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 3ijs_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVMLVESGGG LVQPGNSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IAKGYTTEYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcARDISPSF DATA SEQUENCE AYWGQGTLVT VSAATTTAPS VYPLVPGXXX XXGSSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKTELIKRI EPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.561 176.600 -0.065 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 2 V N 5.291 125.095 119.914 -0.182 0.000 2.530 2 V HA 0.403 4.423 4.120 -0.167 0.000 0.282 2 V C 0.416 176.394 176.094 -0.194 0.000 1.048 2 V CA 0.247 62.363 62.300 -0.305 0.000 0.997 2 V CB 1.205 32.397 31.823 -1.052 0.000 0.987 2 V HN 0.642 nan 8.190 nan 0.000 0.477 3 M N 5.732 125.299 119.600 -0.055 0.000 2.386 3 M HA 0.541 4.921 4.480 -0.167 0.000 0.293 3 M C -1.710 174.610 176.300 0.033 0.000 1.120 3 M CA -0.606 54.690 55.300 -0.007 0.000 0.909 3 M CB 2.013 34.606 32.600 -0.011 0.000 1.661 3 M HN 0.348 nan 8.290 nan 0.000 0.452 4 L N 3.449 124.698 121.223 0.044 0.000 2.381 4 L HA 0.686 4.926 4.340 -0.167 0.000 0.274 4 L C -0.742 176.153 176.870 0.040 0.000 0.988 4 L CA -0.514 54.350 54.840 0.039 0.000 0.824 4 L CB 2.103 44.189 42.059 0.045 0.000 1.263 4 L HN 0.408 nan 8.230 nan 0.000 0.410 5 V N 2.582 122.504 119.914 0.012 0.000 2.419 5 V HA 0.414 4.434 4.120 -0.167 0.000 0.287 5 V C -0.226 175.889 176.094 0.034 0.000 1.017 5 V CA -0.868 61.448 62.300 0.027 0.000 0.844 5 V CB 1.531 33.359 31.823 0.008 0.000 1.011 5 V HN 0.659 nan 8.190 nan 0.000 0.429 6 E N 2.024 122.271 120.200 0.078 0.000 2.392 6 E HA 0.693 4.943 4.350 -0.167 0.000 0.259 6 E C -0.157 176.491 176.600 0.078 0.000 1.108 6 E CA 0.073 56.553 56.400 0.132 0.000 0.916 6 E CB 0.967 30.790 29.700 0.206 0.000 0.989 6 E HN 0.680 nan 8.360 nan 0.000 0.432 7 S N -0.461 115.286 115.700 0.078 0.000 2.565 7 S HA 0.637 5.006 4.470 -0.167 0.000 0.269 7 S C 0.237 174.838 174.600 0.002 0.000 1.153 7 S CA -0.382 57.834 58.200 0.026 0.000 0.835 7 S CB 1.874 65.085 63.200 0.018 0.000 1.122 7 S HN 0.805 nan 8.310 nan 0.000 0.462 8 G N 0.450 109.233 108.800 -0.029 0.000 2.184 8 G HA2 -0.090 3.770 3.960 -0.167 0.000 0.206 8 G HA3 -0.090 3.770 3.960 -0.167 0.000 0.206 8 G C 0.467 175.311 174.900 -0.095 0.000 0.995 8 G CA -0.057 45.008 45.100 -0.058 0.000 0.651 8 G HN 1.169 nan 8.290 nan 0.000 0.511 9 G N -0.416 108.329 108.800 -0.091 0.000 2.667 9 G HA2 0.715 4.575 3.960 -0.167 0.000 0.250 9 G HA3 0.715 4.575 3.960 -0.167 0.000 0.250 9 G C 0.806 175.645 174.900 -0.101 0.000 1.212 9 G CA 1.302 46.336 45.100 -0.110 0.000 0.874 9 G HN 1.838 nan 8.290 nan 0.000 0.561 10 G N -1.206 107.532 108.800 -0.104 0.000 2.291 10 G HA2 0.388 4.248 3.960 -0.167 0.000 0.249 10 G HA3 0.388 4.248 3.960 -0.167 0.000 0.249 10 G C -1.458 173.397 174.900 -0.076 0.000 1.340 10 G CA -0.211 44.831 45.100 -0.098 0.000 1.017 10 G HN 1.338 nan 8.290 nan 0.000 0.470 11 L N 0.830 122.027 121.223 -0.044 0.000 2.292 11 L HA 0.832 5.072 4.340 -0.167 0.000 0.284 11 L C 0.128 177.000 176.870 0.003 0.000 1.065 11 L CA -0.766 54.074 54.840 0.000 0.000 0.806 11 L CB 1.344 43.441 42.059 0.064 0.000 1.175 11 L HN 1.434 nan 8.230 nan 0.000 0.431 12 V N 5.292 125.213 119.914 0.010 0.000 2.686 12 V HA 0.506 4.525 4.120 -0.167 0.000 0.306 12 V C -0.719 175.390 176.094 0.025 0.000 1.065 12 V CA -0.663 61.638 62.300 0.001 0.000 0.894 12 V CB 1.986 33.789 31.823 -0.033 0.000 1.004 12 V HN 0.843 nan 8.190 nan 0.000 0.424 13 Q N 5.639 125.452 119.800 0.022 0.000 2.373 13 Q HA 0.338 4.578 4.340 -0.167 0.000 0.255 13 Q C -2.452 173.560 176.000 0.020 0.000 0.980 13 Q CA -1.779 54.040 55.803 0.026 0.000 0.882 13 Q CB 0.508 29.256 28.738 0.017 0.000 1.249 13 Q HN 0.582 nan 8.270 nan 0.000 0.438 14 P HA -0.034 nan 4.420 nan 0.000 0.262 14 P C 0.692 177.999 177.300 0.011 0.000 1.182 14 P CA 1.248 64.361 63.100 0.021 0.000 0.761 14 P CB 0.306 32.018 31.700 0.019 0.000 0.795 15 G N 2.064 110.871 108.800 0.010 0.000 2.258 15 G HA2 -0.225 3.635 3.960 -0.167 0.000 0.233 15 G HA3 -0.225 3.635 3.960 -0.167 0.000 0.233 15 G C 0.543 175.442 174.900 -0.001 0.000 1.006 15 G CA -0.290 44.812 45.100 0.003 0.000 0.620 15 G HN 0.509 nan 8.290 nan 0.000 0.511 16 N N 0.723 119.422 118.700 -0.002 0.000 2.322 16 N HA 0.680 5.319 4.740 -0.167 0.000 0.270 16 N C 0.339 175.839 175.510 -0.016 0.000 1.286 16 N CA 0.530 53.573 53.050 -0.011 0.000 0.948 16 N CB 0.719 39.198 38.487 -0.014 0.000 1.164 16 N HN 0.342 nan 8.380 nan 0.000 0.551 17 S N -0.694 114.986 115.700 -0.033 0.000 2.677 17 S HA 0.785 5.155 4.470 -0.167 0.000 0.304 17 S C -1.186 173.363 174.600 -0.085 0.000 1.108 17 S CA -0.527 57.642 58.200 -0.051 0.000 0.944 17 S CB 1.706 64.876 63.200 -0.050 0.000 1.127 17 S HN 0.401 nan 8.310 nan 0.000 0.511 18 L N 1.213 122.357 121.223 -0.132 0.000 2.556 18 L HA 0.564 4.804 4.340 -0.167 0.000 0.257 18 L C -1.336 175.398 176.870 -0.226 0.000 0.955 18 L CA -0.279 54.457 54.840 -0.172 0.000 0.850 18 L CB 1.931 43.867 42.059 -0.205 0.000 1.398 18 L HN 0.693 nan 8.230 nan 0.000 0.412 19 R N 4.184 124.568 120.500 -0.193 0.000 2.439 19 R HA 0.721 4.961 4.340 -0.167 0.000 0.310 19 R C -1.665 174.535 176.300 -0.167 0.000 0.955 19 R CA -0.620 55.365 56.100 -0.192 0.000 0.853 19 R CB 1.029 31.246 30.300 -0.138 0.000 1.171 19 R HN 0.743 nan 8.270 nan 0.000 0.449 20 L N 2.847 123.919 121.223 -0.253 0.000 2.343 20 L HA 0.480 4.720 4.340 -0.167 0.000 0.275 20 L C 0.053 176.949 176.870 0.043 0.000 1.056 20 L CA -0.661 54.060 54.840 -0.197 0.000 0.804 20 L CB 1.928 43.706 42.059 -0.469 0.000 1.203 20 L HN 0.706 nan 8.230 nan 0.000 0.440 21 S N 0.280 116.066 115.700 0.145 0.000 2.536 21 S HA 0.478 4.847 4.470 -0.167 0.000 0.298 21 S C -0.761 173.935 174.600 0.159 0.000 1.083 21 S CA -0.823 57.455 58.200 0.130 0.000 0.995 21 S CB 1.836 65.088 63.200 0.087 0.000 1.058 21 S HN 0.689 nan 8.310 nan 0.000 0.488 22 c N 3.353 121.977 118.600 0.039 0.000 2.647 22 c HA 0.765 5.234 4.570 -0.167 0.000 0.273 22 c C 0.699 174.698 174.090 -0.153 0.000 1.088 22 c CA -0.354 55.962 56.329 -0.022 0.000 1.529 22 c CB -1.556 40.855 42.510 -0.165 0.000 1.810 22 c HN 1.131 nan 8.230 nan 0.000 0.422 23 A N 4.442 127.179 122.820 -0.138 0.000 2.511 23 A HA 0.588 4.808 4.320 -0.167 0.000 0.242 23 A C 0.662 178.144 177.584 -0.169 0.000 1.069 23 A CA 0.812 52.736 52.037 -0.188 0.000 0.763 23 A CB 0.222 19.143 19.000 -0.132 0.000 1.001 23 A HN 1.256 nan 8.150 nan 0.000 0.498 24 T N -0.825 113.573 114.554 -0.260 0.000 2.883 24 T HA 0.856 5.105 4.350 -0.167 0.000 0.296 24 T C -0.441 174.081 174.700 -0.297 0.000 1.117 24 T CA 0.071 62.045 62.100 -0.209 0.000 1.006 24 T CB 1.602 70.376 68.868 -0.157 0.000 1.191 24 T HN 2.096 nan 8.240 nan 0.000 0.508 25 S N -1.014 114.537 115.700 -0.249 0.000 2.611 25 S HA 0.689 5.059 4.470 -0.167 0.000 0.270 25 S C 0.578 175.088 174.600 -0.151 0.000 1.131 25 S CA -0.069 57.969 58.200 -0.269 0.000 0.826 25 S CB 0.809 63.911 63.200 -0.163 0.000 1.095 25 S HN 2.562 nan 8.310 nan 0.000 0.461 26 G N -0.024 108.702 108.800 -0.125 0.000 2.176 26 G HA2 0.015 