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 1saw_1_A DATA FIRST_RESID 8 DATA SEQUENCE RPLSRFWEWG KNIVCVGRNY AXXXXXXXXX XXSEPVLFLK PSTAYAPEGS DATA SEQUENCE PILMPAYTRN LHHELELGVV MGKRCRAVPE AAAMDYVGGY ALCLDMTARD DATA SEQUENCE VQDECKKKGL PWTLAKSFTA SCPVSAFVPK EKIPDPHKLK LWLKVNGELR DATA SEQUENCE QEGETSSMIF SIPYIISYVS KIITLEEGDI ILTGTPKGVG PVKENDEIEA DATA SEQUENCE GIHGLVSMTF KVEKPEY 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 175.776 176.300 -0.873 0.000 0.893 8 R CA 0.000 55.297 56.100 -1.339 0.000 0.921 8 R CB 0.000 29.228 30.300 -1.787 0.000 0.687 9 P HA 0.425 nan 4.420 nan 0.000 0.292 9 P C 0.432 177.858 177.300 0.211 0.000 1.287 9 P CA -0.489 62.602 63.100 -0.015 0.000 0.800 9 P CB 0.909 32.573 31.700 -0.060 0.000 0.945 10 L N 2.005 123.239 121.223 0.018 0.000 2.261 10 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 10 L C 2.387 178.868 176.870 -0.648 0.000 1.114 10 L CA 1.942 56.559 54.840 -0.372 0.000 0.777 10 L CB -0.752 40.810 42.059 -0.828 0.000 0.910 10 L HN 0.486 nan 8.230 nan 0.000 0.440 11 S N -0.030 115.465 115.700 -0.342 0.000 2.474 11 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 11 S C 1.480 175.877 174.600 -0.339 0.000 0.997 11 S CA 0.522 58.645 58.200 -0.129 0.000 0.949 11 S CB -0.064 63.150 63.200 0.024 0.000 0.766 11 S HN 0.472 nan 8.310 nan 0.000 0.517 12 R N 0.255 120.423 120.500 -0.552 0.000 2.734 12 R HA 0.292 4.632 4.340 -0.000 0.000 0.395 12 R C 0.446 175.943 176.300 -1.339 0.000 1.096 12 R CA -0.170 55.180 56.100 -1.250 0.000 1.071 12 R CB -0.007 29.884 30.300 -0.681 0.000 1.348 12 R HN 0.577 nan 8.270 nan 0.000 0.600 13 F N -0.414 118.855 119.950 -1.136 0.000 2.269 13 F HA -0.134 4.393 4.527 -0.000 0.000 0.301 13 F C 1.533 176.582 175.800 -1.250 0.000 1.082 13 F CA 0.386 57.578 58.000 -1.346 0.000 1.360 13 F CB -0.492 37.970 39.000 -0.897 0.000 1.041 13 F HN 0.199 nan 8.300 nan 0.000 0.512 14 W N 1.403 121.703 121.300 -1.667 0.000 2.465 14 W HA 0.095 4.755 4.660 0.000 0.000 0.268 14 W C 1.537 177.635 176.519 -0.701 0.000 1.242 14 W CA 0.930 57.345 57.345 -1.550 0.000 1.248 14 W CB -1.232 27.268 29.460 -1.599 0.000 1.118 14 W HN 0.113 nan 8.180 nan 0.000 0.587 15 E N 0.178 119.925 120.200 -0.756 0.000 2.152 15 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 15 E C 1.806 178.383 176.600 -0.037 0.000 0.983 15 E CA 1.553 57.805 56.400 -0.246 0.000 0.818 15 E CB -0.532 29.037 29.700 -0.219 0.000 0.758 15 E HN 0.690 nan 8.360 nan 0.000 0.467 16 W N -0.069 121.148 121.300 -0.139 0.000 2.592 16 W HA 0.397 5.057 4.660 -0.000 0.000 0.306 16 W C 0.482 177.015 176.519 0.024 0.000 0.991 16 W CA -0.127 57.188 57.345 -0.049 0.000 1.430 16 W CB -0.419 28.991 29.460 -0.084 0.000 1.017 16 W HN -0.200 nan 8.180 nan 0.000 0.557 17 G N 2.572 111.169 108.800 -0.339 0.000 2.432 17 G HA2 0.111 4.071 3.960 -0.000 0.000 0.239 17 G HA3 0.111 4.071 3.960 -0.000 0.000 0.239 17 G C 0.593 175.568 174.900 0.126 0.000 1.291 17 G CA -0.057 44.958 45.100 -0.141 0.000 0.863 17 G HN 0.122 nan 8.290 nan 0.000 0.560 18 K N 0.816 121.295 120.400 0.131 0.000 2.214 18 K HA 0.073 4.393 4.320 -0.000 0.000 0.201 18 K C 0.351 176.998 176.600 0.078 0.000 1.049 18 K CA 0.427 56.783 56.287 0.115 0.000 0.978 18 K CB 0.198 32.759 32.500 0.100 0.000 0.842 18 K HN 0.433 nan 8.250 nan 0.000 0.474 19 N N 0.578 119.315 118.700 0.062 0.000 2.292 19 N HA 0.422 5.162 4.740 -0.000 0.000 0.303 19 N C -1.074 174.424 175.510 -0.020 0.000 1.140 19 N CA -0.460 52.594 53.050 0.007 0.000 0.788 19 N CB 2.486 40.971 38.487 -0.003 0.000 1.361 19 N HN -0.079 nan 8.380 nan 0.000 0.489 20 I N 1.115 121.632 120.570 -0.088 0.000 2.512 20 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 20 I C -0.855 175.173 176.117 -0.148 0.000 1.069 20 I CA -0.786 60.434 61.300 -0.134 0.000 1.056 20 I CB 2.249 40.091 38.000 -0.263 0.000 1.229 20 I HN 0.006 nan 8.210 nan 0.000 0.429 21 V N 5.161 124.982 119.914 -0.154 0.000 2.555 21 V HA 0.486 4.606 4.120 -0.000 0.000 0.302 21 V C -0.618 175.302 176.094 -0.289 0.000 1.038 21 V CA -0.434 61.743 62.300 -0.205 0.000 0.887 21 V CB 1.890 33.628 31.823 -0.142 0.000 0.991 21 V HN 0.810 nan 8.190 nan 0.000 0.434 22 C N 4.289 123.274 119.300 -0.524 0.000 2.441 22 C HA 0.632 5.092 4.460 -0.000 0.000 0.318 22 C C 0.191 174.854 174.990 -0.545 0.000 1.222 22 C CA -0.935 57.692 59.018 -0.653 0.000 1.474 22 C CB 1.265 28.284 27.740 -1.201 0.000 2.125 22 C HN 0.633 nan 8.230 nan 0.000 0.479 23 V N 3.221 123.016 119.914 -0.197 0.000 2.881 23 V HA 0.422 4.542 4.120 -0.000 0.000 0.303 23 V C 1.288 177.481 176.094 0.166 0.000 1.070 23 V CA 1.004 63.293 62.300 -0.019 0.000 1.074 23 V CB 1.241 33.090 31.823 0.043 0.000 1.012 23 V HN 1.152 nan 8.190 nan 0.000 0.482 24 G N 3.252 112.217 108.800 0.274 0.000 2.629 24 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.213 24 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.213 24 G C 0.567 175.665 174.900 0.330 0.000 1.425 24 G CA 0.021 45.380 45.100 0.432 0.000 0.929 24 G HN 0.577 nan 8.290 nan 0.000 0.527 25 R N 0.365 121.035 120.500 0.283 0.000 2.294 25 R HA 0.427 4.767 4.340 -0.000 0.000 0.319 25 R C -0.528 175.929 176.300 0.261 0.000 0.984 25 R CA -0.349 55.902 56.100 0.252 0.000 0.861 25 R CB 0.788 31.212 30.300 0.207 0.000 1.104 25 R HN 0.325 nan 8.270 nan 0.000 0.451 26 N N 2.418 121.275 118.700 0.262 0.000 2.167 26 N HA 0.145 4.885 4.740 -0.000 0.000 0.234 26 N C -1.916 173.545 175.510 -0.083 0.000 1.312 26 N CA -0.048 53.083 53.050 0.134 0.000 0.861 26 N CB 0.554 39.132 38.487 0.151 0.000 1.217 26 N HN 0.447 nan 8.380 nan 0.000 0.504 27 Y N 0.448 120.772 120.300 0.040 0.000 2.457 27 Y HA 0.677 5.227 4.550 0.000 0.000 0.343 27 Y C 0.688 176.591 175.900 0.005 0.000 0.994 27 Y CA -1.139 56.970 58.100 0.015 0.000 1.031 27 Y CB 1.368 39.846 38.460 0.029 0.000 1.246 27 Y HN 0.067 nan 8.280 nan 0.000 0.449 41 E N 1.271 121.503 120.200 0.055 0.000 2.369 41 E HA 0.707 5.057 4.350 -0.000 0.000 0.270 41 E C -3.323 172.959 176.600 -0.530 0.000 0.909 41 E CA -2.252 53.946 56.400 -0.336 0.000 0.775 41 E CB 1.802 31.337 29.700 -0.275 0.000 1.270 41 E HN 0.088 nan 8.360 nan 0.000 0.445 42 P HA 0.064 nan 4.420 nan 0.000 0.271 42 P C -0.637 176.489 177.300 -0.290 0.000 1.216 42 P CA -0.436 62.263 63.100 -0.670 0.000 0.776 42 P CB 0.644 31.853 31.700 -0.818 0.000 0.881 43 V N 4.350 124.222 119.914 -0.070 0.000 2.498 43 V HA 0.224 4.343 4.120 -0.000 0.000 0.279 43 V C 0.451 176.554 176.094 0.015 0.000 1.048 43 V CA -0.183 62.112 62.300 -0.008 0.000 0.967 43 V CB 0.371 32.229 31.823 0.058 0.000 0.988 43 V HN 0.333 nan 8.190 nan 0.000 0.473 44 L N 6.276 127.496 121.223 -0.004 0.000 2.346 44 L HA 0.749 5.089 4.340 -0.000 0.000 0.276 44 L C -0.570 176.314 176.870 0.023 0.000 1.006 44 L CA -0.414 54.409 54.840 -0.028 0.000 0.817 44 L CB 1.596 43.639 42.059 -0.026 0.000 1.272 44 L HN 0.743 nan 8.230 nan 0.000 0.421 45 F N 1.045 120.952 119.950 -0.071 0.000 2.664 45 F HA 0.843 5.370 4.527 -0.000 0.000 0.317 45 F C -1.588 174.197 175.800 -0.025 0.000 1.108 45 F CA -1.229 56.731 58.000 -0.067 0.000 0.957 45 F CB 1.282 40.266 39.000 -0.026 0.000 1.365 45 F HN 0.123 nan 8.300 nan 0.000 0.475 46 L N 1.576 122.895 121.223 0.160 0.000 2.333 46 L HA 0.658 4.998 4.340 -0.000 0.000 0.269 46 L C -0.722 176.215 176.870 0.112 0.000 1.010 46 L CA -0.982 53.871 54.840 0.022 0.000 0.818 46 L CB 2.171 44.234 42.059 0.008 0.000 1.306 46 L HN 0.633 nan 8.230 nan 0.000 0.430 47 K N 1.777 122.168 120.400 -0.016 0.000 2.259 47 K HA 0.569 4.888 4.320 -0.000 0.000 0.249 47 K C -2.584 173.967 176.600 -0.081 0.000 0.942 47 K CA -1.734 54.527 56.287 -0.044 0.000 0.816 47 K CB 2.130 34.554 32.500 -0.128 0.000 1.155 47 K HN 0.290 nan 8.250 nan 0.000 0.428 48 P HA -0.005 nan 4.420 nan 0.000 0.276 48 P C 0.509 177.747 177.300 -0.104 0.000 1.252 48 P CA -0.316 62.755 63.100 -0.049 0.000 0.802 48 P CB 0.958 32.656 31.700 -0.004 0.000 1.035 49 S N -0.155 115.522 115.700 -0.040 0.000 2.400 49 S HA -0.168 4.302 4.470 -0.000 0.000 0.232 49 S C 1.575 176.209 174.600 0.057 0.000 1.025 49 S CA 1.986 60.193 58.200 0.011 0.000 0.993 49 S CB -2.126 61.155 63.200 0.134 0.000 0.808 49 S HN 0.658 nan 8.310 nan 0.000 0.478 50 T N -0.669 113.914 114.554 0.048 0.000 3.155 50 T HA 0.367 4.717 4.350 -0.000 0.000 0.264 50 T C 1.683 176.400 174.700 0.027 0.000 1.160 50 T CA 0.651 62.791 62.100 0.068 0.000 1.075 50 T CB -0.477 68.431 68.868 0.068 0.000 0.921 50 T HN 0.569 nan 8.240 nan 0.000 0.533 51 A N 0.296 123.077 122.820 -0.066 0.000 2.014 51 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 51 A C 0.732 178.261 177.584 -0.091 0.000 1.163 51 A CA -0.069 51.892 52.037 -0.128 0.000 0.652 51 A CB -0.888 17.972 19.000 -0.233 0.000 0.808 51 A HN 0.669 nan 8.150 nan 0.000 0.449 52 Y N 0.095 120.380 120.300 -0.025 0.000 2.721 52 Y HA 0.166 4.716 4.550 -0.000 0.000 0.329 52 Y C 0.796 176.655 175.900 -0.069 0.000 1.211 52 Y CA 0.264 58.339 58.100 -0.042 0.000 1.512 52 Y CB 0.370 38.841 38.460 0.018 0.000 1.249 52 Y HN 0.273 nan 8.280 nan 0.000 0.549 53 A N 7.674 130.526 122.820 0.054 0.000 2.483 53 A HA 0.425 4.745 4.320 -0.000 0.000 0.308 53 A C -2.667 174.904 177.584 -0.021 0.000 1.291 53 A CA -1.846 50.198 52.037 0.012 0.000 0.774 53 A CB 0.225 19.218 19.000 -0.011 0.000 1.134 53 A HN 0.383 nan 8.150 nan 0.000 0.471 54 P HA 0.058 nan 4.420 nan 0.000 0.272 54 P C -0.065 177.125 177.300 -0.184 0.000 1.240 54 P CA -0.155 62.607 63.100 -0.565 0.000 0.791 54 P CB 0.648 31.699 31.700 -1.082 0.000 0.978 55 E N -0.015 119.991 120.200 -0.323 0.000 2.452 55 E HA 0.168 4.518 4.350 -0.000 0.000 0.261 55 E C 1.112 177.521 176.600 -0.317 0.000 0.987 55 E CA 1.142 57.241 56.400 -0.501 0.000 0.926 55 E CB -0.362 29.068 29.700 -0.449 0.000 0.934 55 E HN 0.796 nan 8.360 nan 0.000 0.452 56 G N 2.750 111.352 108.800 -0.330 0.000 2.213 56 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.236 56 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.236 56 G C 0.240 175.094 174.900 -0.076 0.000 0.991 56 G CA 0.159 45.162 45.100 -0.162 0.000 0.629 56 G HN 0.533 nan 8.290 nan 0.000 0.517 57 S N 2.282 117.966 115.700 -0.027 0.000 2.537 57 S HA 0.742 5.212 4.470 -0.000 0.000 0.301 57 S C -2.333 172.372 174.600 0.176 0.000 1.092 57 S CA -0.993 57.248 58.200 0.069 0.000 1.048 57 S CB 2.447 65.692 63.200 0.076 0.000 1.053 57 S HN 0.306 nan 8.310 nan 0.000 0.501 58 P HA 0.359 nan 4.420 nan 0.000 0.281 58 P C -0.786 176.602 177.300 0.146 0.000 1.249 58 P CA -0.517 62.676 63.100 0.155 0.000 0.810 58 P CB 0.504 32.253 31.700 0.083 0.000 1.008 59 I N 1.808 122.457 120.570 0.131 0.000 2.556 59 I HA 0.081 4.250 4.170 -0.000 0.000 0.284 59 I C 0.530 176.685 176.117 0.064 0.000 1.114 59 I CA 0.000 61.333 61.300 0.054 0.000 1.418 59 I CB -0.010 38.006 38.000 0.026 0.000 1.394 59 I HN 0.074 nan 8.210 nan 0.000 0.552 60 L N 7.263 128.532 121.223 0.078 0.000 2.305 60 L HA 0.474 4.814 4.340 -0.000 0.000 0.284 60 L C -0.176 176.698 176.870 0.007 0.000 1.013 60 L CA -0.499 54.369 54.840 0.048 0.000 0.819 60 L CB 1.569 43.665 42.059 0.062 0.000 1.227 60 L HN 0.614 nan 8.230 nan 0.000 0.417 61 M N 5.747 125.303 119.600 -0.074 0.000 2.146 61 M HA 0.344 4.824 4.480 -0.000 0.000 0.352 61 M C -2.234 173.869 176.300 -0.328 0.000 1.343 61 M CA -1.334 53.850 55.300 -0.192 0.000 1.115 61 M CB 1.089 33.605 32.600 -0.140 0.000 1.657 61 M HN 0.220 nan 8.290 nan 0.000 0.471 62 P HA 0.085 nan 4.420 nan 0.000 0.269 62 P C -0.482 176.436 177.300 -0.637 0.000 1.209 62 P CA -0.006 62.609 63.100 -0.807 0.000 0.776 62 P CB 0.663 31.394 31.700 -1.615 0.000 0.876 63 A N 2.351 124.910 122.820 -0.434 0.000 2.119 63 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 63 A C 1.308 178.787 177.584 -0.176 0.000 1.153 63 A CA 1.043 52.947 52.037 -0.222 0.000 0.692 63 A CB -1.336 17.612 19.000 -0.086 0.000 0.799 63 A HN 0.729 nan 8.150 nan 0.000 0.458 64 Y N -2.292 117.936 120.300 -0.121 0.000 2.466 64 Y HA 0.436 4.986 4.550 -0.000 0.000 0.272 64 Y C 0.778 176.610 175.900 -0.113 0.000 1.169 64 Y CA 0.118 58.156 58.100 -0.103 0.000 1.285 64 Y CB -0.874 37.530 38.460 -0.095 0.000 1.078 64 Y HN 0.020 nan 8.280 nan 0.000 0.523 65 T N 0.845 115.266 114.554 -0.222 0.000 2.885 65 T HA 0.702 5.052 4.350 -0.000 0.000 0.285 65 T C 0.331 174.957 174.700 -0.123 0.000 1.019 65 T CA -0.122 61.889 62.100 -0.149 0.000 1.010 65 T CB 1.282 70.000 68.868 -0.251 0.000 1.022 65 T HN 0.429 nan 8.240 nan 0.000 0.466 66 R N 2.430 122.883 120.500 -0.078 0.000 2.659 66 R HA 0.444 4.784 4.340 -0.000 0.000 0.418 66 R C 0.092 176.368 176.300 -0.041 0.000 1.076 66 R CA -0.219 55.847 56.100 -0.055 0.000 1.093 66 R CB -0.791 29.488 30.300 -0.035 0.000 1.400 66 R HN 0.790 nan 8.270 nan 0.000 0.583 67 N N 0.398 119.061 118.700 -0.060 0.000 3.111 67 N HA 0.077 4.817 4.740 -0.000 0.000 0.200 67 N C -1.723 173.731 175.510 -0.094 0.000 1.464 67 N CA -0.297 52.726 53.050 -0.045 0.000 0.758 67 N CB 0.583 39.021 38.487 -0.082 0.000 1.548 67 N HN 0.178 nan 8.380 nan 0.000 0.595 68 L N 3.194 124.420 121.223 0.006 0.000 2.265 68 L HA 0.459 4.798 4.340 -0.000 0.000 0.288 68 L C -0.584 176.425 176.870 0.233 0.000 1.058 68 L CA -0.049 54.816 54.840 0.041 0.000 0.809 68 L CB 0.464 42.534 42.059 0.019 0.000 1.179 68 L HN 0.378 nan 8.230 nan 0.000 0.429 69 H N 3.632 122.721 119.070 0.033 0.000 2.533 69 H HA 0.445 5.001 4.556 -0.001 0.000 0.343 69 H C -0.726 174.627 175.328 0.042 0.000 1.160 69 H CA -1.018 55.039 56.048 0.016 0.000 1.218 69 H CB 1.241 30.956 29.762 -0.077 0.000 1.566 69 H HN 0.667 nan 8.280 nan 0.000 0.522 70 H N 0.521 119.646 119.070 0.091 0.000 2.487 70 H HA 0.344 4.900 4.556 -0.000 0.000 0.333 70 H C -0.845 174.493 175.328 0.017 0.000 1.114 70 H CA -0.678 55.386 56.048 0.028 0.000 1.310 70 H CB 1.209 30.966 29.762 -0.008 0.000 1.462 70 H HN 0.658 nan 8.280 nan 0.000 0.516 71 E N 3.112 123.317 120.200 0.009 0.000 2.279 71 E HA 0.141 4.490 4.350 -0.000 0.000 0.252 71 E C -0.887 175.708 176.600 -0.008 0.000 0.894 71 E CA -0.963 55.418 56.400 -0.032 0.000 0.785 71 E CB 2.446 32.150 29.700 0.007 0.000 1.237 71 E HN 0.360 nan 8.360 nan 0.000 0.418 72 L N 3.681 124.888 121.223 -0.026 0.000 2.360 72 L HA 0.198 4.538 4.340 -0.000 0.000 0.276 72 L C -0.541 