615 0.000 2.127 93 R HA -0.136 4.219 4.340 0.025 0.000 0.238 93 R C 2.106 178.322 176.300 -0.139 0.000 1.134 93 R CA 1.249 57.203 56.100 -0.245 0.000 0.975 93 R CB -0.231 29.949 30.300 -0.200 0.000 0.865 93 R HN 0.631 nan 8.270 nan 0.000 0.447 94 K N 0.565 120.851 120.400 -0.190 0.000 2.228 94 K HA -0.018 4.317 4.320 0.025 0.000 0.202 94 K C 2.101 178.667 176.600 -0.057 0.000 1.051 94 K CA 0.959 57.175 56.287 -0.119 0.000 0.960 94 K CB 0.022 32.440 32.500 -0.136 0.000 0.743 94 K HN 0.320 nan 8.250 nan 0.000 0.458 95 I N -1.516 119.034 120.570 -0.033 0.000 2.876 95 I HA -0.077 4.108 4.170 0.025 0.000 0.264 95 I C 1.781 177.820 176.117 -0.130 0.000 1.204 95 I CA 0.537 61.816 61.300 -0.035 0.000 1.485 95 I CB -0.169 37.850 38.000 0.033 0.000 1.103 95 I HN -0.152 nan 8.210 nan 0.000 0.446 96 V N 0.251 120.104 119.914 -0.101 0.000 3.541 96 V HA 0.093 4.227 4.120 0.025 0.000 0.267 96 V C 0.840 176.829 176.094 -0.174 0.000 1.213 96 V CA 0.051 62.184 62.300 -0.279 0.000 1.149 96 V CB -1.533 30.333 31.823 0.072 0.000 0.822 96 V HN 0.591 nan 8.190 nan 0.000 0.462 97 E N 1.808 121.964 120.200 -0.074 0.000 2.366 97 E HA 0.448 4.813 4.350 0.025 0.000 0.266 97 E C 1.019 177.595 176.600 -0.040 0.000 1.015 97 E CA 0.448 56.836 56.400 -0.019 0.000 0.906 97 E CB 0.167 29.857 29.700 -0.015 0.000 0.979 97 E HN 0.848 nan 8.360 nan 0.000 0.443 98 G N 3.854 112.661 108.800 0.010 0.000 2.225 98 G HA2 -0.216 3.759 3.960 0.025 0.000 0.267 98 G HA3 -0.216 3.759 3.960 0.025 0.000 0.267 98 G C -0.140 174.754 174.900 -0.010 0.000 1.024 98 G CA 0.162 45.271 45.100 0.014 0.000 0.784 98 G HN 0.510 nan 8.290 nan 0.000 0.507 99 I N 1.867 122.410 120.570 -0.045 0.000 2.291 99 I HA 0.270 4.455 4.170 0.025 0.000 0.290 99 I C 1.488 177.708 176.117 0.171 0.000 1.050 99 I CA 0.202 61.449 61.300 -0.088 0.000 1.245 99 I CB 0.817 38.486 38.000 -0.553 0.000 1.405 99 I HN 0.253 nan 8.210 nan 0.000 0.478 100 S N 4.143 119.933 115.700 0.150 0.000 2.548 100 S HA 0.113 4.598 4.470 0.025 0.000 0.215 100 S C 0.700 175.429 174.600 0.216 0.000 0.976 100 S CA -0.380 57.934 58.200 0.189 0.000 0.908 100 S CB -0.052 63.215 63.200 0.111 0.000 0.781 100 S HN 0.625 nan 8.310 nan 0.000 0.519 101 Q N 2.739 122.688 119.800 0.248 0.000 2.392 101 Q HA 0.253 4.608 4.340 0.025 0.000 0.262 101 Q C -1.496 174.668 176.000 0.274 0.000 1.003 101 Q CA -1.608 54.331 55.803 0.227 0.000 0.888 101 Q CB 0.532 29.391 28.738 0.201 0.000 1.260 101 Q HN 0.169 nan 8.270 nan 0.000 0.435 102 P HA -0.049 nan 4.420 nan 0.000 0.225 102 P C -0.255 177.022 177.300 -0.037 0.000 1.156 102 P CA 1.077 64.187 63.100 0.017 0.000 0.787 102 P CB 0.588 32.291 31.700 0.004 0.000 0.802 103 I N 0.165 120.786 120.570 0.085 0.000 2.378 103 I HA 0.235 4.420 4.170 0.025 0.000 0.291 103 I C -0.385 175.927 176.117 0.324 0.000 0.992 103 I CA -1.139 60.219 61.300 0.096 0.000 1.154 103 I CB 0.787 38.838 38.000 0.085 0.000 1.315 103 I HN -0.105 nan 8.210 nan 0.000 0.448 104 W N 6.810 128.111 121.300 0.001 0.000 2.475 104 W HA 0.494 5.168 4.660 0.024 0.000 0.317 104 W C -0.745 175.783 176.519 0.014 0.000 1.046 104 W CA -1.085 56.256 57.345 -0.006 0.000 1.215 104 W CB 1.185 30.619 29.460 -0.042 0.000 1.335 104 W HN 0.136 nan 8.180 nan 0.000 0.471 105 L N 3.862 125.226 121.223 0.235 0.000 2.324 105 L HA 0.349 4.704 4.340 0.025 0.000 0.274 105 L C -0.216 176.736 176.870 0.138 0.000 1.012 105 L CA -0.610 54.356 54.840 0.209 0.000 0.859 105 L CB 1.124 43.268 42.059 0.143 0.000 1.224 105 L HN 0.052 nan 8.230 nan 0.000 0.429 106 V N 2.602 122.587 119.914 