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 1eba_1_A DATA FIRST_RESID 10 DATA SEQUENCE KFESKAALLA ARGPEELLcF TERLEDLVcF WEEAASAGVG PGNYSFSYQL DATA SEQUENCE EDEPWKLcRL HQAPTARGAV RFWcSLPTAD TSSFVPLELR VTAASGAPRY DATA SEQUENCE HRVIHINEVV LLDAPVGLVA RLADESGHVV LRWLPPPETP MTSHIRYEVD DATA SEQUENCE VSAGXXXGSV QRVEILEGRT ECVLSNLRGR TRYTFAVRAR MAEPSFGGFW DATA SEQUENCE SAWSEPVSLL TPSDL 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.648 176.600 0.079 0.000 0.988 10 K CA 0.000 56.321 56.287 0.057 0.000 0.838 10 K CB 0.000 32.528 32.500 0.046 0.000 1.064 11 F N 3.275 123.215 119.950 -0.015 0.000 2.095 11 F HA -0.078 4.450 4.527 0.002 0.000 0.298 11 F C 2.003 177.796 175.800 -0.011 0.000 1.104 11 F CA 2.500 60.491 58.000 -0.015 0.000 1.232 11 F CB -0.037 38.951 39.000 -0.020 0.000 0.987 11 F HN 0.251 nan 8.300 nan 0.000 0.475 12 E N -0.166 120.236 120.200 0.338 0.000 2.153 12 E HA -0.162 4.190 4.350 0.002 0.000 0.194 12 E C 2.179 178.822 176.600 0.073 0.000 0.988 12 E CA 1.512 58.041 56.400 0.217 0.000 0.811 12 E CB -0.152 29.639 29.700 0.152 0.000 0.746 12 E HN 0.446 nan 8.360 nan 0.000 0.466 13 S N 0.659 116.382 115.700 0.038 0.000 2.354 13 S HA -0.178 4.294 4.470 0.002 0.000 0.219 13 S C 1.748 176.322 174.600 -0.043 0.000 1.035 13 S CA 1.372 59.569 58.200 -0.004 0.000 1.037 13 S CB -0.310 62.885 63.200 -0.009 0.000 0.956 13 S HN 0.254 nan 8.310 nan 0.000 0.428 14 K N 1.631 121.975 120.400 -0.094 0.000 2.209 14 K HA 0.019 4.340 4.320 0.002 0.000 0.204 14 K C 2.387 178.889 176.600 -0.164 0.000 1.048 14 K CA 1.027 57.227 56.287 -0.145 0.000 0.940 14 K CB -0.390 31.979 32.500 -0.218 0.000 0.729 14 K HN 0.370 nan 8.250 nan 0.000 0.451 15 A N 1.806 124.522 122.820 -0.174 0.000 1.933 15 A HA -0.122 4.200 4.320 0.002 0.000 0.218 15 A C 2.420 179.984 177.584 -0.033 0.000 1.175 15 A CA 1.836 53.809 52.037 -0.107 0.000 0.628 15 A CB -0.546 18.474 19.000 0.033 0.000 0.814 15 A HN 0.330 nan 8.150 nan 0.000 0.444 16 A N -0.596 122.215 122.820 -0.016 0.000 1.873 16 A HA 0.023 4.344 4.320 0.002 0.000 0.215 16 A C 1.987 179.564 177.584 -0.012 0.000 1.186 16 A CA 1.601 53.636 52.037 -0.003 0.000 0.616 16 A CB -0.604 18.396 19.000 0.001 0.000 0.823 16 A HN 0.388 nan 8.150 nan 0.000 0.442 17 L N -0.471 120.735 121.223 -0.028 0.000 2.043 17 L HA -0.174 4.167 4.340 0.002 0.000 0.212 17 L C 2.162 179.019 176.870 -0.022 0.000 1.075 17 L CA 1.313 56.137 54.840 -0.026 0.000 0.752 17 L CB -0.570 41.466 42.059 -0.039 0.000 0.891 17 L HN 0.274 nan 8.230 nan 0.000 0.432 18 L N -1.417 119.787 121.223 -0.033 0.000 2.492 18 L HA 0.170 4.511 4.340 0.002 0.000 0.223 18 L C 1.581 178.446 176.870 -0.008 0.000 1.132 18 L CA 0.540 55.365 54.840 -0.025 0.000 0.850 18 L CB -1.686 40.348 42.059 -0.042 0.000 0.966 18 L HN 0.200 nan 8.230 nan 0.000 0.454 19 A N 0.338 123.157 122.820 -0.001 0.000 2.377 19 A HA 0.402 4.723 4.320 0.002 0.000 0.274 19 A C 0.440 178.034 177.584 0.017 0.000 1.178 19 A CA 0.571 52.615 52.037 0.013 0.000 0.836 19 A CB 0.010 19.022 19.000 0.020 0.000 1.111 19 A HN 0.321 nan 8.150 nan 0.000 0.517 20 A N 0.020 122.855 122.820 0.024 0.000 2.353 20 A HA 0.649 4.971 4.320 0.002 0.000 0.299 20 A C -0.147 177.457 177.584 0.033 0.000 1.089 20 A CA -0.844 51.209 52.037 0.027 0.000 0.736 20 A CB 0.777 19.793 19.000 0.026 0.000 1.195 20 A HN 0.833 nan 8.150 nan 0.000 0.447 21 R N 1.508 122.030 120.500 0.037 0.000 2.596 21 R HA 0.787 5.129 4.340 0.002 0.000 0.267 21 R C 0.871 177.199 176.300 0.046 0.000 1.026 21 R CA 0.047 56.173 56.100 0.044 0.000 1.087 21 R CB 0.561 30.892 30.300 0.052 0.000 1.132 21 R HN 0.642 nan 8.270 nan 0.000 0.531 22 G N 0.252 109.081 108.800 0.049 0.000 3.271 22 G HA2 0.469 4.430 3.960 0.002 0.000 0.174 22 G HA3 0.469 4.430 3.960 0.002 0.000 0.174 22 G C -1.872 173.063 174.900 0.059 0.000 1.385 22 G CA -0.858 44.271 45.100 0.049 0.000 0.979 22 G HN 0.472 nan 8.290 nan 0.000 0.610 23 P HA 0.356 nan 4.420 nan 0.000 0.277 23 P C -0.660 176.695 177.300 0.092 0.000 1.240 23 P CA -0.293 62.852 63.100 0.074 0.000 0.798 23 P CB 1.022 32.761 31.700 0.066 0.000 0.979 24 E N 1.136 121.414 120.200 0.130 0.000 2.398 24 E HA 0.154 4.506 4.350 0.002 0.000 0.263 24 E C 0.011 176.698 176.600 0.145 0.000 1.046 24 E CA 0.161 56.664 56.400 0.171 0.000 0.908 24 E CB 0.506 30.375 29.700 0.281 0.000 0.963 24 E HN 0.370 nan 8.360 nan 0.000 0.431 25 E N 1.322 121.539 120.200 0.030 0.000 2.367 25 E HA 0.200 4.551 4.350 0.002 0.000 0.273 25 E C -1.104 175.256 176.600 -0.401 0.000 0.903 25 E CA -0.871 55.449 56.400 -0.134 0.000 0.764 25 E CB 1.833 31.484 29.700 -0.082 0.000 1.252 25 E HN 0.295 nan 8.360 nan 0.000 0.446 26 L N 4.990 125.805 121.223 -0.680 0.000 2.385 26 L HA 0.301 4.642 4.340 0.002 0.000 0.285 26 L C -0.998 175.686 176.870 -0.311 0.000 1.125 26 L CA 0.050 54.500 54.840 -0.650 0.000 0.890 26 L CB -0.511 41.098 42.059 -0.751 0.000 1.251 26 L HN 0.423 nan 8.230 nan 0.000 0.445 27 L N 4.786 125.772 121.223 -0.394 0.000 2.312 