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 3fer_1_B DATA FIRST_RESID 23 DATA SEQUENCE PWKKIQQNTF TRWCNEHLKC VNKRIGNLQT DLSDGLRLIA LLEVLSQKRX DATA SEQUENCE YRKYHQRPTF RQXQLENVSV ALEFLDRESI KLVSIDSKAI VDGNLKLILG DATA SEQUENCE LVWTLILHYS ISXPVWEDEG XXXXXKQTPK QRLLGWIQNK IPYLPITNFN DATA SEQUENCE QNWQDGKALG ALVDSCAPGL CPDWESWDPQ KPVDNAREAX QQADDWLGVP DATA SEQUENCE QVITPEEIIH PDVDEHSVXT YLSQFPKAKL KPGAPLKPK 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 23 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.139 177.300 -0.268 0.000 1.155 23 P CA 0.000 62.949 63.100 -0.251 0.000 0.800 23 P CB 0.000 31.515 31.700 -0.309 0.000 0.726 24 W N 1.029 122.216 121.300 -0.188 0.000 2.678 24 W HA 0.083 4.743 4.660 0.000 0.000 0.256 24 W C 0.470 176.867 176.519 -0.203 0.000 1.280 24 W CA 0.363 57.587 57.345 -0.203 0.000 1.345 24 W CB -0.584 28.771 29.460 -0.174 0.000 1.118 24 W HN 0.308 nan 8.180 nan 0.000 0.629 25 K N 1.275 121.202 120.400 -0.788 0.000 2.097 25 K HA -0.169 4.151 4.320 0.000 0.000 0.205 25 K C 2.013 178.413 176.600 -0.332 0.000 1.050 25 K CA 1.688 57.552 56.287 -0.705 0.000 0.938 25 K CB -0.170 31.803 32.500 -0.879 0.000 0.718 25 K HN -0.063 nan 8.250 nan 0.000 0.442 26 K N 1.734 121.968 120.400 -0.277 0.000 2.116 26 K HA 0.004 4.324 4.320 0.000 0.000 0.203 26 K C 1.778 178.301 176.600 -0.128 0.000 1.052 26 K CA 0.869 57.052 56.287 -0.172 0.000 0.952 26 K CB -0.052 32.358 32.500 -0.149 0.000 0.729 26 K HN 0.019 nan 8.250 nan 0.000 0.446 27 I N 0.736 121.230 120.570 -0.126 0.000 2.179 27 I HA -0.282 3.888 4.170 0.000 0.000 0.242 27 I C 2.702 178.757 176.117 -0.104 0.000 1.088 27 I CA 1.440 62.689 61.300 -0.085 0.000 1.357 27 I CB -0.324 37.635 38.000 -0.068 0.000 1.051 27 I HN 0.410 nan 8.210 nan 0.000 0.409 28 Q N 0.655 120.355 119.800 -0.167 0.000 2.084 28 Q HA -0.292 4.048 4.340 0.000 0.000 0.202 28 Q C 2.268 177.984 176.000 -0.473 0.000 0.978 28 Q CA 1.786 57.332 55.803 -0.429 0.000 0.844 28 Q CB -0.024 28.440 28.738 -0.457 0.000 0.898 28 Q HN 0.498 nan 8.270 nan 0.000 0.426 29 Q N 0.175 119.834 119.800 -0.235 0.000 2.050 29 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 29 Q C 1.557 177.576 176.000 0.031 0.000 0.980 29 Q CA 1.864 57.620 55.803 -0.077 0.000 0.840 29 Q CB -0.043 28.662 28.738 -0.055 0.000 0.898 29 Q HN 0.495 nan 8.270 nan 0.000 0.424 30 N N -0.961 117.742 118.700 0.005 0.000 2.069 30 N HA -0.149 4.591 4.740 0.000 0.000 0.191 30 N C 1.675 177.260 175.510 0.125 0.000 1.031 30 N CA 1.740 54.822 53.050 0.053 0.000 0.852 30 N CB -0.061 38.439 38.487 0.021 0.000 1.018 30 N HN 0.245 nan 8.380 nan 0.000 0.423 31 T N 0.723 115.355 114.554 0.131 0.000 2.737 31 T HA -0.066 4.284 4.350 0.000 0.000 0.265 31 T C 1.487 176.462 174.700 0.459 0.000 1.038 31 T CA 0.822 63.073 62.100 0.251 0.000 1.144 31 T CB -0.340 68.661 68.868 0.222 0.000 0.866 31 T HN 0.116 nan 8.240 nan 0.000 0.434 32 F N 2.123 122.176 119.950 0.171 0.000 2.161 32 F HA -0.099 4.428 4.527 0.000 0.000 0.300 32 F C 2.777 178.739 175.800 0.270 0.000 1.089 32 F CA 0.719 58.847 58.000 0.212 0.000 1.282 32 F CB -1.655 37.440 39.000 0.158 0.000 1.010 32 F HN 0.160 nan 8.300 nan 0.000 0.485 33 T N -0.236 114.554 114.554 0.394 0.000 2.777 33 T HA -0.140 4.210 4.350 0.000 0.000 0.266 33 T C 2.101 176.948 174.700 0.245 0.000 1.040 33 T CA 1.151 63.413 62.100 0.271 0.000 1.141 33 T CB -0.169 68.805 68.868 0.176 0.000 0.868 33 T HN 0.208 nan 8.240 nan 0.000 0.444 34 R N -0.389 120.258 120.500 0.245 0.000 2.115 34 R HA -0.063 4.277 4.340 0.000 0.000 0.230 34 R C 2.237 178.676 176.300 0.231 0.000 1.111 34 R CA 1.257 57.473 56.100 0.193 0.000 0.976 34 R CB -0.331 30.074 30.300 0.175 0.000 0.870 34 R HN 0.460 nan 8.270 nan 0.000 0.445 35 W N 1.006 122.395 121.300 0.149 0.000 2.355 35 W HA -0.217 4.443 4.660 0.000 0.000 0.309 35 W C 2.000 178.635 176.519 0.194 0.000 1.206 35 W CA 1.044 58.482 57.345 0.154 0.000 1.284 35 W CB -0.376 29.188 29.460 0.174 0.000 1.145 35 W HN -0.005 nan 8.180 nan 0.000 0.502 36 C N 0.391 119.917 119.300 0.377 0.000 2.429 36 C HA -0.196 4.264 4.460 0.000 0.000 0.277 36 C C 2.349 177.349 174.990 0.017 0.000 1.262 36 C CA 1.722 60.837 59.018 0.161 0.000 1.733 36 C CB -1.709 26.167 27.740 0.226 0.000 2.010 36 C HN 0.442 nan 8.230 nan 0.000 0.483 37 N N 0.317 119.040 118.700 0.039 0.000 2.223 37 N HA -0.164 4.576 4.740 0.000 0.000 0.185 37 N C 1.658 177.112 175.510 -0.092 0.000 1.016 37 N CA 0.756 53.798 53.050 -0.012 0.000 0.863 37 N CB -0.147 38.349 38.487 0.016 0.000 0.983 37 N HN 0.466 nan 8.380 nan 0.000 0.429 38 E N 0.304 120.403 120.200 -0.168 0.000 2.204 38 E HA -0.116 4.234 4.350 0.000 0.000 0.194 38 E C 1.353 177.687 176.600 -0.443 0.000 0.989 38 E CA 1.174 57.389 56.400 -0.308 0.000 0.824 38 E CB 0.055 29.519 29.700 -0.393 0.000 0.756 38 E HN 0.469 nan 8.360 nan 0.000 0.477 39 H N -1.043 117.825 119.070 -0.337 0.000 2.465 39 H HA 0.125 4.681 4.556 0.000 0.000 0.289 39 H C 1.890 177.084 175.328 -0.224 0.000 1.022 39 H CA 0.718 56.562 56.048 -0.341 0.000 1.340 39 H CB 0.226 29.681 29.762 -0.511 0.000 1.437 39 H HN 0.180 nan 8.280 nan 0.000 0.539 40 L N 1.456 122.640 121.223 -0.065 0.000 2.291 40 L HA -0.120 4.220 4.340 0.000 0.000 0.214 40 L C 2.505 179.337 176.870 -0.063 0.000 1.120 40 L CA 0.777 55.582 54.840 -0.059 0.000 0.799 40 L CB -0.137 41.898 42.059 -0.040 0.000 0.925 40 L HN 0.276 nan 8.230 nan 0.000 0.446 41 K N -0.408 119.945 120.400 -0.078 0.000 2.209 41 K HA -0.214 4.106 4.320 0.000 0.000 0.204 41 K C 2.237 178.795 176.600 -0.069 0.000 1.048 41 K CA 1.502 57.748 56.287 -0.070 0.000 0.940 41 K CB -0.956 31.496 32.500 -0.080 0.000 0.729 41 K HN 0.261 nan 8.250 nan 0.000 0.451 42 C N 1.709 120.960 119.300 -0.081 0.000 2.403 42 C HA -0.058 4.402 4.460 0.000 0.000 0.277 42 C C 2.008 176.964 174.990 -0.057 0.000 1.248 42 C CA 1.042 60.017 59.018 -0.072 0.000 1.762 42 C CB -0.707 26.986 27.740 -0.078 0.000 2.014 42 C HN 0.513 nan 8.230 nan 0.000 0.486 43 V N -0.942 118.939 119.914 -0.054 0.000 2.982 43 V HA 0.424 4.544 4.120 0.000 0.000 0.368 43 V C 0.564 176.636 176.094 -0.036 0.000 1.350 43 V CA 0.690 62.964 62.300 -0.044 0.000 1.251 43 V CB -1.262 30.534 31.823 -0.046 0.000 1.284 43 V HN 0.576 nan 8.190 nan 0.000 0.533 44 N N 1.057 119.735 118.700 -0.037 0.000 2.714 44 N HA -0.224 4.516 4.740 0.000 0.000 0.250 44 N C -0.071 175.424 175.510 -0.026 0.000 1.117 44 N CA 1.485 54.517 53.050 -0.030 0.000 0.719 44 N CB -0.962 37.510 38.487 -0.025 0.000 1.081 44 N HN 0.855 nan 8.380 nan 0.000 0.557 45 K N -0.197 120.185 120.400 -0.029 0.000 2.306 45 K HA 0.691 5.011 4.320 0.000 0.000 0.236 45 K C -0.159 176.429 176.600 -0.020 0.000 1.013 45 K CA -0.781 55.492 56.287 -0.022 0.000 0.857 45 K CB 2.424 34.910 32.500 -0.024 0.000 1.214 45 K HN 0.216 nan 8.250 nan 0.000 0.449 46 R N 1.135 121.629 120.500 -0.010 0.000 2.634 46 R HA 0.357 4.697 4.340 0.000 0.000 0.263 46 R C -1.726 174.580 176.300 0.010 0.000 1.060 46 R CA -0.532 55.567 56.100 -0.002 0.000 0.898 46 R CB 1.190 31.488 30.300 -0.004 0.000 1.253 46 R HN 0.585 nan 8.270 nan 0.000 0.461 47 I N 3.117 123.701 120.570 0.024 0.000 2.339 47 I HA 0.303 4.473 4.170 0.000 0.000 0.290 47 I C 1.060 177.199 176.117 0.037 0.000 0.994 47 I CA -0.333 60.988 61.300 0.036 0.000 1.191 47 I CB 2.041 40.075 38.000 0.058 0.000 1.343 47 I HN 0.963 nan 8.210 nan 0.000 0.458 48 G N 4.720 113.538 108.800 0.029 0.000 2.447 48 G HA2 -0.110 3.850 3.960 0.000 0.000 0.211 48 G HA3 -0.110 3.850 3.960 0.000 0.000 0.211 48 G C 0.414 175.334 