0.119 0.000 2.387 106 V HA 0.112 4.246 4.120 0.025 0.000 0.260 106 V C 1.362 177.536 176.094 0.132 0.000 1.054 106 V CA 0.420 62.746 62.300 0.043 0.000 0.967 106 V CB 0.835 32.581 31.823 -0.127 0.000 1.036 106 V HN 0.929 nan 8.190 nan 0.000 0.481 107 S N 2.374 118.120 115.700 0.077 0.000 2.496 107 S HA -0.046 4.439 4.470 0.025 0.000 0.224 107 S C 0.769 175.418 174.600 0.081 0.000 0.996 107 S CA 0.614 58.850 58.200 0.059 0.000 0.927 107 S CB -0.087 63.087 63.200 -0.043 0.000 0.774 107 S HN 0.867 nan 8.310 nan 0.000 0.524 108 D N 1.790 122.232 120.400 0.069 0.000 2.945 108 D HA 0.134 4.789 4.640 0.025 0.000 0.366 108 D C 0.047 176.387 176.300 0.067 0.000 1.352 108 D CA -0.412 53.624 54.000 0.059 0.000 0.810 108 D CB -0.415 40.401 40.800 0.027 0.000 1.170 108 D HN 0.300 nan 8.370 nan 0.000 0.461 109 T N -1.907 112.699 114.554 0.086 0.000 2.926 109 T HA 0.373 4.738 4.350 0.025 0.000 0.307 109 T C 0.838 175.581 174.700 0.072 0.000 1.059 109 T CA -0.440 61.714 62.100 0.089 0.000 1.122 109 T CB 2.122 71.045 68.868 0.092 0.000 0.972 109 T HN 0.199 nan 8.240 nan 0.000 0.545 110 R N 0.568 121.104 120.500 0.060 0.000 2.568 110 R HA 0.246 4.600 4.340 0.025 0.000 0.254 110 R C 0.554 176.878 176.300 0.041 0.000 0.925 110 R CA -0.263 55.867 56.100 0.049 0.000 1.025 110 R CB 0.809 31.130 30.300 0.035 0.000 1.428 110 R HN 0.546 nan 8.270 nan 0.000 0.573 111 R N -0.305 120.215 120.500 0.033 0.000 2.854 111 R HA 0.320 4.675 4.340 0.025 0.000 0.271 111 R C 0.862 177.140 176.300 -0.035 0.000 0.994 111 R CA -0.637 55.473 56.100 0.016 0.000 0.945 111 R CB 1.856 32.180 30.300 0.040 0.000 1.194 111 R HN -0.202 nan 8.270 nan 0.000 0.476 112 V N 0.810 120.685 119.914 -0.065 0.000 2.407 112 V HA -0.270 3.865 4.120 0.025 0.000 0.248 112 V C 2.245 178.319 176.094 -0.034 0.000 1.055 112 V CA 2.536 64.747 62.300 -0.149 0.000 1.049 112 V CB -0.568 31.227 31.823 -0.047 0.000 0.662 112 V HN 0.981 nan 8.190 nan 0.000 0.455 113 S N -0.135 115.590 115.700 0.043 0.000 2.399 113 S HA -0.248 4.237 4.470 0.025 0.000 0.231 113 S C 1.612 176.320 174.600 0.181 0.000 1.022 113 S CA 1.571 59.837 58.200 0.109 0.000 0.983 113 S CB -0.501 62.761 63.200 0.103 0.000 0.803 113 S HN 0.609 nan 8.310 nan 0.000 0.480 114 D N 1.852 122.350 120.400 0.163 0.000 2.117 114 D HA 0.034 4.689 4.640 0.025 0.000 0.198 114 D C 1.974 178.506 176.300 0.386 0.000 0.982 114 D CA 1.142 55.309 54.000 0.279 0.000 0.828 114 D CB -0.325 40.608 40.800 0.222 0.000 0.967 114 D HN 0.457 nan 8.370 nan 0.000 0.464 115 I N 0.875 121.553 120.570 0.180 0.000 2.252 115 I HA -0.250 3.935 4.170 0.025 0.000 0.245 115 I C 2.460 178.710 176.117 0.221 0.000 1.102 115 I CA 0.954 62.345 61.300 0.152 0.000 1.385 115 I CB -0.238 37.674 38.000 -0.147 0.000 1.064 115 I HN -0.037 nan 8.210 nan 0.000 0.414 116 Q N -0.385 119.515 119.800 0.166 0.000 2.084 116 Q HA -0.273 4.082 4.340 0.025 0.000 0.202 116 Q C 2.024 178.142 176.000 0.196 0.000 0.978 116 Q CA 2.079 57.979 55.803 0.161 0.000 0.844 116 Q CB -0.303 28.512 28.738 0.128 0.000 0.898 116 Q HN 0.590 nan 8.270 nan 0.000 0.426 117 W N 0.335 121.691 121.300 0.094 0.000 2.355 117 W HA -0.189 4.488 4.660 0.028 0.000 0.309 117 W C 1.562 178.107 176.519 0.044 0.000 1.206 117 W CA 1.309 58.674 57.345 0.033 0.000 1.284 117 W CB -0.284 29.167 29.460 -0.015 0.000 1.145 117 W HN 0.021 nan 8.180 nan 0.000 0.502 118 F N 0.492 120.710 119.950 0.446 0.000 2.186 118 F HA -0.102 4.439 4.527 0.023 0.000 0.299 118 F C 2.531 178.421 175.800 0.151 0.000 1.090 118 F CA 1.914 60.135 58.000 0.369 