27 L HA 0.451 4.792 4.340 0.002 0.000 0.281 27 L C -0.253 176.547 176.870 -0.116 0.000 1.070 27 L CA -0.434 54.213 54.840 -0.322 0.000 0.805 27 L CB 1.588 43.301 42.059 -0.578 0.000 1.174 27 L HN 0.577 nan 8.230 nan 0.000 0.434 28 c N 2.733 121.390 118.600 0.094 0.000 2.898 28 c HA 0.851 5.422 4.570 0.002 0.000 0.304 28 c C -0.593 173.691 174.090 0.323 0.000 1.237 28 c CA -0.852 55.588 56.329 0.185 0.000 1.529 28 c CB 1.575 44.168 42.510 0.138 0.000 2.021 28 c HN 0.745 nan 8.230 nan 0.000 0.474 29 F N -0.580 119.436 119.950 0.109 0.000 2.719 29 F HA 0.717 5.246 4.527 0.002 0.000 0.309 29 F C -0.901 174.934 175.800 0.059 0.000 1.138 29 F CA -0.511 57.547 58.000 0.095 0.000 0.943 29 F CB 1.202 40.225 39.000 0.037 0.000 1.304 29 F HN 0.497 nan 8.300 nan 0.000 0.445 30 T N 0.474 115.180 114.554 0.253 0.000 2.861 30 T HA 0.418 4.770 4.350 0.002 0.000 0.287 30 T C -0.089 174.738 174.700 0.212 0.000 1.003 30 T CA -0.277 61.885 62.100 0.103 0.000 0.977 30 T CB 1.710 70.606 68.868 0.048 0.000 0.996 30 T HN 0.863 nan 8.240 nan 0.000 0.448 31 E N 2.980 123.269 120.200 0.147 0.000 2.166 31 E HA 0.196 4.547 4.350 0.002 0.000 0.192 31 E C 0.421 177.047 176.600 0.043 0.000 0.967 31 E CA 0.217 56.696 56.400 0.132 0.000 0.840 31 E CB 0.595 30.370 29.700 0.125 0.000 0.795 31 E HN 0.462 nan 8.360 nan 0.000 0.470 32 R N 0.464 120.974 120.500 0.016 0.000 2.744 32 R HA 0.378 4.719 4.340 0.002 0.000 0.279 32 R C -0.199 176.090 176.300 -0.019 0.000 0.977 32 R CA -0.522 55.571 56.100 -0.012 0.000 0.906 32 R CB 1.468 31.764 30.300 -0.006 0.000 1.197 32 R HN -0.065 nan 8.270 nan 0.000 0.463 33 L N 2.464 123.666 121.223 -0.034 0.000 2.933 33 L HA 0.011 4.352 4.340 0.002 0.000 0.258 33 L C 0.698 177.561 176.870 -0.011 0.000 1.253 33 L CA 0.896 55.722 54.840 -0.023 0.000 1.096 33 L CB -0.709 41.338 42.059 -0.021 0.000 1.432 33 L HN 0.701 nan 8.230 nan 0.000 0.418 34 E N -0.807 119.385 120.200 -0.013 0.000 3.067 34 E HA 0.172 4.524 4.350 0.002 0.000 0.188 34 E C -0.950 175.638 176.600 -0.021 0.000 0.964 34 E CA -0.391 56.003 56.400 -0.010 0.000 1.286 34 E CB 0.337 30.037 29.700 -0.001 0.000 1.051 34 E HN 0.452 nan 8.360 nan 0.000 0.465 35 D N 0.127 120.506 120.400 -0.035 0.000 2.615 35 D HA 0.633 5.275 4.640 0.002 0.000 0.267 35 D C -1.199 175.048 176.300 -0.087 0.000 1.236 35 D CA -0.807 53.158 54.000 -0.059 0.000 0.839 35 D CB 1.840 42.602 40.800 -0.063 0.000 1.380 35 D HN 0.051 nan 8.370 nan 0.000 0.433 36 L N -0.038 121.106 121.223 -0.132 0.000 2.705 36 L HA 0.589 4.930 4.340 0.002 0.000 0.260 36 L C -2.100 174.634 176.870 -0.228 0.000 0.921 36 L CA -0.385 54.353 54.840 -0.170 0.000 0.948 36 L CB 2.095 44.087 42.059 -0.111 0.000 1.427 36 L HN 0.547 nan 8.230 nan 0.000 0.432 37 V N 4.027 123.710 119.914 -0.385 0.000 2.483 37 V HA 0.587 4.708 4.120 0.002 0.000 0.297 37 V C -0.505 175.488 176.094 -0.169 0.000 1.027 37 V CA -0.504 61.595 62.300 -0.336 0.000 0.855 37 V CB 1.672 33.143 31.823 -0.586 0.000 0.995 37 V HN 0.886 nan 8.190 nan 0.000 0.424 38 c N 5.656 124.288 118.600 0.054 0.000 2.435 38 c HA 0.981 5.553 4.570 0.002 0.000 0.333 38 c C -0.330 174.033 174.090 0.456 0.000 1.202 38 c CA -0.704 55.771 56.329 0.244 0.000 1.830 38 c CB 0.827 43.533 42.510 0.327 0.000 2.326 38 c HN 0.908 nan 8.230 nan 0.000 0.507 39 F N 0.273 120.385 119.950 0.271 0.000 2.817 39 F HA 0.874 5.402 4.527 0.002 0.000 0.317 39 F C -1.516 174.519 175.800 0.393 0.000 1.168 39 F CA -1.409 56.777 58.000 0.311 0.000 0.911 39 F CB 0.538 39.664 39.000 0.210 0.000 1.337 39 F HN 0.772 nan 8.300 nan 0.000 0.464 40 W N 0.029 121.419 121.300 0.150 0.000 2.989 40 W HA 0.809 5.470 4.660 0.002 0.000 0.344 40 W C -2.475 174.178 176.519 0.223 0.000 1.233 40 W CA -0.969 56.376 57.345 0.000 0.000 1.187 40 W CB 1.103 30.569 29.460 0.010 0.000 1.443 40 W HN 0.796 nan 8.180 nan 0.000 0.573 41 E N 1.229 121.619 120.200 0.316 0.000 2.343 41 E HA 0.519 4.871 4.350 0.002 0.000 0.270 41 E C -0.962 175.800 176.600 0.270 0.000 0.895 41 E CA -1.075 55.398 56.400 0.121 0.000 0.767 41 E CB 3.060 32.835 29.700 0.124 0.000 1.248 41 E HN 0.512 nan 8.360 nan 0.000 0.440 42 E N 0.117 120.398 120.200 0.135 0.000 2.454 42 E HA 0.712 5.063 4.350 0.002 0.000 0.279 42 E C -1.298 175.369 176.600 0.111 0.000 1.029 42 E CA -1.263 55.266 56.400 0.215 0.000 0.831 42 E CB 0.921 30.859 29.700 0.397 0.000 1.405 42 E HN 0.432 nan 8.360 nan 0.000 0.463 43 A N 0.688 123.587 122.820 0.132 0.000 2.332 43 A HA 0.665 4.986 4.320 0.002 0.000 0.258 43 A C 0.440 178.089 177.584 0.108 0.000 1.087 43 A CA 0.132 52.226 52.037 0.094 0.000 0.802 43 A CB 0.286 19.340 19.000 0.091 0.000 1.042 43 A HN 0.763 nan 8.150 nan 0.000 0.489 44 A N 0.393 123.259 122.820 0.077 0.000 2.409 44 A HA 0.565 4.886 4.320 0.002 0.000 0.246 44 A C 0.455 178.104 177.584 0.108 0.000 1.099 44 A CA 0.487 52.577 52.037 0.087 0.000 0.789 44 A CB 0.031 19.065 19.000 0.056 0.000 1.053 44 A HN 1.497 nan 8.150 nan 0.000 0.503 45 S N -0.760 115.007 115.700 