3.875 3.960 -0.167 0.000 0.232 26 G HA3 0.015 3.875 3.960 -0.167 0.000 0.232 26 G C -0.217 174.758 174.900 0.124 0.000 0.986 26 G CA 0.521 45.623 45.100 0.004 0.000 0.643 26 G HN 2.063 nan 8.290 nan 0.000 0.522 27 F N -1.760 118.146 119.950 -0.073 0.000 2.686 27 F HA 0.723 5.142 4.527 -0.181 0.000 0.311 27 F C -0.090 175.756 175.800 0.076 0.000 1.128 27 F CA -0.945 57.041 58.000 -0.024 0.000 0.946 27 F CB 0.499 39.410 39.000 -0.148 0.000 1.336 27 F HN -0.008 nan 8.300 nan 0.000 0.457 28 T N 3.477 118.199 114.554 0.280 0.000 2.840 28 T HA 0.042 4.292 4.350 -0.167 0.000 0.276 28 T C 0.795 175.689 174.700 0.323 0.000 0.912 28 T CA 0.145 62.376 62.100 0.219 0.000 1.116 28 T CB -0.569 68.438 68.868 0.231 0.000 0.895 28 T HN 0.579 nan 8.240 nan 0.000 0.570 29 F N 4.004 123.886 119.950 -0.113 0.000 2.063 29 F HA -0.241 4.204 4.527 -0.137 0.000 0.298 29 F C 2.664 178.599 175.800 0.225 0.000 1.109 29 F CA 2.325 60.291 58.000 -0.056 0.000 1.212 29 F CB -0.854 38.028 39.000 -0.197 0.000 0.973 29 F HN 0.590 nan 8.300 nan 0.000 0.480 30 T N -2.852 111.792 114.554 0.150 0.000 3.025 30 T HA -0.152 4.098 4.350 -0.167 0.000 0.270 30 T C 1.513 176.233 174.700 0.033 0.000 1.126 30 T CA 1.368 63.526 62.100 0.097 0.000 1.105 30 T CB -0.581 68.408 68.868 0.201 0.000 0.884 30 T HN 0.233 nan 8.240 nan 0.000 0.522 31 D N 0.083 120.544 120.400 0.101 0.000 2.277 31 D HA 0.104 4.643 4.640 -0.167 0.000 0.208 31 D C -0.277 175.933 176.300 -0.149 0.000 0.962 31 D CA 0.633 54.617 54.000 -0.028 0.000 0.865 31 D CB -0.025 40.754 40.800 -0.035 0.000 0.939 31 D HN 0.535 nan 8.370 nan 0.000 0.510 32 Y N -0.410 119.893 120.300 0.004 0.000 2.377 32 Y HA 0.235 4.777 4.550 -0.014 0.000 0.339 32 Y C 0.111 176.011 175.900 -0.001 0.000 1.011 32 Y CA -1.252 56.860 58.100 0.020 0.000 1.093 32 Y CB 0.803 39.282 38.460 0.032 0.000 1.201 32 Y HN -0.202 nan 8.280 nan 0.000 0.455 33 Y N 2.855 123.096 120.300 -0.098 0.000 2.578 33 Y HA 0.116 4.524 4.550 -0.237 0.000 0.339 33 Y C 0.159 175.982 175.900 -0.129 0.000 1.231 33 Y CA -0.414 57.569 58.100 -0.194 0.000 1.461 33 Y CB 0.325 38.563 38.460 -0.370 0.000 1.323 33 Y HN 0.327 nan 8.280 nan 0.000 0.590 34 M N 1.898 121.502 119.600 0.008 0.000 2.326 34 M HA 0.340 4.719 4.480 -0.167 0.000 0.306 34 M C -0.624 175.655 176.300 -0.034 0.000 1.054 34 M CA -0.686 54.572 55.300 -0.070 0.000 0.922 34 M CB 1.944 34.500 32.600 -0.073 0.000 1.632 34 M HN 0.474 nan 8.290 nan 0.000 0.436 35 S N 1.437 116.994 115.700 -0.238 0.000 2.568 35 S HA 0.708 5.078 4.470 -0.167 0.000 0.302 35 S C -1.570 172.811 174.600 -0.364 0.000 1.082 35 S CA -0.562 57.553 58.200 -0.142 0.000 1.009 35 S CB 1.457 64.576 63.200 -0.135 0.000 1.069 35 S HN 0.601 nan 8.310 nan 0.000 0.500 36 W N 1.382 122.611 121.300 -0.120 0.000 2.573 36 W HA 0.672 5.236 4.660 -0.160 0.000 0.326 36 W C -1.006 175.482 176.519 -0.051 0.000 1.049 36 W CA -0.513 56.799 57.345 -0.056 0.000 1.220 36 W CB 1.374 30.834 29.460 -0.001 0.000 1.373 36 W HN 0.286 nan 8.180 nan 0.000 0.507 37 V N 3.886 124.020 119.914 0.367 0.000 2.709 37 V HA 0.592 4.612 4.120 -0.167 0.000 0.308 37 V C -0.281 176.012 176.094 0.331 0.000 1.062 37 V CA -1.286 61.233 62.300 0.365 0.000 0.901 37 V CB 1.695 33.821 31.823 0.505 0.000 1.003 37 V HN 0.618 nan 8.190 nan 0.000 0.425 38 R N 3.003 123.571 120.500 0.113 0.000 2.892 38 R HA 0.863 5.102 4.340 -0.167 0.000 0.265 38 R C -1.021 175.268 176.300 -0.018 0.000 1.025 38 R CA -0.896 55.067 56.100 -0.228 0.000 0.982 38 R CB 2.314 32.106 30.300 -0.847 0.000 1.185 38 R HN 0.643 nan 8.270 nan 0.000 0.484 39 Q N 1.560 121.316 119.800 -0.074 0.000 2.444 39 Q HA 0.339 4.578 4.340 -0.167 0.000 0.239 39 Q C -2.701 173.306 176.000 0.012 0.000 0.853 39 Q CA -2.016 53.817 55.803 0.049 0.000 0.856 39 Q CB 2.575 31.424 28.738 0.185 0.000 1.413 39 Q HN 0.494 nan 8.270 nan 0.000 0.437 40 P HA 0.128 nan 4.420 nan 0.000 0.269 40 P C -2.574 174.753 177.300 0.044 0.000 1.215 40 P CA -0.957 62.164 63.100 0.035 0.000 0.780 40 P CB 0.016 31.744 31.700 0.047 0.000 0.898 41 P HA -0.006 nan 4.420 nan 0.000 0.260 41 P C 0.987 178.316 177.300 0.049 0.000 1.185 41 P CA 1.542 64.669 63.100 0.044 0.000 0.763 41 P CB -0.257 31.471 31.700 0.045 0.000 0.776 42 G N 1.575 110.403 108.800 0.046 0.000 2.155 42 G HA2 -0.233 3.627 3.960 -0.167 0.000 0.257 42 G HA3 -0.233 3.627 3.960 -0.167 0.000 0.257 42 G C 0.270 175.196 174.900 0.043 0.000 0.983 42 G CA 0.149 45.275 45.100 0.044 0.000 0.676 42 G HN 0.474 nan 8.290 nan 0.000 0.528 43 K N -0.247 120.182 120.400 0.048 0.000 2.316 43 K HA 0.876 5.096 4.320 -0.167 0.000 0.234 43 K C 0.604 177.238 176.600 0.056 0.000 1.054 43 K CA -0.082 56.235 56.287 0.050 0.000 0.879 43 K CB 1.158 33.690 32.500 0.052 0.000 1.252 43 K HN 0.597 nan 8.250 nan 0.000 0.471 44 A N 0.680 123.536 122.820 0.060 0.000 2.287 44 A HA 0.475 4.695 4.320 -0.167 0.000 0.273 44 A C 0.024 177.666 177.584 0.097 0.000 1.091 44 A CA -0.511 51.567 52.037 0.068 0.000 0.817 44 A CB -0.069 18.970 19.000 0.065 0.000 1.069 44 A HN 0.541 nan 8.150 nan 0.000 0.492 45 L N 0.686 121.978 121.223 0.116 0.000 2.456 45 L HA 0.265 4.505 4.340 -0.167 0.000 0.272 45 L C 0.690 177.681 176.870 0.203 0.000 1.189 45 L CA 0.325 55.273 54.840 0.180 0.000 0.846 45 L CB 0.347 42.533 42.059 0.211 0.000 1.111 45 L HN 0.832 nan 8.230 nan 0.000 0.475 46 E N 2.561 122.899 120.200 0.229 0.000 2.244 46 E HA 0.116 4.366 4.350 -0.167 0.000 0.260 46 E C -1.471 175.326 176.600 0.329 0.000 0.884 46 E CA -0.804 55.744 56.400 0.247 0.000 0.777 46 E CB 1.058 30.859 29.700 0.169 0.000 1.197 46 E HN 0.486 nan 8.360 nan 0.000 0.416 47 W N 6.496 127.926 121.300 0.216 0.000 2.308 47 W HA 0.138 4.693 4.660 -0.175 0.000 0.324 47 W C -0.294 176.362 176.519 0.228 0.000 1.387 47 W CA 0.099 57.593 57.345 0.248 0.000 1.250 47 W CB 0.556 30.163 29.460 0.245 0.000 1.257 47 W HN 0.693 nan 8.180 nan 0.000 0.554 48 L N 5.342 126.317 121.223 -0.413 0.000 2.388 48 L HA 0.518 4.758 4.340 -0.167 0.000 0.209 48 L C 1.292 177.714 176.870 -0.747 0.000 1.061 48 L CA 0.590 55.254 54.840 -0.293 0.000 0.834 48 L CB -0.555 41.533 42.059 0.049 0.000 1.029 48 L HN 0.650 nan 8.230 nan 0.000 0.473 49 G N -0.329 107.554 108.800 -1.528 0.000 2.321 49 G HA2 0.348 4.208 3.960 -0.167 0.000 0.298 49 G HA3 0.348 4.208 3.960 -0.167 0.000 0.298 49 G C -1.939 172.648 174.900 -0.521 0.000 1.385 49 G CA -0.433 43.849 45.100 -1.364 0.000 0.856 49 G HN -0.080 nan 8.290 nan 0.000 0.584 50 F N -1.101 118.831 119.950 -0.030 0.000 2.692 50 F HA 0.923 5.378 4.527 -0.119 0.000 0.320 50 F C -0.850 174.961 175.800 0.019 0.000 1.123 50 F CA -2.177 55.901 58.000 0.129 0.000 0.961 50 F CB 1.142 40.369 39.000 0.378 0.000 1.383 50 F HN 0.761 nan 8.300 nan 0.000 0.483 51 I N 0.377 121.211 120.570 0.440 0.000 3.294 51 I HA 0.589 4.659 4.170 -0.167 0.000 0.311 51 I C 1.239 177.293 176.117 -0.105 0.000 1.111 51 I CA -0.455 60.971 61.300 0.211 0.000 0.976 51 I CB 2.018 40.127 38.000 0.183 0.000 1.260 51 I HN 1.149 nan 8.210 nan 0.000 0.474 52 A N 2.177 124.816 122.820 -0.302 0.000 4.391 52 A HA -0.331 3.888 4.320 -0.167 0.000 0.241 52 A C 1.431 178.910 177.584 -0.175 0.000 