0.000 1.307 118 F CB -0.727 38.535 39.000 0.436 0.000 1.019 118 F HN -0.241 nan 8.300 nan 0.000 0.489 119 R N -0.452 120.213 120.500 0.276 0.000 2.115 119 R HA -0.161 4.194 4.340 0.025 0.000 0.230 119 R C 1.967 178.280 176.300 0.021 0.000 1.111 119 R CA 1.349 57.540 56.100 0.152 0.000 0.976 119 R CB -0.243 30.136 30.300 0.131 0.000 0.870 119 R HN 0.180 nan 8.270 nan 0.000 0.445 120 E N 0.476 120.626 120.200 -0.083 0.000 2.086 120 E HA -0.013 4.351 4.350 0.025 0.000 0.190 120 E C 1.682 178.086 176.600 -0.327 0.000 0.975 120 E CA 1.217 57.506 56.400 -0.186 0.000 0.813 120 E CB 0.040 29.612 29.700 -0.213 0.000 0.768 120 E HN 0.277 nan 8.360 nan 0.000 0.457 121 A N -0.934 121.554 122.820 -0.554 0.000 1.930 121 A HA -0.053 4.281 4.320 0.025 0.000 0.215 121 A C 1.265 178.399 177.584 -0.750 0.000 1.176 121 A CA 1.166 52.718 52.037 -0.808 0.000 0.632 121 A CB -0.341 17.805 19.000 -1.424 0.000 0.819 121 A HN 0.396 nan 8.150 nan 0.000 0.445 122 Y N -1.556 118.665 120.300 -0.131 0.000 2.471 122 Y HA 0.315 4.879 4.550 0.023 0.000 0.249 122 Y C 2.188 178.077 175.900 -0.018 0.000 1.116 122 Y CA -0.383 57.697 58.100 -0.035 0.000 1.240 122 Y CB -0.244 38.258 38.460 0.069 0.000 1.251 122 Y HN 0.340 nan 8.280 nan 0.000 0.527 123 G N 1.976 110.831 108.800 0.090 0.000 3.234 123 G HA2 -0.524 3.450 3.960 0.025 0.000 0.328 123 G HA3 -0.524 3.450 3.960 0.025 0.000 0.328 123 G C 1.905 176.849 174.900 0.073 0.000 1.548 123 G CA 2.284 47.422 45.100 0.063 0.000 1.655 123 G HN 0.542 nan 8.290 nan 0.000 1.022 124 A N -0.513 122.335 122.820 0.047 0.000 1.997 124 A HA 0.072 4.407 4.320 0.025 0.000 0.221 124 A C 2.554 180.168 177.584 0.050 0.000 1.172 124 A CA 3.839 55.899 52.037 0.039 0.000 0.645 124 A CB -0.599 18.412 19.000 0.019 0.000 0.813 124 A HN 1.771 nan 8.150 nan 0.000 0.454 125 V N -4.321 115.631 119.914 0.063 0.000 3.427 125 V HA 0.267 4.401 4.120 0.025 0.000 0.305 125 V C 0.406 176.536 176.094 0.059 0.000 1.412 125 V CA 0.228 62.549 62.300 0.035 0.000 1.086 125 V CB -0.469 31.335 31.823 -0.032 0.000 0.964 125 V HN 0.181 nan 8.190 nan 0.000 0.439 126 T N 2.718 117.337 114.554 0.109 0.000 2.845 126 T HA 0.569 4.933 4.350 0.025 0.000 0.288 126 T C -0.490 174.287 174.700 0.129 0.000 0.980 126 T CA 0.007 62.182 62.100 0.125 0.000 1.071 126 T CB 1.291 70.273 68.868 0.189 0.000 0.941 126 T HN 0.444 nan 8.240 nan 0.000 0.487 127 Q N 2.182 122.060 119.800 0.130 0.000 2.305 127 Q HA 0.381 4.735 4.340 0.025 0.000 0.271 127 Q C -0.573 175.481 176.000 0.090 0.000 1.046 127 Q CA -0.664 55.232 55.803 0.156 0.000 0.798 127 Q CB 2.323 31.253 28.738 0.320 0.000 1.286 127 Q HN 0.863 nan 8.270 nan 0.000 0.435 128 T N -1.480 113.126 114.554 0.086 0.000 2.829 128 T HA 0.716 5.081 4.350 0.025 0.000 0.282 128 T C -0.025 174.704 174.700 0.049 0.000 0.990 128 T CA -0.620 61.534 62.100 0.090 0.000 1.028 128 T CB 1.154 70.176 68.868 0.257 0.000 0.951 128 T HN 0.209 nan 8.240 nan 0.000 0.460 129 V N 2.979 122.779 119.914 -0.189 0.000 2.483 129 V HA 0.631 4.766 4.120 0.025 0.000 0.297 129 V C -0.068 175.821 176.094 -0.341 0.000 1.027 129 V CA -1.005 61.105 62.300 -0.317 0.000 0.855 129 V CB 1.492 32.833 31.823 -0.804 0.000 0.995 129 V HN 0.953 nan 8.190 nan 0.000 0.424 130 R N 3.709 123.952 120.500 -0.428 0.000 2.346 130 R HA 0.701 5.056 4.340 0.025 0.000 0.311 130 R C -1.261 174.889 176.300 -0.251 0.000 0.983 130 R CA -0.328 55.415 56.100 -0.595 0.000 0.880 130 R CB 1.638 31.069 30.300 -1.448 0.000 1.100 130 R HN 0.499 nan 8.270 nan 0.000 0.453 131 V N 5.393 125.237 119.914 -0.116 