174.900 0.032 0.000 1.184 48 G CA 0.363 45.479 45.100 0.026 0.000 0.813 48 G HN 0.553 nan 8.290 nan 0.000 0.540 49 N N -0.456 118.263 118.700 0.033 0.000 2.504 49 N HA 0.246 4.986 4.740 0.000 0.000 0.280 49 N C 0.606 176.144 175.510 0.046 0.000 1.052 49 N CA -0.676 52.395 53.050 0.036 0.000 0.887 49 N CB 1.665 40.166 38.487 0.024 0.000 1.323 49 N HN -0.087 nan 8.380 nan 0.000 0.509 50 L N 3.015 124.276 121.223 0.064 0.000 2.129 50 L HA -0.109 4.231 4.340 0.000 0.000 0.212 50 L C 1.975 178.887 176.870 0.070 0.000 1.087 50 L CA 1.896 56.786 54.840 0.083 0.000 0.757 50 L CB -0.513 41.617 42.059 0.118 0.000 0.896 50 L HN 0.831 nan 8.230 nan 0.000 0.434 51 Q N -2.112 117.719 119.800 0.052 0.000 2.297 51 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 51 Q C 1.387 177.409 176.000 0.037 0.000 0.962 51 Q CA 1.685 57.514 55.803 0.043 0.000 0.879 51 Q CB 0.215 28.970 28.738 0.028 0.000 0.947 51 Q HN 0.515 nan 8.270 nan 0.000 0.462 52 T N 0.122 114.696 114.554 0.034 0.000 3.038 52 T HA -0.000 4.350 4.350 0.000 0.000 0.244 52 T C 0.740 175.457 174.700 0.029 0.000 1.016 52 T CA 0.480 62.597 62.100 0.028 0.000 1.098 52 T CB 0.084 68.965 68.868 0.021 0.000 0.954 52 T HN 0.226 nan 8.240 nan 0.000 0.469 53 D N 1.607 122.026 120.400 0.032 0.000 2.310 53 D HA 0.055 4.695 4.640 0.000 0.000 0.212 53 D C 1.652 177.968 176.300 0.028 0.000 0.965 53 D CA 0.627 54.645 54.000 0.029 0.000 0.879 53 D CB -0.013 40.806 40.800 0.031 0.000 0.921 53 D HN 0.342 nan 8.370 nan 0.000 0.510 54 L N -0.010 121.234 121.223 0.035 0.000 2.529 54 L HA 0.075 4.415 4.340 0.000 0.000 0.223 54 L C 2.054 178.940 176.870 0.025 0.000 1.113 54 L CA 0.072 54.929 54.840 0.030 0.000 0.861 54 L CB 0.061 42.147 42.059 0.045 0.000 1.012 54 L HN -0.134 nan 8.230 nan 0.000 0.461 55 S N 0.926 116.644 115.700 0.030 0.000 2.400 55 S HA -0.180 4.290 4.470 0.000 0.000 0.232 55 S C 1.316 175.935 174.600 0.031 0.000 1.025 55 S CA 1.846 60.065 58.200 0.031 0.000 0.993 55 S CB -0.267 62.952 63.200 0.031 0.000 0.808 55 S HN 0.649 nan 8.310 nan 0.000 0.478 56 D N -0.398 120.017 120.400 0.027 0.000 2.328 56 D HA 0.259 4.899 4.640 0.000 0.000 0.226 56 D C 1.279 177.595 176.300 0.027 0.000 1.066 56 D CA 0.734 54.754 54.000 0.034 0.000 0.861 56 D CB -0.554 40.265 40.800 0.032 0.000 0.912 56 D HN 0.329 nan 8.370 nan 0.000 0.521 57 G N 0.466 109.269 108.800 0.006 0.000 2.328 57 G HA2 -0.414 3.546 3.960 0.000 0.000 0.256 57 G HA3 -0.414 3.546 3.960 0.000 0.000 0.256 57 G C 1.106 175.950 174.900 -0.094 0.000 1.014 57 G CA 0.588 45.669 45.100 -0.033 0.000 0.620 57 G HN 0.417 nan 8.290 nan 0.000 0.530 58 L N -0.330 120.856 121.223 -0.063 0.000 1.970 58 L HA -0.055 4.285 4.340 0.000 0.000 0.212 58 L C 3.103 179.912 176.870 -0.103 0.000 1.071 58 L CA 2.176 56.962 54.840 -0.090 0.000 0.751 58 L CB -0.520 41.539 42.059 -0.001 0.000 0.889 58 L HN 0.254 nan 8.230 nan 0.000 0.432 59 R N -0.399 120.068 120.500 -0.054 0.000 2.189 59 R HA -0.150 4.190 4.340 0.000 0.000 0.223 59 R C 2.104 178.366 176.300 -0.063 0.000 1.092 59 R CA 0.893 56.964 56.100 -0.047 0.000 0.989 59 R CB -0.265 30.026 30.300 -0.015 0.000 0.876 59 R HN 0.232 nan 8.270 nan 0.000 0.457 60 L N 0.561 121.743 121.223 -0.069 0.000 2.131 60 L HA -0.059 4.281 4.340 0.000 0.000 0.206 60 L C 1.831 178.623 176.870 -0.130 0.000 1.087 60 L CA 1.496 56.298 54.840 -0.064 0.000 0.767 60 L CB -0.163 41.874 42.059 -0.035 0.000 0.917 60 L HN 0.004 nan 8.230 nan 0.000 0.441 61 I N 0.493 120.936 120.570 -0.212 0.000 2.179 61 I HA -0.224 3.946 4.170 0.000 0.000 0.242 61 I C 2.705 178.655 176.117 -0.279 0.000 1.088 61 I CA 1.426 62.526 61.300 -0.333 0.000 1.357 61 I CB -1.843 35.791 38.000 -0.609 0.000 1.051 61 I HN 0.372 nan 8.210 nan 0.000 0.409 62 A N 0.856 123.554 122.820 -0.205 0.000 1.883 62 A HA -0.239 4.081 4.320 0.000 0.000 0.217 62 A C 2.328 179.821 177.584 -0.153 0.000 1.186 62 A CA 1.744 53.693 52.037 -0.147 0.000 0.624 62 A CB -1.039 17.906 19.000 -0.093 0.000 0.822 62 A HN 0.385 nan 8.150 nan 0.000 0.444 63 L N -0.117 121.024 121.223 -0.136 0.000 2.012 63 L HA -0.148 4.192 4.340 0.000 0.000 0.210 63 L C 2.297 179.042 176.870 -0.209 0.000 1.073 63 L CA 1.840 56.593 54.840 -0.146 0.000 0.748 63 L CB -0.598 41.413 42.059 -0.080 0.000 0.891 63 L HN 0.420 nan 8.230 nan 0.000 0.431 64 L N -0.748 120.354 121.223 -0.202 0.000 2.131 64 L HA -0.210 4.130 4.340 0.000 0.000 0.210 64 L C 2.510 179.183 176.870 -0.329 0.000 1.092 64 L CA 1.469 56.164 54.840 -0.241 0.000 0.759 64 L CB -0.582 41.323 42.059 -0.258 0.000 0.903 64 L HN 0.414 nan 8.230 nan 0.000 0.435 65 E N -0.578 119.431 120.200 -0.319 0.000 2.152 65 E HA -0.149 4.201 4.350 0.000 0.000 0.192 65 E C 2.252 178.737 176.600 -0.191 0.000 0.983 65 E CA 0.964 57.207 56.400 -0.263 0.000 0.818 65 E CB 0.033 29.611 29.700 -0.203 0.000 0.758 65 E HN 0.293 nan 8.360 nan 0.000 0.467 66 V N 1.599 121.393 119.914 -0.200 0.000 2.270 66 V HA -0.243 3.877 4.120 0.000 0.000 0.245 66 V C 2.355 178.301 176.094 -0.246 0.000 1.043 66 V CA 1.421 63.614 62.300 -0.178 0.000 1.014 66 V CB -0.497 31.230 31.823 -0.159 0.000 0.645 66 V HN 0.226 nan 8.190 nan 0.000 0.447 67 L N 1.008 121.983 121.223 -0.413 0.000 2.013 67 L HA -0.202 4.138 4.340 0.000 0.000 0.212 67 L C 2.606 179.129 176.870 -0.578 0.000 1.073 67 L CA 2.238 56.666 54.840 -0.685 0.000 0.753 67 L CB -0.731 40.632 42.059 -1.160 0.000 0.890 67 L HN 0.568 nan 8.230 nan 0.000 0.432 68 S N -2.363 113.121 115.700 -0.360 0.000 2.501 68 S HA -0.083 4.387 4.470 0.000 0.000 0.220 68 S C 1.101 175.731 174.600 0.049 0.000 0.997 68 S CA -0.087 58.127 58.200 0.024 0.000 0.919 68 S CB 0.153 63.571 63.200 0.363 0.000 0.778 68 S HN 0.430 nan 8.310 nan 0.000 0.523 69 Q N 0.141 119.919 119.800 -0.038 0.000 2.480 69 Q HA -0.140 4.200 4.340 0.000 0.000 0.265 69 Q C -0.840 175.175 176.000 0.025 0.000 1.072 69 Q CA 1.249 57.043 55.803 -0.015 0.000 1.018 69 Q CB -1.784 26.955 28.738 0.001 0.000 1.433 69 Q HN 0.748 nan 8.270 nan 0.000 0.513 70 K N 0.437 120.866 120.400 0.049 0.000 2.318 70 K HA 0.546 4.866 4.320 0.000 0.000 0.249 70 K C 0.464 177.068 176.600 0.006 0.000 0.942 70 K CA -0.837 55.510 56.287 0.099 0.000 0.808 70 K CB 1.914 34.583 32.500 0.281 0.000 1.189 70 K HN 0.192 nan 8.250 nan 0.000 0.428 74 R N 1.510 121.586 120.500 -0.707 0.000 2.947 74 R HA 0.696 5.036 4.340 0.000 0.000 0.253 74 R C -1.366 174.748 176.300 -0.311 0.000 1.208 74 R CA -1.150 54.657 56.100 -0.490 0.000 1.012 74 R CB 1.190 31.106 30.300 -0.641 0.000 1.267 74 R HN 0.015 nan 8.270 nan 0.000 0.473 75 K N 0.378 120.630 120.400 -0.246 0.000 2.185 75 K HA 0.257 4.577 4.320 0.000 0.000 0.271 75 K C -0.940 175.522 176.600 -0.231 0.000 1.013 75 K CA -0.465 55.668 56.287 -0.257 0.000 0.943 75 K CB 0.565 32.926 32.500 -0.232 0.000 0.998 75 K HN 0.560 nan 8.250 nan 0.000 0.468 76 Y N -2.267 117.881 120.300 -0.254 0.000 2.633 76 Y HA 0.378 4.928 4.550 0.000 0.000 0.339 76 Y C -0.277 175.460 175.900 -0.271 0.000 1.045 76 Y CA -1.525 56.383 58.100 -0.320 0.000 1.098 76 Y CB 0.620 38.960 38.460 -0.201 0.000 1.296 76 Y HN 0.406 nan 8.280 nan 0.000 0.494 77 H N 2.611 121.786 119.070 0.175 0.000 2.878 77 H HA 0.080 4.636 4.556 0.000 0.000 0.290 77 H C 0.305 175.707 175.328 0.123 0.000 1.065 77 H CA 0.023 56.126 56.048 0.092 0.000 1.477 77 H CB 1.234 31.051 29.762 0.091 0.000 1.484 77 H HN 0.733 nan 8.280 nan 0.000 0.504 78 Q N 2.696 122.574 119.800 0.131 0.000 2.291 78 Q HA -0.085 4.255 4.340 0.000 0.000 0.205 78 Q C 0.411 176.467 176.000 0.094 0.000 0.970 78 Q CA 0.998 