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 3iet_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGGG LVQPGGSMKI FcAASGFTFS DAWMDWVRQS PEKGLEWVAE DATA SEQUENCE IANNHETYYA ESVKGRFTIT RDDSKSRMSL QLRAEDTGIY YcSGGKVRNA DATA SEQUENCE XYWGQGTTVT VSSKTTTAPS VYPLAPVXXX XXXXSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI EP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 1 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 2 V N 3.827 123.689 119.914 -0.087 0.000 2.555 2 V HA 0.300 4.417 4.120 -0.005 0.000 0.286 2 V C 0.093 176.141 176.094 -0.078 0.000 1.044 2 V CA 0.293 62.497 62.300 -0.160 0.000 1.026 2 V CB 1.379 32.682 31.823 -0.867 0.000 0.981 2 V HN 0.624 nan 8.190 nan 0.000 0.480 3 Q N 4.083 123.916 119.800 0.056 0.000 2.331 3 Q HA 0.670 5.007 4.340 -0.005 0.000 0.272 3 Q C -1.782 174.301 176.000 0.138 0.000 1.062 3 Q CA -0.725 55.119 55.803 0.068 0.000 0.806 3 Q CB 2.516 31.280 28.738 0.043 0.000 1.312 3 Q HN 0.473 nan 8.270 nan 0.000 0.431 4 L N 2.458 123.755 121.223 0.124 0.000 2.376 4 L HA 0.457 4.793 4.340 -0.005 0.000 0.275 4 L C -1.161 175.774 176.870 0.109 0.000 0.987 4 L CA -0.324 54.595 54.840 0.132 0.000 0.828 4 L CB 1.912 44.048 42.059 0.128 0.000 1.249 4 L HN 0.541 nan 8.230 nan 0.000 0.409 5 Q N 2.335 122.193 119.800 0.095 0.000 2.290 5 Q HA 0.602 4.939 4.340 -0.005 0.000 0.269 5 Q C -1.405 174.673 176.000 0.130 0.000 1.016 5 Q CA -0.501 55.362 55.803 0.100 0.000 0.754 5 Q CB 1.617 30.395 28.738 0.066 0.000 1.247 5 Q HN 0.515 nan 8.270 nan 0.000 0.451 6 Q N 1.279 121.181 119.800 0.170 0.000 2.259 6 Q HA 0.720 5.057 4.340 -0.005 0.000 0.249 6 Q C -0.735 175.382 176.000 0.196 0.000 0.914 6 Q CA -0.237 55.714 55.803 0.247 0.000 0.904 6 Q CB 1.861 30.791 28.738 0.320 0.000 1.213 6 Q HN 0.741 nan 8.270 nan 0.000 0.428 7 S N -0.517 115.320 115.700 0.229 0.000 2.618 7 S HA 0.847 5.314 4.470 -0.005 0.000 0.277 7 S C 0.388 175.112 174.600 0.207 0.000 1.138 7 S CA -0.274 58.021 58.200 0.158 0.000 0.844 7 S CB 1.789 65.039 63.200 0.083 0.000 1.127 7 S HN 1.117 nan 8.310 nan 0.000 0.474 8 G N -0.389 108.484 108.800 0.121 0.000 2.201 8 G HA2 0.034 3.991 3.960 -0.005 0.000 0.212 8 G HA3 0.034 3.991 3.960 -0.005 0.000 0.212 8 G C 0.644 175.542 174.900 -0.003 0.000 0.994 8 G CA 0.136 45.312 45.100 0.125 0.000 0.644 8 G HN 1.413 nan 8.290 nan 0.000 0.508 9 G N -0.538 108.236 108.800 -0.044 0.000 2.516 9 G HA2 0.786 4.743 3.960 -0.005 0.000 0.276 9 G HA3 0.786 4.743 3.960 -0.005 0.000 0.276 9 G C 0.822 175.668 174.900 -0.089 0.000 1.390 9 G CA 1.151 46.186 45.100 -0.110 0.000 1.050 9 G HN 1.896 nan 8.290 nan 0.000 0.519 10 G N -2.055 106.685 108.800 -0.100 0.000 2.278 10 G HA2 0.390 4.347 3.960 -0.005 0.000 0.265 10 G HA3 0.390 4.347 3.960 -0.005 0.000 0.265 10 G C -1.432 173.419 174.900 -0.082 0.000 1.329 10 G CA -0.149 44.898 45.100 -0.088 0.000 1.017 10 G HN 1.368 nan 8.290 nan 0.000 0.472 11 L N 0.896 122.081 121.223 -0.064 0.000 2.312 11 L HA 0.795 5.132 4.340 -0.005 0.000 0.281 11 L C 0.392 177.257 176.870 -0.009 0.000 1.070 11 L CA -0.510 54.315 54.840 -0.025 0.000 0.805 11 L CB 1.313 43.375 42.059 0.005 0.000 1.174 11 L HN 1.411 nan 8.230 nan 0.000 0.434 12 V N 1.775 121.692 119.914 0.005 0.000 3.049 12 V HA 0.579 4.696 4.120 -0.005 0.000 0.309 12 V C -0.524 175.588 176.094 0.030 0.000 1.148 12 V CA -1.039 61.263 62.300 0.002 0.000 0.990 12 V CB 1.472 33.274 31.823 -0.035 0.000 1.039 12 V HN 0.807 nan 8.190 nan 0.000 0.430 13 Q N 1.773 121.589 119.800 0.026 0.000 2.306 13 Q HA 0.416 4.753 4.340 -0.005 0.000 0.241 13 Q C -2.495 173.520 176.000 0.024 0.000 0.948 13 Q CA -1.616 54.207 55.803 0.033 0.000 0.886 13 Q CB 0.834 29.588 28.738 0.026 0.000 1.227 13 Q HN 0.548 nan 8.270 nan 0.000 0.457 14 P HA -0.094 nan 4.420 nan 0.000 0.265 14 P C 0.495 177.806 177.300 0.018 0.000 1.187 14 P CA 1.122 64.238 63.100 0.027 0.000 0.766 14 P CB 0.352 32.068 31.700 0.027 0.000 0.820 15 G N 1.216 110.027 108.800 0.017 0.000 2.205 15 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.261 15 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.261 15 G C 0.657 175.558 174.900 0.003 0.000 0.980 15 G CA -0.001 45.105 45.100 0.010 0.000 0.632 15 G HN 0.905 nan 8.290 nan 0.000 0.533 16 G N -0.456 108.343 108.800 -0.001 0.000 2.588 16 G HA2 0.587 4.544 3.960 -0.005 0.000 0.281 16 G HA3 0.587 4.544 3.960 -0.005 0.000 0.281 16 G C 0.013 174.892 174.900 -0.035 0.000 1.236 16 G CA 0.726 45.816 45.100 -0.016 0.000 0.969 16 G HN 0.864 nan 8.290 nan 0.000 0.504 17 S N -0.763 114.904 115.700 -0.055 0.000 2.568 17 S HA 0.740 5.207 4.470 -0.005 0.000 0.302 17 S C -0.404 174.121 174.600 -0.125 0.000 1.082 17 S CA -0.478 57.668 58.200 -0.091 0.000 1.009 17 S CB 1.672 64.826 63.200 -0.078 0.000 1.069 17 S HN 0.700 nan 8.310 nan 0.000 0.500 18 M N 2.198 121.679 119.600 -0.197 0.000 2.414 18 M HA 0.463 4.940 4.480 -0.005 0.000 0.287 18 M C -2.175 173.925 176.300 -0.333 0.000 1.181 18 M CA -0.480 54.681 55.300 -0.231 0.000 0.933 18 M CB 1.829 34.276 32.600 -0.255 0.000 1.732 18 M HN 0.580 nan 8.290 nan 0.000 0.486 19 K N 5.203 125.419 120.400 -0.306 0.000 2.292 19 K HA 0.726 5.043 4.320 -0.005 0.000 0.257 19 K C -1.283 174.970 176.600 -0.578 0.000 0.940 19 K CA -0.700 55.291 56.287 -0.493 0.000 0.811 19 K CB 1.220 33.448 32.500 -0.453 0.000 1.120 19 K HN 0.701 nan 8.250 nan 0.000 0.428 20 I N 0.052 120.164 120.570 -0.763 0.000 2.750 20 I HA 0.626 4.792 4.170 -0.005 0.000 0.308 20 I C -1.136 174.594 176.117 -0.644 0.000 1.016 20 I CA -1.022 59.936 61.300 -0.569 0.000 1.098 20 I CB 1.270 38.938 38.000 -0.552 0.000 1.279 20 I HN 0.370 nan 8.210 nan 0.000 0.454 21 F N 2.654 122.650 119.950 0.077 0.000 2.577 21 F HA 0.644 5.168 4.527 -0.005 0.000 0.318 21 F C -0.319 175.712 175.800 0.384 0.000 1.065 21 F CA -0.789 57.339 58.000 0.213 0.000 0.929 21 F CB 1.902 40.951 39.000 0.081 0.000 1.237 21 F HN 0.606 nan 8.300 nan 0.000 0.468 22 c N 2.363 121.263 118.600 0.499 0.000 2.396 22 c HA 0.924 5.491 4.570 -0.005 0.000 0.321 22 c C -0.695 173.474 174.090 0.132 0.000 1.233 22 c CA -0.264 56.218 56.329 0.255 0.000 1.440 22 c CB -0.300 42.218 42.510 0.015 0.000 2.110 22 c HN 0.969 nan 8.230 nan 0.000 0.473 23 A N 4.240 127.104 122.820 0.073 0.000 2.342 23 A HA 0.950 5.266 4.320 -0.005 0.000 0.323 23 A C -0.337 177.232 177.584 -0.025 0.000 1.125 23 A CA 0.014 52.035 52.037 -0.027 0.000 0.785 23 A CB 1.224 20.203 19.000 -0.034 0.000 1.221 23 A HN 1.847 nan 8.150 nan 0.000 0.463 24 A N 1.300 124.049 122.820 -0.119 0.000 2.423 24 A HA 0.974 5.291 4.320 -0.005 0.000 0.304 24 A C -0.059 177.405 177.584 -0.201 0.000 1.104 24 A CA 0.067 52.066 52.037 -0.064 0.000 0.757 24 A CB 1.386 20.434 19.000 0.081 0.000 1.313 24 A HN 2.269 nan 8.150 nan 0.000 0.423 25 S N -1.311 114.293 115.700 -0.160 0.000 2.588 25 S HA 0.723 5.190 4.470 -0.005 0.000 0.269 25 S C 0.332 174.874 174.600 -0.096 0.000 1.157 25 S CA 0.150 58.236 58.200 -0.189 0.000 0.824 