1.011 52 A CA 2.503 54.432 52.037 -0.179 0.000 1.066 52 A CB -1.390 17.542 19.000 -0.113 0.000 1.053 52 A HN 0.708 nan 8.150 nan 0.000 0.519 53 K N -1.459 118.796 120.400 -0.242 0.000 2.374 53 K HA 0.333 4.553 4.320 -0.167 0.000 0.196 53 K C 1.272 177.751 176.600 -0.201 0.000 1.023 53 K CA 0.896 57.069 56.287 -0.189 0.000 1.103 53 K CB -0.124 32.252 32.500 -0.207 0.000 0.848 53 K HN 1.595 nan 8.250 nan 0.000 0.528 54 G N 1.542 110.166 108.800 -0.293 0.000 2.143 54 G HA2 -0.327 3.533 3.960 -0.167 0.000 0.248 54 G HA3 -0.327 3.533 3.960 -0.167 0.000 0.248 54 G C -0.162 174.711 174.900 -0.046 0.000 0.991 54 G CA 0.099 45.098 45.100 -0.168 0.000 0.689 54 G HN 0.284 nan 8.290 nan 0.000 0.522 55 Y N -1.204 119.046 120.300 -0.083 0.000 3.589 55 Y HA -0.271 4.194 4.550 -0.142 0.000 0.218 55 Y C 1.591 177.466 175.900 -0.041 0.000 1.234 55 Y CA 1.420 59.473 58.100 -0.078 0.000 1.576 55 Y CB -2.795 35.651 38.460 -0.023 0.000 1.487 55 Y HN 1.055 nan 8.280 nan 0.000 0.616 56 T N -1.627 112.946 114.554 0.030 0.000 2.907 56 T HA 0.531 4.781 4.350 -0.167 0.000 0.298 56 T C 0.607 175.349 174.700 0.070 0.000 1.017 56 T CA -0.178 61.954 62.100 0.053 0.000 1.118 56 T CB 1.993 70.881 68.868 0.033 0.000 0.948 56 T HN 0.432 nan 8.240 nan 0.000 0.531 57 T N 0.453 115.031 114.554 0.041 0.000 2.943 57 T HA 0.696 4.946 4.350 -0.167 0.000 0.284 57 T C -0.841 173.700 174.700 -0.266 0.000 1.015 57 T CA -1.015 61.030 62.100 -0.092 0.000 1.042 57 T CB 1.462 70.245 68.868 -0.143 0.000 1.055 57 T HN 0.703 nan 8.240 nan 0.000 0.500 58 E N 0.698 120.544 120.200 -0.590 0.000 2.366 58 E HA 0.434 4.683 4.350 -0.167 0.000 0.278 58 E C -1.664 174.439 176.600 -0.829 0.000 0.923 58 E CA -0.576 55.480 56.400 -0.573 0.000 0.761 58 E CB 2.258 31.702 29.700 -0.427 0.000 1.231 58 E HN 0.778 nan 8.360 nan 0.000 0.443 59 Y N -0.565 119.719 120.300 -0.028 0.000 2.553 59 Y HA 0.291 4.745 4.550 -0.159 0.000 0.347 59 Y C 0.675 176.607 175.900 0.055 0.000 1.019 59 Y CA -1.025 57.020 58.100 -0.092 0.000 1.032 59 Y CB 1.658 40.088 38.460 -0.050 0.000 1.284 59 Y HN 0.447 nan 8.280 nan 0.000 0.466 60 S N 0.359 116.177 115.700 0.196 0.000 2.584 60 S HA 0.347 4.717 4.470 -0.167 0.000 0.270 60 S C 1.231 175.933 174.600 0.169 0.000 1.346 60 S CA -0.167 58.204 58.200 0.286 0.000 1.018 60 S CB 1.206 64.578 63.200 0.285 0.000 0.899 60 S HN 0.957 nan 8.310 nan 0.000 0.542 61 A N 1.699 124.606 122.820 0.143 0.000 1.972 61 A HA -0.057 4.163 4.320 -0.167 0.000 0.219 61 A C 2.424 180.029 177.584 0.034 0.000 1.169 61 A CA 1.813 53.899 52.037 0.082 0.000 0.635 61 A CB -1.473 17.570 19.000 0.072 0.000 0.810 61 A HN 1.335 nan 8.150 nan 0.000 0.446 62 S N -0.502 115.218 115.700 0.032 0.000 2.461 62 S HA -0.013 4.357 4.470 -0.167 0.000 0.228 62 S C 1.411 175.942 174.600 -0.114 0.000 1.005 62 S CA 1.187 59.374 58.200 -0.020 0.000 0.942 62 S CB -0.463 62.742 63.200 0.009 0.000 0.776 62 S HN 1.124 nan 8.310 nan 0.000 0.514 63 V N -2.386 117.451 119.914 -0.128 0.000 3.528 63 V HA 0.424 4.444 4.120 -0.167 0.000 0.294 63 V C 0.214 176.143 176.094 -0.276 0.000 1.404 63 V CA -0.743 61.362 62.300 -0.326 0.000 1.065 63 V CB -0.775 30.865 31.823 -0.305 0.000 0.904 63 V HN 0.166 nan 8.190 nan 0.000 0.435 64 K N 1.939 122.263 120.400 -0.127 0.000 2.550 64 K HA 0.302 4.521 4.320 -0.167 0.000 0.280 64 K C 1.332 177.842 176.600 -0.150 0.000 0.987 64 K CA 1.194 57.423 56.287 -0.098 0.000 1.048 64 K CB 0.012 32.512 32.500 -0.001 0.000 0.879 64 K HN 0.788 nan 8.250 nan 0.000 0.491 65 G N 2.035 110.736 108.800 -0.165 0.000 2.166 65 G HA2 -0.337 3.523 3.960 -0.167 0.000 0.260 65 G HA3 -0.337 3.523 3.960 -0.167 0.000 0.260 65 G C 0.774 175.582 174.900 -0.153 0.000 0.986 65 G CA 0.954 45.975 45.100 -0.130 0.000 0.683 65 G HN 0.726 nan 8.290 nan 0.000 0.527 66 R N -2.075 118.289 120.500 -0.226 0.000 2.561 66 R HA 0.414 4.654 4.340 -0.167 0.000 0.213 66 R C -0.163 176.103 176.300 -0.056 0.000 0.885 66 R CA -0.009 55.956 56.100 -0.224 0.000 1.002 66 R CB 0.512 30.572 30.300 -0.399 0.000 1.432 66 R HN 0.167 nan 8.270 nan 0.000 0.651 67 F N 0.168 119.951 119.950 -0.278 0.000 2.508 67 F HA 0.508 4.934 4.527 -0.169 0.000 0.325 67 F C 0.027 175.522 175.800 -0.508 0.000 1.090 67 F CA -0.948 56.863 58.000 -0.315 0.000 0.945 67 F CB 2.132 40.988 39.000 -0.239 0.000 1.156 67 F HN -0.290 nan 8.300 nan 0.000 0.463 68 T N 4.276 118.751 114.554 -0.132 0.000 2.876 68 T HA 0.717 4.967 4.350 -0.167 0.000 0.289 68 T C -0.483 174.269 174.700 0.086 0.000 1.014 68 T CA -0.434 61.602 62.100 -0.107 0.000 0.986 68 T CB 1.437 70.276 68.868 -0.048 0.000 1.021 68 T HN 0.283 nan 8.240 nan 0.000 0.458 69 I N 2.754 123.533 120.570 0.347 0.000 2.530 69 I HA 0.657 4.727 4.170 -0.167 0.000 0.297 69 I C 0.091 176.388 176.117 0.300 0.000 1.011 69 I CA -0.594 60.919 61.300 0.355 0.000 1.107 69 I CB 2.058 40.339 38.000 0.468 0.000 1.285 69 I HN 0.741 nan 8.210 nan 0.000 0.436 70 S N 5.367 121.253 115.700 0.311 0.000 2.656 70 S HA 0.801 5.171 4.470 -0.167 0.000 0.273 70 S C -1.120 173.688 174.600 0.346 0.000 1.168 70 S CA -1.099 57.261 58.200 0.267 0.000 0.817 70 S CB 2.587 65.900 63.200 0.189 0.000 1.146 70 S HN 0.793 nan 8.310 nan 0.000 0.475 71 R N 0.076 120.737 120.500 0.269 0.000 2.566 71 R HA 0.563 4.803 4.340 -0.167 0.000 0.271 71 R C -2.250 174.174 176.300 0.207 0.000 1.071 71 R CA -0.622 55.652 56.100 0.290 0.000 0.915 71 R CB 1.381 31.863 30.300 0.304 0.000 1.228 71 R HN 0.560 nan 8.270 nan 0.000 0.449 72 D N 2.116 122.643 120.400 0.212 0.000 2.411 72 D HA 0.168 4.708 4.640 -0.167 0.000 0.225 72 D C -0.153 176.175 176.300 0.047 0.000 1.156 72 D CA -0.352 53.718 54.000 0.115 0.000 0.874 72 D CB 0.739 41.632 40.800 0.155 0.000 1.034 72 D HN 0.684 nan 8.370 nan 0.000 0.502 73 N N 0.900 119.643 118.700 0.073 0.000 2.459 73 N HA -0.140 4.499 4.740 -0.167 0.000 0.181 73 N C 1.689 177.238 175.510 0.065 0.000 1.046 73 N CA 0.712 53.860 53.050 0.163 0.000 0.904 73 N CB 0.314 38.855 38.487 0.090 0.000 0.964 73 N HN 0.356 nan 8.380 nan 0.000 0.444 74 S N 0.340 116.042 115.700 0.003 0.000 2.425 74 S HA -0.043 4.327 4.470 -0.167 0.000 0.225 74 S C 1.617 176.174 174.600 -0.071 0.000 1.024 74 S CA 0.565 58.753 58.200 -0.019 0.000 0.951 74 S CB 0.052 63.245 63.200 -0.012 0.000 0.796 74 S HN 0.280 nan 8.310 nan 0.000 0.498 75 Q N 0.578 120.310 119.800 -0.114 0.000 2.282 75 Q HA 0.338 4.578 4.340 -0.167 0.000 0.206 75 Q C -0.349 175.443 176.000 -0.347 0.000 0.878 75 Q CA 0.137 55.836 55.803 -0.173 0.000 0.944 75 Q CB 0.490 29.157 28.738 -0.119 0.000 1.100 75 Q HN 0.492 nan 8.270 nan 0.000 0.509 76 S N 0.843 116.229 115.700 -0.523 0.000 3.682 76 S HA -0.154 4.216 4.470 -0.167 0.000 0.354 76 S C -0.179 173.660 174.600 -1.268 0.000 1.034 76 S CA 0.455 57.901 58.200 -1.257 0.000 1.084 76 S CB -1.487 61.189 63.200 -0.874 0.000 0.903 76 S HN 0.375 nan 8.310 nan 0.000 0.470 77 I N 1.215 121.286 120.570 -0.831 0.000 2.389 77 I HA 0.479 4.549 4.170 -0.167 0.000 0.288 77 I C -0.004 175.811 176.117 -0.503 0.000 0.999 77 I CA -0.861 60.070 61.300 -0.615 0.000 1.129 77 I CB 1.488 39.181 38.000 -0.512 0.000 1.288 77 I HN 0.198 nan 8.210 nan 0.000 