56.857 55.803 0.093 0.000 0.876 78 Q CB 0.224 28.964 28.738 0.004 0.000 0.935 78 Q HN 0.656 nan 8.270 nan 0.000 0.455 79 R N 0.677 121.230 120.500 0.087 0.000 2.734 79 R HA 0.387 4.727 4.340 0.000 0.000 0.268 79 R C -2.663 173.649 176.300 0.020 0.000 1.785 79 R CA -1.200 54.923 56.100 0.038 0.000 1.461 79 R CB 0.524 30.824 30.300 0.000 0.000 1.308 79 R HN -0.162 nan 8.270 nan 0.000 0.586 80 P HA 0.139 nan 4.420 nan 0.000 0.288 80 P C 0.136 177.420 177.300 -0.027 0.000 1.363 80 P CA -0.317 62.796 63.100 0.021 0.000 0.837 80 P CB 1.907 33.668 31.700 0.100 0.000 0.981 81 T N -0.462 114.021 114.554 -0.118 0.000 3.042 81 T HA 0.141 4.491 4.350 0.000 0.000 0.245 81 T C 0.716 175.351 174.700 -0.109 0.000 1.029 81 T CA 0.139 62.136 62.100 -0.172 0.000 1.120 81 T CB -0.403 68.268 68.868 -0.328 0.000 0.917 81 T HN 0.025 nan 8.240 nan 0.000 0.467 82 F N 2.599 122.527 119.950 -0.037 0.000 2.484 82 F HA 0.485 5.012 4.527 0.000 0.000 0.360 82 F C 1.824 177.611 175.800 -0.021 0.000 1.101 82 F CA -1.740 56.240 58.000 -0.034 0.000 1.251 82 F CB 0.701 39.669 39.000 -0.055 0.000 1.132 82 F HN -0.034 nan 8.300 nan 0.000 0.570 83 R N 1.106 121.729 120.500 0.205 0.000 2.139 83 R HA -0.206 4.134 4.340 0.000 0.000 0.243 83 R C 1.109 177.467 176.300 0.096 0.000 1.145 83 R CA 1.124 57.293 56.100 0.114 0.000 0.976 83 R CB -0.074 30.276 30.300 0.084 0.000 0.866 83 R HN 0.736 nan 8.270 nan 0.000 0.449 87 L N 1.729 123.009 121.223 0.094 0.000 2.083 87 L HA -0.135 4.205 4.340 0.000 0.000 0.209 87 L C 1.919 178.846 176.870 0.095 0.000 1.083 87 L CA 1.638 56.526 54.840 0.081 0.000 0.752 87 L CB -0.254 41.846 42.059 0.068 0.000 0.899 87 L HN 0.260 nan 8.230 nan 0.000 0.433 88 E N -0.200 120.080 120.200 0.133 0.000 2.106 88 E HA -0.169 4.181 4.350 0.000 0.000 0.192 88 E C 1.874 178.540 176.600 0.110 0.000 0.984 88 E CA 0.809 57.295 56.400 0.143 0.000 0.806 88 E CB -0.079 29.759 29.700 0.230 0.000 0.750 88 E HN 0.434 nan 8.360 nan 0.000 0.458 89 N N 0.587 119.365 118.700 0.130 0.000 2.106 89 N HA -0.113 4.627 4.740 0.000 0.000 0.188 89 N C 1.941 177.457 175.510 0.009 0.000 1.029 89 N CA 0.842 53.926 53.050 0.058 0.000 0.848 89 N CB -0.302 38.230 38.487 0.076 0.000 1.007 89 N HN -0.012 nan 8.380 nan 0.000 0.423 90 V N 0.758 120.691 119.914 0.033 0.000 2.490 90 V HA -0.153 3.967 4.120 0.000 0.000 0.250 90 V C 2.262 178.386 176.094 0.050 0.000 1.061 90 V CA 1.302 63.618 62.300 0.027 0.000 1.064 90 V CB -0.555 31.291 31.823 0.039 0.000 0.670 90 V HN 0.258 nan 8.190 nan 0.000 0.461 91 S N -0.062 115.679 115.700 0.069 0.000 2.368 91 S HA -0.189 4.281 4.470 0.000 0.000 0.225 91 S C 2.081 176.766 174.600 0.143 0.000 1.030 91 S CA 1.661 59.917 58.200 0.094 0.000 0.999 91 S CB -0.267 62.992 63.200 0.099 0.000 0.844 91 S HN 0.563 nan 8.310 nan 0.000 0.459 92 V N 1.289 121.287 119.914 0.140 0.000 2.626 92 V HA -0.018 4.102 4.120 0.000 0.000 0.252 92 V C 2.064 178.316 176.094 0.262 0.000 1.067 92 V CA 1.691 64.144 62.300 0.254 0.000 1.081 92 V CB -0.923 30.929 31.823 0.049 0.000 0.686 92 V HN 0.414 nan 8.190 nan 0.000 0.468 93 A N 0.484 123.371 122.820 0.112 0.000 1.873 93 A HA 0.017 4.337 4.320 0.000 0.000 0.215 93 A C 2.179 179.870 177.584 0.177 0.000 1.186 93 A CA 1.939 54.037 52.037 0.102 0.000 0.616 93 A CB -0.605 18.404 19.000 0.015 0.000 0.823 93 A HN 0.594 nan 8.150 nan 0.000 0.442 94 L N -0.812 120.484 121.223 0.122 0.000 2.141 94 L HA -0.149 4.191 4.340 0.000 0.000 0.209 94 L C 2.597 179.507 176.870 0.066 0.000 1.094 94 L CA 1.606 56.497 54.840 0.085 0.000 0.763 94 L CB -0.478 41.615 42.059 0.056 0.000 0.908 94 L HN 0.470 nan 8.230 nan 0.000 0.437 95 E N 0.612 120.869 120.200 0.095 0.000 2.106 95 E HA -0.250 4.100 4.350 0.000 0.000 0.192 95 E C 1.970 178.529 176.600 -0.068 0.000 0.984 95 E CA 1.216 57.598 56.400 -0.031 0.000 0.806 95 E CB -0.288 29.371 29.700 -0.068 0.000 0.750 95 E HN 0.341 nan 8.360 nan 0.000 0.458 96 F N 0.708 120.649 119.950 -0.015 0.000 2.075 96 F HA -0.136 4.391 4.527 0.000 0.000 0.297 96 F C 1.820 177.597 175.800 -0.038 0.000 1.113 96 F CA 1.664 59.666 58.000 0.004 0.000 1.218 96 F CB -0.405 38.648 39.000 0.088 0.000 0.984 96 F HN 0.052 nan 8.300 nan 0.000 0.472 97 L N 0.087 121.301 121.223 -0.015 0.000 2.012 97 L HA -0.245 4.095 4.340 0.000 0.000 0.210 97 L C 2.349 179.087 176.870 -0.220 0.000 1.073 97 L CA 1.776 56.528 54.840 -0.147 0.000 0.748 97 L CB -0.978 41.074 42.059 -0.012 0.000 0.891 97 L HN 0.191 nan 8.230 nan 0.000 0.431 98 D N 0.433 120.743 120.400 -0.151 0.000 2.149 98 D HA -0.199 4.441 4.640 0.000 0.000 0.198 98 D C 2.260 178.441 176.300 -0.199 0.000 0.990 98 D CA 1.436 55.346 54.000 -0.151 0.000 0.839 98 D CB 0.073 40.805 40.800 -0.113 0.000 0.948 98 D HN 0.187 nan 8.370 nan 0.000 0.460 99 R N -0.262 120.081 120.500 -0.261 0.000 2.193 99 R HA 0.019 4.359 4.340 0.000 0.000 0.213 99 R C 1.703 177.822 176.300 -0.302 0.000 1.055 99 R CA 0.615 56.552 56.100 -0.272 0.000 0.995 99 R CB 0.146 30.268 30.300 -0.297 0.000 0.893 99 R HN 0.178 nan 8.270 nan 0.000 0.459 100 E N -0.058 119.900 120.200 -0.404 0.000 2.385 100 E HA 0.053 4.403 4.350 0.000 0.000 0.194 100 E C 0.182 176.625 176.600 -0.261 0.000 1.013 100 E CA 0.253 56.430 56.400 -0.372 0.000 0.866 100 E CB 0.449 29.846 29.700 -0.506 0.000 0.832 100 E HN 0.031 nan 8.360 nan 0.000 0.500 101 S N 0.302 115.860 115.700 -0.238 0.000 3.808 101 S HA -0.117 4.353 4.470 0.000 0.000 0.312 101 S C 0.177 174.647 174.600 -0.216 0.000 1.134 101 S CA 0.163 58.254 58.200 -0.183 0.000 0.884 101 S CB -1.424 61.694 63.200 -0.137 0.000 0.918 101 S HN 0.206 nan 8.310 nan 0.000 0.523 102 I N 1.643 122.042 120.570 -0.286 0.000 2.276 102 I HA 0.224 4.394 4.170 0.000 0.000 0.290 102 I C 0.839 176.831 176.117 -0.209 0.000 1.109 102 I CA -0.084 61.002 61.300 -0.358 0.000 1.229 102 I CB 0.233 37.949 38.000 -0.472 0.000 1.452 102 I HN 0.164 nan 8.210 nan 0.000 0.497 103 K N 6.155 126.462 120.400 -0.154 0.000 2.436 103 K HA 0.258 4.578 4.320 0.000 0.000 0.282 103 K C -0.367 176.184 176.600 -0.081 0.000 1.044 103 K CA 0.078 56.306 56.287 -0.098 0.000 1.028 103 K CB 0.597 33.053 32.500 -0.073 0.000 0.919 103 K HN 0.483 nan 8.250 nan 0.000 0.474 104 L N 3.112 124.303 121.223 -0.054 0.000 2.352 104 L HA 0.469 4.809 4.340 0.000 0.000 0.269 104 L C -0.056 176.815 176.870 0.002 0.000 1.034 104 L CA -1.346 53.479 54.840 -0.025 0.000 0.806 104 L CB 1.381 43.433 42.059 -0.012 0.000 1.244 104 L HN 0.303 nan 8.230 nan 0.000 0.447 105 V N -1.599 118.332 119.914 0.029 0.000 2.328 105 V HA 0.401 4.521 4.120 0.000 0.000 0.278 105 V C 0.388 176.511 176.094 0.048 0.000 1.021 105 V CA -0.426 61.900 62.300 0.043 0.000 0.838 105 V CB 0.808 32.672 31.823 0.069 0.000 0.999 105 V HN 0.919 nan 8.190 nan 0.000 0.447 106 S N 3.659 119.381 115.700 0.037 0.000 3.682 106 S HA -0.158 4.312 4.470 0.000 0.000 0.354 106 S C -0.059 174.564 174.600 0.039 0.000 1.034 106 S CA 1.103 59.325 58.200 0.037 0.000 1.084 106 S CB -1.716 61.511 63.200 0.044 0.000 0.903 106 S HN 0.832 nan 8.310 nan 0.000 0.470 107 I N 1.788 122.379 120.570 0.034 0.000 2.441 107 I HA 0.588 4.758 4.170 0.000 0.000 0.295 107 I C -0.155 175.980 176.117 0.030 0.000 0.994 107 I CA -0.718 60.604 61.300 0.036 0.000 1.144 107 I CB 1.822 39.845 38.000 0.038 0.000 1.314 107 I HN 0.255 nan 8.210 nan 0.000 0.445 108 D N 1.834 122.254 120.400 0.033 0.000 2.583 108 D HA 0.237 4.877 4.640 0.000 0.000 0.248 108 D C 0.494 176.816 176.300 0.036 0.000 1.209 108 D CA -0.685 53.334 54.000 0.031 0.000 0.848 108 D CB 1.114 41.931 40.800 