25 S CB 0.999 64.143 63.200 -0.094 0.000 1.126 25 S HN 2.693 nan 8.310 nan 0.000 0.464 26 G N -0.026 108.733 108.800 -0.069 0.000 2.175 26 G HA2 -0.011 3.946 3.960 -0.005 0.000 0.244 26 G HA3 -0.011 3.946 3.960 -0.005 0.000 0.244 26 G C -0.230 174.791 174.900 0.201 0.000 0.982 26 G CA 0.503 45.642 45.100 0.064 0.000 0.641 26 G HN 2.010 nan 8.290 nan 0.000 0.527 27 F N -2.436 117.514 119.950 -0.001 0.000 2.773 27 F HA 0.708 5.232 4.527 -0.005 0.000 0.314 27 F C -0.176 175.671 175.800 0.079 0.000 1.160 27 F CA -0.948 57.069 58.000 0.028 0.000 0.920 27 F CB 0.462 39.469 39.000 0.012 0.000 1.323 27 F HN -0.010 nan 8.300 nan 0.000 0.457 28 T N 3.083 117.782 114.554 0.242 0.000 2.978 28 T HA 0.089 4.436 4.350 -0.005 0.000 0.278 28 T C 0.717 175.550 174.700 0.223 0.000 0.945 28 T CA 0.102 62.294 62.100 0.153 0.000 1.070 28 T CB -0.545 68.409 68.868 0.144 0.000 0.948 28 T HN 0.572 nan 8.240 nan 0.000 0.617 29 F N 3.492 123.385 119.950 -0.095 0.000 2.120 29 F HA -0.232 4.293 4.527 -0.004 0.000 0.300 29 F C 2.579 178.458 175.800 0.132 0.000 1.095 29 F CA 2.089 60.075 58.000 -0.025 0.000 1.249 29 F CB -0.360 38.544 39.000 -0.160 0.000 0.995 29 F HN 0.588 nan 8.300 nan 0.000 0.480 30 S N -1.004 114.811 115.700 0.191 0.000 2.440 30 S HA -0.195 4.272 4.470 -0.005 0.000 0.238 30 S C 1.519 176.166 174.600 0.078 0.000 1.010 30 S CA 1.489 59.779 58.200 0.150 0.000 0.972 30 S CB -0.560 62.738 63.200 0.162 0.000 0.774 30 S HN 0.416 nan 8.310 nan 0.000 0.501 31 D N 1.929 122.378 120.400 0.082 0.000 2.348 31 D HA 0.380 5.017 4.640 -0.005 0.000 0.211 31 D C 0.628 176.959 176.300 0.052 0.000 0.998 31 D CA 0.620 54.662 54.000 0.070 0.000 0.873 31 D CB 0.102 40.960 40.800 0.097 0.000 0.925 31 D HN 0.591 nan 8.370 nan 0.000 0.524 32 A N 0.360 123.187 122.820 0.013 0.000 2.309 32 A HA 0.313 4.630 4.320 -0.005 0.000 0.298 32 A C -0.712 176.879 177.584 0.012 0.000 1.165 32 A CA -0.510 51.528 52.037 0.002 0.000 0.821 32 A CB 0.588 19.593 19.000 0.007 0.000 1.102 32 A HN 0.135 nan 8.150 nan 0.000 0.500 33 W N 4.814 126.040 121.300 -0.122 0.000 2.335 33 W HA 0.501 5.153 4.660 -0.013 0.000 0.306 33 W C -1.089 175.350 176.519 -0.135 0.000 1.216 33 W CA -1.195 56.090 57.345 -0.101 0.000 1.237 33 W CB 0.791 30.207 29.460 -0.075 0.000 1.243 33 W HN 0.461 nan 8.180 nan 0.000 0.493 34 M N 5.625 125.346 119.600 0.201 0.000 2.508 34 M HA 0.352 4.829 4.480 -0.005 0.000 0.327 34 M C -0.508 175.784 176.300 -0.014 0.000 1.160 34 M CA -0.409 54.877 55.300 -0.023 0.000 0.980 34 M CB 1.746 34.304 32.600 -0.070 0.000 1.693 34 M HN 0.311 nan 8.290 nan 0.000 0.452 35 D N 0.663 120.957 120.400 -0.176 0.000 2.645 35 D HA 0.412 5.049 4.640 -0.005 0.000 0.228 35 D C -1.505 174.640 176.300 -0.257 0.000 1.148 35 D CA -0.178 53.774 54.000 -0.079 0.000 0.860 35 D CB 2.073 42.855 40.800 -0.029 0.000 1.548 35 D HN 0.493 nan 8.370 nan 0.000 0.460 36 W N 0.988 122.267 121.300 -0.036 0.000 2.433 36 W HA 0.497 5.153 4.660 -0.007 0.000 0.315 36 W C -0.369 176.108 176.519 -0.070 0.000 1.087 36 W CA -0.511 56.815 57.345 -0.031 0.000 1.205 36 W CB 1.495 30.966 29.460 0.020 0.000 1.288 36 W HN -0.067 nan 8.180 nan 0.000 0.504 37 V N 4.654 124.705 119.914 0.228 0.000 2.577 37 V HA 0.520 4.637 4.120 -0.005 0.000 0.303 37 V C -0.162 176.059 176.094 0.212 0.000 1.042 37 V CA -1.326 61.097 62.300 0.204 0.000 0.872 37 V CB 1.570 33.538 31.823 0.242 0.000 0.998 37 V HN 0.592 nan 8.190 nan 0.000 0.423 38 R N 3.429 123.915 120.500 -0.023 0.000 2.720 38 R HA 0.847 5.183 4.340 -0.005 0.000 0.272 38 R C -0.828 175.462 176.300 -0.016 0.000 0.991 38 R CA -0.860 55.076 56.100 -0.273 0.000 1.010 38 R CB 2.121 31.868 30.300 -0.922 0.000 1.141 38 R HN 0.659 nan 8.270 nan 0.000 0.494 39 Q N 1.298 121.081 119.800 -0.028 0.000 2.331 39 Q HA 0.417 4.754 4.340 -0.005 0.000 0.272 39 Q C -1.746 174.279 176.000 0.043 0.000 1.062 39 Q CA -0.610 55.248 55.803 0.091 0.000 0.806 39 Q CB 2.262 31.155 28.738 0.260 0.000 1.312 39 Q HN 0.927 nan 8.270 nan 0.000 0.431 40 S N 1.982 117.717 115.700 0.057 0.000 2.550 40 S HA 0.528 4.995 4.470 -0.005 0.000 0.270 40 S C -2.517 172.122 174.600 0.064 0.000 1.145 40 S CA -1.137 57.100 58.200 0.061 0.000 0.852 40 S CB 1.668 64.901 63.200 0.056 0.000 1.119 40 S HN 0.486 nan 8.310 nan 0.000 0.465 41 P HA -0.105 nan 4.420 nan 0.000 0.215 41 P C -0.267 177.065 177.300 0.053 0.000 1.163 41 P CA 1.550 64.687 63.100 0.062 0.000 0.894 41 P CB -0.210 31.530 31.700 0.067 0.000 0.791 42 E N -0.511 119.720 120.200 0.052 0.000 2.343 42 E HA 0.208 4.554 4.350 -0.005 0.000 0.269 42 E C 0.598 177.225 176.600 0.045 0.000 1.047 42 E CA -0.291 56.136 56.400 0.045 0.000 0.874 42 E CB 0.171 29.897 29.700 0.044 0.000 1.033 42 E HN 0.025 nan 8.360 nan 0.000 0.409 43 K N 0.599 121.023 120.400 0.041 0.000 3.483 43 K HA -0.284 4.033 4.320 -0.005 0.000 0.288 43 K C 1.081 177.711 176.600 0.049 0.000 0.894 43 K CA 0.950 57.263 56.287 0.042 0.000 1.245 43 K CB -1.826 30.698 32.500 0.040 0.000 1.368 43 K HN 0.932 nan 8.250 nan 0.000 0.477 44 G N 0.819 109.650 108.800 0.052 0.000 2.556 44 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.283 44 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.283 44 G C -0.189 174.759 174.900 0.079 0.000 1.177 44 G CA 0.300 45.436 45.100 0.060 0.000 0.978 44 G HN 0.162 nan 8.290 nan 0.000 0.554 45 L N 1.931 123.209 121.223 0.091 0.000 2.281 45 L HA 0.507 4.844 4.340 -0.005 0.000 0.285 45 L C 0.218 177.166 176.870 0.130 0.000 1.074 45 L CA -0.124 54.797 54.840 0.134 0.000 0.817 45 L CB 0.916 43.062 42.059 0.145 0.000 1.168 45 L HN 0.629 nan 8.230 nan 0.000 0.434 46 E N 2.617 122.895 120.200 0.130 0.000 2.248 46 E HA 0.177 4.524 4.350 -0.005 0.000 0.267 46 E C -1.385 175.330 176.600 0.192 0.000 0.877 46 E CA -0.871 55.616 56.400 0.144 0.000 0.759 46 E CB 1.770 31.521 29.700 0.084 0.000 1.182 46 E HN 0.403 nan 8.360 nan 0.000 0.418 47 W N 3.632 124.968 121.300 0.060 0.000 2.210 47 W HA 0.168 4.831 4.660 0.004 0.000 0.330 47 W C -0.273 176.295 176.519 0.082 0.000 1.334 47 W CA 0.147 57.528 57.345 0.060 0.000 1.227 47 W CB 0.705 30.181 29.460 0.028 0.000 1.178 47 W HN 0.386 nan 8.180 nan 0.000 0.560 48 V N 4.456 123.953 119.914 -0.694 0.000 2.911 48 V HA 0.503 4.620 4.120 -0.005 0.000 0.237 48 V C 0.671 176.188 176.094 -0.962 0.000 1.156 48 V CA 0.857 62.821 62.300 -0.560 0.000 1.180 48 V CB -0.345 31.429 31.823 -0.082 0.000 0.932 48 V HN 0.763 nan 8.190 nan 0.000 0.483 49 A N 0.271 122.453 122.820 -1.064 0.000 2.586 49 A HA 0.730 5.047 4.320 -0.005 0.000 0.291 49 A C -1.413 176.131 177.584 -0.068 0.000 1.062 49 A CA -0.288 51.347 52.037 -0.670 0.000 0.666 49 A CB 1.497 20.359 19.000 -0.230 0.000 1.281 49 A HN 0.338 nan 8.150 nan 0.000 0.421 50 E N 0.403 120.736 120.200 0.220 0.000 2.408 50 E HA 0.823 5.169 4.350 -0.005 0.000 0.275 50 E C -1.539 175.235 176.600 0.290 0.000 0.935 50 E CA -0.651 56.001 56.400 0.420 0.000 0.775 50 E CB 2.038 32.164 29.700 0.711 0.000 