0.444 78 L N 7.768 128.807 121.223 -0.307 0.000 2.357 78 L HA 0.505 4.744 4.340 -0.167 0.000 0.273 78 L C -1.393 175.411 176.870 -0.110 0.000 1.080 78 L CA 0.245 55.080 54.840 -0.010 0.000 0.803 78 L CB 0.671 42.793 42.059 0.105 0.000 1.174 78 L HN 0.304 nan 8.230 nan 0.000 0.443 79 Y N 4.059 124.606 120.300 0.412 0.000 2.570 79 Y HA 0.700 5.151 4.550 -0.166 0.000 0.345 79 Y C -0.916 175.087 175.900 0.171 0.000 1.014 79 Y CA -0.871 57.397 58.100 0.279 0.000 1.063 79 Y CB 1.924 40.444 38.460 0.100 0.000 1.272 79 Y HN 0.542 nan 8.280 nan 0.000 0.477 80 L N 2.567 123.714 121.223 -0.127 0.000 2.446 80 L HA 0.515 4.755 4.340 -0.167 0.000 0.268 80 L C -1.120 175.484 176.870 -0.443 0.000 0.975 80 L CA -0.599 53.878 54.840 -0.604 0.000 0.848 80 L CB 1.516 42.593 42.059 -1.638 0.000 1.225 80 L HN 0.675 nan 8.230 nan 0.000 0.410 81 Q N 4.379 124.006 119.800 -0.289 0.000 2.230 81 Q HA 0.894 5.134 4.340 -0.167 0.000 0.248 81 Q C -1.764 174.068 176.000 -0.280 0.000 0.915 81 Q CA -0.079 55.582 55.803 -0.238 0.000 0.900 81 Q CB 1.264 29.927 28.738 -0.125 0.000 1.229 81 Q HN 0.725 nan 8.270 nan 0.000 0.439 82 L N 2.769 124.020 121.223 0.046 0.000 2.765 82 L HA 0.504 4.743 4.340 -0.167 0.000 0.254 82 L C -1.195 175.704 176.870 0.049 0.000 0.939 82 L CA -0.986 53.898 54.840 0.073 0.000 0.949 82 L CB 1.797 43.895 42.059 0.065 0.000 1.521 82 L HN 0.703 nan 8.230 nan 0.000 0.434 83 R N 0.757 121.292 120.500 0.059 0.000 2.950 83 R HA 0.821 5.061 4.340 -0.167 0.000 0.253 83 R C 0.608 176.948 176.300 0.067 0.000 1.168 83 R CA -0.230 55.899 56.100 0.048 0.000 1.014 83 R CB 0.610 30.927 30.300 0.029 0.000 1.228 83 R HN 0.546 nan 8.270 nan 0.000 0.487 84 A N 0.404 123.260 122.820 0.060 0.000 2.024 84 A HA -0.177 4.043 4.320 -0.167 0.000 0.220 84 A C 1.252 178.885 177.584 0.081 0.000 1.164 84 A CA 1.706 53.787 52.037 0.073 0.000 0.643 84 A CB -0.715 18.323 19.000 0.065 0.000 0.806 84 A HN 0.801 nan 8.150 nan 0.000 0.451 85 E N 0.525 120.768 120.200 0.072 0.000 2.338 85 E HA -0.099 4.151 4.350 -0.167 0.000 0.197 85 E C 0.851 177.517 176.600 0.111 0.000 1.007 85 E CA 1.051 57.496 56.400 0.075 0.000 0.849 85 E CB -0.108 29.623 29.700 0.052 0.000 0.774 85 E HN 0.552 nan 8.360 nan 0.000 0.506 86 D N -0.010 120.476 120.400 0.144 0.000 2.349 86 D HA 0.030 4.569 4.640 -0.167 0.000 0.215 86 D C -0.132 176.322 176.300 0.257 0.000 1.016 86 D CA 0.275 54.423 54.000 0.247 0.000 0.870 86 D CB 0.086 41.058 40.800 0.285 0.000 0.917 86 D HN -0.063 nan 8.370 nan 0.000 0.524 87 S N 0.806 116.606 115.700 0.166 0.000 2.506 87 S HA 0.417 4.787 4.470 -0.167 0.000 0.291 87 S C 0.279 174.963 174.600 0.140 0.000 1.230 87 S CA -0.213 58.073 58.200 0.143 0.000 1.107 87 S CB 0.566 63.828 63.200 0.102 0.000 0.942 87 S HN 0.336 nan 8.310 nan 0.000 0.502 88 A N 3.474 126.403 122.820 0.182 0.000 2.515 88 A HA 0.651 4.871 4.320 -0.167 0.000 0.292 88 A C -0.490 177.147 177.584 0.087 0.000 1.065 88 A CA -0.933 51.146 52.037 0.070 0.000 0.641 88 A CB 0.604 19.560 19.000 -0.074 0.000 1.306 88 A HN 0.452 nan 8.150 nan 0.000 0.441 89 T N 1.358 115.884 114.554 -0.047 0.000 2.817 89 T HA 0.534 4.784 4.350 -0.167 0.000 0.293 89 T C -1.276 173.277 174.700 -0.245 0.000 0.964 89 T CA 0.791 62.823 62.100 -0.114 0.000 1.085 89 T CB -0.204 68.538 68.868 -0.211 0.000 0.921 89 T HN 0.316 nan 8.240 nan 0.000 0.502 90 Y N 2.540 122.713 120.300 -0.213 0.000 2.328 90 Y HA 0.447 4.896 4.550 -0.169 0.000 0.337 90 Y C -0.386 175.513 175.900 -0.002 0.000 0.966 90 Y CA -1.047 57.031 58.100 -0.038 0.000 1.136 90 Y CB 0.762 39.212 38.460 -0.018 0.000 1.170 90 Y HN 0.575 nan 8.280 nan 0.000 0.470 91 Y N 1.894 122.453 120.300 0.431 0.000 2.420 91 Y HA 0.532 4.981 4.550 -0.168 0.000 0.334 91 Y C 0.271 176.286 175.900 0.191 0.000 1.094 91 Y CA -1.366 56.951 58.100 0.361 0.000 1.126 91 Y CB 1.212 39.953 38.460 0.469 0.000 1.217 91 Y HN 0.668 nan 8.280 nan 0.000 0.462 92 c N 0.829 119.420 118.600 -0.015 0.000 2.376 92 c HA 1.004 5.474 4.570 -0.167 0.000 0.335 92 c C -0.128 173.705 174.090 -0.428 0.000 1.229 92 c CA -0.814 55.129 56.329 -0.644 0.000 1.867 92 c CB 0.021 41.869 42.510 -1.104 0.000 2.319 92 c HN 1.000 nan 8.230 nan 0.000 0.515 93 A N 3.335 125.753 122.820 -0.670 0.000 2.449 93 A HA 0.775 4.995 4.320 -0.167 0.000 0.302 93 A C -0.413 176.761 177.584 -0.684 0.000 1.048 93 A CA -0.658 50.880 52.037 -0.833 0.000 0.708 93 A CB 0.950 18.976 19.000 -1.624 0.000 1.274 93 A HN 1.009 nan 8.150 nan 0.000 0.410 94 R N 1.683 121.900 120.500 -0.472 0.000 2.370 94 R HA 0.150 4.390 4.340 -0.167 0.000 0.309 94 R C -0.554 175.589 176.300 -0.262 0.000 1.059 94 R CA -0.056 55.829 56.100 -0.357 0.000 0.981 94 R CB 0.326 30.328 30.300 -0.496 0.000 0.972 94 R HN 0.881 nan 8.270 nan 0.000 0.437 95 D N 3.190 123.510 120.400 -0.134 0.000 2.446 95 D HA 0.156 4.696 4.640 -0.167 0.000 0.288 95 D C 0.522 176.906 176.300 0.140 0.000 1.195 95 D CA -0.461 53.568 54.000 0.048 0.000 1.095 95 D CB 0.449 41.276 40.800 0.045 0.000 1.153 95 D HN 0.532 nan 8.370 nan 0.000 0.568 96 I N -1.224 119.315 120.570 -0.051 0.000 2.823 96 I HA 0.296 4.365 4.170 -0.167 0.000 0.290 96 I C -0.213 175.729 176.117 -0.291 0.000 1.091 96 I CA -0.371 60.803 61.300 -0.210 0.000 1.365 96 I CB 1.264 38.996 38.000 -0.447 0.000 1.427 96 I HN 0.168 nan 8.210 nan 0.000 0.583 97 S N 2.293 117.766 115.700 -0.378 0.000 2.259 97 S HA 0.475 4.845 4.470 -0.167 0.000 0.181 97 S C -2.259 172.140 174.600 -0.336 0.000 1.589 97 S CA -0.978 56.916 58.200 -0.510 0.000 1.234 97 S CB 0.947 63.470 63.200 -1.128 0.000 1.119 97 S HN 0.618 nan 8.310 nan 0.000 0.458 98 P HA 0.159 nan 4.420 nan 0.000 0.240 98 P C 0.895 178.115 177.300 -0.133 0.000 1.190 98 P CA 0.333 63.314 63.100 -0.199 0.000 0.781 98 P CB 0.128 31.702 31.700 -0.210 0.000 0.931 99 S N -1.279 114.345 115.700 -0.126 0.000 2.548 99 S HA 0.190 4.560 4.470 -0.167 0.000 0.215 99 S C 0.390 174.935 174.600 -0.091 0.000 0.976 99 S CA -0.058 58.087 58.200 -0.091 0.000 0.908 99 S CB -0.453 62.700 63.200 -0.078 0.000 0.781 99 S HN 0.149 nan 8.310 nan 0.000 0.519 100 F N 1.521 121.454 119.950 -0.028 0.000 2.303 100 F HA 0.434 4.853 4.527 -0.181 0.000 0.368 100 F C 1.382 177.146 175.800 -0.060 0.000 1.105 100 F CA -1.133 56.791 58.000 -0.127 0.000 1.153 100 F CB 0.745 39.527 39.000 -0.363 0.000 1.362 100 F HN 0.115 nan 8.300 nan 0.000 0.511 101 A N 3.469 126.310 122.820 0.036 0.000 1.930 101 A HA -0.072 4.148 4.320 -0.167 0.000 0.217 101 A C -0.140 177.185 177.584 -0.432 0.000 1.175 101 A CA 1.345 53.247 52.037 -0.224 0.000 0.627 101 A CB -0.263 18.558 19.000 -0.298 0.000 0.815 101 A HN 0.644 nan 8.150 nan 0.000 0.443 102 Y N -3.389 116.910 120.300 -0.002 0.000 2.477 102 Y HA 0.522 4.966 4.550 -0.176 0.000 0.347 102 Y C -0.737 175.161 175.900 -0.004 0.000 0.981 102 Y CA -1.109 57.016 58.100 0.042 0.000 1.033 102 Y CB 1.237 39.628 38.460 -0.116 0.000 1.245 102 Y HN 0.282 nan 8.280 nan 0.000 0.455 103 W N 0.319 121.677 121.300 0.098 0.000 2.850 103 W HA 0.752 5.320 4.660 -0.155 0.000 0.349 103 W C 0.257 176.827 176.519 0.084 0.000 1.133 103 W CA -1.288 56.086 57.345 0.048 0.000 1.117 103 W CB 1.110 30.564 