0.028 0.000 1.431 108 D HN 0.399 nan 8.370 nan 0.000 0.436 109 S N 0.551 116.274 115.700 0.038 0.000 2.374 109 S HA -0.363 4.107 4.470 0.000 0.000 0.227 109 S C 1.686 176.310 174.600 0.041 0.000 1.037 109 S CA 1.517 59.742 58.200 0.043 0.000 1.024 109 S CB -0.563 62.666 63.200 0.047 0.000 0.861 109 S HN 0.653 nan 8.310 nan 0.000 0.456 110 K N 2.028 122.450 120.400 0.037 0.000 2.089 110 K HA -0.176 4.144 4.320 0.000 0.000 0.210 110 K C 2.270 178.891 176.600 0.035 0.000 1.048 110 K CA 1.426 57.734 56.287 0.035 0.000 0.926 110 K CB -0.704 31.814 32.500 0.030 0.000 0.714 110 K HN 0.453 nan 8.250 nan 0.000 0.448 111 A N 0.713 123.555 122.820 0.037 0.000 1.877 111 A HA -0.140 4.180 4.320 0.000 0.000 0.216 111 A C 2.012 179.622 177.584 0.043 0.000 1.186 111 A CA 1.645 53.706 52.037 0.040 0.000 0.620 111 A CB -0.440 18.586 19.000 0.043 0.000 0.822 111 A HN 0.313 nan 8.150 nan 0.000 0.443 112 I N -0.555 120.042 120.570 0.045 0.000 2.277 112 I HA -0.126 4.044 4.170 0.000 0.000 0.243 112 I C 2.282 178.424 176.117 0.042 0.000 1.094 112 I CA 0.901 62.228 61.300 0.046 0.000 1.393 112 I CB -0.339 37.688 38.000 0.045 0.000 1.078 112 I HN 0.107 nan 8.210 nan 0.000 0.417 113 V N 0.379 120.318 119.914 0.041 0.000 2.720 113 V HA -0.219 3.901 4.120 0.000 0.000 0.256 113 V C 1.365 177.481 176.094 0.037 0.000 1.082 113 V CA 1.615 63.939 62.300 0.040 0.000 1.101 113 V CB -0.697 31.152 31.823 0.044 0.000 0.693 113 V HN 0.387 nan 8.190 nan 0.000 0.479 114 D N -0.162 120.259 120.400 0.035 0.000 2.349 114 D HA 0.231 4.871 4.640 0.000 0.000 0.214 114 D C 1.613 177.930 176.300 0.029 0.000 1.063 114 D CA 0.973 54.992 54.000 0.030 0.000 0.847 114 D CB 0.608 41.425 40.800 0.028 0.000 0.933 114 D HN 0.479 nan 8.370 nan 0.000 0.513 115 G N 2.225 111.044 108.800 0.033 0.000 2.248 115 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 115 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 115 G C 0.076 174.995 174.900 0.032 0.000 1.085 115 G CA -0.269 44.850 45.100 0.032 0.000 0.845 115 G HN 0.245 nan 8.290 nan 0.000 0.494 116 N N 0.518 119.240 118.700 0.036 0.000 2.605 116 N HA 0.232 4.972 4.740 0.000 0.000 0.258 116 N C 1.640 177.177 175.510 0.045 0.000 1.156 116 N CA -0.323 52.749 53.050 0.036 0.000 1.008 116 N CB 0.463 38.973 38.487 0.038 0.000 1.354 116 N HN 0.295 nan 8.380 nan 0.000 0.509 117 L N 4.499 125.744 121.223 0.038 0.000 1.997 117 L HA -0.188 4.152 4.340 0.000 0.000 0.216 117 L C 2.274 179.180 176.870 0.059 0.000 1.074 117 L CA 1.928 56.795 54.840 0.046 0.000 0.763 117 L CB -0.577 41.494 42.059 0.021 0.000 0.890 117 L HN 0.555 nan 8.230 nan 0.000 0.434 118 K N -0.949 119.477 120.400 0.044 0.000 2.113 118 K HA -0.208 4.112 4.320 0.000 0.000 0.208 118 K C 2.031 178.686 176.600 0.092 0.000 1.047 118 K CA 1.907 58.229 56.287 0.057 0.000 0.928 118 K CB -0.200 32.325 32.500 0.041 0.000 0.716 118 K HN 0.456 nan 8.250 nan 0.000 0.446 119 L N 0.537 121.810 121.223 0.084 0.000 2.307 119 L HA -0.020 4.320 4.340 0.000 0.000 0.211 119 L C 2.304 179.242 176.870 0.113 0.000 1.099 119 L CA 0.211 55.108 54.840 0.095 0.000 0.816 119 L CB -0.229 41.873 42.059 0.072 0.000 0.952 119 L HN 0.298 nan 8.230 nan 0.000 0.455 120 I N -2.024 118.612 120.570 0.112 0.000 2.500 120 I HA -0.175 3.995 4.170 0.000 0.000 0.252 120 I C 2.077 178.305 176.117 0.184 0.000 1.142 120 I CA 1.414 62.788 61.300 0.125 0.000 1.451 120 I CB -0.265 37.798 38.000 0.105 0.000 1.093 120 I HN 0.039 nan 8.210 nan 0.000 0.430 121 L N 1.245 122.602 121.223 0.224 0.000 2.141 121 L HA -0.014 4.326 4.340 0.000 0.000 0.209 121 L C 2.654 179.788 176.870 0.439 0.000 1.094 121 L CA 1.284 56.353 54.840 0.381 0.000 0.763 121 L CB -1.155 41.077 42.059 0.287 0.000 0.908 121 L HN 0.512 nan 8.230 nan 0.000 0.437 122 G N 0.001 108.981 108.800 0.301 0.000 2.403 122 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 122 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 122 G C 1.552 176.590 174.900 0.231 0.000 1.154 122 G CA 0.394 45.677 45.100 0.304 0.000 0.784 122 G HN 0.196 nan 8.290 nan 0.000 0.538 123 L N 0.971 122.290 121.223 0.159 0.000 2.017 123 L HA -0.003 4.337 4.340 0.000 0.000 0.208 123 L C 2.908 179.807 176.870 0.048 0.000 1.073 123 L CA 1.508 56.402 54.840 0.090 0.000 0.745 123 L CB -0.610 41.500 42.059 0.085 0.000 0.894 123 L HN 0.073 nan 8.230 nan 0.000 0.432 124 V N -0.803 119.149 119.914 0.064 0.000 2.343 124 V HA -0.336 3.784 4.120 0.000 0.000 0.247 124 V C 2.221 178.107 176.094 -0.348 0.000 1.051 124 V CA 2.200 64.451 62.300 -0.081 0.000 1.036 124 V CB -1.107 30.696 31.823 -0.032 0.000 0.654 124 V HN 0.741 nan 8.190 nan 0.000 0.451 125 W N 1.041 122.067 121.300 -0.456 0.000 2.335 125 W HA -0.253 4.407 4.660 0.000 0.000 0.311 125 W C 2.339 178.641 176.519 -0.361 0.000 1.213 125 W CA 1.982 59.011 57.345 -0.526 0.000 1.274 125 W CB -0.310 29.104 29.460 -0.077 0.000 1.148 125 W HN 0.275 nan 8.180 nan 0.000 0.498 126 T N 2.184 116.582 114.554 -0.260 0.000 2.759 126 T HA -0.227 4.123 4.350 0.000 0.000 0.269 126 T C 1.883 176.383 174.700 -0.335 0.000 1.042 126 T CA 1.899 63.801 62.100 -0.330 0.000 1.140 126 T CB -0.589 68.199 68.868 -0.133 0.000 0.864 126 T HN 0.165 nan 8.240 nan 0.000 0.455 127 L N 0.029 121.119 121.223 -0.222 0.000 2.056 127 L HA 0.006 4.346 4.340 0.000 0.000 0.207 127 L C 2.483 179.265 176.870 -0.147 0.000 1.078 127 L CA 1.133 55.961 54.840 -0.021 0.000 0.749 127 L CB -0.557 41.584 42.059 0.138 0.000 0.901 127 L HN 0.257 nan 8.230 nan 0.000 0.433 128 I N -0.462 119.712 120.570 -0.659 0.000 2.163 128 I HA -0.325 3.845 4.170 0.000 0.000 0.243 128 I C 2.501 178.191 176.117 -0.713 0.000 1.085 128 I CA 1.129 61.822 61.300 -1.011 0.000 1.347 128 I CB -0.209 36.953 38.000 -1.398 0.000 1.044 128 I HN 0.211 nan 8.210 nan 0.000 0.408 129 L N 0.337 120.970 121.223 -0.983 0.000 2.083 129 L HA -0.262 4.078 4.340 0.000 0.000 0.209 129 L C 2.536 179.118 176.870 -0.481 0.000 1.083 129 L CA 2.030 56.340 54.840 -0.884 0.000 0.752 129 L CB -0.906 40.459 42.059 -1.157 0.000 0.899 129 L HN 0.294 nan 8.230 nan 0.000 0.433 130 H N -2.386 116.391 119.070 -0.489 0.000 2.284 130 H HA -0.153 4.403 4.556 0.000 0.000 0.304 130 H C 1.931 176.996 175.328 -0.438 0.000 1.069 130 H CA 2.107 57.868 56.048 -0.478 0.000 1.327 130 H CB -0.199 29.210 29.762 -0.589 0.000 1.387 130 H HN 0.313 nan 8.280 nan 0.000 0.498 131 Y N -0.401 119.862 120.300 -0.061 0.000 2.395 131 Y HA 0.018 4.568 4.550 0.000 0.000 0.293 131 Y C 2.603 178.490 175.900 -0.022 0.000 1.123 131 Y CA 1.176 59.257 58.100 -0.032 0.000 1.227 131 Y CB 0.138 38.663 38.460 0.109 0.000 1.012 131 Y HN 0.205 nan 8.280 nan 0.000 0.552 132 S N -1.088 114.682 115.700 0.116 0.000 2.503 132 S HA 0.205 4.675 4.470 0.000 0.000 0.215 132 S C 1.523 176.175 174.600 0.088 0.000 1.003 132 S CA 0.435 58.731 58.200 0.160 0.000 0.910 132 S CB 0.332 63.667 63.200 0.226 0.000 0.790 132 S HN 0.330 nan 8.310 nan 0.000 0.514 133 I N -0.395 120.096 120.570 -0.131 0.000 3.739 133 I HA 0.125 4.295 4.170 0.000 0.000 0.272 133 I C 0.622 176.434 176.117 -0.509 0.000 1.167 133 I CA 0.163 61.312 61.300 -0.252 0.000 1.386 133 I CB -0.112 37.776 38.000 -0.186 0.000 1.490 133 I HN 0.028 nan 8.210 nan 0.000 0.452 137 V N 1.535 121.422 119.914 -0.044 0.000 2.481 137 V HA 0.809 4.929 4.120 0.000 0.000 0.286 137 V C -1.451 174.799 176.094 0.260 0.000 1.042 137 V CA -0.018 62.291 62.300 0.014 0.000 0.928 137 V CB 0.590 32.441 31.823 0.047 0.000 0.986 137 V HN 0.470 nan 8.190 nan 0.000 0.462 138 W N 3.443 124.736 121.300 -0.012 0.000 2.915 