0.000 2.398 131 V HA 0.527 4.662 4.120 0.025 0.000 0.286 131 V C -0.662 175.377 176.094 -0.092 0.000 1.026 131 V CA -0.678 61.600 62.300 -0.037 0.000 0.868 131 V CB 1.489 33.343 31.823 0.052 0.000 0.982 131 V HN 0.588 nan 8.190 nan 0.000 0.443 132 V N 4.622 124.474 119.914 -0.103 0.000 2.789 132 V HA 0.973 5.108 4.120 0.025 0.000 0.311 132 V C -0.259 175.752 176.094 -0.139 0.000 1.073 132 V CA -0.172 62.055 62.300 -0.121 0.000 0.921 132 V CB 2.120 33.872 31.823 -0.118 0.000 1.009 132 V HN 1.083 nan 8.190 nan 0.000 0.426 133 A N 5.776 128.502 122.820 -0.158 0.000 2.401 133 A HA 0.829 5.163 4.320 0.025 0.000 0.310 133 A C -0.769 176.710 177.584 -0.176 0.000 1.075 133 A CA -0.857 51.078 52.037 -0.171 0.000 0.746 133 A CB 1.306 20.212 19.000 -0.157 0.000 1.277 133 A HN 0.949 nan 8.150 nan 0.000 0.425 134 L N 1.441 122.562 121.223 -0.170 0.000 2.485 134 L HA 0.028 4.383 4.340 0.025 0.000 0.275 134 L C 1.770 178.575 176.870 -0.109 0.000 1.207 134 L CA 0.153 54.917 54.840 -0.128 0.000 0.855 134 L CB 0.363 42.364 42.059 -0.096 0.000 1.114 134 L HN 1.122 nan 8.230 nan 0.000 0.485 135 E N 1.661 121.808 120.200 -0.088 0.000 2.097 135 E HA -0.263 4.102 4.350 0.025 0.000 0.196 135 E C 1.748 178.347 176.600 -0.001 0.000 1.000 135 E CA 1.714 58.070 56.400 -0.074 0.000 0.804 135 E CB 0.138 29.830 29.700 -0.013 0.000 0.740 135 E HN 0.677 nan 8.360 nan 0.000 0.454 136 Q N -0.373 119.435 119.800 0.013 0.000 2.224 136 Q HA -0.122 4.233 4.340 0.025 0.000 0.203 136 Q C 2.249 178.265 176.000 0.025 0.000 0.970 136 Q CA 1.220 57.045 55.803 0.037 0.000 0.865 136 Q CB -0.038 28.718 28.738 0.029 0.000 0.922 136 Q HN 0.174 nan 8.270 nan 0.000 0.445 137 S N 0.469 116.162 115.700 -0.012 0.000 2.383 137 S HA -0.108 4.377 4.470 0.025 0.000 0.227 137 S C 1.800 176.392 174.600 -0.015 0.000 1.026 137 S CA 0.838 59.022 58.200 -0.026 0.000 0.981 137 S CB 0.084 63.246 63.200 -0.062 0.000 0.818 137 S HN 0.291 nan 8.310 nan 0.000 0.472 138 R N 0.453 120.932 120.500 -0.034 0.000 2.092 138 R HA 0.001 4.356 4.340 0.025 0.000 0.231 138 R C 2.714 179.125 176.300 0.184 0.000 1.119 138 R CA 1.479 57.574 56.100 -0.010 0.000 0.970 138 R CB -0.352 29.790 30.300 -0.263 0.000 0.864 138 R HN 0.553 nan 8.270 nan 0.000 0.440 139 Q N 0.723 120.646 119.800 0.206 0.000 2.124 139 Q HA -0.200 4.155 4.340 0.025 0.000 0.202 139 Q C 2.104 178.183 176.000 0.131 0.000 0.977 139 Q CA 1.415 57.355 55.803 0.227 0.000 0.850 139 Q CB -0.011 28.836 28.738 0.182 0.000 0.901 139 Q HN 0.461 nan 8.270 nan 0.000 0.429 140 Q N -0.038 119.811 119.800 0.083 0.000 2.170 140 Q HA -0.100 4.254 4.340 0.025 0.000 0.203 140 Q C 1.695 177.726 176.000 0.051 0.000 0.976 140 Q CA 0.730 56.563 55.803 0.050 0.000 0.858 140 Q CB 0.058 28.811 28.738 0.023 0.000 0.907 140 Q HN 0.158 nan 8.270 nan 0.000 0.433 141 R N -0.542 119.998 120.500 0.067 0.000 2.323 141 R HA 0.029 4.384 4.340 0.025 0.000 0.198 141 R C 0.952 177.308 176.300 0.093 0.000 0.988 141 R CA 0.851 56.991 56.100 0.067 0.000 1.041 141 R CB 0.269 30.607 30.300 0.063 0.000 0.926 141 R HN 0.463 nan 8.270 nan 0.000 0.476 142 G N 0.513 109.377 108.800 0.108 0.000 2.141 142 G HA2 -0.252 3.723 3.960 0.025 0.000 0.231 142 G HA3 -0.252 3.723 3.960 0.025 0.000 0.231 142 G C -0.307 174.664 174.900 0.118 0.000 0.984 142 G CA 0.063 45.215 45.100 0.087 0.000 0.660 142 G HN 0.438 nan 8.290 nan 0.000 0.525 143 W N 0.914 122.218 121.300 0.007 0.000 2.216 143 W HA 0.531 5.203 4.660 0.021 0.000 0.326 143 W C -0.113 176.423 176.519 0.028 0.000 1.319 143 W CA -0.085 57.268 57.345 0.012 