29.460 -0.011 0.000 1.442 103 W HN 0.677 nan 8.180 nan 0.000 0.575 104 G N 0.484 109.498 108.800 0.357 0.000 2.522 104 G HA2 0.306 4.165 3.960 -0.167 0.000 0.304 104 G HA3 0.306 4.165 3.960 -0.167 0.000 0.304 104 G C 0.516 175.637 174.900 0.369 0.000 1.210 104 G CA -0.400 44.866 45.100 0.276 0.000 0.960 104 G HN 0.468 nan 8.290 nan 0.000 0.497 105 Q N -0.165 119.785 119.800 0.250 0.000 2.369 105 Q HA 0.191 4.431 4.340 -0.167 0.000 0.206 105 Q C 0.897 177.053 176.000 0.259 0.000 0.963 105 Q CA 1.141 57.086 55.803 0.236 0.000 0.894 105 Q CB -0.567 28.249 28.738 0.130 0.000 0.965 105 Q HN 1.880 nan 8.270 nan 0.000 0.475 106 G N 0.161 109.074 108.800 0.189 0.000 2.705 106 G HA2 -0.160 3.700 3.960 -0.167 0.000 0.686 106 G HA3 -0.160 3.700 3.960 -0.167 0.000 0.686 106 G C -1.034 173.821 174.900 -0.075 0.000 1.285 106 G CA -0.085 44.942 45.100 -0.120 0.000 0.800 106 G HN 0.420 nan 8.290 nan 0.000 0.611 107 T N 0.691 115.202 114.554 -0.070 0.000 2.879 107 T HA 0.559 4.809 4.350 -0.167 0.000 0.290 107 T C -0.168 174.517 174.700 -0.025 0.000 0.993 107 T CA -0.430 61.651 62.100 -0.033 0.000 0.975 107 T CB 1.144 70.011 68.868 -0.001 0.000 0.981 107 T HN 1.465 nan 8.240 nan 0.000 0.439 108 L N 6.535 127.729 121.223 -0.047 0.000 2.360 108 L HA 0.621 4.861 4.340 -0.167 0.000 0.276 108 L C -0.799 176.056 176.870 -0.025 0.000 1.121 108 L CA 0.192 55.016 54.840 -0.027 0.000 0.845 108 L CB 0.701 42.721 42.059 -0.066 0.000 1.143 108 L HN 0.474 nan 8.230 nan 0.000 0.452 109 V N 4.173 124.110 119.914 0.038 0.000 2.448 109 V HA 0.534 4.554 4.120 -0.167 0.000 0.295 109 V C 0.036 176.143 176.094 0.021 0.000 1.025 109 V CA -0.467 61.820 62.300 -0.022 0.000 0.859 109 V CB 1.620 33.360 31.823 -0.139 0.000 0.988 109 V HN 0.845 nan 8.190 nan 0.000 0.431 110 T N 4.186 118.730 114.554 -0.017 0.000 2.841 110 T HA 0.595 4.845 4.350 -0.167 0.000 0.285 110 T C -0.922 173.800 174.700 0.037 0.000 0.991 110 T CA -0.442 61.663 62.100 0.008 0.000 0.966 110 T CB 1.374 70.207 68.868 -0.057 0.000 0.962 110 T HN 0.335 nan 8.240 nan 0.000 0.438 111 V N 4.853 124.809 119.914 0.069 0.000 2.334 111 V HA 0.708 4.727 4.120 -0.167 0.000 0.267 111 V C 0.341 176.499 176.094 0.106 0.000 1.040 111 V CA -0.463 61.881 62.300 0.074 0.000 0.866 111 V CB 0.510 32.374 31.823 0.068 0.000 1.019 111 V HN 0.985 nan 8.190 nan 0.000 0.468 112 S N 3.370 119.146 115.700 0.126 0.000 2.550 112 S HA 0.675 5.045 4.470 -0.167 0.000 0.270 112 S C 0.544 175.201 174.600 0.095 0.000 1.145 112 S CA 0.198 58.484 58.200 0.144 0.000 0.852 112 S CB 2.078 65.461 63.200 0.305 0.000 1.119 112 S HN 0.899 nan 8.310 nan 0.000 0.465 113 A N 2.137 124.977 122.820 0.035 0.000 2.238 113 A HA 0.653 4.873 4.320 -0.167 0.000 0.208 113 A C 1.140 178.704 177.584 -0.032 0.000 1.177 113 A CA 0.716 52.755 52.037 0.003 0.000 0.804 113 A CB -0.886 18.104 19.000 -0.016 0.000 0.823 113 A HN 1.206 nan 8.150 nan 0.000 0.482 114 A N -0.502 122.277 122.820 -0.067 0.000 2.262 114 A HA 0.527 4.747 4.320 -0.167 0.000 0.273 114 A C 0.514 178.056 177.584 -0.071 0.000 1.202 114 A CA 0.218 52.122 52.037 -0.222 0.000 0.811 114 A CB -0.172 18.404 19.000 -0.706 0.000 1.159 114 A HN 0.235 nan 8.150 nan 0.000 0.505 115 T N 0.895 115.380 114.554 -0.115 0.000 2.829 115 T HA 0.443 4.693 4.350 -0.167 0.000 0.282 115 T C -0.080 174.748 174.700 0.212 0.000 0.990 115 T CA -0.016 62.115 62.100 0.052 0.000 1.028 115 T CB 0.885 69.782 68.868 0.049 0.000 0.951 115 T HN 0.548 nan 8.240 nan 0.000 0.460 116 T N 3.474 118.169 114.554 0.234 0.000 2.738 116 T HA 0.366 4.615 4.350 -0.167 0.000 0.293 116 T C 0.388 175.257 174.700 0.281 0.000 0.913 116 T CA -0.023 62.255 62.100 0.296 0.000 1.103 116 T CB 0.004 68.996 68.868 0.206 0.000 0.880 116 T HN 0.672 nan 8.240 nan 0.000 0.526 117 T N 1.855 116.622 114.554 0.355 0.000 2.881 117 T HA 0.659 4.908 4.350 -0.167 0.000 0.291 117 T C 0.043 174.835 174.700 0.153 0.000 0.990 117 T CA -0.794 61.467 62.100 0.269 0.000 0.976 117 T CB 0.947 70.019 68.868 0.341 0.000 0.970 117 T HN 0.642 nan 8.240 nan 0.000 0.438 118 A N 6.291 129.148 122.820 0.062 0.000 2.448 118 A HA 0.653 4.872 4.320 -0.167 0.000 0.239 118 A C -2.206 175.310 177.584 -0.113 0.000 1.080 118 A CA -1.023 50.950 52.037 -0.108 0.000 0.779 118 A CB -0.318 18.686 19.000 0.006 0.000 1.026 118 A HN 0.760 nan 8.150 nan 0.000 0.499 119 P HA 0.326 nan 4.420 nan 0.000 0.282 119 P C -0.696 176.538 177.300 -0.110 0.000 1.259 119 P CA -0.415 62.656 63.100 -0.047 0.000 0.826 119 P CB 1.281 32.932 31.700 -0.082 0.000 1.064 120 S N 0.277 115.894 115.700 -0.139 0.000 2.508 120 S HA 0.380 4.750 4.470 -0.167 0.000 0.284 120 S C -0.111 174.190 174.600 -0.498 0.000 1.192 120 S CA -0.556 57.433 58.200 -0.351 0.000 1.070 120 S CB 0.572 63.526 63.200 -0.410 0.000 1.004 120 S HN 0.184 nan 8.310 nan 0.000 0.493 121 V N 4.727 124.313 119.914 -0.547 0.000 2.334 121 V HA 0.389 4.409 4.120 -0.167 0.000 0.281 121 V C -1.302 174.522 176.094 -0.450 0.000 1.016 121 V CA -0.640 61.417 62.300 -0.406 0.000 0.832 121 V CB 0.076 31.753 31.823 -0.244 0.000 0.999 121 V HN 0.760 nan 8.190 nan 0.000 0.439 122 Y N 5.638 125.937 120.300 -0.000 0.000 2.387 122 Y HA 0.604 5.054 4.550 -0.167 0.000 0.336 122 Y C -2.314 173.598 175.900 0.020 0.000 1.067 122 Y CA -3.312 54.794 58.100 0.010 0.000 1.114 122 Y CB 1.434 39.903 38.460 0.015 0.000 1.208 122 Y HN 0.426 nan 8.280 nan 0.000 0.458 123 P HA 0.281 nan 4.420 nan 0.000 0.279 123 P C -0.995 176.378 177.300 0.120 0.000 1.239 123 P CA -0.299 62.880 63.100 0.133 0.000 0.789 123 P CB 0.836 32.611 31.700 0.124 0.000 0.933 124 L N 3.545 124.828 121.223 0.100 0.000 2.277 124 L HA 0.535 4.775 4.340 -0.167 0.000 0.284 124 L C 0.066 176.939 176.870 0.005 0.000 1.028 124 L CA -0.771 54.104 54.840 0.059 0.000 0.835 124 L CB 1.057 43.153 42.059 0.060 0.000 1.215 124 L HN 0.186 nan 8.230 nan 0.000 0.425 125 V N 1.449 121.373 119.914 0.017 0.000 2.925 125 V HA 0.712 4.732 4.120 -0.167 0.000 0.311 125 V C -2.507 173.609 176.094 0.037 0.000 1.104 125 V CA -2.213 60.089 62.300 0.003 0.000 0.954 125 V CB 1.497 33.375 31.823 0.092 0.000 1.022 125 V HN 0.437 nan 8.190 nan 0.000 0.427 126 P HA 0.295 nan 4.420 nan 0.000 0.269 126 P C 0.661 178.003 177.300 0.069 0.000 1.211 126 P CA 0.728 63.861 63.100 0.054 0.000 0.781 126 P CB 0.192 31.939 31.700 0.078 0.000 0.877 134 S N -1.271 114.440 115.700 0.018 0.000 2.496 134 S HA 0.336 4.705 4.470 -0.167 0.000 0.224 134 S C 1.106 175.718 174.600 0.021 0.000 0.996 134 S CA 1.278 59.489 58.200 0.018 0.000 0.927 134 S CB -0.275 62.932 63.200 0.011 0.000 0.774 134 S HN 1.896 nan 8.310 nan 0.000 0.524 135 S N -0.271 115.439 115.700 0.017 0.000 2.595 135 S HA 0.768 5.138 4.470 -0.167 0.000 0.281 135 S C -1.108 173.498 174.600 0.010 0.000 1.117 135 S CA -0.670 57.536 58.200 0.009 0.000 0.873 135 S CB 1.876 65.069 63.200 -0.012 0.000 1.108 135 S HN 0.536 nan 8.310 nan 0.000 0.477 136 V N 1.344 121.257 119.914 -0.002 0.000 2.656 136 V HA 0.735 4.754 4.120 -0.167 0.000 0.307 136 V C -0.944 175.074 176.094 -0.126 0.000 1.051 136 V CA -0.162 62.123 62.300 -0.025 0.000 0.893 136 V CB 2.204 34.062 31.823 0.058 0.000 