138 W HA 0.587 5.247 4.660 0.000 0.000 0.337 138 W C -0.114 176.470 176.519 0.108 0.000 1.102 138 W CA -1.136 56.208 57.345 -0.001 0.000 1.224 138 W CB 1.492 30.910 29.460 -0.069 0.000 1.416 138 W HN 0.588 nan 8.180 nan 0.000 0.503 139 E N 2.352 122.769 120.200 0.361 0.000 2.266 139 E HA 0.336 4.686 4.350 0.000 0.000 0.277 139 E C -0.802 176.038 176.600 0.400 0.000 1.018 139 E CA -0.163 56.421 56.400 0.306 0.000 0.840 139 E CB 1.037 30.870 29.700 0.222 0.000 1.082 139 E HN 0.261 nan 8.360 nan 0.000 0.395 140 D N 1.542 122.093 120.400 0.252 0.000 10.667 140 D HA -0.124 4.516 4.640 0.000 0.000 0.323 140 D C -0.785 175.639 176.300 0.207 0.000 3.148 140 D CA 0.414 54.511 54.000 0.163 0.000 2.769 140 D CB 0.122 40.946 40.800 0.039 0.000 1.233 140 D HN 0.493 nan 8.370 nan 0.000 0.949 141 E N 0.037 120.302 120.200 0.108 0.000 2.383 141 E HA 0.501 4.851 4.350 0.000 0.000 0.264 141 E C 0.784 177.476 176.600 0.153 0.000 1.050 141 E CA 0.236 56.709 56.400 0.121 0.000 0.896 141 E CB 1.034 30.768 29.700 0.057 0.000 0.982 141 E HN 0.573 nan 8.360 nan 0.000 0.424 149 Q N 1.179 120.986 119.800 0.013 0.000 2.178 149 Q HA 0.176 4.516 4.340 0.000 0.000 0.197 149 Q C 0.404 176.397 176.000 -0.012 0.000 0.998 149 Q CA 1.008 56.807 55.803 -0.007 0.000 0.845 149 Q CB -0.519 28.220 28.738 0.003 0.000 0.943 149 Q HN 0.476 nan 8.270 nan 0.000 0.514 150 T N 3.854 118.416 114.554 0.013 0.000 2.937 150 T HA 0.004 4.354 4.350 0.000 0.000 0.316 150 T C -1.700 173.010 174.700 0.017 0.000 1.079 150 T CA -0.730 61.382 62.100 0.019 0.000 1.131 150 T CB 0.596 69.496 68.868 0.055 0.000 1.000 150 T HN 0.045 nan 8.240 nan 0.000 0.549 151 P HA -0.103 nan 4.420 nan 0.000 0.215 151 P C 1.550 178.893 177.300 0.073 0.000 1.157 151 P CA 0.984 64.059 63.100 -0.041 0.000 0.868 151 P CB 0.154 31.785 31.700 -0.115 0.000 0.788 152 K N -0.063 120.418 120.400 0.136 0.000 2.074 152 K HA -0.235 4.085 4.320 0.000 0.000 0.209 152 K C 2.120 178.904 176.600 0.308 0.000 1.048 152 K CA 1.586 58.039 56.287 0.277 0.000 0.926 152 K CB -0.247 32.431 32.500 0.296 0.000 0.713 152 K HN 0.162 nan 8.250 nan 0.000 0.444 153 Q N -0.311 119.607 119.800 0.196 0.000 2.119 153 Q HA -0.162 4.178 4.340 0.000 0.000 0.201 153 Q C 2.215 178.338 176.000 0.205 0.000 0.972 153 Q CA 1.307 57.215 55.803 0.175 0.000 0.847 153 Q CB -0.083 28.720 28.738 0.109 0.000 0.903 153 Q HN 0.278 nan 8.270 nan 0.000 0.433 154 R N 0.485 121.095 120.500 0.182 0.000 2.092 154 R HA -0.158 4.182 4.340 0.000 0.000 0.231 154 R C 2.150 178.740 176.300 0.483 0.000 1.119 154 R CA 0.846 57.085 56.100 0.232 0.000 0.970 154 R CB -0.144 30.177 30.300 0.035 0.000 0.864 154 R HN 0.181 nan 8.270 nan 0.000 0.440 155 L N 0.569 122.100 121.223 0.514 0.000 2.005 155 L HA -0.105 4.235 4.340 0.000 0.000 0.207 155 L C 1.938 179.160 176.870 0.586 0.000 1.072 155 L CA 1.530 56.746 54.840 0.627 0.000 0.744 155 L CB -0.764 41.605 42.059 0.518 0.000 0.895 155 L HN 0.218 nan 8.230 nan 0.000 0.433 156 L N 0.070 121.610 121.223 0.530 0.000 2.043 156 L HA -0.139 4.201 4.340 0.000 0.000 0.212 156 L C 2.432 179.441 176.870 0.232 0.000 1.075 156 L CA 2.135 57.151 54.840 0.294 0.000 0.752 156 L CB -1.596 40.560 42.059 0.162 0.000 0.891 156 L HN 0.415 nan 8.230 nan 0.000 0.432 157 G N -2.291 106.665 108.800 0.260 0.000 2.402 157 G HA2 -0.347 3.613 3.960 0.000 0.000 0.216 157 G HA3 -0.347 3.613 3.960 0.000 0.000 0.216 157 G C 1.446 176.481 174.900 0.225 0.000 1.162 157 G CA 0.627 45.848 45.100 0.201 0.000 0.777 157 G HN 0.544 nan 8.290 nan 0.000 0.539 158 W N 1.231 122.637 121.300 0.176 0.000 2.379 158 W HA 0.022 4.682 4.660 0.000 0.000 0.307 158 W C 2.386 178.934 176.519 0.049 0.000 1.200 158 W CA 1.306 58.724 57.345 0.122 0.000 1.297 158 W CB -0.119 29.409 29.460 0.114 0.000 1.140 158 W HN 0.159 nan 8.180 nan 0.000 0.507 159 I N 0.178 120.923 120.570 0.293 0.000 2.142 159 I HA -0.350 3.820 4.170 0.000 0.000 0.240 159 I C 2.695 178.769 176.117 -0.072 0.000 1.078 159 I CA 1.266 62.636 61.300 0.118 0.000 1.343 159 I CB -0.964 37.232 38.000 0.327 0.000 1.046 159 I HN 0.024 nan 8.210 nan 0.000 0.405 160 Q N 0.690 120.475 119.800 -0.026 0.000 2.173 160 Q HA -0.282 4.059 4.340 0.000 0.000 0.208 160 Q C 1.919 177.819 176.000 -0.167 0.000 0.989 160 Q CA 2.071 57.818 55.803 -0.093 0.000 0.872 160 Q CB -0.632 28.072 28.738 -0.058 0.000 0.909 160 Q HN 0.505 nan 8.270 nan 0.000 0.420 161 N N 0.135 118.719 118.700 -0.193 0.000 2.188 161 N HA -0.125 4.615 4.740 0.000 0.000 0.184 161 N C 1.519 176.834 175.510 -0.325 0.000 1.018 161 N CA 0.984 53.886 53.050 -0.246 0.000 0.858 161 N CB 0.157 38.496 38.487 -0.246 0.000 0.989 161 N HN -0.029 nan 8.380 nan 0.000 0.426 162 K N 0.218 120.352 120.400 -0.445 0.000 2.097 162 K HA -0.009 4.311 4.320 0.000 0.000 0.205 162 K C 0.523 176.963 176.600 -0.265 0.000 1.050 162 K CA 0.827 56.856 56.287 -0.431 0.000 0.938 162 K CB -0.084 32.061 32.500 -0.592 0.000 0.718 162 K HN 0.527 nan 8.250 nan 0.000 0.442 163 I N -1.475 118.949 120.570 -0.243 0.000 2.862 163 I HA 0.236 4.406 4.170 0.000 0.000 0.285 163 I C -2.098 173.882 176.117 -0.229 0.000 1.339 163 I CA -1.702 59.479 61.300 -0.198 0.000 1.002 163 I CB 1.624 39.484 38.000 -0.234 0.000 1.618 163 I HN -0.248 nan 8.210 nan 0.000 0.593 164 P HA -0.173 nan 4.420 nan 0.000 0.226 164 P C 0.533 177.524 177.300 -0.515 0.000 1.146 164 P CA 1.305 64.127 63.100 -0.463 0.000 0.773 164 P CB -0.088 31.265 31.700 -0.577 0.000 0.772 165 Y N -1.021 119.265 120.300 -0.024 0.000 2.461 165 Y HA 0.295 4.845 4.550 0.000 0.000 0.277 165 Y C 0.902 176.802 175.900 0.000 0.000 1.182 165 Y CA -0.241 57.864 58.100 0.009 0.000 1.276 165 Y CB -0.013 38.487 38.460 0.067 0.000 1.087 165 Y HN -0.128 nan 8.280 nan 0.000 0.519 166 L N 2.245 123.471 121.223 0.005 0.000 2.408 166 L HA 0.494 4.834 4.340 0.000 0.000 0.268 166 L C -2.652 174.150 176.870 -0.113 0.000 0.986 166 L CA -2.601 52.208 54.840 -0.053 0.000 0.820 166 L CB 2.087 44.064 42.059 -0.136 0.000 1.303 166 L HN -0.228 nan 8.230 nan 0.000 0.411 167 P HA 0.278 nan 4.420 nan 0.000 0.280 167 P C -0.722 176.481 177.300 -0.161 0.000 1.386 167 P CA -0.264 62.768 63.100 -0.112 0.000 0.899 167 P CB 0.580 32.232 31.700 -0.080 0.000 1.098 168 I N 3.853 124.322 120.570 -0.168 0.000 2.306 168 I HA 0.188 4.358 4.170 0.000 0.000 0.288 168 I C 1.224 177.249 176.117 -0.153 0.000 1.036 168 I CA 0.500 61.680 61.300 -0.200 0.000 1.221 168 I CB 0.948 38.845 38.000 -0.171 0.000 1.385 168 I HN 0.227 nan 8.210 nan 0.000 0.472 169 T N 3.645 118.105 114.554 -0.157 0.000 3.043 169 T HA 0.253 4.603 4.350 0.000 0.000 0.272 169 T C 0.134 174.744 174.700 -0.150 0.000 0.990 169 T CA -0.292 61.735 62.100 -0.123 0.000 0.897 169 T CB -0.279 68.544 68.868 -0.074 0.000 1.111 169 T HN 0.675 nan 8.240 nan 0.000 0.529 170 N N -0.287 118.290 118.700 -0.204 0.000 3.039 170 N HA 0.481 5.221 4.740 0.000 0.000 0.257 170 N C -1.481 173.923 175.510 -0.177 0.000 1.497 170 N CA -1.055 51.897 53.050 -0.164 0.000 0.861 170 N CB 0.293 38.781 38.487 0.002 0.000 1.479 170 N HN -0.119 nan 8.380 nan 0.000 0.547 171 F N -0.381 119.741 119.950 0.286 0.000 2.879 171 F HA 0.433 4.960 4.527 0.000 0.000 0.354 171 F C 0.180 176.126 175.800 0.243 0.000 1.291 171 F CA -0.445 57.734 58.000 0.298 0.000 1.238 171 F CB -0.425 38.651 39.000 0.128 0.000 1.005 171 F HN 0.617 nan 8.300 nan 0.000 0.508 172 N N -1.174 117.780 118.700 0.423 0.000 3.341 172 N HA 0.017 4.757 4.740 0.000 0.000 0.254 172 N C 1.468 177.143 175.510 0.274 0.000 1.221 172 N CA 0.059 53.282 53.050 0.289 0.000 