1.277 50 E HN 0.990 nan 8.360 nan 0.000 0.455 51 I N 0.781 121.530 120.570 0.297 0.000 3.279 51 I HA 0.527 4.694 4.170 -0.005 0.000 0.315 51 I C 0.811 177.062 176.117 0.224 0.000 1.187 51 I CA 0.031 61.458 61.300 0.211 0.000 0.953 51 I CB 1.937 40.004 38.000 0.112 0.000 1.279 51 I HN 0.921 nan 8.210 nan 0.000 0.465 52 A N 2.789 125.582 122.820 -0.045 0.000 4.110 52 A HA -0.340 3.976 4.320 -0.005 0.000 0.235 52 A C 1.117 178.658 177.584 -0.072 0.000 0.729 52 A CA 2.717 54.720 52.037 -0.056 0.000 1.089 52 A CB -1.899 17.073 19.000 -0.047 0.000 1.235 52 A HN 0.838 nan 8.150 nan 0.000 0.592 53 N N 0.400 119.053 118.700 -0.080 0.000 2.295 53 N HA 0.058 4.795 4.740 -0.005 0.000 0.221 53 N C -0.179 175.300 175.510 -0.053 0.000 1.129 53 N CA 0.455 53.455 53.050 -0.082 0.000 0.836 53 N CB -0.185 38.220 38.487 -0.137 0.000 1.040 53 N HN 0.650 nan 8.380 nan 0.000 0.494 54 N N 1.330 119.979 118.700 -0.085 0.000 2.727 54 N HA -0.209 4.528 4.740 -0.005 0.000 0.249 54 N C -0.846 174.659 175.510 -0.008 0.000 1.048 54 N CA 0.641 53.624 53.050 -0.113 0.000 0.714 54 N CB -1.588 36.858 38.487 -0.068 0.000 0.959 54 N HN 0.631 nan 8.380 nan 0.000 0.544 55 H N -1.711 117.357 119.070 -0.004 0.000 2.690 55 H HA -0.204 4.348 4.556 -0.006 0.000 0.309 55 H C 0.546 175.884 175.328 0.018 0.000 1.138 55 H CA 0.849 56.909 56.048 0.019 0.000 1.142 55 H CB -0.908 28.882 29.762 0.046 0.000 1.410 55 H HN 0.540 nan 8.280 nan 0.000 0.409 56 E N 1.868 122.131 120.200 0.105 0.000 2.413 56 E HA 0.093 4.440 4.350 -0.005 0.000 0.263 56 E C 0.515 177.142 176.600 0.046 0.000 1.015 56 E CA 0.626 57.049 56.400 0.038 0.000 0.916 56 E CB 0.680 30.405 29.700 0.042 0.000 0.947 56 E HN 0.369 nan 8.360 nan 0.000 0.440 57 T N 1.234 115.720 114.554 -0.115 0.000 2.908 57 T HA 0.575 4.922 4.350 -0.005 0.000 0.290 57 T C -1.074 173.408 174.700 -0.364 0.000 1.034 57 T CA -0.701 61.335 62.100 -0.107 0.000 1.010 57 T CB 0.757 69.575 68.868 -0.083 0.000 1.068 57 T HN 0.379 nan 8.240 nan 0.000 0.481 58 Y N -0.400 119.859 120.300 -0.069 0.000 2.571 58 Y HA 0.614 5.163 4.550 -0.001 0.000 0.341 58 Y C -1.282 174.530 175.900 -0.147 0.000 1.076 58 Y CA -1.250 56.908 58.100 0.097 0.000 1.029 58 Y CB 2.087 40.759 38.460 0.354 0.000 1.308 58 Y HN 0.734 nan 8.280 nan 0.000 0.461 59 Y N 0.369 120.890 120.300 0.368 0.000 2.477 59 Y HA 0.716 5.262 4.550 -0.006 0.000 0.347 59 Y C 0.197 176.098 175.900 0.001 0.000 0.981 59 Y CA -1.539 56.562 58.100 0.002 0.000 1.033 59 Y CB 1.705 40.164 38.460 -0.001 0.000 1.245 59 Y HN 0.745 nan 8.280 nan 0.000 0.455 60 A N 1.379 124.057 122.820 -0.237 0.000 2.507 60 A HA 0.055 4.372 4.320 -0.005 0.000 0.235 60 A C 1.360 178.989 177.584 0.075 0.000 1.070 60 A CA -0.023 52.038 52.037 0.040 0.000 0.768 60 A CB 0.251 19.192 19.000 -0.099 0.000 1.011 60 A HN 0.972 nan 8.150 nan 0.000 0.502 61 E N 0.952 121.223 120.200 0.117 0.000 2.118 61 E HA -0.175 4.172 4.350 -0.005 0.000 0.195 61 E C 2.087 178.675 176.600 -0.021 0.000 0.992 61 E CA 2.163 58.602 56.400 0.064 0.000 0.804 61 E CB -0.138 29.607 29.700 0.074 0.000 0.741 61 E HN 0.815 nan 8.360 nan 0.000 0.458 62 S N -1.118 114.550 115.700 -0.054 0.000 2.561 62 S HA -0.055 4.412 4.470 -0.005 0.000 0.225 62 S C 1.604 176.058 174.600 -0.243 0.000 0.977 62 S CA 0.682 58.816 58.200 -0.109 0.000 0.926 62 S CB 0.291 63.443 63.200 -0.080 0.000 0.769 62 S HN 0.240 nan 8.310 nan 0.000 0.533 63 V N -2.952 116.761 119.914 -0.335 0.000 3.502 63 V HA 0.435 4.552 4.120 -0.005 0.000 0.288 63 V C 0.379 176.207 176.094 -0.443 0.000 1.461 63 V CA -0.554 61.343 62.300 -0.671 0.000 1.029 63 V CB -0.621 30.464 31.823 -1.231 0.000 0.843 63 V HN 0.270 nan 8.190 nan 0.000 0.438 64 K N 1.633 121.892 120.400 -0.235 0.000 2.430 64 K HA 0.369 4.686 4.320 -0.005 0.000 0.280 64 K C 1.307 177.772 176.600 -0.226 0.000 1.063 64 K CA 1.379 57.539 56.287 -0.211 0.000 1.071 64 K CB -0.105 32.362 32.500 -0.056 0.000 0.899 64 K HN 0.848 nan 8.250 nan 0.000 0.473 65 G N 4.274 112.892 108.800 -0.304 0.000 2.279 65 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.223 65 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.223 65 G C 0.914 175.733 174.900 -0.135 0.000 1.015 65 G CA 0.187 45.171 45.100 -0.193 0.000 0.621 65 G HN 0.679 nan 8.290 nan 0.000 0.506 66 R N -0.886 119.548 120.500 -0.111 0.000 2.225 66 R HA 0.386 4.723 4.340 -0.005 0.000 0.194 66 R C 0.182 176.672 176.300 0.316 0.000 0.957 66 R CA 0.325 56.461 56.100 0.060 0.000 1.042 66 R CB 0.292 30.629 30.300 0.062 0.000 1.004 66 R HN 0.273 nan 8.270 nan 0.000 0.509 67 F N 0.625 120.458 119.950 -0.195 0.000 2.458 67 F HA 0.415 4.939 4.527 -0.005 0.000 0.330 67 F C 0.220 175.930 175.800 -0.150 0.000 1.082 67 F CA -1.227 56.695 58.000 -0.130 0.000 0.995 67 F CB 1.996 40.987 39.000 -0.014 0.000 1.170 67 F HN -0.326 nan 8.300 nan 0.000 0.478 68 T N 4.016 118.664 114.554 0.157 0.000 2.937 68 T HA 0.464 4.811 4.350 -0.005 0.000 0.297 68 T C -0.699 174.131 174.700 0.216 0.000 0.991 68 T CA -0.371 61.856 62.100 0.211 0.000 0.990 68 T CB 1.362 70.266 68.868 0.061 0.000 0.991 68 T HN 0.490 nan 8.240 nan 0.000 0.440 69 I N 2.550 123.326 120.570 0.344 0.000 2.437 69 I HA 0.700 4.867 4.170 -0.005 0.000 0.298 69 I C -0.419 175.790 176.117 0.153 0.000 0.984 69 I CA 0.007 61.418 61.300 0.186 0.000 1.214 69 I CB 1.466 39.559 38.000 0.154 0.000 1.365 69 I HN 0.515 nan 8.210 nan 0.000 0.469 70 T N 6.349 120.985 114.554 0.137 0.000 2.868 70 T HA 0.567 4.913 4.350 -0.005 0.000 0.306 70 T C -1.378 173.391 174.700 0.115 0.000 1.224 70 T CA -0.707 61.457 62.100 0.106 0.000 1.012 70 T CB 1.566 70.482 68.868 0.080 0.000 1.221 70 T HN 0.801 nan 8.240 nan 0.000 0.499 71 R N 1.249 121.787 120.500 0.065 0.000 2.799 71 R HA 0.749 5.085 4.340 -0.005 0.000 0.270 71 R C -2.072 174.267 176.300 0.064 0.000 1.010 71 R CA -0.897 55.255 56.100 0.085 0.000 0.916 71 R CB 1.785 32.132 30.300 0.078 0.000 1.228 71 R HN 0.481 nan 8.270 nan 0.000 0.469 72 D N 0.710 121.159 120.400 0.082 0.000 2.402 72 D HA 0.166 4.803 4.640 -0.005 0.000 0.252 72 D C -0.477 175.854 176.300 0.052 0.000 1.294 72 D CA -0.365 53.674 54.000 0.065 0.000 0.948 72 D CB 1.563 42.376 40.800 0.021 0.000 1.202 72 D HN 0.510 nan 8.370 nan 0.000 0.561 73 D N 0.946 121.464 120.400 0.197 0.000 2.178 73 D HA -0.157 4.479 4.640 -0.005 0.000 0.202 73 D C 1.998 178.356 176.300 0.096 0.000 0.974 73 D CA 1.108 55.281 54.000 0.288 0.000 0.841 73 D CB 0.111 41.121 40.800 0.350 0.000 0.953 73 D HN 0.492 nan 8.370 nan 0.000 0.478 74 S N 0.039 115.773 115.700 0.057 0.000 2.423 74 S HA -0.084 4.383 4.470 -0.005 0.000 0.231 74 S C 1.526 176.094 174.600 -0.054 0.000 1.014 74 S CA 0.711 58.916 58.200 0.009 0.000 0.965 74 S CB 0.016 63.227 63.200 0.018 0.000 0.785 74 S HN 0.037 nan 8.310 nan 0.000 0.495 75 K N 0.908 121.247 120.400 -0.103 0.000 2.358 75 K HA 0.320 4.637 4.320 -0.005 0.000 0.197 75 K C 0.207 176.624 176.600 -0.305 0.000 1.025 75 K CA 0.252 56.445 56.287 -0.158 0.000 