0.111 0.000 2.240 45 S HA 0.437 4.908 4.470 0.002 0.000 0.281 45 S C -0.342 174.312 174.600 0.091 0.000 0.842 45 S CA -0.231 58.029 58.200 0.100 0.000 0.942 45 S CB 0.401 63.674 63.200 0.122 0.000 1.241 45 S HN 1.754 nan 8.310 nan 0.000 0.407 46 A N 1.371 124.230 122.820 0.065 0.000 2.561 46 A HA 0.516 4.837 4.320 0.002 0.000 0.234 46 A C 1.607 179.221 177.584 0.049 0.000 1.055 46 A CA 1.123 53.192 52.037 0.054 0.000 0.756 46 A CB -0.614 18.409 19.000 0.039 0.000 0.986 46 A HN 2.324 nan 8.150 nan 0.000 0.505 47 G N 0.233 109.059 108.800 0.043 0.000 2.176 47 G HA2 -0.153 3.809 3.960 0.002 0.000 0.253 47 G HA3 -0.153 3.809 3.960 0.002 0.000 0.253 47 G C 0.146 175.061 174.900 0.026 0.000 0.979 47 G CA 0.203 45.319 45.100 0.026 0.000 0.641 47 G HN 1.585 nan 8.290 nan 0.000 0.530 48 V N 1.663 121.616 119.914 0.066 0.000 2.277 48 V HA 0.705 4.827 4.120 0.002 0.000 0.269 48 V C 0.953 177.137 176.094 0.150 0.000 1.036 48 V CA 0.161 62.515 62.300 0.090 0.000 0.821 48 V CB 0.775 32.702 31.823 0.174 0.000 1.052 48 V HN 0.730 nan 8.190 nan 0.000 0.462 49 G N 4.761 113.601 108.800 0.066 0.000 2.667 49 G HA2 0.582 4.543 3.960 0.002 0.000 0.310 49 G HA3 0.582 4.543 3.960 0.002 0.000 0.310 49 G C -1.517 173.388 174.900 0.008 0.000 1.259 49 G CA -1.188 43.972 45.100 0.099 0.000 1.019 49 G HN 0.413 nan 8.290 nan 0.000 0.496 50 P HA -0.089 nan 4.420 nan 0.000 0.221 50 P C 1.737 178.982 177.300 -0.092 0.000 1.145 50 P CA 1.496 64.539 63.100 -0.095 0.000 0.795 50 P CB 0.023 31.685 31.700 -0.063 0.000 0.775 51 G N 0.206 108.956 108.800 -0.084 0.000 2.470 51 G HA2 -0.225 3.737 3.960 0.002 0.000 0.220 51 G HA3 -0.225 3.737 3.960 0.002 0.000 0.220 51 G C 1.332 176.151 174.900 -0.134 0.000 1.121 51 G CA 0.380 45.428 45.100 -0.086 0.000 0.766 51 G HN 0.286 nan 8.290 nan 0.000 0.553 52 N N -0.875 117.678 118.700 -0.243 0.000 2.512 52 N HA 0.060 4.801 4.740 0.002 0.000 0.183 52 N C -0.530 174.639 175.510 -0.567 0.000 1.073 52 N CA 0.521 53.304 53.050 -0.445 0.000 0.911 52 N CB 0.023 38.114 38.487 -0.660 0.000 0.964 52 N HN 0.411 nan 8.380 nan 0.000 0.447 53 Y N -0.996 119.262 120.300 -0.069 0.000 2.485 53 Y HA 0.519 5.070 4.550 0.002 0.000 0.345 53 Y C -0.234 175.693 175.900 0.045 0.000 0.998 53 Y CA -1.274 56.828 58.100 0.004 0.000 1.059 53 Y CB 1.768 40.284 38.460 0.093 0.000 1.234 53 Y HN -0.324 nan 8.280 nan 0.000 0.461 54 S N 2.951 118.791 115.700 0.234 0.000 2.566 54 S HA 0.336 4.807 4.470 0.002 0.000 0.324 54 S C -1.389 173.358 174.600 0.245 0.000 1.081 54 S CA -0.554 57.754 58.200 0.180 0.000 1.105 54 S CB 0.075 63.319 63.200 0.073 0.000 0.981 54 S HN 0.474 nan 8.310 nan 0.000 0.464 55 F N 4.923 124.973 119.950 0.166 0.000 2.303 55 F HA 0.454 4.982 4.527 0.002 0.000 0.368 55 F C 0.483 176.434 175.800 0.251 0.000 1.105 55 F CA -0.668 57.459 58.000 0.212 0.000 1.153 55 F CB 0.110 39.252 39.000 0.237 0.000 1.362 55 F HN 0.490 nan 8.300 nan 0.000 0.511 56 S N 5.384 121.210 115.700 0.209 0.000 2.638 56 S HA 0.765 5.237 4.470 0.002 0.000 0.298 56 S C -1.231 173.657 174.600 0.480 0.000 1.111 56 S CA -0.492 57.924 58.200 0.360 0.000 1.027 56 S CB 1.762 65.093 63.200 0.218 0.000 1.064 56 S HN 0.647 nan 8.310 nan 0.000 0.525 57 Y N -0.812 119.705 120.300 0.362 0.000 2.362 57 Y HA 0.630 5.182 4.550 0.002 0.000 0.326 57 Y C -0.792 174.931 175.900 -0.296 0.000 1.083 57 Y CA -1.063 57.084 58.100 0.077 0.000 1.073 57 Y CB 0.633 39.158 38.460 0.109 0.000 1.211 57 Y HN 0.840 nan 8.280 nan 0.000 0.433 58 Q N 3.184 122.374 119.800 -1.016 0.000 2.221 58 Q HA 0.741 5.082 4.340 0.002 0.000 0.242 58 Q C -1.906 173.786 176.000 -0.514 0.000 0.940 58 Q CA -1.075 53.988 55.803 -1.233 0.000 0.896 58 Q CB 1.679 29.217 28.738 -2.000 0.000 1.226 58 Q HN 0.896 nan 8.270 nan 0.000 0.463 59 L N 2.857 123.860 121.223 -0.366 0.000 2.680 59 L HA 0.262 4.604 4.340 0.002 0.000 0.260 59 L C -1.307 175.476 176.870 -0.146 0.000 0.975 59 L CA 0.190 54.927 54.840 -0.171 0.000 0.920 59 L CB 1.311 43.353 42.059 -0.028 0.000 1.234 59 L HN 0.995 nan 8.230 nan 0.000 0.429 60 E N 3.848 123.964 120.200 -0.140 0.000 2.230 60 E HA -0.284 4.067 4.350 0.002 0.000 0.206 60 E C 0.038 176.586 176.600 -0.087 0.000 1.309 60 E CA 1.074 57.416 56.400 -0.096 0.000 0.697 60 E CB -0.622 29.040 29.700 -0.064 0.000 1.146 60 E HN 0.959 nan 8.360 nan 0.000 0.363 61 D N -1.309 119.025 120.400 -0.109 0.000 2.792 61 D HA -0.172 4.470 4.640 0.002 0.000 0.192 61 D C -0.046 176.203 176.300 -0.084 0.000 1.007 61 D CA 1.731 55.682 54.000 -0.081 0.000 1.020 61 D CB -0.654 40.119 40.800 -0.045 0.000 1.089 61 D HN 0.679 nan 8.370 nan 0.000 0.438 62 E N 1.128 121.263 120.200 -0.108 0.000 2.371 62 E HA 0.268 4.620 4.350 0.002 0.000 0.257 62 E C -2.085 174.431 176.600 -0.140 0.000 1.134 62 E CA -1.144 55.199 56.400 -0.096 0.000 0.919 62 E CB 0.672 30.322 29.700 -0.084 0.000 1.025 62 E HN 0.107 nan 8.360 nan 0.000 0.438 63 P HA -0.065 nan 4.420 nan 0.000 0.272 63 P C -0.905 176.323 177.300 -0.119 0.000 1.223 