1.272 172 N CB -0.495 38.076 38.487 0.140 0.000 1.030 172 N HN -0.100 nan 8.380 nan 0.000 0.979 173 Q N 0.914 120.803 119.800 0.148 0.000 2.077 173 Q HA -0.044 4.296 4.340 0.000 0.000 0.206 173 Q C 0.995 177.000 176.000 0.007 0.000 0.989 173 Q CA 2.087 57.934 55.803 0.072 0.000 0.853 173 Q CB -0.786 27.967 28.738 0.025 0.000 0.907 173 Q HN 0.430 nan 8.270 nan 0.000 0.418 174 N N -0.698 117.949 118.700 -0.088 0.000 2.334 174 N HA -0.164 4.576 4.740 0.000 0.000 0.187 174 N C 0.517 175.625 175.510 -0.671 0.000 1.016 174 N CA 1.405 54.203 53.050 -0.420 0.000 0.879 174 N CB -0.314 37.801 38.487 -0.619 0.000 0.965 174 N HN 0.500 nan 8.380 nan 0.000 0.438 175 W N 0.240 121.565 121.300 0.041 0.000 3.008 175 W HA 0.343 5.003 4.660 0.000 0.000 0.355 175 W C 2.032 178.594 176.519 0.072 0.000 1.095 175 W CA -0.669 56.714 57.345 0.063 0.000 1.738 175 W CB -0.295 29.221 29.460 0.093 0.000 1.091 175 W HN 0.030 nan 8.180 nan 0.000 0.574 176 Q N 1.566 121.480 119.800 0.190 0.000 2.135 176 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 176 Q C 1.595 177.668 176.000 0.122 0.000 0.981 176 Q CA 2.202 58.094 55.803 0.149 0.000 0.856 176 Q CB -0.104 28.695 28.738 0.101 0.000 0.902 176 Q HN 0.316 nan 8.270 nan 0.000 0.425 177 D N -2.307 118.154 120.400 0.101 0.000 2.355 177 D HA 0.025 4.665 4.640 0.000 0.000 0.218 177 D C 1.169 177.568 176.300 0.165 0.000 1.004 177 D CA 1.027 55.094 54.000 0.111 0.000 0.880 177 D CB 0.026 40.881 40.800 0.092 0.000 0.911 177 D HN 0.422 nan 8.370 nan 0.000 0.528 178 G N 0.555 109.474 108.800 0.198 0.000 2.253 178 G HA2 -0.411 3.549 3.960 0.000 0.000 0.251 178 G HA3 -0.411 3.549 3.960 0.000 0.000 0.251 178 G C 1.229 176.348 174.900 0.366 0.000 0.998 178 G CA 0.488 45.751 45.100 0.272 0.000 0.621 178 G HN 0.451 nan 8.290 nan 0.000 0.524 179 K N 0.645 121.230 120.400 0.310 0.000 2.057 179 K HA 0.315 4.635 4.320 0.000 0.000 0.206 179 K C 3.014 179.627 176.600 0.023 0.000 1.050 179 K CA 1.345 57.817 56.287 0.309 0.000 0.935 179 K CB -0.278 32.414 32.500 0.321 0.000 0.715 179 K HN 0.541 nan 8.250 nan 0.000 0.439 180 A N 1.537 124.303 122.820 -0.091 0.000 1.917 180 A HA -0.193 4.127 4.320 0.000 0.000 0.219 180 A C 2.123 179.652 177.584 -0.092 0.000 1.182 180 A CA 1.449 53.283 52.037 -0.339 0.000 0.633 180 A CB -0.757 17.771 19.000 -0.786 0.000 0.819 180 A HN 0.178 nan 8.150 nan 0.000 0.448 181 L N -0.791 120.584 121.223 0.253 0.000 2.046 181 L HA -0.151 4.189 4.340 0.000 0.000 0.208 181 L C 2.870 179.819 176.870 0.132 0.000 1.077 181 L CA 1.175 56.213 54.840 0.330 0.000 0.747 181 L CB -0.820 41.475 42.059 0.394 0.000 0.896 181 L HN 0.501 nan 8.230 nan 0.000 0.432 182 G N -0.540 108.322 108.800 0.103 0.000 2.459 182 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 182 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 182 G C 1.744 176.327 174.900 -0.529 0.000 1.183 182 G CA 0.866 45.901 45.100 -0.108 0.000 0.776 182 G HN 0.483 nan 8.290 nan 0.000 0.552 183 A N 0.150 122.312 122.820 -1.096 0.000 1.933 183 A HA 0.050 4.370 4.320 0.000 0.000 0.218 183 A C 2.361 179.549 177.584 -0.660 0.000 1.175 183 A CA 1.744 52.789 52.037 -1.654 0.000 0.628 183 A CB -0.408 17.359 19.000 -2.055 0.000 0.814 183 A HN 0.420 nan 8.150 nan 0.000 0.444 184 L N 0.501 121.504 121.223 -0.367 0.000 1.994 184 L HA -0.137 4.203 4.340 0.000 0.000 0.208 184 L C 2.679 179.520 176.870 -0.049 0.000 1.071 184 L CA 2.545 57.277 54.840 -0.179 0.000 0.745 184 L CB -0.735 41.238 42.059 -0.144 0.000 0.892 184 L HN 0.392 nan 8.230 nan 0.000 0.431 185 V N -2.358 117.594 119.914 0.063 0.000 2.261 185 V HA -0.286 3.834 4.120 0.000 0.000 0.246 185 V C 2.271 178.453 176.094 0.147 0.000 1.047 185 V CA 2.201 64.645 62.300 0.241 0.000 1.015 185 V CB -1.455 30.563 31.823 0.324 0.000 0.642 185 V HN 0.542 nan 8.190 nan 0.000 0.446 186 D N 0.431 120.868 120.400 0.060 0.000 2.182 186 D HA -0.210 4.430 4.640 0.000 0.000 0.201 186 D C 2.228 178.562 176.300 0.057 0.000 0.986 186 D CA 1.541 55.586 54.000 0.075 0.000 0.847 186 D CB -0.198 40.659 40.800 0.095 0.000 0.942 186 D HN 0.579 nan 8.370 nan 0.000 0.467 187 S N -1.530 114.169 115.700 -0.002 0.000 2.406 187 S HA -0.113 4.357 4.470 0.000 0.000 0.228 187 S C 2.043 176.663 174.600 0.032 0.000 1.020 187 S CA 1.060 59.257 58.200 -0.004 0.000 0.965 187 S CB -0.515 62.635 63.200 -0.084 0.000 0.798 187 S HN 0.512 nan 8.310 nan 0.000 0.488 188 C N 1.319 120.674 119.300 0.091 0.000 2.446 188 C HA 0.529 4.989 4.460 0.000 0.000 0.279 188 C C 1.392 176.457 174.990 0.126 0.000 1.366 188 C CA 0.187 59.293 59.018 0.148 0.000 1.763 188 C CB -1.132 26.774 27.740 0.276 0.000 1.929 188 C HN 0.671 nan 8.230 nan 0.000 0.509 189 A N 0.190 123.080 122.820 0.117 0.000 3.005 189 A HA 0.524 4.844 4.320 0.000 0.000 0.308 189 A C -2.975 174.659 177.584 0.083 0.000 1.173 189 A CA -0.717 51.379 52.037 0.098 0.000 0.796 189 A CB 0.084 19.154 19.000 0.117 0.000 1.325 189 A HN 0.138 nan 8.150 nan 0.000 0.467 190 P HA 0.226 nan 4.420 nan 0.000 0.255 190 P C 1.211 178.543 177.300 0.053 0.000 1.173 190 P CA 2.434 65.573 63.100 0.066 0.000 0.780 190 P CB 0.489 32.221 31.700 0.053 0.000 0.758 191 G N 2.452 111.292 108.800 0.067 0.000 2.421 191 G HA2 -0.217 3.743 3.960 0.000 0.000 0.188 191 G HA3 -0.217 3.743 3.960 0.000 0.000 0.188 191 G C 0.635 175.572 174.900 0.062 0.000 1.001 191 G CA -0.296 44.833 45.100 0.048 0.000 0.693 191 G HN 0.433 nan 8.290 nan 0.000 0.479 192 L N 0.570 121.849 121.223 0.093 0.000 2.156 192 L HA 0.378 4.718 4.340 0.000 0.000 0.208 192 L C 1.154 178.145 176.870 0.202 0.000 1.095 192 L CA 1.844 56.766 54.840 0.136 0.000 0.770 192 L CB 0.177 42.345 42.059 0.181 0.000 0.914 192 L HN 0.444 nan 8.230 nan 0.000 0.439 193 C N -0.329 119.091 119.300 0.201 0.000 3.253 193 C HA 0.222 4.682 4.460 0.000 0.000 0.230 193 C C -1.292 173.820 174.990 0.203 0.000 1.124 193 C CA -0.762 58.412 59.018 0.259 0.000 1.143 193 C CB 0.698 28.607 27.740 0.281 0.000 1.794 193 C HN 0.215 nan 8.230 nan 0.000 0.617 194 P HA -0.065 nan 4.420 nan 0.000 0.223 194 P C 0.232 177.505 177.300 -0.044 0.000 1.151 194 P CA 1.500 64.653 63.100 0.088 0.000 0.787 194 P CB 0.264 31.997 31.700 0.055 0.000 0.788 195 D N -0.352 120.030 120.400 -0.030 0.000 2.358 195 D HA -0.026 4.614 4.640 0.000 0.000 0.224 195 D C 1.801 177.765 176.300 -0.560 0.000 1.123 195 D CA -0.375 53.529 54.000 -0.160 0.000 0.833 195 D CB -0.846 40.012 40.800 0.097 0.000 0.946 195 D HN 0.365 nan 8.370 nan 0.000 0.505 196 W N 1.436 122.182 121.300 -0.923 0.000 2.325 196 W HA -0.199 4.461 4.660 0.000 0.000 0.299 196 W C 0.959 176.997 176.519 -0.802 0.000 1.215 196 W CA 0.710 57.052 57.345 -1.672 0.000 1.244 196 W CB -0.673 28.064 29.460 -1.204 0.000 1.140 196 W HN 0.067 nan 8.180 nan 0.000 0.523 197 E N 1.013 120.355 120.200 -1.430 0.000 2.204 197 E HA -0.157 4.193 4.350 0.000 0.000 0.195 197 E C 1.977 178.313 176.600 -0.440 0.000 0.990 197 E CA 2.018 57.740 56.400 -1.130 0.000 0.821 197 E CB -0.165 28.776 29.700 -1.266 0.000 0.750 197 E HN 0.282 nan 8.360 nan 0.000 0.477 198 S N -0.436 115.077 115.700 -0.312 0.000 2.573 198 S HA 0.094 4.564 4.470 0.000 0.000 0.244 198 S C -0.325 174.382 174.600 0.179 0.000 0.984 198 S CA -0.740 57.422 58.200 -0.064 0.000 1.001 198 S CB -0.083 63.081 63.200 -0.061 0.000 0.788 198 S HN 0.113 nan 8.310 nan 0.000 0.456 199 W N 2.422 123.724 121.300 0.004 0.000 2.313 199 W HA 0.454 5.114 4.660 0.000 0.000 0.328 199 W C 0.150 176.693 176.519 0.041 0.000 1.197 199 W CA -1.789 55.586 57.345 0.051 0.000 1.235 199 W CB 0.194 