1.104 75 K CB 0.262 32.692 32.500 -0.117 0.000 0.855 75 K HN 0.345 nan 8.250 nan 0.000 0.531 76 S N 1.670 117.084 115.700 -0.477 0.000 3.550 76 S HA -0.189 4.278 4.470 -0.005 0.000 0.372 76 S C -0.288 173.609 174.600 -1.171 0.000 0.966 76 S CA 0.826 58.417 58.200 -1.014 0.000 1.229 76 S CB -0.929 61.917 63.200 -0.589 0.000 0.917 76 S HN 0.382 nan 8.310 nan 0.000 0.496 77 R N -0.240 119.635 120.500 -1.042 0.000 2.698 77 R HA 0.761 5.098 4.340 -0.005 0.000 0.275 77 R C -0.118 176.091 176.300 -0.153 0.000 1.001 77 R CA -0.776 55.058 56.100 -0.443 0.000 0.896 77 R CB 1.684 31.885 30.300 -0.165 0.000 1.218 77 R HN 0.483 nan 8.270 nan 0.000 0.462 78 M N -0.794 118.876 119.600 0.116 0.000 2.667 78 M HA 0.722 5.198 4.480 -0.005 0.000 0.286 78 M C -1.051 175.444 176.300 0.326 0.000 1.270 78 M CA -0.636 54.819 55.300 0.259 0.000 0.826 78 M CB 2.582 35.390 32.600 0.346 0.000 1.743 78 M HN 0.605 nan 8.290 nan 0.000 0.460 79 S N 0.750 116.624 115.700 0.291 0.000 2.596 79 S HA 0.844 5.310 4.470 -0.005 0.000 0.270 79 S C -1.796 172.793 174.600 -0.018 0.000 1.155 79 S CA -0.879 57.376 58.200 0.091 0.000 0.827 79 S CB 2.067 65.134 63.200 -0.222 0.000 1.130 79 S HN 1.058 nan 8.310 nan 0.000 0.467 80 L N 1.817 122.772 121.223 -0.446 0.000 2.406 80 L HA 0.653 4.990 4.340 -0.005 0.000 0.270 80 L C -0.732 175.774 176.870 -0.607 0.000 0.982 80 L CA -0.174 54.317 54.840 -0.581 0.000 0.843 80 L CB 1.859 43.223 42.059 -1.159 0.000 1.225 80 L HN 0.942 nan 8.230 nan 0.000 0.412 81 Q N 4.343 123.901 119.800 -0.403 0.000 2.235 81 Q HA 0.862 5.199 4.340 -0.005 0.000 0.250 81 Q C -1.789 173.947 176.000 -0.440 0.000 0.909 81 Q CA 0.006 55.583 55.803 -0.377 0.000 0.910 81 Q CB 1.282 29.892 28.738 -0.212 0.000 1.223 81 Q HN 0.732 nan 8.270 nan 0.000 0.432 82 L N 2.975 124.235 121.223 0.062 0.000 2.731 82 L HA 0.527 4.863 4.340 -0.005 0.000 0.256 82 L C -1.197 175.711 176.870 0.064 0.000 0.947 82 L CA -0.796 54.095 54.840 0.085 0.000 0.914 82 L CB 2.109 44.185 42.059 0.029 0.000 1.470 82 L HN 0.831 nan 8.230 nan 0.000 0.421 83 R N 1.020 121.568 120.500 0.079 0.000 2.888 83 R HA 0.831 5.168 4.340 -0.005 0.000 0.264 83 R C 0.527 176.870 176.300 0.071 0.000 1.045 83 R CA -0.315 55.821 56.100 0.060 0.000 0.962 83 R CB 1.383 31.709 30.300 0.044 0.000 1.210 83 R HN 0.517 nan 8.270 nan 0.000 0.479 84 A N 0.977 123.834 122.820 0.061 0.000 1.958 84 A HA -0.230 4.086 4.320 -0.005 0.000 0.221 84 A C 1.536 179.168 177.584 0.079 0.000 1.178 84 A CA 1.861 53.939 52.037 0.070 0.000 0.642 84 A CB -0.744 18.289 19.000 0.056 0.000 0.816 84 A HN 0.845 nan 8.150 nan 0.000 0.453 85 E N 0.298 120.539 120.200 0.070 0.000 2.482 85 E HA -0.107 4.240 4.350 -0.005 0.000 0.196 85 E C 0.213 176.872 176.600 0.099 0.000 1.047 85 E CA 0.841 57.282 56.400 0.069 0.000 0.869 85 E CB -0.478 29.249 29.700 0.045 0.000 0.836 85 E HN 0.610 nan 8.360 nan 0.000 0.520 86 D N 1.404 121.887 120.400 0.138 0.000 2.349 86 D HA -0.000 4.637 4.640 -0.005 0.000 0.215 86 D C 0.035 176.506 176.300 0.286 0.000 1.016 86 D CA 0.353 54.498 54.000 0.241 0.000 0.870 86 D CB 0.109 41.084 40.800 0.293 0.000 0.917 86 D HN 0.028 nan 8.370 nan 0.000 0.524 87 T N 0.812 115.479 114.554 0.188 0.000 2.928 87 T HA 0.439 4.786 4.350 -0.005 0.000 0.305 87 T C 0.634 175.452 174.700 0.196 0.000 1.035 87 T CA 0.297 62.506 62.100 0.181 0.000 1.145 87 T CB 1.262 70.209 68.868 0.131 0.000 0.963 87 T HN 0.264 nan 8.240 nan 0.000 0.545 88 G N 1.940 110.879 108.800 0.231 0.000 2.324 88 G HA2 0.354 4.311 3.960 -0.005 0.000 0.293 88 G HA3 0.354 4.311 3.960 -0.005 0.000 0.293 88 G C -1.568 173.433 174.900 0.169 0.000 1.297 88 G CA -1.111 44.076 45.100 0.145 0.000 0.853 88 G HN 0.706 nan 8.290 nan 0.000 0.535 89 I N 0.715 121.296 120.570 0.018 0.000 2.342 89 I HA 0.360 4.527 4.170 -0.005 0.000 0.291 89 I C -0.814 175.167 176.117 -0.226 0.000 1.010 89 I CA -0.530 60.714 61.300 -0.093 0.000 1.308 89 I CB 0.907 38.755 38.000 -0.254 0.000 1.400 89 I HN 0.314 nan 8.210 nan 0.000 0.488 90 Y N 6.012 126.170 120.300 -0.236 0.000 2.335 90 Y HA 0.423 4.971 4.550 -0.005 0.000 0.339 90 Y C -0.516 175.386 175.900 0.003 0.000 0.987 90 Y CA -0.573 57.494 58.100 -0.056 0.000 1.140 90 Y CB 0.762 39.228 38.460 0.011 0.000 1.173 90 Y HN 0.320 nan 8.280 nan 0.000 0.486 91 Y N 1.507 122.067 120.300 0.432 0.000 2.360 91 Y HA 0.407 4.954 4.550 -0.006 0.000 0.337 91 Y C 0.176 176.091 175.900 0.025 0.000 1.039 91 Y CA -1.254 57.017 58.100 0.286 0.000 1.109 91 Y CB 1.245 39.898 38.460 0.321 0.000 1.201 91 Y HN 0.616 nan 8.280 nan 0.000 0.458 92 c N 3.018 121.562 118.600 -0.093 0.000 2.435 92 c HA 0.772 5.339 4.570 -0.005 0.000 0.375 92 c C 0.153 173.991 174.090 -0.419 0.000 1.281 92 c CA 0.020 55.955 56.329 -0.657 0.000 1.963 92 c CB -0.664 41.487 42.510 -0.598 0.000 2.490 92 c HN 0.820 nan 8.230 nan 0.000 0.557 93 S N 3.175 118.534 115.700 -0.568 0.000 2.536 93 S HA 0.911 5.378 4.470 -0.005 0.000 0.271 93 S C -0.443 173.884 174.600 -0.455 0.000 1.134 93 S CA 0.386 58.183 58.200 -0.672 0.000 0.897 93 S CB 1.417 63.816 63.200 -1.334 0.000 1.094 93 S HN 1.739 nan 8.310 nan 0.000 0.473 94 G N 0.998 109.599 108.800 -0.332 0.000 2.340 94 G HA2 0.701 4.658 3.960 -0.005 0.000 0.299 94 G HA3 0.701 4.658 3.960 -0.005 0.000 0.299 94 G C -0.284 174.518 174.900 -0.163 0.000 1.291 94 G CA 0.135 45.096 45.100 -0.231 0.000 0.841 94 G HN 1.755 nan 8.290 nan 0.000 0.500 95 G N -1.499 107.215 108.800 -0.143 0.000 2.341 95 G HA2 0.393 4.349 3.960 -0.005 0.000 0.293 95 G HA3 0.393 4.349 3.960 -0.005 0.000 0.293 95 G C 0.179 175.061 174.900 -0.030 0.000 1.298 95 G CA 0.203 45.223 45.100 -0.133 0.000 0.868 95 G HN 0.674 nan 8.290 nan 0.000 0.540 96 K N -0.776 119.621 120.400 -0.005 0.000 2.217 96 K HA 0.072 4.389 4.320 -0.005 0.000 0.202 96 K C 2.184 178.819 176.600 0.059 0.000 1.051 96 K CA 1.314 57.633 56.287 0.052 0.000 0.952 96 K CB 0.009 32.537 32.500 0.047 0.000 0.736 96 K HN 0.184 nan 8.250 nan 0.000 0.453 97 V N 0.551 120.452 119.914 -0.021 0.000 3.235 97 V HA -0.019 4.098 4.120 -0.005 0.000 0.259 97 V C 0.107 176.148 176.094 -0.089 0.000 1.133 97 V CA 0.047 62.320 62.300 -0.044 0.000 1.128 97 V CB -0.840 30.922 31.823 -0.102 0.000 0.757 97 V HN 0.478 nan 8.190 nan 0.000 0.469 98 R N 1.545 121.966 120.500 -0.132 0.000 1.272 98 R HA -0.207 4.130 4.340 -0.005 0.000 0.419 98 R C 0.052 176.172 176.300 -0.299 0.000 1.318 98 R CA 0.784 56.695 56.100 -0.314 0.000 1.012 98 R CB -1.984 27.953 30.300 -0.606 0.000 3.123 98 R HN 0.436 nan 8.270 nan 0.000 0.502 99 N N -0.597 117.907 118.700 -0.327 0.000 2.741 99 N HA -0.245 4.492 4.740 -0.005 0.000 0.251 99 N C 0.197 175.682 175.510 -0.041 0.000 1.112 99 N CA 1.576 54.482 53.050 -0.239 0.000 0.750 99 N CB -1.270 37.177 38.487 -0.068 0.000 1.119 99 N HN 0.891 nan 8.380 nan 0.000 0.561 103 W N 1.008 122.350 121.300 0.070 0.000 2.957 103 W HA 0.706 5.361 4.660 -0.008 0.000 0.336 103 W C 0.331 176.882 176.519 0.054 0.000 1.087 103 W