63 P CA -0.048 63.022 63.100 -0.050 0.000 0.784 63 P CB 0.414 32.114 31.700 0.000 0.000 0.923 64 W N 2.316 123.535 121.300 -0.134 0.000 2.148 64 W HA 0.179 4.841 4.660 0.003 0.000 0.347 64 W C 1.022 177.384 176.519 -0.263 0.000 1.288 64 W CA 0.556 57.781 57.345 -0.200 0.000 1.252 64 W CB 0.217 29.597 29.460 -0.133 0.000 1.156 64 W HN 0.267 nan 8.180 nan 0.000 0.580 65 K N 1.569 121.841 120.400 -0.212 0.000 2.509 65 K HA 0.506 4.827 4.320 0.002 0.000 0.266 65 K C -1.264 175.267 176.600 -0.116 0.000 0.987 65 K CA -1.255 54.878 56.287 -0.257 0.000 0.868 65 K CB 2.050 34.277 32.500 -0.456 0.000 1.421 65 K HN 0.116 nan 8.250 nan 0.000 0.444 66 L N 0.886 122.155 121.223 0.076 0.000 2.352 66 L HA 0.511 4.853 4.340 0.002 0.000 0.269 66 L C -0.826 176.267 176.870 0.372 0.000 1.034 66 L CA -0.512 54.466 54.840 0.230 0.000 0.806 66 L CB 1.668 43.808 42.059 0.134 0.000 1.244 66 L HN 0.774 nan 8.230 nan 0.000 0.447 67 c N 3.849 122.679 118.600 0.385 0.000 2.431 67 c HA 0.409 4.981 4.570 0.002 0.000 0.321 67 c C 0.232 174.352 174.090 0.052 0.000 1.202 67 c CA -0.892 55.573 56.329 0.227 0.000 1.398 67 c CB 1.350 43.950 42.510 0.151 0.000 2.047 67 c HN 0.913 nan 8.230 nan 0.000 0.465 68 R N 4.998 125.458 120.500 -0.067 0.000 2.404 68 R HA 0.383 4.724 4.340 0.002 0.000 0.315 68 R C -0.699 175.318 176.300 -0.471 0.000 1.032 68 R CA 0.020 55.989 56.100 -0.219 0.000 0.992 68 R CB 0.247 30.412 30.300 -0.226 0.000 0.959 68 R HN 0.777 nan 8.270 nan 0.000 0.428 69 L N 4.884 125.869 121.223 -0.396 0.000 2.326 69 L HA 0.277 4.618 4.340 0.002 0.000 0.278 69 L C -0.115 176.333 176.870 -0.704 0.000 1.092 69 L CA -0.420 54.139 54.840 -0.468 0.000 0.810 69 L CB 1.091 43.053 42.059 -0.163 0.000 1.153 69 L HN 0.747 nan 8.230 nan 0.000 0.439 70 H N 1.026 119.692 119.070 -0.674 0.000 2.676 70 H HA 0.510 5.068 4.556 0.002 0.000 0.352 70 H C -0.844 174.261 175.328 -0.371 0.000 1.193 70 H CA -0.677 54.965 56.048 -0.678 0.000 1.243 70 H CB 1.462 30.451 29.762 -1.289 0.000 1.751 70 H HN 0.432 nan 8.280 nan 0.000 0.567 71 Q N 0.762 120.578 119.800 0.026 0.000 2.337 71 Q HA 0.733 5.075 4.340 0.002 0.000 0.270 71 Q C -1.779 174.295 176.000 0.125 0.000 1.043 71 Q CA -1.099 54.773 55.803 0.115 0.000 0.794 71 Q CB 1.980 30.840 28.738 0.203 0.000 1.281 71 Q HN 0.794 nan 8.270 nan 0.000 0.446 72 A N 4.221 127.096 122.820 0.092 0.000 2.498 72 A HA 0.839 5.160 4.320 0.002 0.000 0.298 72 A C -2.769 174.802 177.584 -0.021 0.000 1.075 72 A CA -1.364 50.729 52.037 0.093 0.000 0.714 72 A CB 1.763 20.874 19.000 0.185 0.000 1.299 72 A HN 0.604 nan 8.150 nan 0.000 0.407 73 P HA 0.462 nan 4.420 nan 0.000 0.278 73 P C -0.480 176.790 177.300 -0.050 0.000 1.258 73 P CA 0.060 63.137 63.100 -0.038 0.000 0.811 73 P CB 1.418 33.106 31.700 -0.019 0.000 1.063 74 T N -3.473 111.053 114.554 -0.047 0.000 2.893 74 T HA 0.535 4.887 4.350 0.002 0.000 0.293 74 T C 1.142 175.823 174.700 -0.031 0.000 1.027 74 T CA -0.380 61.694 62.100 -0.045 0.000 0.988 74 T CB 1.418 70.261 68.868 -0.042 0.000 1.043 74 T HN 0.326 nan 8.240 nan 0.000 0.461 75 A N 2.339 125.140 122.820 -0.031 0.000 2.042 75 A HA -0.131 4.190 4.320 0.002 0.000 0.222 75 A C 2.061 179.634 177.584 -0.018 0.000 1.167 75 A CA 1.609 53.631 52.037 -0.025 0.000 0.649 75 A CB -0.732 18.252 19.000 -0.027 0.000 0.809 75 A HN 0.931 nan 8.150 nan 0.000 0.457 76 R N -1.432 119.060 120.500 -0.014 0.000 2.356 76 R HA 0.395 4.736 4.340 0.002 0.000 0.234 76 R C 1.084 177.383 176.300 -0.003 0.000 0.929 76 R CA 0.492 56.587 56.100 -0.007 0.000 1.084 76 R CB -0.560 29.740 30.300 0.000 0.000 1.105 76 R HN 0.661 nan 8.270 nan 0.000 0.515 77 G N 0.061 108.857 108.800 -0.007 0.000 2.148 77 G HA2 -0.326 3.635 3.960 0.002 0.000 0.254 77 G HA3 -0.326 3.635 3.960 0.002 0.000 0.254 77 G C 0.198 175.097 174.900 -0.003 0.000 0.981 77 G CA 0.119 45.217 45.100 -0.004 0.000 0.670 77 G HN 0.677 nan 8.290 nan 0.000 0.528 78 A N -0.876 121.938 122.820 -0.010 0.000 2.294 78 A HA 0.964 5.285 4.320 0.002 0.000 0.330 78 A C 0.416 177.961 177.584 -0.064 0.000 1.133 78 A CA 0.036 52.064 52.037 -0.016 0.000 0.836 78 A CB 1.718 20.720 19.000 0.005 0.000 1.190 78 A HN 1.838 nan 8.150 nan 0.000 0.492 79 V N -0.544 119.296 119.914 -0.123 0.000 2.581 79 V HA 0.886 5.007 4.120 0.002 0.000 0.303 79 V C -0.303 175.519 176.094 -0.453 0.000 1.041 79 V CA -0.868 61.271 62.300 -0.268 0.000 0.907 79 V CB 1.289 32.916 31.823 -0.325 0.000 0.994 79 V HN 1.165 nan 8.190 nan 0.000 0.442 80 R N 3.092 123.322 120.500 -0.450 0.000 2.637 80 R HA 0.745 5.086 4.340 0.002 0.000 0.291 80 R C -1.947 174.029 176.300 -0.540 0.000 0.963 80 R CA -0.566 55.278 56.100 -0.426 0.000 0.901 80 R CB 1.828 32.094 30.300 -0.058 0.000 1.160 80 R HN 0.570 nan 8.270 nan 0.000 0.457 81 F N 3.621 123.340 119.950 -0.385 0.000 2.458 81 F HA 0.579 5.107 4.527 0.002 0.000 0.336 81 F C -0.451 175.213 175.800 -0.227 0.000 1.114 81 F CA -0.597 57.090 58.000 -0.521 0.000 0.987 81 F CB 1.525 39.815 39.000 -1.183 0.000 