29.723 29.460 0.115 0.000 1.158 199 W HN 0.196 nan 8.180 nan 0.000 0.578 200 D N 4.069 124.607 120.400 0.229 0.000 2.344 200 D HA 0.112 4.752 4.640 0.000 0.000 0.253 200 D C -1.057 175.324 176.300 0.135 0.000 1.255 200 D CA -1.592 52.487 54.000 0.133 0.000 0.894 200 D CB 1.121 41.962 40.800 0.069 0.000 1.067 200 D HN -0.029 nan 8.370 nan 0.000 0.492 201 P HA -0.181 nan 4.420 nan 0.000 0.229 201 P C 0.472 177.821 177.300 0.082 0.000 1.150 201 P CA 0.863 64.035 63.100 0.121 0.000 0.765 201 P CB 0.269 32.027 31.700 0.097 0.000 0.783 202 Q N -0.485 119.352 119.800 0.062 0.000 2.246 202 Q HA 0.129 4.469 4.340 0.000 0.000 0.202 202 Q C 0.302 176.320 176.000 0.031 0.000 0.883 202 Q CA 0.282 56.108 55.803 0.040 0.000 0.952 202 Q CB 0.213 28.968 28.738 0.028 0.000 1.078 202 Q HN 0.210 nan 8.270 nan 0.000 0.493 203 K N 0.654 121.077 120.400 0.038 0.000 2.954 203 K HA 0.171 4.491 4.320 0.000 0.000 0.171 203 K C -2.231 174.386 176.600 0.027 0.000 1.079 203 K CA -1.348 54.948 56.287 0.015 0.000 0.908 203 K CB 1.335 33.826 32.500 -0.014 0.000 1.142 203 K HN -0.030 nan 8.250 nan 0.000 0.613 204 P HA -0.221 nan 4.420 nan 0.000 0.211 204 P C 1.544 178.875 177.300 0.052 0.000 1.179 204 P CA 1.452 64.592 63.100 0.067 0.000 0.910 204 P CB 0.007 31.744 31.700 0.062 0.000 0.785 205 V N 0.178 120.110 119.914 0.029 0.000 2.231 205 V HA -0.257 3.863 4.120 0.000 0.000 0.248 205 V C 2.216 178.304 176.094 -0.010 0.000 1.054 205 V CA 2.601 64.912 62.300 0.018 0.000 1.015 205 V CB -2.168 29.662 31.823 0.011 0.000 0.638 205 V HN -0.001 nan 8.190 nan 0.000 0.444 206 D N 0.745 121.121 120.400 -0.041 0.000 2.190 206 D HA -0.175 4.465 4.640 0.000 0.000 0.200 206 D C 2.008 178.198 176.300 -0.183 0.000 0.992 206 D CA 1.887 55.827 54.000 -0.100 0.000 0.854 206 D CB -0.355 40.376 40.800 -0.116 0.000 0.936 206 D HN 0.575 nan 8.370 nan 0.000 0.462 207 N N 0.895 119.509 118.700 -0.144 0.000 2.092 207 N HA -0.055 4.685 4.740 0.000 0.000 0.189 207 N C 1.845 177.363 175.510 0.014 0.000 1.040 207 N CA 1.479 54.418 53.050 -0.185 0.000 0.845 207 N CB -0.565 37.995 38.487 0.121 0.000 1.017 207 N HN 0.104 nan 8.380 nan 0.000 0.426 208 A N 1.121 124.003 122.820 0.103 0.000 1.908 208 A HA -0.170 4.150 4.320 0.000 0.000 0.218 208 A C 2.186 179.828 177.584 0.096 0.000 1.181 208 A CA 1.514 53.636 52.037 0.142 0.000 0.627 208 A CB -0.602 18.462 19.000 0.107 0.000 0.818 208 A HN 0.246 nan 8.150 nan 0.000 0.445 209 R N -0.388 120.134 120.500 0.035 0.000 2.094 209 R HA -0.247 4.093 4.340 0.000 0.000 0.239 209 R C 2.219 178.548 176.300 0.049 0.000 1.137 209 R CA 2.156 58.272 56.100 0.027 0.000 0.943 209 R CB -0.273 30.025 30.300 -0.004 0.000 0.850 209 R HN 0.573 nan 8.270 nan 0.000 0.433 210 E N 0.553 120.754 120.200 0.002 0.000 2.106 210 E HA -0.025 4.325 4.350 0.000 0.000 0.192 210 E C 0.308 177.028 176.600 0.201 0.000 0.984 210 E CA 1.085 57.508 56.400 0.038 0.000 0.806 210 E CB -0.192 29.425 29.700 -0.138 0.000 0.750 210 E HN 0.455 nan 8.360 nan 0.000 0.458 214 Q N -0.098 119.838 119.800 0.226 0.000 2.096 214 Q HA 0.201 4.541 4.340 0.000 0.000 0.197 214 Q C 1.717 177.882 176.000 0.275 0.000 0.964 214 Q CA 1.639 57.631 55.803 0.314 0.000 0.838 214 Q CB -0.159 28.791 28.738 0.354 0.000 0.906 214 Q HN 0.438 nan 8.270 nan 0.000 0.444 215 A N 1.449 124.421 122.820 0.253 0.000 1.933 215 A HA -0.201 4.119 4.320 0.000 0.000 0.218 215 A C 1.930 179.533 177.584 0.031 0.000 1.175 215 A CA 1.760 53.900 52.037 0.172 0.000 0.628 215 A CB -0.478 18.670 19.000 0.248 0.000 0.814 215 A HN 0.315 nan 8.150 nan 0.000 0.444 216 D N 0.337 120.764 120.400 0.043 0.000 2.077 216 D HA -0.171 4.469 4.640 0.000 0.000 0.193 216 D C 1.253 177.465 176.300 -0.148 0.000 0.989 216 D CA 1.672 55.648 54.000 -0.039 0.000 0.831 216 D CB -0.326 40.472 40.800 -0.003 0.000 0.979 216 D HN 0.348 nan 8.370 nan 0.000 0.449 217 D N -0.803 119.460 120.400 -0.228 0.000 2.123 217 D HA -0.162 4.478 4.640 0.000 0.000 0.196 217 D C 1.823 177.585 176.300 -0.896 0.000 0.992 217 D CA 0.992 54.622 54.000 -0.617 0.000 0.833 217 D CB -0.485 39.852 40.800 -0.772 0.000 0.954 217 D HN 0.504 nan 8.370 nan 0.000 0.455 218 W N -0.320 120.997 121.300 0.028 0.000 2.975 218 W HA 0.366 5.026 4.660 0.000 0.000 0.316 218 W C 1.707 178.230 176.519 0.007 0.000 1.131 218 W CA -0.284 57.075 57.345 0.024 0.000 1.624 218 W CB 0.291 29.778 29.460 0.045 0.000 1.038 218 W HN -0.166 nan 8.180 nan 0.000 0.571 219 L N 0.155 121.439 121.223 0.100 0.000 2.766 219 L HA 0.376 4.716 4.340 0.000 0.000 0.242 219 L C 1.717 178.531 176.870 -0.093 0.000 1.136 219 L CA 0.501 55.350 54.840 0.016 0.000 0.933 219 L CB -0.056 41.996 42.059 -0.011 0.000 1.241 219 L HN 0.142 nan 8.230 nan 0.000 0.522 220 G N 1.560 110.294 108.800 -0.109 0.000 2.203 220 G HA2 -0.291 3.669 3.960 0.000 0.000 0.263 220 G HA3 -0.291 3.669 3.960 0.000 0.000 0.263 220 G C 0.291 175.081 174.900 -0.184 0.000 1.012 220 G CA 0.611 45.626 45.100 -0.142 0.000 0.749 220 G HN 0.283 nan 8.290 nan 0.000 0.512 221 V N 0.734 120.505 119.914 -0.238 0.000 2.368 221 V HA 0.663 4.783 4.120 0.000 0.000 0.266 221 V C -1.272 174.727 176.094 -0.158 0.000 1.045 221 V CA -1.977 60.129 62.300 -0.323 0.000 0.899 221 V CB 1.173 32.574 31.823 -0.703 0.000 1.006 221 V HN 0.195 nan 8.190 nan 0.000 0.470 222 P HA 0.116 nan 4.420 nan 0.000 0.269 222 P C -0.776 176.619 177.300 0.158 0.000 1.215 222 P CA 0.018 63.114 63.100 -0.007 0.000 0.780 222 P CB 0.573 32.241 31.700 -0.054 0.000 0.898 223 Q N 1.218 121.123 119.800 0.175 0.000 2.835 223 Q HA 0.123 4.463 4.340 0.000 0.000 0.235 223 Q C 1.313 177.432 176.000 0.199 0.000 1.313 223 Q CA -0.414 55.535 55.803 0.243 0.000 1.053 223 Q CB 0.090 28.899 28.738 0.118 0.000 1.443 223 Q HN 0.320 nan 8.270 nan 0.000 0.576 224 V N -0.555 119.543 119.914 0.308 0.000 2.759 224 V HA 0.017 4.137 4.120 0.000 0.000 0.256 224 V C 0.917 177.138 176.094 0.212 0.000 1.080 224 V CA 0.980 63.443 62.300 0.272 0.000 1.101 224 V CB -0.343 31.708 31.823 0.379 0.000 0.698 224 V HN 0.528 nan 8.190 nan 0.000 0.477 225 I N 1.075 121.731 120.570 0.145 0.000 2.740 225 I HA 0.591 4.761 4.170 0.000 0.000 0.303 225 I C 0.304 176.390 176.117 -0.052 0.000 1.044 225 I CA -0.389 60.928 61.300 0.028 0.000 1.064 225 I CB 2.326 40.305 38.000 -0.035 0.000 1.249 225 I HN 0.297 nan 8.210 nan 0.000 0.433 226 T N 2.905 117.440 114.554 -0.032 0.000 2.934 226 T HA 0.472 4.822 4.350 0.000 0.000 0.283 226 T C -1.848 172.823 174.700 -0.049 0.000 1.005 226 T CA -1.693 60.389 62.100 -0.031 0.000 1.041 226 T CB 1.440 70.309 68.868 0.002 0.000 1.042 226 T HN 0.453 nan 8.240 nan 0.000 0.505 227 P HA -0.109 nan 4.420 nan 0.000 0.218 227 P C 0.874 178.185 177.300 0.019 0.000 1.148 227 P CA 1.219 64.311 63.100 -0.014 0.000 0.822 227 P CB 0.167 31.870 31.700 0.005 0.000 0.784 228 E N 0.058 120.275 120.200 0.028 0.000 2.208 228 E HA -0.115 4.235 4.350 0.000 0.000 0.193 228 E C 1.992 178.647 176.600 0.092 0.000 0.988 228 E CA 0.908 57.342 56.400 0.056 0.000 0.828 228 E CB -0.500 29.231 29.700 0.051 0.000 0.763 228 E HN 0.482 nan 8.360 nan 0.000 0.478 229 E N -0.043 120.191 120.200 0.057 0.000 2.170 229 E HA 0.020 4.370 4.350 0.000 0.000 0.191 229 E C 1.950 178.592 176.600 0.071 0.000 0.981 229 E CA 0.301 56.733 56.400 0.054 0.000 0.830 229 E CB 0.101 29.805 29.700 0.007 0.000 0.775 229 E HN 0.246 nan 8.360 nan 0.000 0.470 230 I N 1.350 121.946 120.570 0.045 0.000 2.716 230 I HA -0.138 4.032 4.170 0.000 0.000 0.259 230 I C 1.867 178.064 176.117 0.133 0.000 1.172 230 I CA 0.564 61.897 61.300 