176.290 176.870 -0.064 0.000 1.121 72 L CA 0.679 55.489 54.840 -0.050 0.000 0.845 72 L CB 0.187 42.207 42.059 -0.066 0.000 1.143 72 L HN 0.439 nan 8.230 nan 0.000 0.452 73 E N 4.690 124.870 120.200 -0.034 0.000 2.343 73 E HA 0.277 4.627 4.350 -0.000 0.000 0.278 73 E C -1.577 175.039 176.600 0.028 0.000 0.910 73 E CA -1.109 55.300 56.400 0.015 0.000 0.757 73 E CB 2.342 32.071 29.700 0.047 0.000 1.218 73 E HN 0.432 nan 8.360 nan 0.000 0.435 74 L N 1.537 122.798 121.223 0.063 0.000 2.331 74 L HA 0.467 4.807 4.340 -0.000 0.000 0.278 74 L C 0.025 176.955 176.870 0.100 0.000 1.106 74 L CA 0.395 55.273 54.840 0.064 0.000 0.824 74 L CB 0.892 42.976 42.059 0.042 0.000 1.142 74 L HN 0.661 nan 8.230 nan 0.000 0.443 75 G N 4.614 113.486 108.800 0.120 0.000 2.356 75 G HA2 0.566 4.526 3.960 -0.000 0.000 0.322 75 G HA3 0.566 4.526 3.960 -0.000 0.000 0.322 75 G C -1.359 173.627 174.900 0.143 0.000 1.125 75 G CA -0.502 44.669 45.100 0.118 0.000 0.885 75 G HN 0.525 nan 8.290 nan 0.000 0.467 76 V N 2.555 122.508 119.914 0.065 0.000 2.357 76 V HA 0.304 4.424 4.120 -0.000 0.000 0.284 76 V C 0.018 176.021 176.094 -0.151 0.000 1.018 76 V CA -0.667 61.612 62.300 -0.035 0.000 0.841 76 V CB 1.371 33.201 31.823 0.010 0.000 0.991 76 V HN 0.529 nan 8.190 nan 0.000 0.437 77 V N 5.943 125.698 119.914 -0.265 0.000 2.407 77 V HA 0.407 4.527 4.120 -0.000 0.000 0.278 77 V C 0.275 176.257 176.094 -0.187 0.000 1.037 77 V CA -0.667 61.459 62.300 -0.290 0.000 0.900 77 V CB 1.450 33.020 31.823 -0.422 0.000 0.983 77 V HN 0.709 nan 8.190 nan 0.000 0.459 78 M N 3.802 123.324 119.600 -0.130 0.000 2.162 78 M HA 0.297 4.776 4.480 -0.000 0.000 0.356 78 M C 1.287 177.581 176.300 -0.011 0.000 1.303 78 M CA -0.266 55.009 55.300 -0.042 0.000 1.116 78 M CB 0.410 33.007 32.600 -0.005 0.000 1.632 78 M HN 0.760 nan 8.290 nan 0.000 0.469 79 G N 3.740 112.550 108.800 0.017 0.000 2.595 79 G HA2 0.034 3.994 3.960 -0.000 0.000 0.213 79 G HA3 0.034 3.994 3.960 -0.000 0.000 0.213 79 G C 0.461 175.385 174.900 0.040 0.000 1.141 79 G CA 0.063 45.178 45.100 0.025 0.000 0.806 79 G HN 0.673 nan 8.290 nan 0.000 0.530 80 K N -0.702 119.736 120.400 0.064 0.000 2.495 80 K HA 0.581 4.901 4.320 -0.000 0.000 0.268 80 K C -0.811 175.898 176.600 0.182 0.000 1.008 80 K CA -1.136 55.200 56.287 0.080 0.000 0.882 80 K CB 1.651 34.146 32.500 -0.008 0.000 1.443 80 K HN -0.074 nan 8.250 nan 0.000 0.447 81 R N 0.521 121.114 120.500 0.154 0.000 2.502 81 R HA 0.038 4.378 4.340 -0.000 0.000 0.292 81 R C -1.147 175.276 176.300 0.206 0.000 0.998 81 R CA 0.090 56.274 56.100 0.140 0.000 1.056 81 R CB 0.163 30.518 30.300 0.092 0.000 0.939 81 R HN 0.638 nan 8.270 nan 0.000 0.411 82 C N 6.488 125.821 119.300 0.054 0.000 2.356 82 C HA 0.448 4.907 4.460 -0.000 0.000 0.324 82 C C -0.598 174.270 174.990 -0.202 0.000 1.167 82 C CA -0.654 58.252 59.018 -0.187 0.000 1.420 82 C CB 0.056 27.659 27.740 -0.229 0.000 2.036 82 C HN 0.916 nan 8.230 nan 0.000 0.435 83 R N 4.732 125.106 120.500 -0.210 0.000 2.388 83 R HA 0.540 4.880 4.340 -0.000 0.000 0.314 83 R C 0.422 176.623 176.300 -0.165 0.000 0.959 83 R CA 0.510 56.522 56.100 -0.146 0.000 0.851 83 R CB 1.101 31.356 30.300 -0.074 0.000 1.168 83 R HN 1.290 nan 8.270 nan 0.000 0.472 84 A N 2.698 125.419 122.820 -0.166 0.000 2.610 84 A HA -0.169 4.151 4.320 -0.000 0.000 0.299 84 A C 0.078 177.579 177.584 -0.138 0.000 1.487 84 A CA 0.983 52.936 52.037 -0.139 0.000 0.743 84 A CB -2.195 16.746 19.000 -0.099 0.000 1.070 84 A HN 0.721 nan 8.150 nan 0.000 0.439 85 V N -1.918 117.874 119.914 -0.204 0.000 2.567 85 V HA 0.817 4.937 4.120 -0.000 0.000 0.289 85 V C -1.697 174.346 176.094 -0.086 0.000 1.049 85 V CA -2.061 60.123 62.300 -0.194 0.000 0.969 85 V CB 1.151 32.703 31.823 -0.451 0.000 0.995 85 V HN 0.414 nan 8.190 nan 0.000 0.471 86 P HA 0.247 nan 4.420 nan 0.000 0.272 86 P C 0.660 177.991 177.300 0.052 0.000 1.230 86 P CA -0.143 62.974 63.100 0.027 0.000 0.788 86 P CB 0.735 32.460 31.700 0.042 0.000 0.949 87 E N 1.255 121.505 120.200 0.084 0.000 2.097 87 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 87 E C 1.876 178.538 176.600 0.104 0.000 1.000 87 E CA 1.947 58.414 56.400 0.112 0.000 0.804 87 E CB -0.409 29.376 29.700 0.142 0.000 0.740 87 E HN 0.532 nan 8.360 nan 0.000 0.454 88 A N 0.777 123.651 122.820 0.090 0.000 2.015 88 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 88 A C 2.188 179.832 177.584 0.100 0.000 1.163 88 A CA 1.423 53.512 52.037 0.086 0.000 0.646 88 A CB -0.171 18.870 19.000 0.068 0.000 0.806 88 A HN 0.278 nan 8.150 nan 0.000 0.448 89 A N -0.804 122.088 122.820 0.119 0.000 2.147 89 A HA 0.502 4.822 4.320 -0.000 0.000 0.211 89 A C 2.242 179.985 177.584 0.264 0.000 1.160 89 A CA 1.106 53.249 52.037 0.178 0.000 0.781 89 A CB -0.584 18.543 19.000 0.211 0.000 0.842 89 A HN 0.856 nan 8.150 nan 0.000 0.475 90 A N -0.115 122.815 122.820 0.184 0.000 1.948 90 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 90 A C 1.963 179.684 177.584 0.228 0.000 1.177 90 A CA 1.991 54.132 52.037 0.174 0.000 0.636 90 A CB -0.467 18.586 19.000 0.087 0.000 0.815 90 A HN 0.401 nan 8.150 nan 0.000 0.449 91 M N 0.164 119.865 119.600 0.169 0.000 2.557 91 M HA -0.046 4.434 4.480 -0.000 0.000 0.259 91 M C 0.684 177.039 176.300 0.091 0.000 1.086 91 M CA 0.720 56.095 55.300 0.124 0.000 1.096 91 M CB -1.239 31.428 32.600 0.112 0.000 1.424 91 M HN 0.333 nan 8.290 nan 0.000 0.488 92 D N -0.732 119.723 120.400 0.092 0.000 2.269 92 D HA -0.106 4.533 4.640 -0.000 0.000 0.208 92 D C 1.488 177.686 176.300 -0.171 0.000 0.963 92 D CA 1.066 55.028 54.000 -0.063 0.000 0.864 92 D CB -0.239 40.465 40.800 -0.161 0.000 0.936 92 D HN 0.387 nan 8.370 nan 0.000 0.505 93 Y N 0.355 120.651 120.300 -0.007 0.000 2.511 93 Y HA 0.111 4.661 4.550 -0.000 0.000 0.279 93 Y C 0.872 176.749 175.900 -0.039 0.000 1.157 93 Y CA -0.124 57.966 58.100 -0.017 0.000 1.300 93 Y CB 0.269 38.719 38.460 -0.016 0.000 1.052 93 Y HN -0.271 nan 8.280 nan 0.000 0.529 94 V N 0.343 120.294 119.914 0.062 0.000 2.530 94 V HA 0.235 4.355 4.120 -0.000 0.000 0.282 94 V C 1.185 177.240 176.094 -0.065 0.000 1.048 94 V CA 0.487 62.755 62.300 -0.053 0.000 0.997 94 V CB 1.088 32.831 31.823 -0.133 0.000 0.987 94 V HN 0.452 nan 8.190 nan 0.000 0.477 95 G N 2.586 111.351 108.800 -0.059 0.000 2.576 95 G HA2 0.548 4.508 3.960 -0.000 0.000 0.210 95 G HA3 0.548 4.508 3.960 -0.000 0.000 0.210 95 G C 0.505 175.480 174.900 0.125 0.000 1.143 95 G CA 0.738 45.868 45.100 0.051 0.000 0.819 95 G HN 1.110 nan 8.290 nan 0.000 0.534 96 G N -1.594 107.162 108.800 -0.074 0.000 2.474 96 G HA2 0.497 4.457 3.960 -0.000 0.000 0.234 96 G HA3 0.497 4.457 3.960 -0.000 0.000 0.234 96 G C -1.946 172.476 174.900 -0.797 0.000 1.204 96 G CA -0.779 44.050 45.100 -0.451 0.000 0.939 96 G HN 0.110 nan 8.290 nan 0.000 0.491 97 Y N -0.765 119.328 120.300 -0.344 0.000 2.597 97 Y HA 0.753 5.303 4.550 -0.000 0.000 0.340 97 Y C 0.157 175.988 175.900 -0.115 0.000 1.097 97 Y CA -0.317 57.677 58.100 -0.178 0.000 1.037 97 Y CB 2.427 40.800 38.460 -0.145 0.000 1.305 97 Y HN 1.069 nan 8.280 nan 0.000 0.463 98 A N 1.410 124.342 122.820 