1.130 81 F HN 0.527 nan 8.300 nan 0.000 0.458 82 W N 2.315 123.627 121.300 0.020 0.000 3.107 82 W HA 0.651 5.312 4.660 0.002 0.000 0.331 82 W C -1.955 174.574 176.519 0.017 0.000 1.204 82 W CA -1.873 55.505 57.345 0.055 0.000 1.184 82 W CB 1.005 30.491 29.460 0.043 0.000 1.421 82 W HN 0.779 nan 8.180 nan 0.000 0.544 83 c N 2.409 121.052 118.600 0.070 0.000 2.547 83 c HA 0.810 5.382 4.570 0.002 0.000 0.313 83 c C -0.202 173.868 174.090 -0.033 0.000 1.191 83 c CA -0.348 55.857 56.329 -0.206 0.000 1.474 83 c CB 1.092 43.077 42.510 -0.876 0.000 2.081 83 c HN 0.648 nan 8.230 nan 0.000 0.476 84 S N 5.978 121.722 115.700 0.073 0.000 2.498 84 S HA 0.626 5.098 4.470 0.002 0.000 0.317 84 S C -0.548 174.015 174.600 -0.062 0.000 1.090 84 S CA -0.665 57.553 58.200 0.030 0.000 1.089 84 S CB 0.773 64.059 63.200 0.145 0.000 0.997 84 S HN 0.860 nan 8.310 nan 0.000 0.470 85 L N 3.727 124.864 121.223 -0.143 0.000 2.467 85 L HA 0.337 4.678 4.340 0.002 0.000 0.270 85 L C -1.712 175.121 176.870 -0.061 0.000 1.205 85 L CA -1.641 53.098 54.840 -0.169 0.000 0.828 85 L CB 0.034 41.933 42.059 -0.265 0.000 1.101 85 L HN 0.448 nan 8.230 nan 0.000 0.479 86 P HA 0.090 nan 4.420 nan 0.000 0.275 86 P C 0.404 177.716 177.300 0.019 0.000 1.227 86 P CA -0.355 62.763 63.100 0.031 0.000 0.781 86 P CB 0.922 32.668 31.700 0.076 0.000 0.906 87 T N 2.392 116.955 114.554 0.016 0.000 2.620 87 T HA -0.282 4.069 4.350 0.002 0.000 0.267 87 T C 1.852 176.564 174.700 0.020 0.000 1.044 87 T CA 2.470 64.577 62.100 0.011 0.000 1.161 87 T CB -0.959 67.917 68.868 0.014 0.000 0.862 87 T HN 0.594 nan 8.240 nan 0.000 0.438 88 A N 1.365 124.205 122.820 0.034 0.000 2.131 88 A HA -0.092 4.229 4.320 0.002 0.000 0.220 88 A C 1.411 179.025 177.584 0.050 0.000 1.158 88 A CA 1.486 53.547 52.037 0.040 0.000 0.665 88 A CB -0.370 18.656 19.000 0.044 0.000 0.795 88 A HN 0.443 nan 8.150 nan 0.000 0.460 89 D N -0.680 119.758 120.400 0.063 0.000 2.615 89 D HA 0.154 4.795 4.640 0.002 0.000 0.236 89 D C 0.462 176.780 176.300 0.030 0.000 1.233 89 D CA 0.741 54.794 54.000 0.088 0.000 0.829 89 D CB 0.176 41.106 40.800 0.217 0.000 1.024 89 D HN 0.391 nan 8.370 nan 0.000 0.490 90 T N -2.446 112.113 114.554 0.007 0.000 3.416 90 T HA 0.320 4.671 4.350 0.002 0.000 0.245 90 T C 0.286 174.975 174.700 -0.020 0.000 1.081 90 T CA -0.638 61.450 62.100 -0.020 0.000 1.190 90 T CB -0.062 68.788 68.868 -0.030 0.000 1.068 90 T HN -0.267 nan 8.240 nan 0.000 0.580 91 S N 1.311 117.003 115.700 -0.014 0.000 2.549 91 S HA 0.212 4.684 4.470 0.002 0.000 0.279 91 S C 1.215 175.772 174.600 -0.071 0.000 1.321 91 S CA -0.618 57.575 58.200 -0.011 0.000 1.054 91 S CB 0.822 64.029 63.200 0.012 0.000 0.899 91 S HN 0.606 nan 8.310 nan 0.000 0.497 92 S N 2.032 117.660 115.700 -0.120 0.000 2.650 92 S HA 0.162 4.633 4.470 0.002 0.000 0.219 92 S C 0.066 174.150 174.600 -0.861 0.000 0.960 92 S CA 0.295 58.233 58.200 -0.437 0.000 0.925 92 S CB -0.200 62.688 63.200 -0.520 0.000 0.775 92 S HN 0.709 nan 8.310 nan 0.000 0.525 93 F N -0.063 119.891 119.950 0.006 0.000 2.974 93 F HA 0.242 4.771 4.527 0.002 0.000 0.357 93 F C 0.253 176.047 175.800 -0.010 0.000 1.114 93 F CA -0.651 57.365 58.000 0.027 0.000 1.099 93 F CB 0.445 39.445 39.000 -0.001 0.000 1.205 93 F HN -0.022 nan 8.300 nan 0.000 0.535 94 V N -0.711 119.196 119.914 -0.011 0.000 2.713 94 V HA 0.631 4.752 4.120 0.002 0.000 0.307 94 V C -2.398 173.451 176.094 -0.410 0.000 1.052 94 V CA -2.448 59.775 62.300 -0.128 0.000 0.967 94 V CB 1.266 33.051 31.823 -0.063 0.000 1.019 94 V HN -0.037 nan 8.190 nan 0.000 0.459 95 P HA 0.228 nan 4.420 nan 0.000 0.273 95 P C -0.501 176.651 177.300 -0.247 0.000 1.319 95 P CA 0.009 62.813 63.100 -0.494 0.000 0.885 95 P CB 0.721 32.289 31.700 -0.221 0.000 1.015 96 L N 3.353 124.450 121.223 -0.210 0.000 2.281 96 L HA 0.238 4.580 4.340 0.002 0.000 0.285 96 L C 0.642 177.467 176.870 -0.074 0.000 1.074 96 L CA -0.389 54.387 54.840 -0.108 0.000 0.817 96 L CB 0.532 42.557 42.059 -0.058 0.000 1.168 96 L HN 0.373 nan 8.230 nan 0.000 0.434 97 E N 5.247 125.380 120.200 -0.113 0.000 2.216 97 E HA 0.505 4.857 4.350 0.002 0.000 0.279 97 E C -1.480 175.096 176.600 -0.041 0.000 0.997 97 E CA -0.637 55.716 56.400 -0.079 0.000 0.817 97 E CB 1.334 30.953 29.700 -0.135 0.000 1.096 97 E HN 0.566 nan 8.360 nan 0.000 0.393 98 L N 3.977 125.207 121.223 0.011 0.000 2.381 98 L HA 0.634 4.975 4.340 0.002 0.000 0.268 98 L C -0.201 176.621 176.870 -0.080 0.000 0.997 98 L CA -0.834 53.973 54.840 -0.055 0.000 0.818 98 L CB 2.114 44.101 42.059 -0.120 0.000 1.310 98 L HN 0.485 nan 8.230 nan 0.000 0.416 99 R N 1.603 122.001 120.500 -0.170 0.000 2.604 99 R HA 0.801 5.143 4.340 0.002 0.000 0.281 99 R C -2.035 174.085 176.300 -0.299 0.000 1.020 99 R CA -0.538 55.430 56.100 -0.221 0.000 0.899 99 R CB 2.589 32.800 30.300 -0.149 0.000 1.205 99 R HN 0.414 nan 8.270 nan 0.000 0.450 100 V N 2.715 122.484 119.914 -0.242 0.000 2.638 100 V HA 0.516 4.637 4.120 0.002 0.000 0.306 100 V