0.056 0.000 1.478 230 I CB 0.263 38.247 38.000 -0.027 0.000 1.104 230 I HN 0.068 nan 8.210 nan 0.000 0.439 231 I N -2.058 118.595 120.570 0.137 0.000 3.226 231 I HA 0.061 4.231 4.170 0.000 0.000 0.277 231 I C 1.411 177.621 176.117 0.154 0.000 1.243 231 I CA 0.387 61.776 61.300 0.149 0.000 1.459 231 I CB -1.257 36.812 38.000 0.114 0.000 1.093 231 I HN 0.034 nan 8.210 nan 0.000 0.453 232 H N 5.274 124.383 119.070 0.065 0.000 3.038 232 H HA 0.150 4.706 4.556 0.000 0.000 0.338 232 H C -2.273 173.096 175.328 0.069 0.000 1.041 232 H CA -1.403 54.680 56.048 0.059 0.000 1.394 232 H CB 0.630 30.423 29.762 0.052 0.000 1.357 232 H HN 0.157 nan 8.280 nan 0.000 0.600 233 P HA 0.061 nan 4.420 nan 0.000 0.277 233 P C -0.583 176.906 177.300 0.315 0.000 1.240 233 P CA -0.250 62.967 63.100 0.194 0.000 0.798 233 P CB 0.745 32.482 31.700 0.061 0.000 0.979 234 D N -2.377 118.129 120.400 0.176 0.000 2.870 234 D HA -0.147 4.493 4.640 0.000 0.000 0.228 234 D C 0.056 176.432 176.300 0.126 0.000 1.147 234 D CA 0.719 54.802 54.000 0.137 0.000 0.757 234 D CB -1.843 39.075 40.800 0.197 0.000 1.091 234 D HN 0.176 nan 8.370 nan 0.000 0.429 235 V N 1.302 121.281 119.914 0.107 0.000 2.649 235 V HA 0.217 4.337 4.120 0.000 0.000 0.292 235 V C 0.317 176.376 176.094 -0.059 0.000 1.055 235 V CA -0.444 61.896 62.300 0.066 0.000 1.023 235 V CB 1.164 33.039 31.823 0.088 0.000 0.992 235 V HN 0.263 nan 8.190 nan 0.000 0.480 236 D N 4.548 124.876 120.400 -0.120 0.000 2.390 236 D HA 0.036 4.676 4.640 0.000 0.000 0.249 236 D C 0.661 176.835 176.300 -0.210 0.000 1.144 236 D CA -0.163 53.626 54.000 -0.353 0.000 0.880 236 D CB 1.373 41.925 40.800 -0.414 0.000 1.182 236 D HN 0.695 nan 8.370 nan 0.000 0.451 237 E N 1.254 121.327 120.200 -0.210 0.000 2.097 237 E HA -0.258 4.092 4.350 0.000 0.000 0.196 237 E C 1.436 178.012 176.600 -0.041 0.000 1.000 237 E CA 1.301 57.692 56.400 -0.014 0.000 0.804 237 E CB -0.146 29.608 29.700 0.089 0.000 0.740 237 E HN 0.567 nan 8.360 nan 0.000 0.454 238 H N 0.215 119.046 119.070 -0.398 0.000 2.319 238 H HA -0.089 4.467 4.556 0.000 0.000 0.297 238 H C 2.417 177.636 175.328 -0.182 0.000 1.097 238 H CA 1.466 57.116 56.048 -0.663 0.000 1.285 238 H CB -0.585 28.520 29.762 -1.094 0.000 1.368 238 H HN 0.016 nan 8.280 nan 0.000 0.495 239 S N 0.034 115.734 115.700 0.000 0.000 2.356 239 S HA -0.059 4.411 4.470 0.000 0.000 0.223 239 S C 1.340 176.004 174.600 0.108 0.000 1.032 239 S CA 0.719 58.971 58.200 0.087 0.000 1.005 239 S CB -0.176 63.022 63.200 -0.003 0.000 0.867 239 S HN 0.043 nan 8.310 nan 0.000 0.449 243 Y N 2.445 122.807 120.300 0.103 0.000 2.184 243 Y HA 0.140 4.690 4.550 0.000 0.000 0.290 243 Y C 1.835 177.834 175.900 0.165 0.000 1.129 243 Y CA 1.210 59.390 58.100 0.134 0.000 1.144 243 Y CB -0.266 38.256 38.460 0.102 0.000 0.995 243 Y HN 0.117 nan 8.280 nan 0.000 0.513 244 L N 0.482 121.715 121.223 0.017 0.000 2.201 244 L HA -0.168 4.172 4.340 0.000 0.000 0.212 244 L C 2.662 179.529 176.870 -0.006 0.000 1.105 244 L CA 1.990 56.812 54.840 -0.030 0.000 0.775 244 L CB -1.500 40.497 42.059 -0.103 0.000 0.913 244 L HN 0.464 nan 8.230 nan 0.000 0.440 245 S N -1.627 114.052 115.700 -0.034 0.000 2.500 245 S HA -0.216 4.254 4.470 0.000 0.000 0.239 245 S C 1.685 176.230 174.600 -0.092 0.000 0.989 245 S CA 0.750 58.932 58.200 -0.029 0.000 0.951 245 S CB -0.451 62.785 63.200 0.060 0.000 0.759 245 S HN 0.578 nan 8.310 nan 0.000 0.523 246 Q N -0.537 119.195 119.800 -0.114 0.000 2.389 246 Q HA 0.187 4.527 4.340 0.000 0.000 0.204 246 Q C 1.073 176.843 176.000 -0.382 0.000 0.944 246 Q CA 0.679 56.346 55.803 -0.227 0.000 0.908 246 Q CB -0.240 28.306 28.738 -0.319 0.000 1.002 246 Q HN 0.628 nan 8.270 nan 0.000 0.493 247 F N 0.524 120.212 119.950 -0.437 0.000 2.206 247 F HA -0.014 4.513 4.527 0.000 0.000 0.298 247 F C -0.710 174.687 175.800 -0.671 0.000 1.090 247 F CA 0.347 58.107 58.000 -0.400 0.000 1.323 247 F CB -1.226 37.674 39.000 -0.167 0.000 1.028 247 F HN 0.063 nan 8.300 nan 0.000 0.492 248 P HA -0.172 nan 4.420 nan 0.000 0.216 248 P C 0.962 177.862 177.300 -0.666 0.000 1.150 248 P CA 1.562 63.695 63.100 -1.611 0.000 0.837 248 P CB 0.037 29.959 31.700 -2.962 0.000 0.786 249 K N -1.149 118.987 120.400 -0.439 0.000 2.446 249 K HA 0.318 4.638 4.320 0.000 0.000 0.203 249 K C 0.540 177.055 176.600 -0.142 0.000 1.027 249 K CA -0.202 55.978 56.287 -0.179 0.000 1.166 249 K CB 0.092 32.544 32.500 -0.081 0.000 0.869 249 K HN 0.037 nan 8.250 nan 0.000 0.504 250 A N 1.661 124.377 122.820 -0.174 0.000 2.388 250 A HA 0.334 4.654 4.320 0.000 0.000 0.257 250 A C -0.306 177.253 177.584 -0.042 0.000 1.095 250 A CA -0.012 51.939 52.037 -0.144 0.000 0.791 250 A CB 0.348 19.212 19.000 -0.226 0.000 1.029 250 A HN 0.136 nan 8.150 nan 0.000 0.489 251 K N 2.018 122.400 120.400 -0.030 0.000 2.443 251 K HA 0.390 4.710 4.320 0.000 0.000 0.252 251 K C -0.924 175.702 176.600 0.042 0.000 0.933 251 K CA -0.552 55.746 56.287 0.017 0.000 0.792 251 K CB 2.290 34.798 32.500 0.013 0.000 1.185 251 K HN 0.692 nan 8.250 nan 0.000 0.425 252 L N 4.016 125.285 121.223 0.076 0.000 2.559 252 L HA -0.003 4.337 4.340 0.000 0.000 0.274 252 L C 0.138 177.084 176.870 0.127 0.000 1.205 252 L CA 0.572 55.482 54.840 0.116 0.000 0.907 252 L CB 0.235 42.357 42.059 0.104 0.000 1.153 252 L HN 0.473 nan 8.230 nan 0.000 0.490 253 K N 6.066 126.585 120.400 0.198 0.000 2.102 253 K HA 0.401 4.721 4.320 0.000 0.000 0.244 253 K C -2.218 174.526 176.600 0.241 0.000 1.021 253 K CA -1.452 54.959 56.287 0.207 0.000 0.913 253 K CB 0.237 32.878 32.500 0.235 0.000 1.062 253 K HN 0.461 nan 8.250 nan 0.000 0.485 254 P HA 0.064 nan 4.420 nan 0.000 0.278 254 P C 0.183 177.593 177.300 0.182 0.000 1.238 254 P CA 0.025 63.215 63.100 0.151 0.000 0.794 254 P CB 0.543 32.307 31.700 0.107 0.000 0.955 255 G N 1.157 109.983 108.800 0.043 0.000 2.246 255 G HA2 -0.075 3.885 3.960 0.000 0.000 0.273 255 G HA3 -0.075 3.885 3.960 0.000 0.000 0.273 255 G C 0.359 175.008 174.900 -0.418 0.000 1.055 255 G CA 0.014 45.072 45.100 -0.070 0.000 0.851 255 G HN 0.870 nan 8.290 nan 0.000 0.500 256 A N 0.698 123.192 122.820 -0.542 0.000 2.401 256 A HA 0.696 5.016 4.320 0.000 0.000 0.259 256 A C -0.680 176.445 177.584 -0.765 0.000 1.103 256 A CA -0.866 50.438 52.037 -1.221 0.000 0.789 256 A CB 0.512 19.120 19.000 -0.653 0.000 1.035 256 A HN 0.334 nan 8.150 nan 0.000 0.491 257 P HA 0.077 nan 4.420 nan 0.000 0.238 257 P C -0.724 176.441 177.300 -0.226 0.000 1.729 257 P CA 0.221 63.099 63.100 -0.370 0.000 1.055 257 P CB -0.388 31.152 31.700 -0.267 0.000 1.980 258 L N 2.796 123.906 121.223 -0.189 0.000 2.536 258 L HA 0.051 4.391 4.340 0.000 0.000 0.282 258 L C 0.754 177.596 176.870 -0.048 0.000 1.174 258 L CA -0.106 54.680 54.840 -0.091 0.000 0.989 258 L CB -0.533 41.485 42.059 -0.069 0.000 1.311 258 L HN 0.085 nan 8.230 nan 0.000 0.455 259 K N 3.329 123.716 120.400 -0.023 0.000 2.156 259 K HA 0.616 4.936 4.320 0.000 0.000 0.271 259 K C -2.497 174.109 176.600 0.011 0.000 0.995 259 K CA -1.912 54.372 56.287 -0.005 0.000 0.890 259 K CB 0.208 32.712 32.500 0.006 0.000 1.073 259 K HN 0.016 nan 8.250 nan 0.000 0.454 260 P HA -0.010 nan 4.420 nan 0.000 0.274 260 P C -0.737 176.567 177.300 0.006 0.000 1.260 260 P CA -0.709 62.395 63.100 0.005 0.000 0.793 260 P CB 0.390 32.089 31.700 -0.002 0.000 1.048 261 K N 0.000 120.396 120.400 -0.006 0.000 2.780 261 K HA 0.000 4.320 4.320 0.000 0.000 0.191 261 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 261 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543