0.186 0.000 2.549 98 A HA 0.679 4.998 4.320 -0.000 0.000 0.297 98 A C -2.305 175.376 177.584 0.161 0.000 1.061 98 A CA -0.674 51.502 52.037 0.232 0.000 0.690 98 A CB 1.526 20.812 19.000 0.476 0.000 1.287 98 A HN 0.669 nan 8.150 nan 0.000 0.402 99 L N 1.461 122.744 121.223 0.100 0.000 2.331 99 L HA 0.642 4.982 4.340 -0.000 0.000 0.278 99 L C -0.492 176.404 176.870 0.044 0.000 1.106 99 L CA 0.216 55.073 54.840 0.029 0.000 0.824 99 L CB 0.319 42.345 42.059 -0.055 0.000 1.142 99 L HN 0.739 nan 8.230 nan 0.000 0.443 100 C N 4.539 123.852 119.300 0.021 0.000 2.779 100 C HA 0.629 5.089 4.460 -0.000 0.000 0.314 100 C C -0.425 174.534 174.990 -0.051 0.000 1.231 100 C CA -1.195 57.826 59.018 0.004 0.000 1.652 100 C CB 1.730 29.500 27.740 0.050 0.000 2.198 100 C HN 0.703 nan 8.230 nan 0.000 0.483 101 L N 1.676 122.837 121.223 -0.103 0.000 2.333 101 L HA 0.387 4.727 4.340 -0.000 0.000 0.280 101 L C -0.518 176.310 176.870 -0.070 0.000 1.004 101 L CA -0.085 54.703 54.840 -0.088 0.000 0.820 101 L CB 1.122 43.103 42.059 -0.130 0.000 1.247 101 L HN 0.630 nan 8.230 nan 0.000 0.416 102 D N 4.679 125.070 120.400 -0.015 0.000 2.563 102 D HA 0.173 4.812 4.640 -0.000 0.000 0.222 102 D C 0.110 176.418 176.300 0.013 0.000 1.145 102 D CA -0.438 53.570 54.000 0.014 0.000 1.001 102 D CB 0.442 41.300 40.800 0.098 0.000 1.049 102 D HN 0.167 nan 8.370 nan 0.000 0.515 103 M N 1.697 121.275 119.600 -0.036 0.000 2.252 103 M HA 0.126 4.606 4.480 -0.000 0.000 0.348 103 M C 0.027 176.370 176.300 0.072 0.000 1.334 103 M CA 0.554 55.876 55.300 0.036 0.000 1.071 103 M CB 0.301 32.936 32.600 0.058 0.000 1.763 103 M HN 0.158 nan 8.290 nan 0.000 0.452 104 T N 2.539 117.181 114.554 0.147 0.000 2.881 104 T HA 0.572 4.922 4.350 -0.000 0.000 0.291 104 T C -0.170 174.583 174.700 0.087 0.000 0.990 104 T CA -0.720 61.441 62.100 0.103 0.000 0.976 104 T CB 1.517 70.380 68.868 -0.009 0.000 0.970 104 T HN 0.644 nan 8.240 nan 0.000 0.438 105 A N 3.045 125.946 122.820 0.135 0.000 2.671 105 A HA 0.330 4.650 4.320 -0.000 0.000 0.306 105 A C 1.687 179.185 177.584 -0.144 0.000 1.473 105 A CA -0.283 51.737 52.037 -0.028 0.000 1.155 105 A CB -0.167 18.833 19.000 -0.000 0.000 1.123 105 A HN 0.761 nan 8.150 nan 0.000 0.545 106 R N 1.983 122.303 120.500 -0.300 0.000 2.105 106 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 106 R C 1.588 177.728 176.300 -0.268 0.000 1.135 106 R CA 2.468 58.336 56.100 -0.386 0.000 0.967 106 R CB -0.161 29.686 30.300 -0.755 0.000 0.861 106 R HN 0.841 nan 8.270 nan 0.000 0.442 107 D N -0.830 119.446 120.400 -0.207 0.000 2.144 107 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 107 D C 1.717 177.950 176.300 -0.111 0.000 0.978 107 D CA 1.257 55.178 54.000 -0.133 0.000 0.833 107 D CB -0.600 40.146 40.800 -0.090 0.000 0.961 107 D HN 0.190 nan 8.370 nan 0.000 0.470 108 V N 0.670 120.529 119.914 -0.092 0.000 2.427 108 V HA -0.237 3.882 4.120 -0.000 0.000 0.248 108 V C 2.846 178.847 176.094 -0.156 0.000 1.051 108 V CA 1.827 64.081 62.300 -0.077 0.000 1.048 108 V CB -0.885 30.941 31.823 0.005 0.000 0.666 108 V HN 0.240 nan 8.190 nan 0.000 0.456 109 Q N -0.076 119.577 119.800 -0.245 0.000 2.020 109 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 109 Q C 2.083 177.872 176.000 -0.351 0.000 0.982 109 Q CA 2.004 57.545 55.803 -0.437 0.000 0.838 109 Q CB -0.155 28.236 28.738 -0.579 0.000 0.899 109 Q HN 0.595 nan 8.270 nan 0.000 0.423 110 D N 0.353 120.607 120.400 -0.245 0.000 2.149 110 D HA -0.228 4.412 4.640 -0.000 0.000 0.194 110 D C 1.963 178.200 176.300 -0.105 0.000 1.001 110 D CA 2.023 55.929 54.000 -0.156 0.000 0.849 110 D CB -0.330 40.401 40.800 -0.116 0.000 0.939 110 D HN 0.583 nan 8.370 nan 0.000 0.449 111 E N 0.176 120.318 120.200 -0.097 0.000 2.106 111 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 111 E C 2.317 178.893 176.600 -0.040 0.000 0.984 111 E CA 1.291 57.655 56.400 -0.059 0.000 0.806 111 E CB -1.176 28.491 29.700 -0.055 0.000 0.750 111 E HN 0.400 nan 8.360 nan 0.000 0.458 112 C N 0.730 119.994 119.300 -0.060 0.000 2.429 112 C HA -0.033 4.427 4.460 -0.000 0.000 0.277 112 C C 2.715 177.766 174.990 0.102 0.000 1.262 112 C CA 1.074 60.103 59.018 0.019 0.000 1.733 112 C CB -0.497 27.249 27.740 0.010 0.000 2.010 112 C HN 0.636 nan 8.230 nan 0.000 0.483 113 K N 0.935 121.370 120.400 0.059 0.000 2.063 113 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 113 K C 2.322 178.970 176.600 0.079 0.000 1.048 113 K CA 1.416 57.781 56.287 0.130 0.000 0.928 113 K CB -0.220 32.317 32.500 0.062 0.000 0.713 113 K HN 0.300 nan 8.250 nan 0.000 0.442 114 K N 0.631 121.049 120.400 0.031 0.000 2.148 114 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 114 K C 2.137 178.753 176.600 0.027 0.000 1.050 114 K CA 1.173 57.473 56.287 0.021 0.000 0.942 114 K CB 0.047 32.547 32.500 0.001 0.000 0.724 114 K HN 0.076 nan 8.250 nan 0.000 0.446 115 K N -1.807 118.612 120.400 0.032 0.000 2.353 115 K HA 0.263 4.583 4.320 -0.000 0.000 0.195 115 K C 1.108 177.730 176.600 0.037 0.000 1.031 115 K CA 0.464 56.767 56.287 0.026 0.000 1.079 115 K CB 0.749 33.258 32.500 0.015 0.000 0.857 115 K HN 0.639 nan 8.250 nan 0.000 0.535 116 G N 1.540 110.375 108.800 0.060 0.000 2.176 116 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.252 116 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.252 116 G C 0.021 174.959 174.900 0.063 0.000 1.024 116 G CA 0.351 45.488 45.100 0.061 0.000 0.755 116 G HN 0.385 nan 8.290 nan 0.000 0.507 117 L N 0.528 121.804 121.223 0.089 0.000 2.399 117 L HA 0.486 4.826 4.340 -0.000 0.000 0.265 117 L C -1.338 175.620 176.870 0.145 0.000 1.089 117 L CA -2.197 52.694 54.840 0.085 0.000 0.802 117 L CB 0.865 42.961 42.059 0.062 0.000 1.180 117 L HN -0.035 nan 8.230 nan 0.000 0.454 118 P HA -0.021 nan 4.420 nan 0.000 0.271 118 P C -0.395 177.058 177.300 0.255 0.000 1.218 118 P CA -0.271 62.898 63.100 0.114 0.000 0.780 118 P CB 0.431 32.163 31.700 0.054 0.000 0.901 119 W N 0.981 122.247 121.300 -0.057 0.000 3.292 119 W HA 0.008 4.668 4.660 0.000 0.000 0.263 119 W C 1.671 178.146 176.519 -0.072 0.000 1.318 119 W CA 0.293 57.572 57.345 -0.109 0.000 1.663 119 W CB -1.759 27.555 29.460 -0.243 0.000 1.114 119 W HN 0.297 nan 8.180 nan 0.000 0.706 120 T N 0.885 115.545 114.554 0.177 0.000 2.597 120 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 120 T C 1.987 176.786 174.700 0.165 0.000 1.053 120 T CA 1.478 63.662 62.100 0.140 0.000 1.165 120 T CB -0.589 68.337 68.868 0.096 0.000 0.863 120 T HN 0.072 nan 8.240 nan 0.000 0.427 121 L N 0.615 121.905 121.223 0.112 0.000 2.141 121 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 121 L C 3.033 180.107 176.870 0.340 0.000 1.094 121 L CA 1.349 56.272 54.840 0.138 0.000 0.763 121 L CB -0.984 40.940 42.059 -0.224 0.000 0.908 121 L HN 0.309 nan 8.230 nan 0.000 0.437 122 A N -0.787 122.139 122.820 0.178 0.000 2.014 122 A HA -0.095 4.224 4.320 -0.000 0.000 0.218 122 A C 2.161 179.867 177.584 0.203 0.000 1.163 122 A CA 1.173 53.290 52.037 0.134 0.000 0.652 122 A CB 0.028 18.945 19.000 -0.139 0.000 0.808 122 A HN 0.194 nan 8.150 nan 0.000 0.449 123 