0.000 1.213 143 W CB 0.956 30.425 29.460 0.016 0.000 1.171 143 W HN 0.348 nan 8.180 nan 0.000 0.557 144 V N 8.568 127.895 119.914 -0.979 0.000 2.668 144 V HA 0.175 4.310 4.120 0.025 0.000 0.304 144 V C -0.510 174.837 176.094 -1.245 0.000 1.071 144 V CA -1.429 60.308 62.300 -0.938 0.000 0.894 144 V CB 1.203 32.786 31.823 -0.400 0.000 1.008 144 V HN 0.379 nan 8.190 nan 0.000 0.425 145 F N 3.470 122.636 119.950 -1.307 0.000 2.604 145 F HA 0.209 4.751 4.527 0.025 0.000 0.393 145 F C 0.673 176.261 175.800 -0.353 0.000 1.043 145 F CA 1.154 58.750 58.000 -0.674 0.000 1.227 145 F CB 0.419 39.255 39.000 -0.274 0.000 1.016 145 F HN 0.539 nan 8.300 nan 0.000 0.556 146 T N 8.322 122.397 114.554 -0.798 0.000 2.892 146 T HA 0.289 4.654 4.350 0.025 0.000 0.311 146 T C -2.593 171.798 174.700 -0.515 0.000 1.033 146 T CA -1.317 60.495 62.100 -0.481 0.000 0.991 146 T CB 1.346 70.027 68.868 -0.313 0.000 0.981 146 T HN 0.278 nan 8.240 nan 0.000 0.457 147 P HA 0.238 nan 4.420 nan 0.000 0.264 147 P C 1.124 178.353 177.300 -0.118 0.000 1.183 147 P CA 1.065 64.086 63.100 -0.133 0.000 0.763 147 P CB 0.407 32.118 31.700 0.018 0.000 0.807 148 G N 0.879 109.628 108.800 -0.084 0.000 2.195 148 G HA2 -0.246 3.729 3.960 0.025 0.000 0.246 148 G HA3 -0.246 3.729 3.960 0.025 0.000 0.246 148 G C 0.573 175.431 174.900 -0.070 0.000 0.984 148 G CA 0.281 45.347 45.100 -0.056 0.000 0.633 148 G HN 0.438 nan 8.290 nan 0.000 0.525 149 V N -0.121 119.719 119.914 -0.124 0.000 3.278 149 V HA 0.184 4.319 4.120 0.025 0.000 0.215 149 V C 1.806 177.841 176.094 -0.099 0.000 1.287 149 V CA 1.281 63.523 62.300 -0.096 0.000 1.302 149 V CB -0.004 31.761 31.823 -0.098 0.000 1.228 149 V HN 0.169 nan 8.190 nan 0.000 0.523 150 D N 1.586 121.846 120.400 -0.234 0.000 2.371 150 D HA -0.085 4.570 4.640 0.025 0.000 0.221 150 D C 0.661 176.937 176.300 -0.041 0.000 0.986 150 D CA 1.366 55.265 54.000 -0.169 0.000 0.899 150 D CB 0.060 40.639 40.800 -0.369 0.000 0.902 150 D HN 0.696 nan 8.370 nan 0.000 0.530 151 D N -0.523 119.846 120.400 -0.052 0.000 2.479 151 D HA 0.216 4.871 4.640 0.025 0.000 0.218 151 D C 0.389 176.734 176.300 0.075 0.000 1.177 151 D CA -0.378 53.697 54.000 0.125 0.000 0.830 151 D CB -0.065 40.874 40.800 0.233 0.000 1.014 151 D HN -0.045 nan 8.370 nan 0.000 0.503 152 A N 0.522 123.361 122.820 0.033 0.000 2.279 152 A HA 0.336 4.671 4.320 0.025 0.000 0.303 152 A C 1.168 178.777 177.584 0.042 0.000 1.108 152 A CA -0.439 51.616 52.037 0.030 0.000 0.830 152 A CB 0.889 19.894 19.000 0.008 0.000 1.106 152 A HN 0.099 nan 8.150 nan 0.000 0.493 153 E N 0.868 121.092 120.200 0.039 0.000 2.160 153 E HA -0.163 4.202 4.350 0.025 0.000 0.195 153 E C 1.829 178.452 176.600 0.039 0.000 0.991 153 E CA 1.412 57.838 56.400 0.043 0.000 0.810 153 E CB 0.034 29.757 29.700 0.038 0.000 0.742 153 E HN 0.710 nan 8.360 nan 0.000 0.466 154 S N -0.158 115.558 115.700 0.027 0.000 2.400 154 S HA -0.154 4.331 4.470 0.025 0.000 0.232 154 S C 1.614 176.233 174.600 0.031 0.000 1.025 154 S CA 1.248 59.461 58.200 0.021 0.000 0.993 154 S CB -0.071 63.133 63.200 0.008 0.000 0.808 154 S HN 0.297 nan 8.310 nan 0.000 0.478 155 E N -0.838 119.385 120.200 0.039 0.000 2.389 155 E HA 0.166 4.531 4.350 0.025 0.000 0.199 155 E C 1.298 177.938 176.600 0.067 0.000 0.978 155 E CA 0.302 56.732 56.400 0.050 0.000 0.912 155 E CB 0.167 29.899 29.700 0.054 0.000 0.907 155 E HN 0.536 nan 8.360 nan 0.000 0.494 156 C N 0.109 119.453 119.300 0.074 0.000 3.183 156 C HA 0.286 4.761 4.460 0.025 0.000 0.285 156 C C 2.200 177.244 174.990 0.089 