C -0.560 175.464 176.094 -0.117 0.000 1.052 100 V CA -0.621 61.596 62.300 -0.138 0.000 0.885 100 V CB 2.097 33.834 31.823 -0.143 0.000 0.999 100 V HN 0.971 nan 8.190 nan 0.000 0.424 101 T N 1.419 115.966 114.554 -0.012 0.000 2.900 101 T HA 0.846 5.197 4.350 0.002 0.000 0.295 101 T C -0.289 174.482 174.700 0.118 0.000 1.044 101 T CA -0.458 61.642 62.100 -0.000 0.000 0.995 101 T CB 1.963 70.796 68.868 -0.058 0.000 1.072 101 T HN 1.080 nan 8.240 nan 0.000 0.473 102 A N 1.700 124.574 122.820 0.089 0.000 2.401 102 A HA 0.692 5.013 4.320 0.002 0.000 0.259 102 A C 1.757 179.302 177.584 -0.066 0.000 1.103 102 A CA -0.194 51.857 52.037 0.023 0.000 0.789 102 A CB -0.301 18.713 19.000 0.024 0.000 1.035 102 A HN 1.614 nan 8.150 nan 0.000 0.491 103 A N 2.177 124.913 122.820 -0.140 0.000 2.093 103 A HA -0.143 4.178 4.320 0.002 0.000 0.222 103 A C 2.090 179.625 177.584 -0.082 0.000 1.162 103 A CA 2.262 54.235 52.037 -0.108 0.000 0.655 103 A CB -0.887 18.034 19.000 -0.132 0.000 0.805 103 A HN 1.766 nan 8.150 nan 0.000 0.461 104 S N -1.864 113.789 115.700 -0.079 0.000 2.727 104 S HA 0.359 4.830 4.470 0.002 0.000 0.226 104 S C 1.497 176.069 174.600 -0.048 0.000 0.963 104 S CA 0.950 59.115 58.200 -0.058 0.000 0.950 104 S CB -0.663 62.507 63.200 -0.051 0.000 0.779 104 S HN 1.923 nan 8.310 nan 0.000 0.532 105 G N 1.102 109.871 108.800 -0.051 0.000 2.417 105 G HA2 -0.243 3.719 3.960 0.002 0.000 0.233 105 G HA3 -0.243 3.719 3.960 0.002 0.000 0.233 105 G C 0.430 175.304 174.900 -0.043 0.000 1.103 105 G CA -0.113 44.958 45.100 -0.049 0.000 0.647 105 G HN 1.544 nan 8.290 nan 0.000 0.512 106 A N 2.196 124.995 122.820 -0.035 0.000 2.546 106 A HA 0.552 4.873 4.320 0.002 0.000 0.243 106 A C -1.684 175.882 177.584 -0.031 0.000 1.063 106 A CA 0.327 52.347 52.037 -0.029 0.000 0.757 106 A CB 0.017 19.002 19.000 -0.026 0.000 0.991 106 A HN 0.325 nan 8.150 nan 0.000 0.503 107 P HA 0.358 nan 4.420 nan 0.000 0.282 107 P C 0.439 177.685 177.300 -0.090 0.000 1.249 107 P CA -0.510 62.578 63.100 -0.020 0.000 0.806 107 P CB 1.011 32.793 31.700 0.137 0.000 0.984 108 R N 1.286 121.661 120.500 -0.209 0.000 2.191 108 R HA 0.249 4.591 4.340 0.002 0.000 0.196 108 R C -0.116 175.728 176.300 -0.761 0.000 0.991 108 R CA 0.967 56.744 56.100 -0.539 0.000 1.075 108 R CB 0.131 29.996 30.300 -0.725 0.000 1.040 108 R HN 0.528 nan 8.270 nan 0.000 0.526 109 Y N -1.016 119.206 120.300 -0.130 0.000 2.581 109 Y HA 0.418 4.970 4.550 0.003 0.000 0.337 109 Y C -0.729 175.204 175.900 0.054 0.000 1.108 109 Y CA -1.183 56.888 58.100 -0.049 0.000 1.033 109 Y CB 1.518 39.848 38.460 -0.216 0.000 1.318 109 Y HN -0.032 nan 8.280 nan 0.000 0.459 110 H N 0.849 119.974 119.070 0.093 0.000 2.771 110 H HA 0.799 5.357 4.556 0.002 0.000 0.361 110 H C -1.135 174.220 175.328 0.045 0.000 1.108 110 H CA -1.302 54.775 56.048 0.048 0.000 1.201 110 H CB 2.316 32.102 29.762 0.039 0.000 1.681 110 H HN 0.588 nan 8.280 nan 0.000 0.534 111 R N 2.004 122.587 120.500 0.138 0.000 2.647 111 R HA 0.459 4.800 4.340 0.002 0.000 0.260 111 R C -2.272 174.073 176.300 0.075 0.000 1.154 111 R CA -0.460 55.694 56.100 0.091 0.000 1.029 111 R CB 1.114 31.442 30.300 0.047 0.000 1.262 111 R HN 0.424 nan 8.270 nan 0.000 0.437 112 V N 6.790 126.754 119.914 0.084 0.000 2.357 112 V HA 0.515 4.637 4.120 0.002 0.000 0.284 112 V C 0.361 176.521 176.094 0.110 0.000 1.018 112 V CA -0.505 61.840 62.300 0.075 0.000 0.841 112 V CB 0.946 32.817 31.823 0.080 0.000 0.991 112 V HN 0.676 nan 8.190 nan 0.000 0.437 113 I N 1.195 121.825 120.570 0.099 0.000 3.170 113 I HA 0.785 4.956 4.170 0.002 0.000 0.312 113 I C -1.010 175.205 176.117 0.163 0.000 1.085 113 I CA -0.997 60.402 61.300 0.164 0.000 0.999 113 I CB 2.582 40.651 38.000 0.115 0.000 1.233 113 I HN 0.451 nan 8.210 nan 0.000 0.467 114 H N 1.835 120.903 119.070 -0.002 0.000 2.658 114 H HA 0.509 5.067 4.556 0.002 0.000 0.337 114 H C 0.641 175.938 175.328 -0.052 0.000 1.009 114 H CA -0.699 55.328 56.048 -0.035 0.000 1.231 114 H CB 2.048 31.787 29.762 -0.038 0.000 1.508 114 H HN 0.567 nan 8.280 nan 0.000 0.517 115 I N 1.311 121.879 120.570 -0.003 0.000 2.236 115 I HA -0.369 3.802 4.170 0.002 0.000 0.249 115 I C 1.900 178.013 176.117 -0.006 0.000 1.102 115 I CA 1.464 62.756 61.300 -0.014 0.000 1.365 115 I CB -0.115 37.850 38.000 -0.058 0.000 1.051 115 I HN 0.688 nan 8.210 nan 0.000 0.420 116 N N 0.918 119.563 118.700 -0.092 0.000 2.453 116 N HA -0.196 4.546 4.740 0.002 0.000 0.183 116 N C 1.225 176.780 175.510 0.074 0.000 1.041 116 N CA 1.046 54.083 53.050 -0.022 0.000 0.900 116 N CB -0.419 37.829 38.487 -0.399 0.000 0.961 116 N HN 0.493 nan 8.380 nan 0.000 0.443 117 E N 0.532 120.752 120.200 0.033 0.000 2.442 117 E HA 0.025 4.377 4.350 0.002 0.000 0.195 117 E C 0.547 177.147 176.600 -0.001 0.000 1.030 117 E CA 0.328 56.730 56.400 0.003 0.000 0.869 117 E CB 0.580 30.273 29.700 -0.010 0.000 0.857 117 E HN 0.406 nan 8.360 nan 0.000 0.505 118 V N -0.949 119.022 119.914 0.095 0.000 2.572 