K N -1.351 119.125 120.400 0.127 0.000 2.491 123 K HA 0.247 4.567 4.320 -0.000 0.000 0.211 123 K C 0.165 176.705 176.600 -0.100 0.000 1.210 123 K CA 0.445 56.719 56.287 -0.021 0.000 1.003 123 K CB 0.948 33.342 32.500 -0.177 0.000 1.009 123 K HN 0.281 nan 8.250 nan 0.000 0.577 124 S N 1.134 116.808 115.700 -0.043 0.000 2.941 124 S HA 0.253 4.723 4.470 -0.000 0.000 0.251 124 S C -0.134 174.455 174.600 -0.019 0.000 1.029 124 S CA -0.719 57.459 58.200 -0.037 0.000 1.062 124 S CB -0.088 63.168 63.200 0.093 0.000 0.977 124 S HN 0.200 nan 8.310 nan 0.000 0.552 125 F N 0.633 120.630 119.950 0.079 0.000 2.375 125 F HA 0.672 5.199 4.527 0.000 0.000 0.317 125 F C 0.612 176.433 175.800 0.036 0.000 1.124 125 F CA -1.131 56.914 58.000 0.074 0.000 1.050 125 F CB -0.853 38.206 39.000 0.097 0.000 1.314 125 F HN -0.240 nan 8.300 nan 0.000 0.511 126 T N 1.146 115.868 114.554 0.280 0.000 2.905 126 T HA 0.305 4.654 4.350 -0.000 0.000 0.299 126 T C 0.739 175.543 174.700 0.173 0.000 1.024 126 T CA 0.972 63.172 62.100 0.166 0.000 1.151 126 T CB 0.197 69.155 68.868 0.151 0.000 0.987 126 T HN 1.531 nan 8.240 nan 0.000 0.535 127 A N 2.619 125.475 122.820 0.060 0.000 2.826 127 A HA -0.208 4.112 4.320 -0.000 0.000 0.274 127 A C 1.698 179.253 177.584 -0.049 0.000 1.443 127 A CA 1.072 53.123 52.037 0.023 0.000 0.833 127 A CB -2.377 16.664 19.000 0.069 0.000 1.023 127 A HN 1.357 nan 8.150 nan 0.000 0.600 128 S N -2.711 112.849 115.700 -0.233 0.000 2.593 128 S HA 0.287 4.757 4.470 -0.000 0.000 0.217 128 S C 0.603 175.019 174.600 -0.307 0.000 0.966 128 S CA 0.547 58.450 58.200 -0.496 0.000 0.914 128 S CB -0.079 62.339 63.200 -1.302 0.000 0.776 128 S HN 1.627 nan 8.310 nan 0.000 0.523 129 C N 3.972 123.137 119.300 -0.225 0.000 3.445 129 C HA 0.504 4.964 4.460 -0.000 0.000 0.213 129 C C -2.804 172.097 174.990 -0.148 0.000 1.319 129 C CA -2.496 56.418 59.018 -0.174 0.000 1.402 129 C CB -0.062 27.558 27.740 -0.200 0.000 1.819 129 C HN 0.362 nan 8.230 nan 0.000 0.491 130 P HA 0.188 nan 4.420 nan 0.000 0.267 130 P C -0.547 176.574 177.300 -0.299 0.000 1.200 130 P CA 0.709 63.447 63.100 -0.603 0.000 0.772 130 P CB 1.270 32.079 31.700 -1.485 0.000 0.855 131 V N 1.703 121.562 119.914 -0.093 0.000 2.891 131 V HA 0.346 4.466 4.120 -0.000 0.000 0.304 131 V C 0.088 176.171 176.094 -0.019 0.000 1.171 131 V CA -0.427 61.877 62.300 0.007 0.000 0.943 131 V CB 2.199 34.058 31.823 0.059 0.000 1.037 131 V HN 0.821 nan 8.190 nan 0.000 0.427 132 S N 5.862 121.597 115.700 0.059 0.000 2.641 132 S HA 0.784 5.254 4.470 -0.000 0.000 0.261 132 S C 0.614 175.239 174.600 0.042 0.000 1.257 132 S CA 0.099 58.321 58.200 0.035 0.000 0.983 132 S CB 1.203 64.442 63.200 0.065 0.000 0.990 132 S HN 2.126 nan 8.310 nan 0.000 0.572 133 A N 0.320 123.197 122.820 0.096 0.000 2.536 133 A HA 0.347 4.667 4.320 -0.000 0.000 0.234 133 A C -0.080 177.762 177.584 0.430 0.000 1.076 133 A CA -0.346 51.863 52.037 0.287 0.000 0.769 133 A CB -0.645 18.483 19.000 0.212 0.000 1.020 133 A HN 0.867 nan 8.150 nan 0.000 0.508 134 F N 2.201 122.414 119.950 0.439 0.000 2.495 134 F HA 0.427 4.954 4.527 -0.000 0.000 0.365 134 F C -0.020 175.921 175.800 0.234 0.000 1.090 134 F CA -0.017 58.222 58.000 0.398 0.000 1.235 134 F CB 0.706 39.947 39.000 0.401 0.000 1.119 134 F HN 0.222 nan 8.300 nan 0.000 0.562 135 V N 8.567 128.150 119.914 -0.552 0.000 2.313 135 V HA 0.291 4.411 4.120 -0.000 0.000 0.278 135 V C -2.105 173.491 176.094 -0.829 0.000 1.017 135 V CA -1.983 60.055 62.300 -0.436 0.000 0.823 135 V CB 0.861 32.598 31.823 -0.143 0.000 1.010 135 V HN 0.658 nan 8.190 nan 0.000 0.443 136 P HA 0.014 nan 4.420 nan 0.000 0.266 136 P C 0.789 178.028 177.300 -0.101 0.000 1.193 136 P CA -0.084 62.849 63.100 -0.279 0.000 0.770 136 P CB 0.605 32.338 31.700 0.055 0.000 0.836 137 K N 2.461 122.849 120.400 -0.020 0.000 2.362 137 K HA -0.153 4.167 4.320 -0.000 0.000 0.200 137 K C 0.692 177.352 176.600 0.100 0.000 1.046 137 K CA 1.486 57.832 56.287 0.098 0.000 0.952 137 K CB -0.121 32.397 32.500 0.029 0.000 0.753 137 K HN 0.165 nan 8.250 nan 0.000 0.466 138 E N 1.519 121.755 120.200 0.061 0.000 2.204 138 E HA -0.067 4.282 4.350 -0.000 0.000 0.194 138 E C 1.495 178.121 176.600 0.044 0.000 0.989 138 E CA 1.142 57.574 56.400 0.052 0.000 0.824 138 E CB 0.074 29.803 29.700 0.049 0.000 0.756 138 E HN 0.363 nan 8.360 nan 0.000 0.477 139 K N -0.121 120.301 120.400 0.036 0.000 2.296 139 K HA 0.080 4.400 4.320 -0.000 0.000 0.200 139 K C 0.183 176.791 176.600 0.013 0.000 1.048 139 K CA 0.577 56.878 56.287 0.022 0.000 0.966 139 K CB 0.330 32.835 32.500 0.008 0.000 0.754 139 K HN 0.160 nan 8.250 nan 0.000 0.466 140 I N 2.852 123.438 120.570 0.026 0.000 2.460 140 I HA 0.097 4.267 4.170 -0.000 0.000 0.277 140 I C -1.739 174.388 176.117 0.017 0.000 1.057 140 I CA -1.772 59.514 61.300 -0.023 0.000 1.179 140 I CB 1.578 39.480 38.000 -0.164 0.000 1.329 140 I HN -0.132 nan 8.210 nan 0.000 0.478 141 P HA -0.070 nan 4.420 nan 0.000 0.221 141 P C 0.101 177.418 177.300 0.029 0.000 1.150 141 P CA 1.252 64.371 63.100 0.032 0.000 0.800 141 P CB 0.418 32.134 31.700 0.027 0.000 0.787 142 D N -0.656 119.740 120.400 -0.005 0.000 2.602 142 D HA 0.168 4.808 4.640 -0.000 0.000 0.245 142 D C -2.095 174.139 176.300 -0.110 0.000 1.325 142 D CA -2.075 51.920 54.000 -0.009 0.000 0.952 142 D CB 1.727 42.547 40.800 0.034 0.000 1.317 142 D HN -0.083 nan 8.370 nan 0.000 0.577 143 P HA -0.011 nan 4.420 nan 0.000 0.241 143 P C 0.534 177.609 177.300 -0.375 0.000 1.191 143 P CA 0.413 63.250 63.100 -0.439 0.000 0.771 143 P CB 0.310 31.661 31.700 -0.581 0.000 0.929 144 H N -0.154 118.892 119.070 -0.039 0.000 2.526 144 H HA 0.247 4.803 4.556 -0.000 0.000 0.274 144 H C 0.780 176.106 175.328 -0.004 0.000 0.999 144 H CA 0.262 56.302 56.048 -0.013 0.000 1.157 144 H CB 0.449 30.210 29.762 -0.001 0.000 1.407 144 H HN 0.197 nan 8.280 nan 0.000 0.568 145 K N 1.051 121.486 120.400 0.058 0.000 2.758 145 K HA 0.273 4.593 4.320 -0.000 0.000 0.208 145 K C -0.159 176.459 176.600 0.031 0.000 1.091 145 K CA -0.023 56.294 56.287 0.050 0.000 1.059 145 K CB 1.148 33.673 32.500 0.042 0.000 0.801 145 K HN 0.098 nan 8.250 nan 0.000 0.470 146 L N 0.414 121.648 121.223 0.018 0.000 2.358 146 L HA 0.396 4.736 4.340 -0.000 0.000 0.268 146 L C 0.037 176.952 176.870 0.075 0.000 1.032 146 L CA -0.821 54.030 54.840 0.019 0.000 0.805 146 L CB 1.457 43.485 42.059 -0.052 0.000 1.253 146 L HN -0.247 nan 8.230 nan 0.000 0.452 147 K N 2.472 122.936 120.400 0.107 0.000 2.463 147 K HA 0.654 4.974 4.320 -0.000 0.000 0.255 147 K C -1.017 175.651 176.600 0.113 0.000 0.942 147 K CA -0.433 55.956 56.287 0.169 0.000 0.814 147 K CB 1.227 33.908 32.500 0.301 0.000 1.122 147 K HN 0.498 nan 8.250 nan 0.000 0.425 148 L N 4.063 125.326 121.223 0.066 0.000 2.334 148 L HA 0.809 5.149 4.340 -0.000 0.000 0.273 148 L C -0.028 176.861 176.870 0.033 0.000 1.013 148 L CA -0.960 53.846 54.840 -0.055 0.000 0.816 148 L CB 1.479 43.489 42.059 -0.081 0.000 1.278 148 L HN 0.788 nan 8.230 nan 0.000 0.431 149 W N 2.679 123.886 121.300 -0.154 0.000 3.137 149 W HA 0.768 5.428 4.660 -0.001 0.000 0.324 