0.000 1.313 156 C CA -0.113 58.959 59.018 0.090 0.000 1.711 156 C CB -0.448 27.352 27.740 0.101 0.000 2.135 156 C HN 0.422 nan 8.230 nan 0.000 0.651 157 G N 1.071 109.916 108.800 0.075 0.000 2.499 157 G HA2 -0.153 3.821 3.960 0.025 0.000 0.221 157 G HA3 -0.153 3.821 3.960 0.025 0.000 0.221 157 G C 1.155 176.104 174.900 0.082 0.000 1.109 157 G CA 0.860 46.001 45.100 0.069 0.000 0.749 157 G HN 0.587 nan 8.290 nan 0.000 0.568 158 L N 0.019 121.312 121.223 0.116 0.000 2.959 158 L HA 0.266 4.621 4.340 0.025 0.000 0.259 158 L C 1.041 178.066 176.870 0.259 0.000 1.185 158 L CA -0.258 54.690 54.840 0.180 0.000 0.998 158 L CB 0.713 42.907 42.059 0.226 0.000 1.337 158 L HN -0.084 nan 8.230 nan 0.000 0.555 159 D N 0.384 120.893 120.400 0.182 0.000 2.219 159 D HA -0.126 4.528 4.640 0.025 0.000 0.205 159 D C 1.493 177.888 176.300 0.158 0.000 0.970 159 D CA 1.128 55.227 54.000 0.165 0.000 0.851 159 D CB 0.117 40.990 40.800 0.122 0.000 0.943 159 D HN 0.131 nan 8.370 nan 0.000 0.488 160 N N -0.579 118.213 118.700 0.153 0.000 2.251 160 N HA 0.017 4.772 4.740 0.025 0.000 0.217 160 N C -0.847 174.736 175.510 0.122 0.000 1.124 160 N CA -0.213 52.905 53.050 0.114 0.000 0.843 160 N CB 0.414 38.953 38.487 0.087 0.000 1.024 160 N HN 0.065 nan 8.380 nan 0.000 0.501 161 F N -0.473 119.462 119.950 -0.024 0.000 2.436 161 F HA 0.544 5.087 4.527 0.026 0.000 0.340 161 F C 1.100 176.749 175.800 -0.252 0.000 1.113 161 F CA -0.525 57.371 58.000 -0.173 0.000 1.022 161 F CB 1.624 40.472 39.000 -0.253 0.000 1.128 161 F HN -0.080 nan 8.300 nan 0.000 0.466 162 G N 3.305 111.637 108.800 -0.780 0.000 3.342 162 G HA2 0.015 3.990 3.960 0.025 0.000 0.252 162 G HA3 0.015 3.990 3.960 0.025 0.000 0.252 162 G C -0.022 174.471 174.900 -0.678 0.000 1.011 162 G CA -0.193 44.611 45.100 -0.493 0.000 0.869 162 G HN 0.564 nan 8.290 nan 0.000 0.514 163 D N 1.504 121.112 120.400 -1.321 0.000 2.856 163 D HA 0.155 4.810 4.640 0.025 0.000 0.242 163 D C -0.182 175.873 176.300 -0.408 0.000 1.226 163 D CA -0.049 53.465 54.000 -0.810 0.000 0.855 163 D CB -0.049 40.283 40.800 -0.779 0.000 1.065 163 D HN 0.136 nan 8.370 nan 0.000 0.462 164 F N 0.736 120.656 119.950 -0.051 0.000 2.410 164 F HA 0.079 4.620 4.527 0.023 0.000 0.334 164 F C 1.909 177.618 175.800 -0.151 0.000 1.134 164 F CA -0.429 57.601 58.000 0.051 0.000 1.227 164 F CB 0.886 39.925 39.000 0.065 0.000 1.194 164 F HN -0.131 nan 8.300 nan 0.000 0.571 165 D N 0.571 120.952 120.400 -0.033 0.000 2.162 165 D HA -0.056 4.599 4.640 0.025 0.000 0.205 165 D C -0.349 175.428 176.300 -0.871 0.000 0.964 165 D CA 1.344 55.028 54.000 -0.527 0.000 0.847 165 D CB 0.163 40.634 40.800 -0.548 0.000 0.988 165 D HN 0.386 nan 8.370 nan 0.000 0.480 166 W N -0.096 121.190 121.300 -0.023 0.000 3.033 166 W HA 0.501 5.176 4.660 0.024 0.000 0.336 166 W C -1.040 175.417 176.519 -0.102 0.000 1.173 166 W CA -0.881 56.407 57.345 -0.095 0.000 1.185 166 W CB 1.656 31.001 29.460 -0.191 0.000 1.425 166 W HN -0.484 nan 8.180 nan 0.000 0.536 167 V N 3.620 123.634 119.914 0.167 0.000 2.525 167 V HA 0.431 4.566 4.120 0.025 0.000 0.299 167 V C -0.499 175.618 176.094 0.038 0.000 1.034 167 V CA -0.896 61.412 62.300 0.014 0.000 0.863 167 V CB 1.641 33.462 31.823 -0.004 0.000 0.999 167 V HN 0.427 nan 8.190 nan 0.000 0.423 168 I N 3.955 124.529 120.570 0.007 0.000 2.328 168 I HA 0.396 4.581 4.170 0.025 0.000 0.287 168 I C 0.200 176.306 176.117 -0.019 0.000 1.012 168 I CA -0.213 61.104 61.300 0.028 0.000 1.195 168 I CB 1.423 39.466 38.000 0.073 0.000 1.350 168 I HN 0.674 nan 8.210 nan 