118 V HA 0.319 4.441 4.120 0.002 0.000 0.274 118 V C -0.046 176.231 176.094 0.305 0.000 1.075 118 V CA -0.777 61.669 62.300 0.243 0.000 1.237 118 V CB 0.362 32.392 31.823 0.345 0.000 1.517 118 V HN -0.259 nan 8.190 nan 0.000 0.616 119 V N 2.751 122.773 119.914 0.180 0.000 2.498 119 V HA 0.557 4.679 4.120 0.002 0.000 0.279 119 V C -0.063 176.157 176.094 0.210 0.000 1.048 119 V CA -0.283 62.107 62.300 0.151 0.000 0.967 119 V CB 1.503 33.332 31.823 0.011 0.000 0.988 119 V HN 0.603 nan 8.190 nan 0.000 0.473 120 L N 6.459 127.793 121.223 0.185 0.000 2.489 120 L HA 0.494 4.835 4.340 0.002 0.000 0.257 120 L C -0.345 176.539 176.870 0.024 0.000 1.215 120 L CA 0.206 55.093 54.840 0.078 0.000 0.915 120 L CB 0.699 42.687 42.059 -0.118 0.000 1.146 120 L HN 0.538 nan 8.230 nan 0.000 0.494 121 L N 1.092 122.320 121.223 0.008 0.000 2.461 121 L HA 0.206 4.547 4.340 0.002 0.000 0.259 121 L C 0.284 177.155 176.870 0.001 0.000 1.248 121 L CA -0.257 54.587 54.840 0.007 0.000 0.823 121 L CB 0.150 42.207 42.059 -0.003 0.000 1.111 121 L HN 0.445 nan 8.230 nan 0.000 0.516 122 D N -0.121 120.288 120.400 0.016 0.000 2.313 122 D HA 0.378 5.020 4.640 0.002 0.000 0.247 122 D C 0.032 176.349 176.300 0.029 0.000 1.094 122 D CA -0.154 53.854 54.000 0.012 0.000 0.925 122 D CB 1.367 42.181 40.800 0.022 0.000 1.188 122 D HN 0.593 nan 8.370 nan 0.000 0.430 123 A N 2.284 125.116 122.820 0.020 0.000 2.448 123 A HA 0.373 4.694 4.320 0.002 0.000 0.239 123 A C -2.108 175.514 177.584 0.062 0.000 1.080 123 A CA -0.700 51.358 52.037 0.034 0.000 0.779 123 A CB -0.370 18.646 19.000 0.026 0.000 1.026 123 A HN 0.347 nan 8.150 nan 0.000 0.499 124 P HA 0.336 nan 4.420 nan 0.000 0.271 124 P C -0.410 176.928 177.300 0.064 0.000 1.244 124 P CA -0.011 63.139 63.100 0.083 0.000 0.793 124 P CB 0.585 32.256 31.700 -0.049 0.000 0.984 125 V N -4.327 115.647 119.914 0.099 0.000 3.167 125 V HA 0.846 4.967 4.120 0.002 0.000 0.310 125 V C 0.593 176.754 176.094 0.112 0.000 1.207 125 V CA -0.504 61.847 62.300 0.086 0.000 1.059 125 V CB 0.767 32.634 31.823 0.073 0.000 1.079 125 V HN 0.793 nan 8.190 nan 0.000 0.446 126 G N 0.655 109.507 108.800 0.087 0.000 2.356 126 G HA2 -0.189 3.772 3.960 0.002 0.000 0.296 126 G HA3 -0.189 3.772 3.960 0.002 0.000 0.296 126 G C -0.426 174.547 174.900 0.122 0.000 1.022 126 G CA 0.697 45.850 45.100 0.089 0.000 0.961 126 G HN 1.570 nan 8.290 nan 0.000 0.510 127 L N 0.476 121.771 121.223 0.120 0.000 2.418 127 L HA 0.687 5.029 4.340 0.002 0.000 0.274 127 L C 0.414 177.351 176.870 0.111 0.000 1.135 127 L CA -0.223 54.704 54.840 0.146 0.000 0.870 127 L CB 1.371 43.484 42.059 0.091 0.000 1.154 127 L HN 0.354 nan 8.230 nan 0.000 0.462 128 V N 5.465 125.445 119.914 0.109 0.000 3.001 128 V HA 0.980 5.101 4.120 0.002 0.000 0.314 128 V C -0.729 175.400 176.094 0.059 0.000 1.099 128 V CA 0.066 62.409 62.300 0.072 0.000 0.989 128 V CB 1.949 33.801 31.823 0.048 0.000 1.040 128 V HN 1.081 nan 8.190 nan 0.000 0.434 129 A N 5.798 128.647 122.820 0.049 0.000 2.455 129 A HA 0.990 5.312 4.320 0.002 0.000 0.300 129 A C -0.647 176.950 177.584 0.021 0.000 1.040 129 A CA -0.685 51.363 52.037 0.018 0.000 0.697 129 A CB 1.626 20.652 19.000 0.043 0.000 1.265 129 A HN 1.176 nan 8.150 nan 0.000 0.407 130 R N 0.783 121.279 120.500 -0.005 0.000 2.846 130 R HA 0.848 5.189 4.340 0.002 0.000 0.263 130 R C -1.845 174.454 176.300 -0.000 0.000 1.080 130 R CA -0.865 55.238 56.100 0.005 0.000 0.961 130 R CB 0.579 30.878 30.300 -0.003 0.000 1.231 130 R HN 0.379 nan 8.270 nan 0.000 0.465 131 L N 1.191 122.418 121.223 0.006 0.000 2.325 131 L HA 0.581 4.922 4.340 0.002 0.000 0.278 131 L C 0.080 176.941 176.870 -0.016 0.000 1.023 131 L CA -0.808 54.035 54.840 0.005 0.000 0.811 131 L CB 1.442 43.509 42.059 0.013 0.000 1.249 131 L HN 0.932 nan 8.230 nan 0.000 0.431 132 A N 1.895 124.699 122.820 -0.027 0.000 2.477 132 A HA 0.177 4.499 4.320 0.002 0.000 0.246 132 A C 0.982 178.526 177.584 -0.067 0.000 1.078 132 A CA -0.270 51.736 52.037 -0.052 0.000 0.770 132 A CB -0.090 18.864 19.000 -0.077 0.000 1.011 132 A HN 0.832 nan 8.150 nan 0.000 0.494 133 D N 2.023 122.391 120.400 -0.054 0.000 2.133 133 D HA -0.173 4.468 4.640 0.002 0.000 0.195 133 D C 1.272 177.535 176.300 -0.062 0.000 0.997 133 D CA 2.262 56.233 54.000 -0.048 0.000 0.840 133 D CB 0.118 40.896 40.800 -0.037 0.000 0.947 133 D HN 0.791 nan 8.370 nan 0.000 0.452 134 E N 0.912 121.063 120.200 -0.083 0.000 2.081 134 E HA -0.043 4.309 4.350 0.002 0.000 0.213 134 E C 2.206 178.716 176.600 -0.150 0.000 0.921 134 E CA 0.881 57.224 56.400 -0.094 0.000 0.936 134 E CB -0.851 28.797 29.700 -0.086 0.000 0.981 134 E HN 0.121 nan 8.360 nan 0.000 0.502 135 S N 0.010 115.558 115.700 -0.253 0.000 2.389 135 S HA -0.195 4.277 4.470 0.002 0.000 0.231 135 S C 1.976 176.334 174.600 -0.404 0.000 1.052 135 S CA 1.548 59.459 58.200 -0.482 0.000 1.053 135 S CB -1.186 61.345 63.200 -1.116 0.000 0.886 135 S HN 0.798 nan 8.310 nan 0.000 0.456 136 G N 0.646 109.283 