149 W C -2.414 174.063 176.519 -0.070 0.000 1.253 149 W CA -0.999 56.277 57.345 -0.114 0.000 1.183 149 W CB 1.802 31.160 29.460 -0.169 0.000 1.424 149 W HN 0.500 nan 8.180 nan 0.000 0.566 150 L N 2.043 123.444 121.223 0.296 0.000 2.513 150 L HA 0.555 4.895 4.340 -0.000 0.000 0.261 150 L C -1.364 175.642 176.870 0.226 0.000 0.945 150 L CA -0.429 54.503 54.840 0.153 0.000 0.848 150 L CB 2.289 44.375 42.059 0.045 0.000 1.334 150 L HN 0.541 nan 8.230 nan 0.000 0.407 151 K N 3.659 124.181 120.400 0.204 0.000 2.259 151 K HA 0.692 5.012 4.320 -0.000 0.000 0.252 151 K C -1.441 175.155 176.600 -0.007 0.000 0.936 151 K CA -0.829 55.527 56.287 0.114 0.000 0.810 151 K CB 2.702 35.301 32.500 0.167 0.000 1.143 151 K HN 0.320 nan 8.250 nan 0.000 0.427 152 V N 4.089 123.968 119.914 -0.059 0.000 2.334 152 V HA 0.156 4.276 4.120 -0.000 0.000 0.281 152 V C -0.199 175.877 176.094 -0.029 0.000 1.016 152 V CA -0.888 61.360 62.300 -0.086 0.000 0.832 152 V CB 0.692 32.423 31.823 -0.153 0.000 0.999 152 V HN 0.887 nan 8.190 nan 0.000 0.439 153 N N 4.162 122.856 118.700 -0.011 0.000 2.754 153 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 153 N C 1.105 176.619 175.510 0.006 0.000 1.093 153 N CA 1.275 54.325 53.050 -0.000 0.000 0.699 153 N CB -1.269 37.215 38.487 -0.006 0.000 1.016 153 N HN 1.488 nan 8.380 nan 0.000 0.552 154 G N -1.406 107.405 108.800 0.018 0.000 2.176 154 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.253 154 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.253 154 G C -0.303 174.604 174.900 0.010 0.000 0.979 154 G CA 0.927 46.037 45.100 0.017 0.000 0.641 154 G HN 1.225 nan 8.290 nan 0.000 0.530 155 E N 0.316 120.522 120.200 0.011 0.000 2.171 155 E HA 0.723 5.073 4.350 -0.000 0.000 0.271 155 E C -0.058 176.557 176.600 0.024 0.000 0.916 155 E CA -0.960 55.445 56.400 0.009 0.000 0.774 155 E CB 1.849 31.550 29.700 0.003 0.000 1.128 155 E HN 1.101 nan 8.360 nan 0.000 0.403 156 L N 3.511 124.750 121.223 0.027 0.000 2.462 156 L HA 0.342 4.682 4.340 -0.000 0.000 0.272 156 L C 1.192 178.097 176.870 0.060 0.000 1.166 156 L CA 0.529 55.403 54.840 0.056 0.000 0.880 156 L CB 0.251 42.332 42.059 0.037 0.000 1.142 156 L HN 0.730 nan 8.230 nan 0.000 0.473 157 R N 2.388 122.940 120.500 0.086 0.000 2.428 157 R HA 0.255 4.595 4.340 -0.000 0.000 0.193 157 R C -0.280 176.093 176.300 0.122 0.000 0.852 157 R CA 0.130 56.289 56.100 0.099 0.000 1.055 157 R CB 0.376 30.742 30.300 0.110 0.000 1.343 157 R HN 0.624 nan 8.270 nan 0.000 0.655 158 Q N 1.041 120.925 119.800 0.140 0.000 2.331 158 Q HA 0.379 4.718 4.340 -0.000 0.000 0.267 158 Q C -1.160 174.900 176.000 0.099 0.000 1.006 158 Q CA -0.147 55.712 55.803 0.094 0.000 0.818 158 Q CB 2.684 31.472 28.738 0.083 0.000 1.276 158 Q HN 0.011 nan 8.270 nan 0.000 0.450 159 E N 0.558 120.798 120.200 0.067 0.000 2.256 159 E HA 0.689 5.039 4.350 -0.000 0.000 0.268 159 E C -1.049 175.570 176.600 0.032 0.000 0.877 159 E CA -0.588 55.864 56.400 0.087 0.000 0.757 159 E CB 2.176 31.942 29.700 0.110 0.000 1.183 159 E HN 0.716 nan 8.360 nan 0.000 0.418 160 G N 0.739 109.556 108.800 0.028 0.000 2.690 160 G HA2 0.442 4.402 3.960 -0.000 0.000 0.291 160 G HA3 0.442 4.402 3.960 -0.000 0.000 0.291 160 G C -1.316 173.644 174.900 0.100 0.000 1.403 160 G CA -0.397 44.713 45.100 0.017 0.000 0.864 160 G HN 0.232 nan 8.290 nan 0.000 0.480 161 E N -0.381 119.919 120.200 0.167 0.000 2.187 161 E HA 0.462 4.812 4.350 -0.000 0.000 0.268 161 E C 1.296 178.058 176.600 0.270 0.000 0.896 161 E CA -0.096 56.411 56.400 0.178 0.000 0.766 161 E CB 1.586 31.367 29.700 0.135 0.000 1.142 161 E HN 0.857 nan 8.360 nan 0.000 0.408 162 T N -1.603 113.085 114.554 0.223 0.000 3.051 162 T HA -0.180 4.169 4.350 -0.000 0.000 0.269 162 T C 1.805 176.605 174.700 0.166 0.000 1.127 162 T CA 1.159 63.394 62.100 0.225 0.000 1.107 162 T CB -0.275 68.671 68.868 0.129 0.000 0.898 162 T HN 0.407 nan 8.240 nan 0.000 0.517 163 S N 2.301 118.081 115.700 0.132 0.000 2.423 163 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 163 S C 2.052 176.656 174.600 0.007 0.000 1.014 163 S CA 0.835 59.080 58.200 0.076 0.000 0.965 163 S CB -0.757 62.480 63.200 0.062 0.000 0.785 163 S HN 0.742 nan 8.310 nan 0.000 0.495 164 S N 0.619 116.334 115.700 0.026 0.000 2.671 164 S HA 0.339 4.809 4.470 -0.000 0.000 0.220 164 S C 0.443 174.919 174.600 -0.207 0.000 0.951 164 S CA -0.540 57.645 58.200 -0.025 0.000 0.932 164 S CB -0.756 62.497 63.200 0.089 0.000 0.777 164 S HN 0.420 nan 8.310 nan 0.000 0.508 165 M N 1.036 120.436 119.600 -0.332 0.000 2.245 165 M HA 0.267 4.747 4.480 -0.000 0.000 0.344 165 M C 1.012 177.110 176.300 -0.336 0.000 1.170 165 M CA 0.022 55.004 55.300 -0.529 0.000 1.135 165 M CB 0.502 32.903 32.600 -0.333 0.000 1.574 165 M HN 0.197 nan 8.290 nan 0.000 0.452 166 I N 1.244 121.585 120.570 -0.381 0.000 2.193 166 I HA -0.092 4.078 4.170 -0.000 0.000 0.240 166 I C 0.234 176.048 176.117 -0.505 0.000 1.084 166 I CA 0.996 62.002 61.300 -0.489 0.000 1.365 166 I CB 0.052 37.635 38.000 -0.695 0.000 1.064 166 I HN 0.436 nan 8.210 nan 0.000 0.410 167 F N 1.063 120.986 119.950 -0.045 0.000 2.420 167 F HA 0.276 4.803 4.527 -0.000 0.000 0.342 167 F C 0.910 176.753 175.800 0.071 0.000 1.113 167 F CA -1.100 56.935 58.000 0.059 0.000 1.059 167 F CB 1.091 40.183 39.000 0.154 0.000 1.128 167 F HN -0.098 nan 8.300 nan 0.000 0.475 168 S N 2.777 118.638 115.700 0.268 0.000 2.592 168 S HA 0.307 4.777 4.470 -0.000 0.000 0.271 168 S C 1.098 175.904 174.600 0.344 0.000 1.326 168 S CA -0.713 57.619 58.200 0.218 0.000 1.024 168 S CB 0.856 64.089 63.200 0.055 0.000 0.921 168 S HN 0.652 nan 8.310 nan 0.000 0.527 169 I N 1.704 122.532 120.570 0.430 0.000 2.208 169 I HA -0.092 4.078 4.170 -0.000 0.000 0.245 169 I C -0.811 175.426 176.117 0.200 0.000 1.097 169 I CA 1.072 62.520 61.300 0.246 0.000 1.363 169 I CB -1.352 36.732 38.000 0.140 0.000 1.051 169 I HN 0.538 nan 8.210 nan 0.000 0.413 170 P HA -0.233 nan 4.420 nan 0.000 0.215 170 P C 1.596 179.004 177.300 0.180 0.000 1.153 170 P CA 1.524 64.733 63.100 0.182 0.000 0.853 170 P CB -0.180 31.632 31.700 0.186 0.000 0.788 171 Y N 0.218 120.578 120.300 0.100 0.000 2.242 171 Y HA -0.127 4.422 4.550 -0.000 0.000 0.291 171 Y C 2.050 177.991 175.900 0.068 0.000 1.137 171 Y CA 1.138 59.285 58.100 0.079 0.000 1.181 171 Y CB -1.016 37.495 38.460 0.085 0.000 0.989 171 Y HN -0.168 nan 8.280 nan 0.000 0.527 172 I N -0.413 120.098 120.570 -0.100 0.000 2.202 172 I HA -0.316 3.853 4.170 -0.000 0.000 0.242 172 I C 2.294 178.327 176.117 -0.140 0.000 1.091 172 I CA 1.508 62.686 61.300 -0.204 0.000 1.368 172 I CB -0.402 37.574 38.000 -0.040 0.000 1.058 172 I HN 0.182 nan 8.210 nan 0.000 0.410 173 I N 0.017 120.551 120.570 -0.061 0.000 2.163 173 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 173 I C 2.819 178.872 176.117 -0.107 0.000 1.085 173 I CA 1.668 62.929 61.300 -0.065 0.000 1.347 173 I CB -0.428 37.560 38.000 -0.020 0.000 1.044 173 I HN 0.235 nan 8.210 nan 0.000 0.408 174 S N 0.040 115.687 115.700 -0.088 0.000 2.353 174 S HA -0.286 4.184 4.470 -0.000 0.000 0.222 174 S C 2.185 176.704 174.600 -0.134 0.000 1.035 174 S CA 1.538 59.685 58.200 -0.088 0.000 1.025 174 S CB -0.552 62.655 63.200 0.012 0.000 0.902 174 S HN 0.469 nan 8.310 nan 0.000 0.440 175 Y N 2.163 122.244 120.300 -0.365 0.000 2.081 175 Y HA -0.183 4.366 4.550 -0.000 0.000 0.280 175 Y C 2.528 178.261 175.900 -0.279 0.000 1.163 175 Y CA 2.377 60.230 58.100 -0.411 0.000 1.135 175 Y CB -0.815 37.172 38.460 -0.790 0.000 0.970 175 Y HN 0.208 nan 8.280 nan 0.000 0.498 176 V N -0.245 119.557 119.914 -0.186 0.000 2.548 176 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 176 V C 2.201 178.158 176.094 -0.230 0.000 1.055 176 V CA 2.277 64.444 62.300 -0.222 0.000 1.065 176 V CB -1.058 30.701 31.823 -0.107 0.000 0.681 176 V HN 0.614 nan 8.190 nan 0.000 0.462 177 S N -0.039 115.540 115.700 -0.201 0.000 2.419 177 S HA -0.176 4.294 4.470 -0.000 0.000 0.233 177 S C 1.953 176.436 174.600 -0.195 0.000 1.016 177 S CA 1.529 59.616 58.200 -0.189 0.000 0.974 177 S CB -0.652 62.423 63.200 -0.208 0.000 0.786 177 S HN 0.728 nan 8.310 nan 0.000 0.492 178 K N 0.284 120.544 120.400 -0.233 0.000 2.366 178 K HA 0.286 4.606 4.320 -0.000 0.000 0.198 178 K C 1.499 177.956 176.600 -0.240 0.000 1.044 178 K CA 0.871 57.026 56.287 -0.220 0.000 0.973 178 K CB -0.099 32.267 32.500 -0.222 0.000 0.767 178 K HN 0.500 nan 8.250 nan 0.000 0.475 179 I N -0.358 120.039 120.570 -0.288 0.000 3.300 179 I HA 0.080 4.250 4.170 -0.000 0.000 0.279 179 I C 0.455 176.470 176.117 -0.169 0.000 1.172 179 I CA 0.303 61.454 61.300 -0.249 0.000 1.431 179 I CB 0.660 38.461 38.000 -0.333 0.000 1.240 179 I HN -0.097 nan 8.210 nan 0.000 0.453 180 I N 0.661 121.133 120.570 -0.163 0.000 2.468 180 I HA 0.174 4.344 4.170 -0.000 0.000 0.285 180 I C -0.408 175.644 176.117 -0.108 0.000 1.039 180 I CA -0.367 60.864 61.300 -0.116 0.000 1.074 180 I CB 2.024 39.961 38.000 -0.106 0.000 1.228 180 I HN -0.100 nan 8.210 nan 0.000 0.436 181 T N 7.078 121.581 114.554 -0.086 0.000 2.928 181 T HA 0.294 4.644 4.350 -0.000 0.000 0.305 181 T C -0.050 174.617 174.700 -0.056 0.000 1.035 181 T CA 0.180 62.236 62.100 -0.073 0.000 1.145 181 T CB 0.148 68.986 68.868 -0.052 0.000 0.963 181 T HN 0.247 nan 8.240 nan 0.000 0.545 182 L N 3.820 125.011 121.223 -0.054 0.000 2.296 182 L HA 0.407 4.747 4.340 -0.000 0.000 0.286 182 L C 0.712 177.587 176.870 0.008 0.000 1.023 182 L CA -0.873 53.949 54.840 -0.030 0.000 0.812 182 L CB 1.163 43.196 42.059 -0.044 0.000 1.223 182 L HN 0.522 nan 8.230 nan 0.000 0.421 183 E N 2.372 122.590 120.200 0.031 0.000 2.318 183 E HA 0.092 4.442 4.350 -0.000 0.000 0.265 183 E C -0.290 176.364 176.600 0.090 0.000 1.069 183 E CA -0.560 55.881 56.400 0.068 0.000 0.893 183 E CB 1.123 30.875 29.700 0.088 0.000 1.076 183 E HN 0.563 nan 8.360 nan 0.000 0.414 184 E N 0.071 120.348 120.200 0.128 0.000 2.465 184 E HA 0.026 4.376 4.350 -0.000 0.000 0.260 184 E C 0.567 177.311 176.600 0.240 0.000 0.980 184 E CA 0.761 57.262 56.400 0.168 0.000 0.927 184 E CB 0.049 29.855 29.700 0.177 0.000 0.934 184 E HN 0.696 nan 8.360 nan 0.000 0.459 185 G N 3.687 112.527 108.800 0.067 0.000 2.195 185 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.246 185 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.246 185 G C -0.210 174.602 174.900 -0.147 0.000 0.984 185 G CA 0.186 45.139 45.100 -0.246 0.000 0.633 185 G HN 0.680 nan 8.290 nan 0.000 0.525 186 D N 0.152 120.533 120.400 -0.032 0.000 2.362 186 D HA 0.577 5.217 4.640 -0.000 0.000 0.242 186 D C 0.487 176.763 176.300 -0.040 0.000 1.132 186 D CA 0.137 54.138 54.000 0.000 0.000 0.907 186 D CB 1.479 42.281 40.800 0.003 0.000 1.195 186 D HN 0.381 nan 8.370 nan 0.000 0.429 187 I N 1.180 121.755 120.570 0.009 0.000 2.785 187 I HA 0.405 4.575 4.170 -0.000 0.000 0.302 187 I C -1.033 175.068 176.117 -0.027 0.000 1.069 187 I CA -0.883 60.409 61.300 -0.013 0.000 1.045 187 I CB 1.497 39.561 38.000 0.107 0.000 1.236 187 I HN 0.183 nan 8.210 nan 0.000 0.429 188 I N 7.323 127.873 120.570 -0.033 0.000 2.410 188 I HA 0.310 4.479 4.170 -0.000 0.000 0.286 188 I C -0.662 175.444 176.117 -0.018 0.000 1.009 188 I CA -0.618 60.654 61.300 -0.047 0.000 1.111 188 I CB 1.587 39.562 38.000 -0.042 0.000 1.262 188 I HN 0.301 nan 8.210 nan 0.000 0.443 189 L N 5.785 126.980 121.223 -0.047 0.000 2.319 189 L HA 0.244 4.583 4.340 -0.000 0.000 0.280 189 L C 1.154 178.035 176.870 0.017 0.000 1.099 189 L CA -0.145 54.691 54.840 -0.007 0.000 0.828 189 L CB 1.005 43.043 42.059 -0.035 0.000 1.150 189 L HN 0.689 nan 8.230 nan 0.000 0.442 190 T N -1.167 113.437 114.554 0.083 0.000 3.223 190 T HA 0.450 4.800 4.350 -0.000 0.000 0.259 190 T C 0.679 175.510 174.700 0.219 0.000 1.015 190 T CA 0.020 62.195 62.100 0.125 0.000 0.908 190 T CB 0.087 69.035 68.868 0.133 0.000 1.054 190 T HN 0.975 nan 8.240 nan 0.000 0.567 191 G N 0.266 109.198 108.800 0.219 0.000 2.663 191 G HA2 0.085 4.045 3.960 -0.000 0.000 0.686 191 G HA3 0.085 4.045 3.960 -0.000 0.000 0.686 191 G C -0.579 174.495 174.900 0.289 0.000 1.288 191 G CA -0.506 44.778 45.100 0.306 0.000 0.836 191 G HN 0.602 nan 8.290 nan 0.000 0.584 192 T N 2.447 117.087 114.554 0.144 0.000 2.856 192 T HA 0.798 5.148 4.350 -0.000 0.000 0.283 192 T C -1.869 172.505 174.700 -0.544 0.000 1.008 192 T CA -0.893 61.101 62.100 -0.177 0.000 0.997 192 T CB 1.892 70.716 68.868 -0.073 0.000 0.992 192 T HN 0.604 nan 8.240 nan 0.000 0.454 193 P HA 0.352 nan 4.420 nan 0.000 0.297 193 P C -0.321 176.832 177.300 -0.246 0.000 1.303 193 P CA -0.361 62.316 63.100 -0.705 0.000 0.753 193 P CB 0.223 31.559 31.700 -0.607 0.000 1.281 194 K N -1.445 118.883 120.400 -0.120 0.000 2.180 194 K HA 0.453 4.773 4.320 -0.000 0.000 0.251 194 K C 1.160 177.724 176.600 -0.061 0.000 1.014 194 K CA 0.085 56.336 56.287 -0.059 0.000 0.913 194 K CB -1.416 31.075 32.500 -0.015 0.000 1.008 194 K HN 0.975 nan 8.250 nan 0.000 0.490 195 G N -1.045 107.722 108.800 -0.055 0.000 2.131 195 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.201 195 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.201 195 G C 0.127 174.954 174.900 -0.121 0.000 1.000 195 G CA -0.047 45.026 45.100 -0.045 0.000 0.680 195 G HN 1.113 nan 8.290 nan 0.000 0.514 196 V N 0.353 120.143 119.914 -0.207 0.000 2.673 196 V HA 0.573 4.693 4.120 -0.000 0.000 0.303 196 V C 1.158 176.963 176.094 -0.483 0.000 1.046 196 V CA 1.464 63.519 62.300 -0.409 0.000 1.126 196 V CB 1.210 32.896 31.823 -0.228 0.000 0.934 196 V HN 1.331 nan 8.190 nan 0.000 0.487 197 G N 5.818 114.150 108.800 -0.780 0.000 2.550 197 G HA2 0.594 4.554 3.960 -0.000 0.000 0.293 197 G HA3 0.594 4.554 3.960 -0.000 0.000 0.293 197 G C -3.366 171.234 174.900 -0.500 0.000 1.402 197 G CA -0.846 43.853 45.100 -0.669 0.000 0.784 197 G HN 0.493 nan 8.290 nan 0.000 0.482 198 P HA 0.511 nan 4.420 nan 0.000 0.276 198 P C -0.360 177.024 177.300 0.141 0.000 1.252 198 P CA -0.353 62.806 63.100 0.099 0.000 0.802 198 P CB 1.677 33.444 31.700 0.112 0.000 1.035 199 V N -4.732 115.267 119.914 0.141 0.000 2.971 199 V HA 0.919 5.039 4.120 -0.000 0.000 0.309 199 V C -0.470 175.653 176.094 0.049 0.000 1.130 199 V CA -1.060 61.283 62.300 0.072 0.000 0.964 199 V CB 0.927 