0.000 0.464 169 E N 6.414 126.593 120.200 -0.035 0.000 2.081 169 E HA 0.123 4.487 4.350 0.025 0.000 0.281 169 E C -0.489 175.986 176.600 -0.208 0.000 0.986 169 E CA -0.687 55.619 56.400 -0.156 0.000 0.796 169 E CB 0.807 30.372 29.700 -0.225 0.000 1.085 169 E HN 0.439 nan 8.360 nan 0.000 0.398 170 N N 3.369 121.959 118.700 -0.182 0.000 2.411 170 N HA -0.005 4.750 4.740 0.025 0.000 0.259 170 N C -0.099 175.286 175.510 -0.208 0.000 1.103 170 N CA 0.147 53.121 53.050 -0.127 0.000 0.954 170 N CB 0.498 38.922 38.487 -0.104 0.000 1.085 170 N HN 0.563 nan 8.380 nan 0.000 0.485 171 H N 2.710 121.748 119.070 -0.053 0.000 2.539 171 H HA 0.155 4.726 4.556 0.025 0.000 0.269 171 H C 0.845 176.140 175.328 -0.055 0.000 0.980 171 H CA 0.551 56.572 56.048 -0.046 0.000 1.152 171 H CB 0.452 30.194 29.762 -0.034 0.000 1.407 171 H HN 0.810 nan 8.280 nan 0.000 0.564 172 G N 1.286 110.092 108.800 0.010 0.000 2.147 172 G HA2 -0.264 3.710 3.960 0.025 0.000 0.244 172 G HA3 -0.264 3.710 3.960 0.025 0.000 0.244 172 G C -0.047 174.836 174.900 -0.029 0.000 1.005 172 G CA 0.379 45.460 45.100 -0.033 0.000 0.713 172 G HN 0.238 nan 8.290 nan 0.000 0.515 173 V N 0.029 119.934 119.914 -0.015 0.000 2.443 173 V HA 0.338 4.472 4.120 0.025 0.000 0.293 173 V C 1.252 177.318 176.094 -0.046 0.000 1.021 173 V CA -0.144 62.140 62.300 -0.026 0.000 0.848 173 V CB 1.547 33.362 31.823 -0.012 0.000 0.998 173 V HN 0.411 nan 8.190 nan 0.000 0.424 174 E N 2.164 122.327 120.200 -0.061 0.000 2.097 174 E HA -0.309 4.055 4.350 0.025 0.000 0.196 174 E C 1.889 178.489 176.600 0.000 0.000 1.000 174 E CA 1.909 58.277 56.400 -0.054 0.000 0.804 174 E CB 0.163 29.846 29.700 -0.027 0.000 0.740 174 E HN 0.797 nan 8.360 nan 0.000 0.454 175 Q N 0.703 120.503 119.800 -0.000 0.000 2.084 175 Q HA -0.226 4.129 4.340 0.025 0.000 0.202 175 Q C 2.213 178.216 176.000 0.005 0.000 0.978 175 Q CA 1.479 57.287 55.803 0.008 0.000 0.844 175 Q CB 0.027 28.764 28.738 -0.003 0.000 0.898 175 Q HN 0.002 nan 8.270 nan 0.000 0.426 176 R N -0.079 120.415 120.500 -0.010 0.000 2.081 176 R HA -0.155 4.200 4.340 0.025 0.000 0.235 176 R C 2.076 178.393 176.300 0.028 0.000 1.131 176 R CA 1.303 57.394 56.100 -0.015 0.000 0.960 176 R CB -0.493 29.774 30.300 -0.055 0.000 0.856 176 R HN 0.361 nan 8.270 nan 0.000 0.436 177 L N 0.821 122.067 121.223 0.039 0.000 2.141 177 L HA -0.036 4.318 4.340 0.025 0.000 0.209 177 L C 2.019 178.948 176.870 0.097 0.000 1.094 177 L CA 1.964 56.844 54.840 0.067 0.000 0.763 177 L CB -0.590 41.484 42.059 0.025 0.000 0.908 177 L HN 0.285 nan 8.230 nan 0.000 0.437 178 E N 0.093 120.349 120.200 0.093 0.000 2.077 178 E HA -0.289 4.076 4.350 0.025 0.000 0.193 178 E C 2.129 178.760 176.600 0.052 0.000 0.989 178 E CA 1.802 58.257 56.400 0.091 0.000 0.800 178 E CB -0.263 29.482 29.700 0.075 0.000 0.746 178 E HN 0.627 nan 8.360 nan 0.000 0.452 179 E N -0.295 119.926 120.200 0.034 0.000 2.077 179 E HA -0.250 4.115 4.350 0.025 0.000 0.193 179 E C 2.100 178.708 176.600 0.013 0.000 0.989 179 E CA 1.279 57.689 56.400 0.016 0.000 0.800 179 E CB -0.041 29.661 29.700 0.004 0.000 0.746 179 E HN 0.425 nan 8.360 nan 0.000 0.452 180 Q N 0.118 119.934 119.800 0.027 0.000 2.119 180 Q HA -0.125 4.230 4.340 0.025 0.000 0.201 180 Q C 2.414 178.423 176.000 0.016 0.000 0.972 180 Q CA 1.185 56.999 55.803 0.020 0.000 0.847 180 Q CB -0.023 28.744 28.738 0.048 0.000 0.903 180 Q HN 0.357 nan 8.270 nan 0.000 0.433 181 L N 0.534 121.783 121.223 0.044 0.000 2.046 181 L HA -0.195 4.160 4.340 0.025 0.000 0.208 181 L C 2.141 179.022 176.870 