0.999 136 V HN 1.117 nan 8.190 nan 0.000 0.426 137 T N 8.215 122.683 114.554 -0.143 0.000 2.756 137 T HA 0.610 4.859 4.350 -0.167 0.000 0.290 137 T C -0.306 174.239 174.700 -0.258 0.000 0.985 137 T CA -0.097 61.885 62.100 -0.196 0.000 0.955 137 T CB 0.533 69.322 68.868 -0.132 0.000 0.930 137 T HN 0.530 nan 8.240 nan 0.000 0.451 138 L N 2.044 123.040 121.223 -0.379 0.000 2.304 138 L HA 0.991 5.231 4.340 -0.167 0.000 0.268 138 L C 0.771 177.471 176.870 -0.283 0.000 1.010 138 L CA -0.967 53.642 54.840 -0.386 0.000 0.813 138 L CB 1.786 43.495 42.059 -0.584 0.000 1.315 138 L HN 0.773 nan 8.230 nan 0.000 0.445 139 G N -0.987 107.797 108.800 -0.027 0.000 2.550 139 G HA2 0.506 4.366 3.960 -0.167 0.000 0.293 139 G HA3 0.506 4.366 3.960 -0.167 0.000 0.293 139 G C -2.261 172.873 174.900 0.389 0.000 1.402 139 G CA -0.356 44.891 45.100 0.245 0.000 0.784 139 G HN 0.572 nan 8.290 nan 0.000 0.482 140 c N 0.082 118.885 118.600 0.338 0.000 2.432 140 c HA 0.586 5.055 4.570 -0.167 0.000 0.334 140 c C -0.204 173.950 174.090 0.108 0.000 1.155 140 c CA -0.597 55.813 56.329 0.134 0.000 1.335 140 c CB 0.263 42.726 42.510 -0.079 0.000 1.964 140 c HN 0.779 nan 8.230 nan 0.000 0.444 141 L N 5.450 126.747 121.223 0.122 0.000 2.281 141 L HA 0.612 4.852 4.340 -0.167 0.000 0.285 141 L C -0.403 176.535 176.870 0.114 0.000 1.074 141 L CA 0.517 55.444 54.840 0.144 0.000 0.817 141 L CB 0.730 42.907 42.059 0.195 0.000 1.168 141 L HN 0.532 nan 8.230 nan 0.000 0.434 142 V N 5.963 125.947 119.914 0.118 0.000 2.357 142 V HA 0.540 4.559 4.120 -0.167 0.000 0.284 142 V C 0.022 176.252 176.094 0.227 0.000 1.018 142 V CA -0.758 61.610 62.300 0.114 0.000 0.841 142 V CB 0.908 32.791 31.823 0.100 0.000 0.991 142 V HN 0.715 nan 8.190 nan 0.000 0.437 143 K N 2.330 122.833 120.400 0.172 0.000 2.395 143 K HA 0.684 4.903 4.320 -0.167 0.000 0.247 143 K C 0.738 177.405 176.600 0.112 0.000 0.973 143 K CA -0.501 55.880 56.287 0.156 0.000 0.828 143 K CB 2.161 34.758 32.500 0.162 0.000 1.272 143 K HN 0.903 nan 8.250 nan 0.000 0.439 144 G N 1.657 110.470 108.800 0.022 0.000 2.273 144 G HA2 -0.274 3.586 3.960 -0.167 0.000 0.280 144 G HA3 -0.274 3.586 3.960 -0.167 0.000 0.280 144 G C -0.486 174.500 174.900 0.143 0.000 1.047 144 G CA 1.052 46.102 45.100 -0.083 0.000 0.869 144 G HN 0.593 nan 8.290 nan 0.000 0.502 145 Y N -2.288 118.155 120.300 0.239 0.000 2.487 145 Y HA 0.863 5.312 4.550 -0.167 0.000 0.337 145 Y C -0.457 175.722 175.900 0.465 0.000 1.076 145 Y CA -2.823 55.374 58.100 0.161 0.000 1.115 145 Y CB 1.572 39.919 38.460 -0.188 0.000 1.235 145 Y HN 0.338 nan 8.280 nan 0.000 0.468 146 F N 4.187 124.386 119.950 0.416 0.000 2.654 146 F HA 0.561 4.988 4.527 -0.166 0.000 0.314 146 F C -2.920 173.139 175.800 0.431 0.000 1.116 146 F CA -1.922 56.319 58.000 0.402 0.000 1.017 146 F CB 2.313 41.395 39.000 0.136 0.000 1.285 146 F HN 0.451 nan 8.300 nan 0.000 0.448 147 P HA 0.283 nan 4.420 nan 0.000 0.321 147 P C -0.993 176.259 177.300 -0.079 0.000 1.304 147 P CA -0.244 62.403 63.100 -0.755 0.000 0.759 147 P CB 1.130 32.308 31.700 -0.869 0.000 1.385 148 E N -0.124 119.901 120.200 -0.292 0.000 2.392 148 E HA 0.217 4.467 4.350 -0.167 0.000 0.256 148 E C -1.909 174.593 176.600 -0.163 0.000 1.145 148 E CA -1.072 55.223 56.400 -0.176 0.000 0.929 148 E CB -0.461 29.006 29.700 -0.389 0.000 0.998 148 E HN 0.417 nan 8.360 nan 0.000 0.442 149 P HA 0.265 nan 4.420 nan 0.000 0.309 149 P C -1.246 175.966 177.300 -0.146 0.000 1.302 149 P CA -0.676 62.358 63.100 -0.110 0.000 0.835 149 P CB 0.944 32.579 31.700 -0.107 0.000 1.324 150 V N -3.417 116.367 119.914 -0.217 0.000 2.656 150 V HA 0.850 4.870 4.120 -0.167 0.000 0.307 150 V C -0.540 175.457 176.094 -0.162 0.000 1.051 150 V CA -0.641 61.497 62.300 -0.270 0.000 0.893 150 V CB 1.143 32.627 31.823 -0.566 0.000 0.999 150 V HN 0.705 nan 8.190 nan 0.000 0.426 151 T N 1.215 115.688 114.554 -0.135 0.000 2.859 151 T HA 0.813 5.063 4.350 -0.167 0.000 0.281 151 T C -0.497 174.128 174.700 -0.126 0.000 1.005 151 T CA -0.726 61.316 62.100 -0.098 0.000 1.025 151 T CB 1.575 70.400 68.868 -0.071 0.000 0.977 151 T HN 0.928 nan 8.240 nan 0.000 0.458 152 V N 2.744 122.590 119.914 -0.113 0.000 2.487 152 V HA 0.588 4.608 4.120 -0.167 0.000 0.298 152 V C -0.216 175.770 176.094 -0.182 0.000 1.028 152 V CA -0.854 61.329 62.300 -0.195 0.000 0.860 152 V CB 1.599 33.312 31.823 -0.183 0.000 0.991 152 V HN 0.900 nan 8.190 nan 0.000 0.427 153 K N 3.157 123.382 120.400 -0.291 0.000 2.375 153 K HA 0.585 4.804 4.320 -0.167 0.000 0.249 153 K C -1.717 174.660 176.600 -0.372 0.000 0.942 153 K CA -0.446 55.726 56.287 -0.191 0.000 0.806 153 K CB 2.357 34.799 32.500 -0.096 0.000 1.227 153 K HN 0.571 nan 8.250 nan 0.000 0.430 154 W N 2.026 123.277 121.300 -0.082 0.000 2.478 154 W HA 0.281 4.841 4.660 -0.167 0.000 0.318 154 W C -0.008 176.464 176.519 -0.078 0.000 1.062 154 W CA -0.311 56.976 57.345 -0.097 0.000 1.210 154 W CB 1.004 30.423 29.460 -0.069 0.000 1.325 154 W HN 0.619 nan 8.180 nan 0.000 0.496 155 N N 2.805 121.558 118.700 0.087 0.000 2.714 155 N HA -0.290 4.349 4.740 -0.167 0.000 0.252 155 N C -0.704 174.906 175.510 0.168 0.000 1.014 155 N CA 1.221 54.330 53.050 0.098 0.000 0.735 155 N CB -2.094 36.503 38.487 0.183 0.000 0.924 155 N HN 0.701 nan 8.380 nan 0.000 0.540 156 Y N -2.525 117.794 120.300 0.032 0.000 3.491 156 Y HA -0.235 4.214 4.550 -0.167 0.000 0.215 156 Y C 1.607 177.524 175.900 0.027 0.000 1.219 156 Y CA 1.672 59.778 58.100 0.011 0.000 1.485 156 Y CB -1.628 36.838 38.460 0.010 0.000 1.450 156 Y HN 0.580 nan 8.280 nan 0.000 0.603 157 G N -2.071 106.804 108.800 0.125 0.000 2.195 157 G HA2 -0.204 3.655 3.960 -0.167 0.000 0.246 157 G HA3 -0.204 3.655 3.960 -0.167 0.000 0.246 157 G C 1.077 176.045 174.900 0.113 0.000 0.984 157 G CA 0.513 45.679 45.100 0.110 0.000 0.633 157 G HN 1.347 nan 8.290 nan 0.000 0.525 158 A N -0.435 122.465 122.820 0.134 0.000 1.970 158 A HA 0.522 4.742 4.320 -0.167 0.000 0.216 158 A C 1.368 179.013 177.584 0.101 0.000 1.170 158 A CA 1.289 53.393 52.037 0.111 0.000 0.645 158 A CB 0.037 19.110 19.000 0.122 0.000 0.816 158 A HN 0.995 nan 8.150 nan 0.000 0.447 159 L N 1.699 122.998 121.223 0.127 0.000 2.288 159 L HA 0.224 4.464 4.340 -0.167 0.000 0.283 159 L C 0.728 177.659 176.870 0.102 0.000 1.072 159 L CA 0.025 54.928 54.840 0.105 0.000 0.862 159 L CB 1.011 43.150 42.059 0.132 0.000 1.245 159 L HN 0.423 nan 8.230 nan 0.000 0.432 160 S N -0.398 115.337 115.700 0.058 0.000 2.559 160 S HA 0.198 4.568 4.470 -0.167 0.000 0.226 160 S C 0.616 175.224 174.600 0.014 0.000 1.030 160 S CA -0.416 57.816 58.200 0.054 0.000 0.956 160 S CB 0.514 63.746 63.200 0.053 0.000 0.900 160 S HN 0.455 nan 8.310 nan 0.000 0.510 161 S N 1.206 116.900 115.700 -0.010 0.000 2.541 161 S HA 0.620 4.990 4.470 -0.167 0.000 0.283 161 S C 0.999 175.556 174.600 -0.071 0.000 1.196 161 S CA 0.053 58.235 58.200 -0.029 0.000 1.062 161 S CB 1.045 64.232 63.200 -0.021 0.000 1.009 161 S HN 1.031 nan 8.310 nan 0.000 0.502 162 G N 1.294 110.052 108.800 -0.070 0.000 2.136 162 G HA2 -0.215 3.645 3.960 -0.167 0.000 0.242 162 G HA3 -0.215 3.645 3.960 -0.167 0.000 