CA -1.097 56.252 57.345 0.006 0.000 1.235 103 W CB 1.949 31.340 29.460 -0.115 0.000 1.399 103 W HN 0.770 nan 8.180 nan 0.000 0.480 104 G N 1.079 110.041 108.800 0.270 0.000 2.611 104 G HA2 0.193 4.150 3.960 -0.005 0.000 0.273 104 G HA3 0.193 4.150 3.960 -0.005 0.000 0.273 104 G C 0.752 175.850 174.900 0.330 0.000 1.305 104 G CA -0.292 44.958 45.100 0.250 0.000 1.010 104 G HN 0.621 nan 8.290 nan 0.000 0.509 105 Q N -0.757 119.206 119.800 0.270 0.000 2.369 105 Q HA 0.270 4.607 4.340 -0.005 0.000 0.206 105 Q C 0.996 177.227 176.000 0.385 0.000 0.963 105 Q CA 0.881 56.849 55.803 0.275 0.000 0.894 105 Q CB -0.221 28.621 28.738 0.173 0.000 0.965 105 Q HN 1.575 nan 8.270 nan 0.000 0.475 106 G N 0.004 109.032 108.800 0.382 0.000 2.699 106 G HA2 -0.160 3.797 3.960 -0.005 0.000 0.686 106 G HA3 -0.160 3.797 3.960 -0.005 0.000 0.686 106 G C -0.914 174.066 174.900 0.133 0.000 1.301 106 G CA -0.191 45.048 45.100 0.232 0.000 0.816 106 G HN 0.343 nan 8.290 nan 0.000 0.595 107 T N -0.406 114.206 114.554 0.097 0.000 2.909 107 T HA 0.729 5.076 4.350 -0.005 0.000 0.299 107 T C 0.082 174.805 174.700 0.038 0.000 1.073 107 T CA 0.478 62.622 62.100 0.073 0.000 0.999 107 T CB 1.677 70.602 68.868 0.095 0.000 1.098 107 T HN 1.019 nan 8.240 nan 0.000 0.477 108 T N 2.930 117.487 114.554 0.005 0.000 2.806 108 T HA 0.547 4.894 4.350 -0.005 0.000 0.290 108 T C -0.514 174.161 174.700 -0.041 0.000 0.966 108 T CA -0.360 61.742 62.100 0.004 0.000 1.060 108 T CB 0.884 69.743 68.868 -0.015 0.000 0.927 108 T HN 0.427 nan 8.240 nan 0.000 0.485 109 V N 3.927 123.831 119.914 -0.016 0.000 2.326 109 V HA 0.465 4.582 4.120 -0.005 0.000 0.281 109 V C 0.408 176.497 176.094 -0.008 0.000 1.015 109 V CA -0.745 61.487 62.300 -0.113 0.000 0.823 109 V CB 1.424 33.028 31.823 -0.365 0.000 1.009 109 V HN 0.991 nan 8.190 nan 0.000 0.436 110 T N 3.953 118.492 114.554 -0.025 0.000 2.772 110 T HA 0.383 4.730 4.350 -0.005 0.000 0.288 110 T C -0.286 174.439 174.700 0.041 0.000 0.994 110 T CA -0.420 61.694 62.100 0.023 0.000 0.951 110 T CB 1.330 70.196 68.868 -0.004 0.000 0.933 110 T HN 0.601 nan 8.240 nan 0.000 0.447 111 V N 5.110 125.068 119.914 0.073 0.000 2.306 111 V HA 0.567 4.684 4.120 -0.005 0.000 0.286 111 V C 0.425 176.587 176.094 0.112 0.000 1.404 111 V CA 0.965 63.311 62.300 0.075 0.000 1.467 111 V CB -1.385 30.470 31.823 0.053 0.000 1.459 111 V HN 1.310 nan 8.190 nan 0.000 0.518 112 S N 2.901 118.705 115.700 0.174 0.000 4.093 112 S HA -0.303 4.164 4.470 -0.005 0.000 0.628 112 S C 1.278 175.967 174.600 0.148 0.000 1.948 112 S CA 1.450 59.768 58.200 0.196 0.000 4.095 112 S CB -1.755 61.514 63.200 0.114 0.000 0.216 112 S HN 1.940 nan 8.310 nan 0.000 0.590 113 S N 0.715 116.462 115.700 0.077 0.000 2.641 113 S HA -0.330 4.137 4.470 -0.005 0.000 0.329 113 S C 0.434 175.031 174.600 -0.006 0.000 1.514 113 S CA 2.740 60.955 58.200 0.026 0.000 1.441 113 S CB -1.154 62.042 63.200 -0.007 0.000 1.756 113 S HN 0.802 nan 8.310 nan 0.000 0.569 114 K N 1.007 121.361 120.400 -0.076 0.000 2.336 114 K HA 0.262 4.578 4.320 -0.005 0.000 0.262 114 K C 0.282 176.847 176.600 -0.058 0.000 0.992 114 K CA 0.380 56.489 56.287 -0.296 0.000 0.927 114 K CB 0.324 32.196 32.500 -1.047 0.000 0.956 114 K HN 0.184 nan 8.250 nan 0.000 0.495 115 T N 0.999 115.509 114.554 -0.073 0.000 2.799 115 T HA 0.088 4.435 4.350 -0.005 0.000 0.286 115 T C -0.169 174.671 174.700 0.233 0.000 0.973 115 T CA -0.749 61.403 62.100 0.087 0.000 1.035 115 T CB 0.507 69.396 68.868 0.035 0.000 0.932 115 T HN 0.666 nan 8.240 nan 0.000 0.469 116 T N 3.084 117.818 114.554 0.300 0.000 2.934 116 T HA 0.326 4.673 4.350 -0.005 0.000 0.306 116 T C -0.188 174.675 174.700 0.272 0.000 1.042 116 T CA -0.185 62.124 62.100 0.350 0.000 1.145 116 T CB 0.046 69.050 68.868 0.226 0.000 0.982 116 T HN 0.608 nan 8.240 nan 0.000 0.544 117 T N 2.998 117.748 114.554 0.328 0.000 2.971 117 T HA 0.653 4.999 4.350 -0.005 0.000 0.304 117 T C 0.002 174.823 174.700 0.201 0.000 1.038 117 T CA -0.502 61.728 62.100 0.216 0.000 1.007 117 T CB 1.481 70.444 68.868 0.159 0.000 1.055 117 T HN 1.069 nan 8.240 nan 0.000 0.451 118 A N 4.930 127.840 122.820 0.150 0.000 2.425 118 A HA 0.631 4.947 4.320 -0.005 0.000 0.249 118 A C -2.105 175.488 177.584 0.015 0.000 1.084 118 A CA -1.092 51.006 52.037 0.101 0.000 0.781 118 A CB -0.275 18.776 19.000 0.085 0.000 1.019 118 A HN 0.545 nan 8.150 nan 0.000 0.490 119 P HA 0.239 nan 4.420 nan 0.000 0.276 119 P C -0.604 176.632 177.300 -0.107 0.000 1.244 119 P CA -0.272 62.791 63.100 -0.061 0.000 0.801 119 P CB 1.048 32.631 31.700 -0.194 0.000 1.006 120 S N 0.291 115.892 115.700 -0.165 0.000 2.508 120 S HA 0.369 4.836 4.470 -0.005 0.000 0.284 120 S C 0.012 174.266 174.600 -0.576 0.000 1.192 120 S CA -0.639 57.338 58.200 -0.372 0.000 1.070 120 S CB 0.816 63.748 63.200 -0.448 0.000 1.004 120 S HN 0.214 nan 8.310 nan 0.000 0.493 121 V N 4.205 123.802 119.914 -0.529 0.000 2.357 121 V HA 0.403 4.520 4.120 -0.005 0.000 0.284 121 V C -1.355 174.503 176.094 -0.393 0.000 1.018 121 V CA -0.634 61.422 62.300 -0.405 0.000 0.841 121 V CB 0.269 31.959 31.823 -0.221 0.000 0.991 121 V HN 0.774 nan 8.190 nan 0.000 0.437 122 Y N 5.860 126.168 120.300 0.012 0.000 2.377 122 Y HA 0.632 5.179 4.550 -0.005 0.000 0.339 122 Y C -2.337 173.586 175.900 0.038 0.000 1.011 122 Y CA -3.446 54.670 58.100 0.027 0.000 1.093 122 Y CB 1.516 39.996 38.460 0.034 0.000 1.201 122 Y HN 0.433 nan 8.280 nan 0.000 0.455 123 P HA 0.352 nan 4.420 nan 0.000 0.282 123 P C -1.020 176.379 177.300 0.164 0.000 1.249 123 P CA -0.445 62.757 63.100 0.170 0.000 0.806 123 P CB 1.143 32.937 31.700 0.157 0.000 0.984 124 L N 1.632 122.950 121.223 0.158 0.000 2.337 124 L HA 0.623 4.960 4.340 -0.005 0.000 0.269 124 L C 0.384 177.283 176.870 0.048 0.000 1.018 124 L CA -0.842 54.062 54.840 0.107 0.000 0.876 124 L CB 1.059 43.184 42.059 0.110 0.000 1.236 124 L HN 0.338 nan 8.230 nan 0.000 0.436 125 A N 4.325 127.180 122.820 0.059 0.000 2.304 125 A HA 0.802 5.119 4.320 -0.005 0.000 0.301 125 A C -2.191 175.416 177.584 0.037 0.000 1.132 125 A CA -1.223 50.840 52.037 0.042 0.000 0.819 125 A CB 0.076 19.185 19.000 0.180 0.000 1.094 125 A HN 0.445 nan 8.150 nan 0.000 0.492 126 P HA 0.238 nan 4.420 nan 0.000 0.269 126 P C 0.188 177.534 177.300 0.076 0.000 1.217 126 P CA -0.414 62.707 63.100 0.035 0.000 0.783 126 P CB 0.249 31.980 31.700 0.053 0.000 0.898 136 V N 4.015 123.945 119.914 0.026 0.000 2.686 136 V HA 0.603 4.719 4.120 -0.005 0.000 0.295 136 V C -0.759 175.288 176.094 -0.080 0.000 1.055 136 V CA 0.831 63.138 62.300 0.011 0.000 1.050 136 V CB 1.314 33.202 31.823 0.108 0.000 0.984 136 V HN 0.663 nan 8.190 nan 0.000 0.482 137 T N 7.601 122.087 114.554 -0.114 0.000 2.824 137 T HA 0.615 4.962 4.350 -0.005 0.000 0.282 137 T C -0.924 173.628 174.700 -0.247 0.000 0.993 137 T CA -0.312 61.690 62.100 -0.163 0.000 0.967 137 T CB 1.243 70.064 68.868 -0.078 0.000 0.960 137 T HN 0.366 nan 8.240 nan 0.000 