0.018 0.000 1.077 181 L CA 1.217 56.082 54.840 0.042 0.000 0.747 181 L CB -0.345 41.749 42.059 0.059 0.000 0.896 181 L HN 0.262 nan 8.230 nan 0.000 0.432 182 E N -0.100 120.108 120.200 0.013 0.000 2.106 182 E HA -0.179 4.185 4.350 0.025 0.000 0.192 182 E C 1.934 178.529 176.600 -0.009 0.000 0.984 182 E CA 0.828 57.230 56.400 0.003 0.000 0.806 182 E CB -0.023 29.679 29.700 0.004 0.000 0.750 182 E HN 0.455 nan 8.360 nan 0.000 0.458 183 N N 0.811 119.495 118.700 -0.027 0.000 2.106 183 N HA -0.144 4.610 4.740 0.025 0.000 0.188 183 N C 1.844 177.307 175.510 -0.080 0.000 1.029 183 N CA 0.709 53.722 53.050 -0.061 0.000 0.848 183 N CB -0.267 38.160 38.487 -0.100 0.000 1.007 183 N HN 0.094 nan 8.380 nan 0.000 0.423 184 L N 1.499 122.672 121.223 -0.083 0.000 2.046 184 L HA -0.015 4.340 4.340 0.025 0.000 0.208 184 L C 2.003 178.903 176.870 0.050 0.000 1.077 184 L CA 1.121 55.922 54.840 -0.066 0.000 0.747 184 L CB -0.627 41.417 42.059 -0.024 0.000 0.896 184 L HN 0.084 nan 8.230 nan 0.000 0.432 185 I N -0.227 120.363 120.570 0.034 0.000 2.208 185 I HA -0.239 3.946 4.170 0.025 0.000 0.245 185 I C 2.364 178.499 176.117 0.030 0.000 1.097 185 I CA 1.209 62.530 61.300 0.035 0.000 1.363 185 I CB -1.015 36.993 38.000 0.015 0.000 1.051 185 I HN 0.353 nan 8.210 nan 0.000 0.413 186 E N -0.145 120.070 120.200 0.026 0.000 2.204 186 E HA -0.202 4.163 4.350 0.025 0.000 0.194 186 E C 2.011 178.633 176.600 0.037 0.000 0.989 186 E CA 0.775 57.186 56.400 0.020 0.000 0.824 186 E CB -0.499 29.210 29.700 0.014 0.000 0.756 186 E HN 0.457 nan 8.360 nan 0.000 0.477 187 F N 1.241 121.132 119.950 -0.098 0.000 2.128 187 F HA -0.071 4.471 4.527 0.024 0.000 0.295 187 F C 2.094 177.864 175.800 -0.050 0.000 1.100 187 F CA 0.967 58.904 58.000 -0.105 0.000 1.260 187 F CB -0.213 38.648 39.000 -0.232 0.000 1.009 187 F HN -0.121 nan 8.300 nan 0.000 0.476 188 I N 0.297 120.850 120.570 -0.028 0.000 2.226 188 I HA -0.304 3.880 4.170 0.025 0.000 0.245 188 I C 2.490 178.530 176.117 -0.128 0.000 1.100 188 I CA 1.388 62.633 61.300 -0.091 0.000 1.374 188 I CB -0.504 37.520 38.000 0.040 0.000 1.057 188 I HN 0.077 nan 8.210 nan 0.000 0.413 189 R N 0.659 121.113 120.500 -0.078 0.000 2.120 189 R HA -0.146 4.209 4.340 0.025 0.000 0.234 189 R C 2.466 178.708 176.300 -0.097 0.000 1.123 189 R CA 1.690 57.750 56.100 -0.067 0.000 0.975 189 R CB -0.425 29.854 30.300 -0.036 0.000 0.866 189 R HN 0.481 nan 8.270 nan 0.000 0.446 190 S N 0.290 115.904 115.700 -0.143 0.000 2.469 190 S HA -0.078 4.407 4.470 0.025 0.000 0.238 190 S C 1.676 176.177 174.600 -0.164 0.000 0.998 190 S CA 0.834 58.947 58.200 -0.145 0.000 0.957 190 S CB 0.022 63.118 63.200 -0.172 0.000 0.764 190 S HN 0.122 nan 8.310 nan 0.000 0.514 191 R N 0.353 120.732 120.500 -0.201 0.000 2.317 191 R HA 0.471 4.826 4.340 0.025 0.000 0.208 191 R C 1.327 177.565 176.300 -0.103 0.000 0.914 191 R CA 0.287 56.287 56.100 -0.167 0.000 1.060 191 R CB -0.376 29.800 30.300 -0.206 0.000 1.015 191 R HN 0.453 nan 8.270 nan 0.000 0.498 192 L N -0.564 120.609 121.223 -0.082 0.000 2.640 192 L HA 0.229 4.584 4.340 0.025 0.000 0.230 192 L C 0.499 177.345 176.870 -0.041 0.000 1.123 192 L CA -0.019 54.790 54.840 -0.052 0.000 0.900 192 L CB 0.126 42.161 42.059 -0.039 0.000 1.146 192 L HN -0.013 nan 8.230 nan 0.000 0.484 193 K N 0.000 120.372 120.400 -0.047 0.000 2.780 193 K HA 0.000 4.335 4.320 0.025 0.000 0.191 193 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 193 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 193 K HN 0.000 nan 8.250 nan 0.000 0.543