0.242 162 G C -0.039 174.775 174.900 -0.143 0.000 0.989 162 G CA -0.066 44.973 45.100 -0.102 0.000 0.682 162 G HN 0.670 nan 8.290 nan 0.000 0.522 163 V N 1.753 121.602 119.914 -0.109 0.000 2.465 163 V HA 0.668 4.688 4.120 -0.167 0.000 0.279 163 V C 0.347 176.421 176.094 -0.033 0.000 1.045 163 V CA -0.529 61.708 62.300 -0.104 0.000 0.938 163 V CB 1.441 33.257 31.823 -0.013 0.000 0.986 163 V HN 0.322 nan 8.190 nan 0.000 0.467 164 R N 2.934 123.420 120.500 -0.022 0.000 2.483 164 R HA 0.505 4.745 4.340 -0.167 0.000 0.303 164 R C -0.872 175.462 176.300 0.057 0.000 0.987 164 R CA -0.445 55.662 56.100 0.012 0.000 0.881 164 R CB 1.837 32.131 30.300 -0.010 0.000 1.177 164 R HN 0.642 nan 8.270 nan 0.000 0.451 165 T N 2.505 117.099 114.554 0.068 0.000 2.809 165 T HA 0.248 4.498 4.350 -0.167 0.000 0.296 165 T C 0.589 175.329 174.700 0.067 0.000 1.015 165 T CA -0.652 61.499 62.100 0.085 0.000 0.954 165 T CB 1.357 70.279 68.868 0.090 0.000 0.950 165 T HN 0.392 nan 8.240 nan 0.000 0.450 166 V N 2.193 122.151 119.914 0.072 0.000 3.003 166 V HA 0.640 4.660 4.120 -0.167 0.000 0.305 166 V C 0.799 176.939 176.094 0.077 0.000 1.078 166 V CA -0.994 61.346 62.300 0.066 0.000 1.083 166 V CB 0.693 32.555 31.823 0.065 0.000 1.039 166 V HN 0.942 nan 8.190 nan 0.000 0.481 167 S N 3.004 118.747 115.700 0.071 0.000 2.572 167 S HA 0.225 4.595 4.470 -0.167 0.000 0.267 167 S C 0.421 175.088 174.600 0.112 0.000 1.361 167 S CA 0.033 58.282 58.200 0.081 0.000 1.009 167 S CB 0.141 63.385 63.200 0.072 0.000 0.888 167 S HN 1.951 nan 8.310 nan 0.000 0.553 168 S N 0.108 115.889 115.700 0.134 0.000 2.585 168 S HA 0.614 4.984 4.470 -0.167 0.000 0.277 168 S C -0.049 174.693 174.600 0.237 0.000 1.241 168 S CA -0.461 57.861 58.200 0.204 0.000 1.041 168 S CB 0.809 64.140 63.200 0.218 0.000 0.987 168 S HN 1.733 nan 8.310 nan 0.000 0.512 169 V N 0.793 120.847 119.914 0.233 0.000 2.628 169 V HA 0.756 4.776 4.120 -0.167 0.000 0.306 169 V C -0.664 175.475 176.094 0.076 0.000 1.045 169 V CA -1.121 61.273 62.300 0.158 0.000 0.905 169 V CB 1.233 33.108 31.823 0.087 0.000 0.997 169 V HN 0.926 nan 8.190 nan 0.000 0.436 170 L N 4.036 125.222 121.223 -0.061 0.000 2.264 170 L HA 0.663 4.902 4.340 -0.167 0.000 0.289 170 L C -0.234 176.529 176.870 -0.178 0.000 1.044 170 L CA 0.431 55.056 54.840 -0.358 0.000 0.807 170 L CB 1.030 42.823 42.059 -0.444 0.000 1.192 170 L HN 1.028 nan 8.230 nan 0.000 0.425 171 Q N 3.255 122.963 119.800 -0.153 0.000 2.271 171 Q HA 0.364 4.604 4.340 -0.167 0.000 0.268 171 Q C -0.304 175.678 176.000 -0.030 0.000 1.021 171 Q CA -0.367 55.395 55.803 -0.067 0.000 0.802 171 Q CB 1.734 30.461 28.738 -0.020 0.000 1.282 171 Q HN 0.770 nan 8.270 nan 0.000 0.431 172 S N 2.582 118.257 115.700 -0.040 0.000 3.581 172 S HA -0.242 4.128 4.470 -0.167 0.000 0.354 172 S C 0.789 175.350 174.600 -0.065 0.000 1.059 172 S CA 1.210 59.407 58.200 -0.006 0.000 1.060 172 S CB -1.723 61.524 63.200 0.077 0.000 0.908 172 S HN 1.421 nan 8.310 nan 0.000 0.475 173 G N -1.279 107.352 108.800 -0.282 0.000 2.179 173 G HA2 -0.287 3.573 3.960 -0.167 0.000 0.260 173 G HA3 -0.287 3.573 3.960 -0.167 0.000 0.260 173 G C -0.137 174.195 174.900 -0.948 0.000 0.977 173 G CA 0.324 45.024 45.100 -0.667 0.000 0.641 173 G HN 0.725 nan 8.290 nan 0.000 0.533 174 F N -0.813 118.994 119.950 -0.238 0.000 2.563 174 F HA 0.761 5.188 4.527 -0.167 0.000 0.316 174 F C 0.151 175.767 175.800 -0.307 0.000 1.076 174 F CA -1.530 56.373 58.000 -0.163 0.000 0.921 174 F CB 1.256 40.193 39.000 -0.105 0.000 1.209 174 F HN -0.015 nan 8.300 nan 0.000 0.462 175 Y N 0.565 120.786 120.300 -0.132 0.000 2.403 175 Y HA 0.620 5.071 4.550 -0.167 0.000 0.323 175 Y C 0.268 175.856 175.900 -0.519 0.000 1.226 175 Y CA -0.460 57.392 58.100 -0.414 0.000 1.235 175 Y CB 1.970 40.011 38.460 -0.698 0.000 1.248 175 Y HN 0.569 nan 8.280 nan 0.000 0.489 176 S N 2.208 117.899 115.700 -0.014 0.000 2.550 176 S HA 0.864 5.234 4.470 -0.167 0.000 0.270 176 S C -1.655 173.081 174.600 0.226 0.000 1.145 176 S CA -0.849 57.425 58.200 0.124 0.000 0.852 176 S CB 1.888 65.148 63.200 0.099 0.000 1.119 176 S HN 0.747 nan 8.310 nan 0.000 0.465 177 L N -1.518 119.862 121.223 0.262 0.000 2.671 177 L HA 0.976 5.216 4.340 -0.167 0.000 0.259 177 L C -1.049 175.915 176.870 0.157 0.000 1.021 177 L CA -0.716 54.243 54.840 0.198 0.000 0.871 177 L CB 1.489 43.675 42.059 0.210 0.000 1.472 177 L HN 0.907 nan 8.230 nan 0.000 0.410 178 S N -0.278 115.499 115.700 0.128 0.000 2.532 178 S HA 0.826 5.196 4.470 -0.167 0.000 0.299 178 S C -0.614 174.064 174.600 0.131 0.000 1.105 178 S CA -0.464 57.810 58.200 0.123 0.000 1.018 178 S CB 1.459 64.725 63.200 0.109 0.000 1.021 178 S HN 1.009 nan 8.310 nan 0.000 0.483 179 S N 2.416 118.224 115.700 0.179 0.000 2.454 179 S HA 0.785 5.155 4.470 -0.167 0.000 0.306 179 S C -1.078 173.729 174.600 0.347 0.000 1.100 179 S CA -0.621 57.735 58.200 0.260 0.000 1.087 179 S CB -0.008 63.383 63.200 0.318 0.000 1.019 179 S HN 0.616 nan 8.310 nan 0.000 0.480 180 L N 3.921 125.230 121.223 0.143 0.000 2.354 180 L HA 0.817 5.057 4.340 -0.167 0.000 0.264 180 L C -0.565 176.089 176.870 -0.359 0.000 1.008 180 L CA -0.782 54.006 54.840 -0.086 0.000 0.819 180 L CB 2.026 44.041 42.059 -0.073 0.000 1.339 180 L HN 0.481 nan 8.230 nan 0.000 0.420 181 V N 0.141 119.665 119.914 -0.649 0.000 2.760 181 V HA 0.651 4.671 4.120 -0.167 0.000 0.309 181 V C -0.905 174.915 176.094 -0.457 0.000 1.077 181 V CA -0.061 61.845 62.300 -0.657 0.000 0.910 181 V CB 2.555 33.714 31.823 -1.106 0.000 1.008 181 V HN 0.799 nan 8.190 nan 0.000 0.424 182 T N 6.047 120.424 114.554 -0.296 0.000 2.771 182 T HA 0.677 4.927 4.350 -0.167 0.000 0.281 182 T C -0.457 174.142 174.700 -0.168 0.000 0.982 182 T CA -0.207 61.768 62.100 -0.207 0.000 0.978 182 T CB 1.217 70.004 68.868 -0.135 0.000 0.930 182 T HN 1.087 nan 8.240 nan 0.000 0.447 183 V N 1.732 121.562 119.914 -0.139 0.000 3.102 183 V HA 0.796 4.816 4.120 -0.167 0.000 0.312 183 V C -3.086 172.996 176.094 -0.020 0.000 1.135 183 V CA -3.440 58.815 62.300 -0.076 0.000 1.022 183 V CB 1.720 33.502 31.823 -0.068 0.000 1.056 183 V HN 0.457 nan 8.190 nan 0.000 0.436 184 P HA 0.172 nan 4.420 nan 0.000 0.267 184 P C 1.005 178.344 177.300 0.065 0.000 1.205 184 P CA 0.474 63.590 63.100 0.027 0.000 0.765 184 P CB 0.891 32.607 31.700 0.026 0.000 0.828 185 S N 1.200 116.942 115.700 0.070 0.000 2.465 185 S HA -0.173 4.197 4.470 -0.167 0.000 0.241 185 S C 1.564 176.224 174.600 0.099 0.000 1.000 185 S CA 1.426 59.693 58.200 0.111 0.000 0.964 185 S CB -1.173 62.078 63.200 0.086 0.000 0.763 185 S HN 0.524 nan 8.310 nan 0.000 0.512 186 S N 0.664 116.405 115.700 0.068 0.000 2.527 186 S HA 0.003 4.373 4.470 -0.167 0.000 0.222 186 S C 1.527 176.165 174.600 0.062 0.000 0.985 186 S CA 0.706 58.935 58.200 0.049 0.000 0.921 186 S CB -0.807 62.412 63.200 0.032 0.000 0.772 186 S HN 0.573 nan 8.310 nan 0.000 0.529 187 T N -0.311 114.302 114.554 0.098 0.000 3.035 187 T HA 0.162 4.412 4.350 -0.167 0.000 0.259 187 T C -0.196 174.624 174.700 0.201 0.000 1.078 187 T CA 0.288 62.460 62.100 0.120 0.000 1.132 187 T CB -0.120 68.814 68.868 0.109 0.000 