0.441 138 L N 2.009 123.019 121.223 -0.356 0.000 2.304 138 L HA 0.952 5.289 4.340 -0.005 0.000 0.268 138 L C 0.732 177.495 176.870 -0.179 0.000 1.010 138 L CA -0.416 54.200 54.840 -0.374 0.000 0.813 138 L CB 1.575 43.263 42.059 -0.619 0.000 1.315 138 L HN 0.830 nan 8.230 nan 0.000 0.445 139 G N -1.251 107.573 108.800 0.040 0.000 2.694 139 G HA2 0.596 4.552 3.960 -0.005 0.000 0.290 139 G HA3 0.596 4.552 3.960 -0.005 0.000 0.290 139 G C -2.030 173.164 174.900 0.491 0.000 1.386 139 G CA -0.417 44.850 45.100 0.278 0.000 0.872 139 G HN 0.662 nan 8.290 nan 0.000 0.475 140 c N 0.582 119.438 118.600 0.427 0.000 2.608 140 c HA 0.747 5.314 4.570 -0.005 0.000 0.325 140 c C -1.340 172.833 174.090 0.138 0.000 1.147 140 c CA -0.700 55.739 56.329 0.184 0.000 1.359 140 c CB 0.499 42.911 42.510 -0.163 0.000 1.912 140 c HN 0.858 nan 8.230 nan 0.000 0.466 141 L N 6.715 128.006 121.223 0.113 0.000 2.325 141 L HA 0.799 5.135 4.340 -0.005 0.000 0.281 141 L C -0.963 175.933 176.870 0.044 0.000 1.004 141 L CA -0.047 54.868 54.840 0.126 0.000 0.823 141 L CB 1.779 43.959 42.059 0.202 0.000 1.236 141 L HN 0.500 nan 8.230 nan 0.000 0.415 142 V N 5.554 125.499 119.914 0.052 0.000 2.304 142 V HA 0.481 4.598 4.120 -0.005 0.000 0.278 142 V C -0.141 176.039 176.094 0.143 0.000 1.018 142 V CA -0.617 61.688 62.300 0.009 0.000 0.814 142 V CB 0.954 32.760 31.823 -0.029 0.000 1.021 142 V HN 0.774 nan 8.190 nan 0.000 0.440 143 K N 3.101 123.543 120.400 0.069 0.000 2.259 143 K HA 0.668 4.985 4.320 -0.005 0.000 0.252 143 K C 0.581 177.254 176.600 0.121 0.000 0.936 143 K CA 0.125 56.489 56.287 0.128 0.000 0.810 143 K CB 1.778 34.374 32.500 0.159 0.000 1.143 143 K HN 0.897 nan 8.250 nan 0.000 0.427 144 G N 3.317 112.173 108.800 0.094 0.000 2.341 144 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.278 144 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.278 144 G C -0.914 174.043 174.900 0.096 0.000 1.111 144 G CA 0.780 45.911 45.100 0.052 0.000 0.982 144 G HN 0.660 nan 8.290 nan 0.000 0.502 145 Y N -2.005 118.314 120.300 0.031 0.000 2.630 145 Y HA 0.901 5.448 4.550 -0.006 0.000 0.337 145 Y C -0.561 175.492 175.900 0.256 0.000 1.051 145 Y CA -3.050 55.036 58.100 -0.023 0.000 1.121 145 Y CB 1.619 39.867 38.460 -0.353 0.000 1.299 145 Y HN 0.570 nan 8.280 nan 0.000 0.498 146 F N 2.215 122.310 119.950 0.242 0.000 2.704 146 F HA 0.528 5.052 4.527 -0.006 0.000 0.312 146 F C -2.996 173.077 175.800 0.455 0.000 1.108 146 F CA -1.665 56.537 58.000 0.336 0.000 1.005 146 F CB 2.044 41.123 39.000 0.132 0.000 1.277 146 F HN 0.464 nan 8.300 nan 0.000 0.445 147 P HA 0.231 nan 4.420 nan 0.000 0.317 147 P C -0.939 176.393 177.300 0.053 0.000 1.307 147 P CA -0.189 62.526 63.100 -0.641 0.000 0.749 147 P CB 0.899 32.150 31.700 -0.748 0.000 1.377 148 E N 0.183 120.291 120.200 -0.153 0.000 2.392 148 E HA 0.214 4.560 4.350 -0.005 0.000 0.259 148 E C -1.779 174.792 176.600 -0.049 0.000 1.108 148 E CA -0.799 55.530 56.400 -0.118 0.000 0.916 148 E CB -0.222 29.281 29.700 -0.329 0.000 0.989 148 E HN 0.425 nan 8.360 nan 0.000 0.432 149 P HA 0.320 nan 4.420 nan 0.000 0.290 149 P C -0.922 176.385 177.300 0.012 0.000 1.307 149 P CA -0.641 62.454 63.100 -0.009 0.000 0.948 149 P CB 1.466 33.143 31.700 -0.038 0.000 1.312 150 V N -2.845 117.023 119.914 -0.076 0.000 2.919 150 V HA 0.874 4.991 4.120 -0.005 0.000 0.316 150 V C -0.185 175.841 176.094 -0.114 0.000 1.077 150 V CA -0.706 61.498 62.300 -0.159 0.000 0.977 150 V CB 1.190 32.753 31.823 -0.433 0.000 1.039 150 V HN 0.768 nan 8.190 nan 0.000 0.441 151 T N 1.832 116.319 114.554 -0.113 0.000 2.797 151 T HA 0.741 5.088 4.350 -0.005 0.000 0.279 151 T C -0.791 173.834 174.700 -0.125 0.000 0.991 151 T CA -0.486 61.558 62.100 -0.093 0.000 0.979 151 T CB 1.377 70.201 68.868 -0.073 0.000 0.943 151 T HN 1.066 nan 8.240 nan 0.000 0.444 152 L N 2.625 123.773 121.223 -0.124 0.000 2.385 152 L HA 0.795 5.132 4.340 -0.005 0.000 0.273 152 L C -0.489 176.270 176.870 -0.185 0.000 0.990 152 L CA -0.211 54.516 54.840 -0.188 0.000 0.821 152 L CB 2.199 44.140 42.059 -0.198 0.000 1.279 152 L HN 0.956 nan 8.230 nan 0.000 0.412 153 T N 2.535 116.941 114.554 -0.248 0.000 2.883 153 T HA 0.590 4.937 4.350 -0.005 0.000 0.296 153 T C -1.920 172.611 174.700 -0.281 0.000 1.117 153 T CA -0.292 61.708 62.100 -0.166 0.000 1.006 153 T CB 0.937 69.763 68.868 -0.071 0.000 1.191 153 T HN 0.547 nan 8.240 nan 0.000 0.508 154 W N 2.392 123.678 121.300 -0.023 0.000 2.529 154 W HA 0.471 5.127 4.660 -0.006 0.000 0.321 154 W C 0.542 177.055 176.519 -0.011 0.000 1.047 154 W CA -0.574 56.760 57.345 -0.018 0.000 1.216 154 W CB 0.815 30.259 29.460 -0.027 0.000 1.357 154 W HN 0.731 nan 8.180 nan 0.000 0.489 155 N N 1.885 120.724 118.700 0.231 0.000 2.708 155 N HA -0.252 4.484 4.740 -0.005 0.000 0.251 155 N C 0.170 175.729 175.510 0.081 0.000 1.017 155 N CA 1.776 54.908 53.050 0.137 0.000 0.742 155 N CB -1.549 37.019 38.487 0.136 0.000 0.943 155 N HN 0.550 nan 8.380 nan 0.000 0.539 156 S N -3.243 112.486 115.700 0.049 0.000 3.561 156 S HA -0.148 4.319 4.470 -0.005 0.000 0.318 156 S C 1.325 175.941 174.600 0.027 0.000 1.181 156 S CA 1.668 59.880 58.200 0.021 0.000 0.916 156 S CB -1.564 61.646 63.200 0.018 0.000 0.966 156 S HN 1.578 nan 8.310 nan 0.000 0.550 157 G N -0.226 108.604 108.800 0.049 0.000 2.217 157 G HA2 -0.351 3.605 3.960 -0.005 0.000 0.246 157 G HA3 -0.351 3.605 3.960 -0.005 0.000 0.246 157 G C 1.019 175.949 174.900 0.050 0.000 0.990 157 G CA 1.044 46.172 45.100 0.047 0.000 0.627 157 G HN 1.695 nan 8.290 nan 0.000 0.522 158 S N -0.903 114.829 115.700 0.054 0.000 2.423 158 S HA 0.270 4.736 4.470 -0.005 0.000 0.231 158 S C 1.097 175.724 174.600 0.045 0.000 1.014 158 S CA 1.326 59.552 58.200 0.043 0.000 0.965 158 S CB 0.143 63.369 63.200 0.043 0.000 0.785 158 S HN 1.149 nan 8.310 nan 0.000 0.495 159 L N 2.653 123.920 121.223 0.073 0.000 2.270 159 L HA 0.572 4.909 4.340 -0.005 0.000 0.286 159 L C 0.731 177.632 176.870 0.051 0.000 1.059 159 L CA 0.146 55.018 54.840 0.053 0.000 0.839 159 L CB 1.065 43.166 42.059 0.070 0.000 1.221 159 L HN 0.339 nan 8.230 nan 0.000 0.431 160 S N 0.806 116.508 115.700 0.003 0.000 2.653 160 S HA 0.124 4.590 4.470 -0.005 0.000 0.259 160 S C 0.442 175.000 174.600 -0.069 0.000 1.076 160 S CA 0.335 58.527 58.200 -0.013 0.000 1.051 160 S CB -0.173 63.023 63.200 -0.005 0.000 0.994 160 S HN 0.628 nan 8.310 nan 0.000 0.552 161 S N 1.378 117.039 115.700 -0.066 0.000 2.498 161 S HA 0.522 4.989 4.470 -0.005 0.000 0.281 161 S C 1.203 175.727 174.600 -0.126 0.000 1.265 161 S CA 0.292 58.442 58.200 -0.084 0.000 1.071 161 S CB -0.012 63.155 63.200 -0.056 0.000 0.894 161 S HN 1.784 nan 8.310 nan 0.000 0.491 162 G N 1.629 110.327 108.800 -0.170 0.000 2.132 162 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.234 162 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.234 162 G C -0.108 174.617 174.900 -0.293 0.000 0.989 162 G CA -0.122 44.861 45.100 -0.196 0.000 0.676 162 G HN 1.112 nan 8.290 nan 0.000 0.522 163 V N 0.596 120.299 119.914 -0.352 0.000 2.472 163 V HA 0.653 4.769 4.120 -0.005 0.000 0.290 163 V C 0.037 175.827 176.094 -0.506 0.000 1.037 163 V CA -0.676 61.444 62.300 -0.299 0.000 0.908 163 V CB 1.517 33.283 31.823 -0.095 0.000 0.985 163 V HN 0.401 nan 8.190 nan 0.000 0.454 164 H N 1.217 120.215 119.070 -0.121 0.000 2.800 164 H HA 0.506 5.059 4.556 -0.006 0.000 0.322 164 H C -0.287 174.736 175.328 -0.508 0.000 0.979 164 H CA -0.324 55.513 56.048 -0.353 0.000 1.277 164 H CB 1.450 30.949 29.762 -0.437 0.000 1.484 164 H HN 0.602 nan 8.280 nan 0.000 0.512 165 T N 4.379 118.742 114.554 -0.320 0.000 2.767 165 T HA 0.334 4.681 4.350 -0.005 0.000 0.284 165 T C -0.399 174.125 174.700 -0.294 0.000 0.973 165 T CA -0.577 61.411 62.100 -0.186 0.000 0.996 165 T CB 0.194 69.053 68.868 -0.015 0.000 0.927 165 T HN 0.230 nan 8.240 nan 0.000 0.456 166 F N 3.462 123.482 119.950 0.116 0.000 2.422 166 F HA 0.460 4.984 4.527 -0.006 0.000 0.333 166 F C -1.931 173.920 175.800 0.084 0.000 1.095 166 F CA -2.847 55.211 58.000 0.096 0.000 1.038 166 F CB 0.336 39.391 39.000 0.091 0.000 1.156 166 F HN 0.313 nan 8.300 nan 0.000 0.483 167 P HA 0.145 nan 4.420 nan 0.000 0.268 167 P C -0.733 176.669 177.300 0.171 0.000 1.204 167 P CA -0.327 62.868 63.100 0.158 0.000 0.768 167 P CB 0.462 32.240 31.700 0.130 0.000 0.842 168 A N 3.177 126.080 122.820 0.139 0.000 2.565 168 A HA 0.235 4.552 4.320 -0.005 0.000 0.237 168 A C 0.062 177.766 177.584 0.200 0.000 1.053 168 A CA 0.310 52.441 52.037 0.156 0.000 0.755 168 A CB -0.323 18.692 19.000 0.025 0.000 0.980 168 A HN 0.394 nan 8.150 nan 0.000 0.506 169 V N 3.462 123.513 119.914 0.229 0.000 2.628 169 V HA 0.443 4.560 4.120 -0.005 0.000 0.306 169 V C -0.339 175.868 176.094 0.189 0.000 1.045 169 V CA -0.596 61.824 62.300 0.200 0.000 0.905 169 V CB 1.606 33.496 31.823 0.111 0.000 0.997 169 V HN 0.840 nan 8.190 nan 0.000 0.436 170 L N 4.982 126.260 121.223 0.091 0.000 2.265 170 L HA 0.625 4.962 4.340 -0.005 0.000 0.289 170 L C -0.183 176.604 176.870 -0.138 0.000 1.033 170 L CA 0.173 54.900 54.840 -0.189 0.000 0.814 170 L CB 1.367 43.208 42.059 -0.365 0.000 1.203 170 L HN 0.865 nan 8.230 nan 0.000 0.423 171 Q N 3.364 123.072 119.800 -0.154 0.000 2.327 171 Q HA 0.533 4.870 4.340 -0.005 0.000 0.270 171 Q C -0.008 175.902 176.000 -0.150 0.000 1.022 171 Q CA -0.244 55.490 55.803 -0.116 0.000 0.773 171 Q CB 1.578 30.276 28.738 -0.068 0.000 1.251 171 Q HN 0.710 nan 8.270 nan 0.000 0.457 172 S N 3.618 119.231 115.700 -0.146 0.000 3.711 172 S HA -0.179 4.287 4.470 -0.005 0.000 0.374 172 S C -0.287 174.179 174.600 -0.222 0.000 0.969 172 S CA 1.039 59.148 58.200 -0.151 0.000 1.198 172 S CB -1.572 61.562 63.200 -0.110 0.000 0.903 172 S HN 1.045 nan 8.310 nan 0.000 0.493 173 D N -2.216 117.998 120.400 -0.309 0.000 2.911 173 D HA -0.166 4.471 4.640 -0.005 0.000 0.199 173 D C -0.394 175.585 176.300 -0.534 0.000 1.041 173 D CA 1.591 55.291 54.000 -0.500 0.000 1.013 173 D CB -0.933 39.589 40.800 -0.463 0.000 1.093 173 D HN 0.505 nan 8.370 nan 0.000 0.431 174 L N 0.302 121.305 121.223 -0.366 0.000 2.365 174 L HA 0.459 4.796 4.340 -0.005 0.000 0.273 174 L C -0.255 176.394 176.870 -0.368 0.000 1.000 174 L CA -0.990 53.683 54.840 -0.278 0.000 0.819 174 L CB 1.260 43.227 42.059 -0.154 0.000 1.284 174 L HN -0.112 nan 8.230 nan 0.000 0.418 175 Y N 0.434 120.539 120.300 -0.326 0.000 2.352 175 Y HA 0.607 5.154 4.550 -0.006 0.000 0.326 175 Y C 0.785 176.422 175.900 -0.439 0.000 1.166 175 Y CA -0.283 57.525 58.100 -0.488 0.000 1.182 175 Y CB 1.982 39.863 38.460 -0.965 0.000 1.216 175 Y HN 0.586 nan 8.280 nan 0.000 0.474 176 T N 3.054 117.615 114.554 0.011 0.000 2.900 176 T HA 0.728 5.074 4.350 -0.005 0.000 0.295 176 T C -1.387 173.438 174.700 0.208 0.000 1.044 176 T CA -0.709 61.467 62.100 0.126 0.000 0.995 176 T CB 1.177 70.104 68.868 0.099 0.000 1.072 176 T HN 0.585 nan 8.240 nan 0.000 0.473 177 L N 0.728 122.116 121.223 0.276 0.000 2.397 177 L HA 1.040 5.377 4.340 -0.005 0.000 0.251 177 L C -0.723 176.266 176.870 0.198 0.000 1.064 177 L CA -0.826 54.155 54.840 0.234 0.000 0.859 177 L CB 1.445 43.654 42.059 0.250 0.000 1.468 177 L HN 1.035 nan 8.230 nan 0.000 0.411 178 S N -0.706 115.140 115.700 0.243 0.000 2.596 178 S HA 0.884 5.351 4.470 -0.005 0.000 0.270 178 S C -0.923 173.943 174.600 0.443 0.000 1.155 178 S CA -0.221 58.136 58.200 0.260 0.000 0.827 178 S CB 1.123 64.430 63.200 0.178 0.000 1.130 178 S HN 1.333 nan 8.310 nan 0.000 0.467 179 S N 0.488 116.449 115.700 0.435 0.000 2.536 179 S HA 0.803 5.270 4.470 -0.005 0.000 0.271 179 S C -1.039 173.933 174.600 0.621 0.000 1.134 179 S CA -0.228 58.294 58.200 0.537 0.000 0.897 179 S CB 1.417 64.876 63.200 0.433 0.000 1.094 179 S HN 1.615 nan 8.310 nan 0.000 0.473 180 S N 2.162 118.175 115.700 0.521 0.000 2.532 180 S HA 0.845 5.312 4.470 -0.005 0.000 0.301 180 S C -0.988 173.584 174.600 -0.045 0.000 1.083 180 S CA -0.758 57.602 58.200 0.268 0.000 1.025 180 S CB 1.594 64.969 63.200 0.292 0.000 1.056 180 S HN 1.041 nan 8.310 nan 0.000 0.494 181 V N 2.118 121.774 119.914 -0.429 0.000 2.577 181 V HA 0.668 4.784 4.120 -0.005 0.000 0.303 181 V C -0.997 174.861 176.094 -0.393 0.000 1.042 181 V CA -0.119 61.815 62.300 -0.610 0.000 0.872 181 V CB 1.982 33.020 31.823 -1.308 0.000 0.998 181 V HN 1.137 nan 8.190 nan 0.000 0.423 182 T N 6.667 121.083 114.554 -0.230 0.000 2.779 182 T HA 0.703 5.050 4.350 -0.005 0.000 0.280 182 T C -0.372 174.249 174.700 -0.131 0.000 0.987 182 T CA -0.321 61.691 62.100 -0.145 0.000 0.966 182 T CB 1.304 70.145 68.868 -0.045 0.000 0.933 182 T HN 1.045 nan 8.240 nan 0.000 0.442 183 V N 0.323 120.170 119.914 -0.111 0.000 3.160 183 V HA 0.885 5.002 4.120 -0.005 0.000 0.310 183 V C 0.247 176.334 176.094 -0.011 0.000 1.181 183 V CA -1.308 60.954 62.300 -0.063 0.000 1.047 183 V CB 1.436 33.221 31.823 -0.064 0.000 1.068 183 V HN 0.884 nan 8.190 nan 0.000 0.441 184 T N -0.824 113.737 114.554 0.011 0.000 2.868 184 T HA 0.285 4.631 4.350 -0.005 0.000 0.292 184 T C 1.140 175.877 174.700 0.061 0.000 1.028 184 T CA 0.412 62.529 62.100 0.029 0.000 1.059 184 T CB 0.984 69.865 68.868 0.022 0.000 0.991 184 T HN 0.902 nan 8.240 nan 0.000 0.531 185 S N 1.344 117.081 115.700 0.061 0.000 2.383 185 S HA -0.119 4.348 4.470 -0.005 0.000 0.229 185 S C 2.110 176.753 174.600 0.072 0.000 1.030 185 S CA 1.290 59.538 58.200 0.081 0.000 1.002 185 S CB -0.573 62.661 63.200 0.057 0.000 0.829 185 S HN 0.994 nan 8.310 nan 0.000 0.467 186 S N 0.571 116.299 115.700 0.047 0.000 2.701 186 S HA 0.116 4.583 4.470 -0.005 0.000 0.220 186 S C 1.148 175.774 174.600 0.043 0.000 0.954 186 S CA 0.299 58.518 58.200 0.032 0.000 0.936 186 S CB -0.309 62.903 63.200 0.019 0.000 0.777 186 S HN 0.370 nan 8.310 nan 0.000 0.518 187 T N 0.290 114.891 114.554 0.078 0.000 2.988 187 T HA 0.195 4.542 4.350 -0.005 0.000 0.240 187 T C -0.198 174.601 174.700 0.165 