32.785 31.823 0.059 0.000 1.029 199 V HN 0.774 nan 8.190 nan 0.000 0.427 200 K N 0.978 121.392 120.400 0.024 0.000 2.346 200 K HA 0.783 5.103 4.320 -0.000 0.000 0.238 200 K C -0.039 176.562 176.600 0.003 0.000 1.039 200 K CA -0.315 55.978 56.287 0.009 0.000 0.861 200 K CB 1.107 33.611 32.500 0.006 0.000 1.278 200 K HN 1.216 nan 8.250 nan 0.000 0.460 201 E N 1.041 121.237 120.200 -0.006 0.000 2.502 201 E HA -0.054 4.296 4.350 -0.000 0.000 0.261 201 E C -0.425 176.175 176.600 0.000 0.000 0.974 201 E CA 0.915 57.311 56.400 -0.006 0.000 0.936 201 E CB 0.016 29.709 29.700 -0.013 0.000 0.926 201 E HN 0.673 nan 8.360 nan 0.000 0.459 202 N N 1.650 120.353 118.700 0.004 0.000 2.965 202 N HA -0.179 4.560 4.740 -0.000 0.000 0.232 202 N C -1.043 174.472 175.510 0.008 0.000 0.913 202 N CA 1.289 54.343 53.050 0.006 0.000 0.981 202 N CB -1.191 37.298 38.487 0.003 0.000 1.077 202 N HN 0.547 nan 8.380 nan 0.000 0.589 203 D N 1.469 121.874 120.400 0.008 0.000 2.399 203 D HA 0.186 4.826 4.640 -0.000 0.000 0.241 203 D C 0.392 176.699 176.300 0.013 0.000 1.133 203 D CA 0.593 54.596 54.000 0.005 0.000 0.890 203 D CB 0.622 41.421 40.800 -0.002 0.000 1.201 203 D HN 0.119 nan 8.370 nan 0.000 0.432 204 E N 1.182 121.387 120.200 0.009 0.000 2.176 204 E HA 0.386 4.736 4.350 -0.000 0.000 0.267 204 E C -0.807 175.803 176.600 0.017 0.000 0.893 204 E CA -0.701 55.712 56.400 0.023 0.000 0.761 204 E CB 1.066 30.777 29.700 0.018 0.000 1.133 204 E HN 0.290 nan 8.360 nan 0.000 0.409 205 I N 3.410 124.005 120.570 0.043 0.000 2.339 205 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 205 I C 0.075 176.235 176.117 0.072 0.000 0.994 205 I CA -0.173 61.143 61.300 0.026 0.000 1.191 205 I CB 1.484 39.488 38.000 0.006 0.000 1.343 205 I HN 0.380 nan 8.210 nan 0.000 0.458 206 E N 5.148 125.393 120.200 0.073 0.000 2.171 206 E HA 0.820 5.169 4.350 -0.000 0.000 0.271 206 E C -1.141 175.455 176.600 -0.008 0.000 0.916 206 E CA -0.703 55.759 56.400 0.103 0.000 0.774 206 E CB 1.897 31.736 29.700 0.232 0.000 1.128 206 E HN 0.716 nan 8.360 nan 0.000 0.403 207 A N 2.284 124.910 122.820 -0.324 0.000 2.594 207 A HA 0.927 5.247 4.320 -0.000 0.000 0.291 207 A C -0.716 176.100 177.584 -1.280 0.000 1.105 207 A CA -0.123 51.392 52.037 -0.869 0.000 0.694 207 A CB 2.117 20.867 19.000 -0.416 0.000 1.291 207 A HN 0.661 nan 8.150 nan 0.000 0.410 208 G N -0.815 106.913 108.800 -1.787 0.000 2.506 208 G HA2 0.552 4.512 3.960 -0.000 0.000 0.292 208 G HA3 0.552 4.512 3.960 -0.000 0.000 0.292 208 G C -1.727 172.672 174.900 -0.836 0.000 1.425 208 G CA -0.583 43.831 45.100 -1.144 0.000 0.788 208 G HN 0.785 nan 8.290 nan 0.000 0.490 209 I N 1.742 122.131 120.570 -0.301 0.000 2.330 209 I HA 0.267 4.436 4.170 -0.000 0.000 0.289 209 I C -0.097 176.079 176.117 0.099 0.000 1.001 209 I CA -1.012 60.221 61.300 -0.112 0.000 1.193 209 I CB 1.322 39.280 38.000 -0.071 0.000 1.345 209 I HN 0.376 nan 8.210 nan 0.000 0.461 210 H N 5.141 124.379 119.070 0.281 0.000 3.125 210 H HA 0.003 4.558 4.556 -0.000 0.000 0.310 210 H C 1.289 176.694 175.328 0.130 0.000 0.980 210 H CA 1.299 57.498 56.048 0.252 0.000 1.422 210 H CB 0.567 30.439 29.762 0.183 0.000 1.432 210 H HN 0.985 nan 8.280 nan 0.000 0.577 211 G N 2.775 111.725 108.800 0.250 0.000 2.179 211 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 211 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 211 G C 0.687 175.646 174.900 0.098 0.000 0.977 211 G CA 0.563 45.746 45.100 0.139 0.000 0.641 211 G HN 0.586 nan 8.290 nan 0.000 0.533 212 L N -2.505 118.778 121.223 0.100 0.000 2.437 212 L HA 0.625 4.964 4.340 -0.000 0.000 0.188 212 L C 0.508 177.411 176.870 0.054 0.000 1.123 212 L CA 0.345 55.219 54.840 0.056 0.000 0.981 212 L CB 0.973 43.045 42.059 0.022 0.000 1.935 212 L HN 0.178 nan 8.230 nan 0.000 0.494 213 V N -0.327 119.619 119.914 0.053 0.000 3.120 213 V HA 0.670 4.789 4.120 -0.000 0.000 0.303 213 V C -1.563 174.541 176.094 0.017 0.000 1.238 213 V CA -0.318 62.002 62.300 0.034 0.000 1.008 213 V CB 2.524 34.353 31.823 0.011 0.000 1.064 213 V HN 0.327 nan 8.190 nan 0.000 0.434 214 S N 4.959 120.669 115.700 0.017 0.000 2.618 214 S HA 0.933 5.403 4.470 -0.000 0.000 0.277 214 S C -0.889 173.685 174.600 -0.043 0.000 1.138 214 S CA -0.863 57.328 58.200 -0.017 0.000 0.844 214 S CB 2.060 65.352 63.200 0.152 0.000 1.127 214 S HN 1.265 nan 8.310 nan 0.000 0.474 215 M N -0.488 119.064 119.600 -0.079 0.000 2.490 215 M HA 0.653 5.132 4.480 -0.000 0.000 0.286 215 M C -1.925 174.315 176.300 -0.099 0.000 1.185 215 M CA -0.448 54.794 55.300 -0.098 0.000 0.912 215 M CB 1.999 34.589 32.600 -0.017 0.000 1.744 215 M HN 0.484 nan 8.290 nan 0.000 0.494 216 T N 2.257 116.658 114.554 -0.255 0.000 2.863 216 T HA 0.841 5.191 4.350 -0.000 0.000 0.285 216 T C -1.563 172.844 174.700 -0.488 0.000 1.009 216 T CA -0.266 61.714 62.100 -0.201 0.000 0.989 216 T CB 1.213 70.001 68.868 -0.133 0.000 1.004 216 T HN 0.527 nan 8.240 nan 0.000 0.455 217 F N 1.126 121.050 119.950 -0.044 0.000 2.601 217 F HA 0.563 5.089 4.527 -0.001 0.000 0.309 217 F C 0.024 175.807 175.800 -0.029 0.000 1.089 217 F CA -1.066 56.909 58.000 -0.042 0.000 0.940 217 F CB 2.258 41.229 39.000 -0.047 0.000 1.273 217 F HN 0.217 nan 8.300 nan 0.000 0.450 218 K N 2.227 122.732 120.400 0.176 0.000 2.413 218 K HA 0.628 4.948 4.320 -0.000 0.000 0.257 218 K C -1.306 175.350 176.600 0.093 0.000 0.946 218 K CA -0.615 55.728 56.287 0.093 0.000 0.823 218 K CB 1.691 34.218 32.500 0.046 0.000 1.109 218 K HN 0.476 nan 8.250 nan 0.000 0.427 219 V N 3.620 123.572 119.914 0.063 0.000 2.655 219 V HA 0.103 4.223 4.120 -0.000 0.000 0.300 219 V C 0.102 176.213 176.094 0.029 0.000 1.044 219 V CA 0.446 62.772 62.300 0.043 0.000 1.095 219 V CB 0.822 32.662 31.823 0.028 0.000 0.952 219 V HN 0.853 nan 8.190 nan 0.000 0.485 220 E N 1.841 122.054 120.200 0.022 0.000 2.392 220 E HA 0.619 4.969 4.350 -0.000 0.000 0.279 220 E C -0.561 176.037 176.600 -0.004 0.000 0.964 220 E CA -0.715 55.693 56.400 0.013 0.000 0.777 220 E CB 1.840 31.555 29.700 0.025 0.000 1.249 220 E HN 0.663 nan 8.360 nan 0.000 0.449 221 K N 1.614 122.007 120.400 -0.012 0.000 2.118 221 K HA 0.541 4.861 4.320 -0.000 0.000 0.264 221 K C -2.622 173.971 176.600 -0.013 0.000 1.000 221 K CA -1.438 54.834 56.287 -0.025 0.000 0.929 221 K CB -0.249 32.233 32.500 -0.029 0.000 1.021 221 K HN 0.224 nan 8.250 nan 0.000 0.463 222 P HA 0.147 nan 4.420 nan 0.000 0.269 222 P C -0.859 176.441 177.300 -0.000 0.000 1.215 222 P CA -0.209 62.889 63.100 -0.003 0.000 0.780 222 P CB 0.449 32.145 31.700 -0.006 0.000 0.898 223 E N 0.381 120.586 120.200 0.008 0.000 2.136 223 E HA 0.324 4.673 4.350 -0.000 0.000 0.246 223 E C -0.010 176.596 176.600 0.010 0.000 1.017 223 E CA -0.307 56.097 56.400 0.008 0.000 0.883 223 E CB -0.249 29.457 29.700 0.011 0.000 1.199 223 E HN 0.556 nan 8.360 nan 0.000 0.447 224 Y N 0.000 120.304 120.300 0.007 0.000 2.660 224 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 224 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 224 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 224 Y HN 0.000 nan 8.280 nan 0.000 0.758