0.900 187 T HN 0.678 nan 8.240 nan 0.000 0.480 188 W N 1.752 123.054 121.300 0.003 0.000 3.129 188 W HA 0.460 5.020 4.660 -0.167 0.000 0.333 188 W C -2.803 173.721 176.519 0.008 0.000 1.141 188 W CA -2.125 55.226 57.345 0.009 0.000 1.224 188 W CB 1.756 31.219 29.460 0.005 0.000 1.393 188 W HN -0.216 nan 8.180 nan 0.000 0.499 189 P HA -0.018 nan 4.420 nan 0.000 0.257 189 P C 1.396 178.447 177.300 -0.416 0.000 1.281 189 P CA 0.964 63.333 63.100 -1.219 0.000 0.826 189 P CB 0.298 31.192 31.700 -1.343 0.000 1.237 190 S N -1.807 113.768 115.700 -0.208 0.000 2.392 190 S HA -0.177 4.193 4.470 -0.167 0.000 0.232 190 S C 1.182 175.760 174.600 -0.037 0.000 1.041 190 S CA 1.060 59.204 58.200 -0.094 0.000 1.026 190 S CB -0.594 62.581 63.200 -0.040 0.000 0.845 190 S HN 0.145 nan 8.310 nan 0.000 0.465 191 Q N 0.063 119.873 119.800 0.017 0.000 2.712 191 Q HA 0.481 4.721 4.340 -0.167 0.000 0.267 191 Q C -0.888 175.196 176.000 0.139 0.000 1.062 191 Q CA -0.420 55.427 55.803 0.073 0.000 0.888 191 Q CB 1.209 30.004 28.738 0.094 0.000 1.374 191 Q HN 0.184 nan 8.270 nan 0.000 0.498 192 T N 0.848 115.497 114.554 0.158 0.000 2.799 192 T HA 0.460 4.709 4.350 -0.167 0.000 0.286 192 T C -0.534 174.317 174.700 0.252 0.000 0.973 192 T CA -0.329 61.892 62.100 0.203 0.000 1.035 192 T CB 0.607 69.568 68.868 0.155 0.000 0.932 192 T HN 0.178 nan 8.240 nan 0.000 0.469 193 V N 5.644 125.749 119.914 0.318 0.000 2.483 193 V HA 0.566 4.585 4.120 -0.167 0.000 0.297 193 V C -0.346 175.893 176.094 0.240 0.000 1.027 193 V CA -0.713 61.744 62.300 0.262 0.000 0.855 193 V CB 1.296 33.214 31.823 0.157 0.000 0.995 193 V HN 0.782 nan 8.190 nan 0.000 0.424 194 I N 4.126 124.815 120.570 0.198 0.000 2.828 194 I HA 0.639 4.709 4.170 -0.167 0.000 0.302 194 I C -0.373 175.638 176.117 -0.176 0.000 1.101 194 I CA -0.640 60.669 61.300 0.015 0.000 1.031 194 I CB 2.432 40.373 38.000 -0.098 0.000 1.231 194 I HN 0.758 nan 8.210 nan 0.000 0.427 195 c N 1.884 120.170 118.600 -0.523 0.000 2.455 195 c HA 0.652 5.122 4.570 -0.167 0.000 0.320 195 c C -0.700 172.995 174.090 -0.659 0.000 1.226 195 c CA -0.792 54.930 56.329 -1.013 0.000 1.569 195 c CB 0.376 41.849 42.510 -1.728 0.000 2.200 195 c HN 0.818 nan 8.230 nan 0.000 0.491 196 N N 1.760 120.094 118.700 -0.609 0.000 2.511 196 N HA 0.516 5.156 4.740 -0.167 0.000 0.249 196 N C -0.963 174.354 175.510 -0.322 0.000 0.971 196 N CA -0.358 52.446 53.050 -0.411 0.000 0.938 196 N CB 1.782 40.050 38.487 -0.365 0.000 1.131 196 N HN 0.656 nan 8.380 nan 0.000 0.505 197 V N 1.800 121.553 119.914 -0.270 0.000 2.364 197 V HA 0.628 4.648 4.120 -0.167 0.000 0.272 197 V C 0.104 176.105 176.094 -0.156 0.000 1.036 197 V CA -0.667 61.498 62.300 -0.223 0.000 0.880 197 V CB 0.737 32.424 31.823 -0.226 0.000 0.991 197 V HN 0.708 nan 8.190 nan 0.000 0.460 198 A N 4.126 126.866 122.820 -0.134 0.000 2.304 198 A HA 0.599 4.818 4.320 -0.167 0.000 0.323 198 A C -0.299 177.244 177.584 -0.068 0.000 1.195 198 A CA -0.464 51.522 52.037 -0.086 0.000 0.826 198 A CB 0.453 19.407 19.000 -0.076 0.000 1.184 198 A HN 0.938 nan 8.150 nan 0.000 0.496 199 H N 4.788 123.768 119.070 -0.151 0.000 2.645 199 H HA 0.277 4.734 4.556 -0.166 0.000 0.257 199 H C -2.249 173.022 175.328 -0.094 0.000 1.269 199 H CA -1.801 54.151 56.048 -0.160 0.000 1.409 199 H CB 1.417 31.086 29.762 -0.156 0.000 1.434 199 H HN 0.380 nan 8.280 nan 0.000 0.505 200 P HA -0.182 nan 4.420 nan 0.000 0.216 200 P C 1.429 178.556 177.300 -0.288 0.000 1.150 200 P CA 1.838 64.797 63.100 -0.236 0.000 0.843 200 P CB 0.228 31.811 31.700 -0.195 0.000 0.787 201 A N 0.221 122.724 122.820 -0.529 0.000 1.865 201 A HA -0.211 4.009 4.320 -0.167 0.000 0.217 201 A C 2.207 179.695 177.584 -0.159 0.000 1.191 201 A CA 2.659 54.479 52.037 -0.362 0.000 0.623 201 A CB -1.587 17.160 19.000 -0.423 0.000 0.826 201 A HN 0.369 nan 8.150 nan 0.000 0.444 202 S N -1.585 114.067 115.700 -0.080 0.000 2.671 202 S HA 0.163 4.532 4.470 -0.167 0.000 0.220 202 S C 0.266 174.891 174.600 0.042 0.000 0.951 202 S CA 0.351 58.608 58.200 0.094 0.000 0.932 202 S CB -0.054 63.303 63.200 0.262 0.000 0.777 202 S HN 0.389 nan 8.310 nan 0.000 0.508 203 K N 0.935 121.321 120.400 -0.023 0.000 3.156 203 K HA -0.120 4.100 4.320 -0.167 0.000 0.266 203 K C -0.730 175.874 176.600 0.007 0.000 0.966 203 K CA 0.875 57.150 56.287 -0.020 0.000 0.719 203 K CB -2.935 29.557 32.500 -0.014 0.000 1.333 203 K HN 0.577 nan 8.250 nan 0.000 0.468 204 T N 0.443 115.014 114.554 0.027 0.000 2.848 204 T HA 0.401 4.651 4.350 -0.167 0.000 0.285 204 T C -0.357 174.351 174.700 0.014 0.000 0.995 204 T CA -0.744 61.377 62.100 0.035 0.000 0.970 204 T CB 2.578 71.487 68.868 0.069 0.000 0.976 204 T HN 0.271 nan 8.240 nan 0.000 0.441 205 E N 2.936 123.132 120.200 -0.006 0.000 2.227 205 E HA 0.688 4.937 4.350 -0.167 0.000 0.268 205 E C -1.517 175.058 176.600 -0.042 0.000 0.907 205 E CA -0.785 55.598 56.400 -0.028 0.000 0.786 205 E CB 1.118 30.807 29.700 -0.019 0.000 1.191 205 E HN 0.437 nan 8.360 nan 0.000 0.411 206 L N 5.237 126.413 121.223 -0.078 0.000 2.410 206 L HA 0.505 4.745 4.340 -0.167 0.000 0.270 206 L C -0.403 176.389 176.870 -0.130 0.000 0.983 206 L CA -0.770 54.014 54.840 -0.094 0.000 0.822 206 L CB 1.796 43.785 42.059 -0.117 0.000 1.285 206 L HN 0.580 nan 8.230 nan 0.000 0.409 207 I N 0.445 120.952 120.570 -0.104 0.000 2.460 207 I HA 0.726 4.796 4.170 -0.167 0.000 0.298 207 I C -0.686 175.358 176.117 -0.123 0.000 0.989 207 I CA -0.599 60.616 61.300 -0.142 0.000 1.173 207 I CB 1.744 39.697 38.000 -0.078 0.000 1.338 207 I HN 0.498 nan 8.210 nan 0.000 0.456 208 K N 5.728 126.032 120.400 -0.160 0.000 2.656 208 K HA 0.370 4.590 4.320 -0.167 0.000 0.241 208 K C -0.983 175.583 176.600 -0.057 0.000 0.967 208 K CA -0.559 55.667 56.287 -0.101 0.000 0.946 208 K CB 1.021 33.444 32.500 -0.129 0.000 1.164 208 K HN 0.798 nan 8.250 nan 0.000 0.459 209 R N 4.980 125.487 120.500 0.011 0.000 2.442 209 R HA 0.235 4.475 4.340 -0.167 0.000 0.291 209 R C -0.284 176.096 176.300 0.133 0.000 1.069 209 R CA -0.338 55.809 56.100 0.077 0.000 1.022 209 R CB 0.424 30.781 30.300 0.094 0.000 0.976 209 R HN 0.524 nan 8.270 nan 0.000 0.443 210 I N 5.274 125.965 120.570 0.202 0.000 2.294 210 I HA 0.149 4.219 4.170 -0.167 0.000 0.295 210 I C 0.138 176.538 176.117 0.471 0.000 1.098 210 I CA 0.100 61.555 61.300 0.258 0.000 1.277 210 I CB 0.375 38.457 38.000 0.138 0.000 1.434 210 I HN 0.657 nan 8.210 nan 0.000 0.498 211 E N 7.333 127.749 120.200 0.359 0.000 2.222 211 E HA 0.500 4.749 4.350 -0.167 0.000 0.272 211 E C -2.154 174.680 176.600 0.389 0.000 0.982 211 E CA -1.759 54.834 56.400 0.321 0.000 0.842 211 E CB 0.934 30.732 29.700 0.164 0.000 1.144 211 E HN 0.260 nan 8.360 nan 0.000 0.397 212 P HA 0.096 nan 4.420 nan 0.000 0.271 212 P C 0.119 177.502 177.300 0.138 0.000 1.244 212 P CA -0.019 63.166 63.100 0.141 0.000 0.793 212 P CB 0.692 32.312 31.700 -0.134 0.000 0.984 213 R N 0.000 120.576 120.500 0.127 0.000 2.786 213 R HA 0.000 4.240 4.340 -0.167 0.000 0.208 213 R CA 0.000 56.152 56.100 0.087 0.000 0.921 213 R CB 0.000 30.352 30.300 0.086 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535