0.000 1.014 187 T CA 0.234 62.394 62.100 0.099 0.000 1.155 187 T CB -0.046 68.878 68.868 0.093 0.000 0.872 187 T HN 0.704 nan 8.240 nan 0.000 0.440 188 W N 2.600 123.893 121.300 -0.013 0.000 2.736 188 W HA 0.487 5.144 4.660 -0.005 0.000 0.335 188 W C -2.654 173.863 176.519 -0.002 0.000 1.059 188 W CA -2.220 55.121 57.345 -0.007 0.000 1.226 188 W CB 1.637 31.087 29.460 -0.016 0.000 1.416 188 W HN -0.116 nan 8.180 nan 0.000 0.505 189 P HA 0.033 nan 4.420 nan 0.000 0.258 189 P C 0.999 178.029 177.300 -0.450 0.000 1.416 189 P CA 0.552 62.887 63.100 -1.275 0.000 0.927 189 P CB 0.338 31.195 31.700 -1.404 0.000 1.444 190 S N -1.668 113.902 115.700 -0.217 0.000 2.371 190 S HA -0.056 4.411 4.470 -0.005 0.000 0.224 190 S C 1.090 175.669 174.600 -0.036 0.000 1.029 190 S CA 0.580 58.718 58.200 -0.103 0.000 0.978 190 S CB -0.670 62.495 63.200 -0.057 0.000 0.833 190 S HN 0.127 nan 8.310 nan 0.000 0.466 191 Q N 2.574 122.388 119.800 0.023 0.000 2.274 191 Q HA 0.363 4.700 4.340 -0.005 0.000 0.256 191 Q C -0.310 175.783 176.000 0.155 0.000 0.927 191 Q CA -0.183 55.669 55.803 0.080 0.000 0.939 191 Q CB 1.712 30.508 28.738 0.096 0.000 1.201 191 Q HN 0.624 nan 8.270 nan 0.000 0.426 192 S N 2.794 118.575 115.700 0.136 0.000 2.549 192 S HA 0.383 4.850 4.470 -0.005 0.000 0.283 192 S C 0.094 174.838 174.600 0.241 0.000 1.320 192 S CA -0.353 57.964 58.200 0.195 0.000 1.058 192 S CB 0.346 63.625 63.200 0.132 0.000 0.882 192 S HN 0.509 nan 8.310 nan 0.000 0.498 193 I N 2.658 123.420 120.570 0.320 0.000 2.447 193 I HA 0.410 4.577 4.170 -0.005 0.000 0.287 193 I C 0.072 176.368 176.117 0.299 0.000 1.023 193 I CA -0.240 61.212 61.300 0.254 0.000 1.083 193 I CB 2.250 40.318 38.000 0.113 0.000 1.245 193 I HN 0.913 nan 8.210 nan 0.000 0.434 194 T N 4.282 119.020 114.554 0.307 0.000 2.906 194 T HA 0.408 4.754 4.350 -0.005 0.000 0.295 194 T C -1.116 173.676 174.700 0.153 0.000 1.075 194 T CA -0.581 61.665 62.100 0.244 0.000 1.005 194 T CB 1.732 70.679 68.868 0.131 0.000 1.136 194 T HN 0.647 nan 8.240 nan 0.000 0.498 195 c N 4.203 122.731 118.600 -0.119 0.000 2.255 195 c HA 0.686 5.253 4.570 -0.005 0.000 0.326 195 c C -0.335 173.551 174.090 -0.339 0.000 1.258 195 c CA -0.639 55.343 56.329 -0.579 0.000 1.676 195 c CB -1.681 40.355 42.510 -0.789 0.000 2.314 195 c HN 0.933 nan 8.230 nan 0.000 0.509 196 N N 4.275 122.782 118.700 -0.321 0.000 2.437 196 N HA 0.572 5.308 4.740 -0.005 0.000 0.259 196 N C -1.100 174.279 175.510 -0.219 0.000 0.983 196 N CA -0.487 52.443 53.050 -0.200 0.000 0.937 196 N CB 1.620 40.032 38.487 -0.125 0.000 1.122 196 N HN 0.447 nan 8.380 nan 0.000 0.499 197 V N 0.869 120.672 119.914 -0.186 0.000 2.555 197 V HA 0.832 4.949 4.120 -0.005 0.000 0.302 197 V C -0.271 175.743 176.094 -0.132 0.000 1.038 197 V CA -0.920 61.272 62.300 -0.180 0.000 0.887 197 V CB 1.476 33.175 31.823 -0.207 0.000 0.991 197 V HN 0.778 nan 8.190 nan 0.000 0.434 198 A N 2.602 125.350 122.820 -0.121 0.000 2.330 198 A HA 0.718 5.035 4.320 -0.005 0.000 0.313 198 A C -0.977 176.567 177.584 -0.067 0.000 1.124 198 A CA -0.457 51.529 52.037 -0.085 0.000 0.774 198 A CB 0.670 19.623 19.000 -0.078 0.000 1.198 198 A HN 1.006 nan 8.150 nan 0.000 0.465 199 H N 4.181 123.153 119.070 -0.164 0.000 2.530 199 H HA 0.430 4.983 4.556 -0.005 0.000 0.246 199 H C -2.301 172.968 175.328 -0.098 0.000 1.346 199 H CA -2.085 53.861 56.048 -0.171 0.000 1.424 199 H CB 1.038 30.682 29.762 -0.197 0.000 1.445 199 H HN 0.341 nan 8.280 nan 0.000 0.511 200 P HA -0.273 nan 4.420 nan 0.000 0.217 200 P C 1.357 178.474 177.300 -0.304 0.000 1.158 200 P CA 2.387 65.349 63.100 -0.230 0.000 0.887 200 P CB 0.160 31.751 31.700 -0.181 0.000 0.792 201 A N -0.319 122.179 122.820 -0.537 0.000 1.978 201 A HA -0.185 4.131 4.320 -0.005 0.000 0.220 201 A C 2.111 179.564 177.584 -0.217 0.000 1.170 201 A CA 2.387 54.191 52.037 -0.388 0.000 0.636 201 A CB -1.327 17.415 19.000 -0.429 0.000 0.810 201 A HN 0.387 nan 8.150 nan 0.000 0.448 202 S N -2.316 113.263 115.700 -0.201 0.000 2.568 202 S HA 0.317 4.784 4.470 -0.005 0.000 0.232 202 S C 0.475 175.083 174.600 0.014 0.000 0.975 202 S CA 0.710 58.935 58.200 0.042 0.000 0.949 202 S CB -0.262 63.100 63.200 0.269 0.000 0.829 202 S HN 0.843 nan 8.310 nan 0.000 0.479 203 S N 1.170 116.839 115.700 -0.052 0.000 3.641 203 S HA -0.139 4.328 4.470 -0.005 0.000 0.346 203 S C 0.285 174.877 174.600 -0.014 0.000 1.074 203 S CA 0.984 59.161 58.200 -0.038 0.000 1.026 203 S CB -2.668 60.517 63.200 -0.025 0.000 0.908 203 S HN 1.176 nan 8.310 nan 0.000 0.479 204 T N -0.538 114.018 114.554 0.003 0.000 2.794 204 T HA 0.628 4.975 4.350 -0.005 0.000 0.280 204 T C -0.731 173.956 174.700 -0.021 0.000 0.987 204 T CA -0.727 61.376 62.100 0.004 0.000 0.993 204 T CB 1.384 70.267 68.868 0.024 0.000 0.939 204 T HN 0.098 nan 8.240 nan 0.000 0.449 205 K N 3.099 123.480 120.400 -0.031 0.000 2.345 205 K HA 0.646 4.963 4.320 -0.005 0.000 0.255 205 K C -1.017 175.556 176.600 -0.046 0.000 0.934 205 K CA -0.726 55.535 56.287 -0.044 0.000 0.801 205 K CB 2.049 34.526 32.500 -0.038 0.000 1.137 205 K HN 0.783 nan 8.250 nan 0.000 0.424 206 V N -0.549 119.326 119.914 -0.064 0.000 2.891 206 V HA 0.488 4.605 4.120 -0.005 0.000 0.304 206 V C -1.089 174.960 176.094 -0.074 0.000 1.171 206 V CA -1.110 61.153 62.300 -0.062 0.000 0.943 206 V CB 2.417 34.199 31.823 -0.068 0.000 1.037 206 V HN 0.552 nan 8.190 nan 0.000 0.427 207 D N 2.501 122.870 120.400 -0.051 0.000 2.308 207 D HA 0.583 5.220 4.640 -0.005 0.000 0.242 207 D C -0.804 175.480 176.300 -0.026 0.000 1.059 207 D CA -0.406 53.566 54.000 -0.047 0.000 0.830 207 D CB 2.642 43.429 40.800 -0.021 0.000 1.161 207 D HN 0.554 nan 8.370 nan 0.000 0.494 208 K N 1.839 122.218 120.400 -0.035 0.000 2.507 208 K HA 0.166 4.482 4.320 -0.005 0.000 0.253 208 K C -0.432 176.203 176.600 0.060 0.000 0.969 208 K CA -0.676 55.617 56.287 0.009 0.000 0.908 208 K CB 0.938 33.434 32.500 -0.008 0.000 1.127 208 K HN 0.018 nan 8.250 nan 0.000 0.437 209 K N 4.650 125.106 120.400 0.093 0.000 2.322 209 K HA 0.175 4.492 4.320 -0.005 0.000 0.283 209 K C -0.182 176.532 176.600 0.191 0.000 1.042 209 K CA -0.433 55.942 56.287 0.147 0.000 0.958 209 K CB 0.489 33.068 32.500 0.132 0.000 0.984 209 K HN 0.573 nan 8.250 nan 0.000 0.473 210 I N 3.998 124.720 120.570 0.254 0.000 2.421 210 I HA 0.079 4.246 4.170 -0.005 0.000 0.291 210 I C 0.459 176.830 176.117 0.423 0.000 1.089 210 I CA -0.101 61.362 61.300 0.272 0.000 1.354 210 I CB 0.183 38.272 38.000 0.148 0.000 1.413 210 I HN 0.463 nan 8.210 nan 0.000 0.513 211 E N 8.124 128.526 120.200 0.337 0.000 2.191 211 E HA 0.502 4.848 4.350 -0.005 0.000 0.278 211 E C -2.147 174.676 176.600 0.372 0.000 0.972 211 E CA -1.573 55.010 56.400 0.306 0.000 0.804 211 E CB 1.151 30.956 29.700 0.174 0.000 1.110 211 E HN 0.343 nan 8.360 nan 0.000 0.394 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.237 63.100 0.228 0.000 0.800 212 P CB 0.000 31.618 31.700 -0.136 0.000 0.726