108.800 -0.272 0.000 2.175 136 G HA2 -0.226 3.735 3.960 0.002 0.000 0.244 136 G HA3 -0.226 3.735 3.960 0.002 0.000 0.244 136 G C 0.074 174.962 174.900 -0.020 0.000 0.982 136 G CA 0.239 45.274 45.100 -0.109 0.000 0.641 136 G HN 0.717 nan 8.290 nan 0.000 0.527 137 H N -0.366 118.693 119.070 -0.018 0.000 2.830 137 H HA 0.376 4.934 4.556 0.002 0.000 0.382 137 H C 0.837 176.138 175.328 -0.044 0.000 1.423 137 H CA 0.531 56.560 56.048 -0.032 0.000 1.464 137 H CB 0.244 29.982 29.762 -0.040 0.000 1.495 137 H HN 0.138 nan 8.280 nan 0.000 0.617 138 V N 2.192 122.146 119.914 0.068 0.000 2.383 138 V HA 0.135 4.257 4.120 0.002 0.000 0.275 138 V C 0.149 176.189 176.094 -0.091 0.000 1.036 138 V CA -0.508 61.769 62.300 -0.040 0.000 0.889 138 V CB 1.199 32.952 31.823 -0.116 0.000 0.985 138 V HN 0.345 nan 8.190 nan 0.000 0.459 139 V N 7.124 126.992 119.914 -0.076 0.000 2.370 139 V HA 0.452 4.573 4.120 0.002 0.000 0.283 139 V C -0.108 175.923 176.094 -0.106 0.000 1.023 139 V CA -0.453 61.798 62.300 -0.080 0.000 0.857 139 V CB 1.472 33.266 31.823 -0.048 0.000 0.985 139 V HN 0.632 nan 8.190 nan 0.000 0.443 140 L N 6.458 127.616 121.223 -0.108 0.000 2.295 140 L HA 0.678 5.019 4.340 0.002 0.000 0.285 140 L C 0.224 177.100 176.870 0.009 0.000 1.035 140 L CA -0.369 54.449 54.840 -0.037 0.000 0.806 140 L CB 1.315 43.375 42.059 0.002 0.000 1.214 140 L HN 0.567 nan 8.230 nan 0.000 0.426 141 R N 2.258 122.784 120.500 0.044 0.000 2.837 141 R HA 0.734 5.075 4.340 0.002 0.000 0.271 141 R C -1.708 174.671 176.300 0.132 0.000 0.993 141 R CA -0.821 55.218 56.100 -0.101 0.000 0.931 141 R CB 2.608 32.838 30.300 -0.117 0.000 1.206 141 R HN 0.697 nan 8.270 nan 0.000 0.474 142 W N 0.383 121.622 121.300 -0.102 0.000 3.057 142 W HA 0.495 5.156 4.660 0.003 0.000 0.328 142 W C -2.312 174.150 176.519 -0.096 0.000 1.232 142 W CA -1.067 56.218 57.345 -0.100 0.000 1.187 142 W CB 0.358 29.734 29.460 -0.140 0.000 1.417 142 W HN 0.321 nan 8.180 nan 0.000 0.569 143 L N 2.823 124.176 121.223 0.216 0.000 2.334 143 L HA 0.687 5.029 4.340 0.002 0.000 0.272 143 L C -1.748 175.284 176.870 0.269 0.000 1.020 143 L CA -2.330 52.590 54.840 0.133 0.000 0.812 143 L CB 1.335 43.448 42.059 0.090 0.000 1.264 143 L HN 0.148 nan 8.230 nan 0.000 0.439 144 P HA 0.149 nan 4.420 nan 0.000 0.273 144 P C -2.651 174.773 177.300 0.208 0.000 1.250 144 P CA -1.365 61.920 63.100 0.309 0.000 0.793 144 P CB -0.487 31.373 31.700 0.265 0.000 1.011 145 P HA 0.126 nan 4.420 nan 0.000 0.265 145 P C -2.392 174.959 177.300 0.085 0.000 1.193 145 P CA -0.852 62.319 63.100 0.119 0.000 0.765 145 P CB -1.248 30.511 31.700 0.099 0.000 0.823 146 P HA -0.032 nan 4.420 nan 0.000 0.266 146 P C -0.037 177.285 177.300 0.037 0.000 1.193 146 P CA 0.416 63.545 63.100 0.048 0.000 0.770 146 P CB -0.080 31.643 31.700 0.038 0.000 0.836 147 E N -1.181 119.038 120.200 0.031 0.000 2.238 147 E HA -0.201 4.151 4.350 0.002 0.000 0.219 147 E C -0.682 175.928 176.600 0.017 0.000 1.275 147 E CA 0.751 57.165 56.400 0.022 0.000 0.714 147 E CB -1.840 27.870 29.700 0.017 0.000 1.154 147 E HN 0.415 nan 8.360 nan 0.000 0.363 148 T N 0.934 115.500 114.554 0.020 0.000 2.841 148 T HA 0.437 4.789 4.350 0.002 0.000 0.285 148 T C -1.853 172.845 174.700 -0.004 0.000 0.991 148 T CA -1.249 60.852 62.100 0.003 0.000 0.966 148 T CB 1.990 70.861 68.868 0.005 0.000 0.962 148 T HN 0.013 nan 8.240 nan 0.000 0.438 149 P HA 0.300 nan 4.420 nan 0.000 0.277 149 P C 0.083 177.352 177.300 -0.052 0.000 1.271 149 P CA -0.585 62.501 63.100 -0.022 0.000 0.795 149 P CB 0.408 32.097 31.700 -0.018 0.000 1.101 150 M N -1.361 118.228 119.600 -0.018 0.000 2.249 150 M HA -0.164 4.318 4.480 0.002 0.000 0.198 150 M C 1.215 177.544 176.300 0.047 0.000 0.394 150 M CA 1.236 56.537 55.300 0.001 0.000 0.427 150 M CB -3.277 29.229 32.600 -0.158 0.000 1.307 150 M HN 0.716 nan 8.290 nan 0.000 0.924 151 T N -2.458 112.135 114.554 0.065 0.000 2.699 151 T HA -0.162 4.190 4.350 0.002 0.000 0.268 151 T C 1.663 176.425 174.700 0.104 0.000 1.036 151 T CA 2.079 64.229 62.100 0.084 0.000 1.147 151 T CB -0.422 68.504 68.868 0.097 0.000 0.862 151 T HN 0.692 nan 8.240 nan 0.000 0.446 152 S N 0.229 116.000 115.700 0.118 0.000 2.595 152 S HA -0.052 4.420 4.470 0.002 0.000 0.235 152 S C 1.259 175.852 174.600 -0.011 0.000 0.974 152 S CA 0.675 58.914 58.200 0.065 0.000 0.942 152 S CB -0.752 62.473 63.200 0.040 0.000 0.766 152 S HN 0.774 nan 8.310 nan 0.000 0.536 153 H N 0.098 119.171 119.070 0.005 0.000 2.652 153 H HA 0.481 5.038 4.556 0.002 0.000 0.274 153 H C -0.112 175.170 175.328 -0.077 0.000 1.021 153 H CA -0.303 55.748 56.048 0.005 0.000 1.187 153 H CB 0.266 30.062 29.762 0.057 0.000 1.505 153 H HN 0.410 nan 8.280 nan 0.000 0.530 154 I N 2.979 123.523 120.570 -0.043 0.000 2.315 154 I HA 0.226 4.397 4.170 0.002 0.000 0.291 154 I C 0.240 176.119 176.117 -0.397 0.000 1.006 154 I CA -0.657 60.503 61.300 -0.233 0.000 1.265 154 I CB 0.975 38.815 38.000 -0.265 0.000 1.387 154 I HN 0.176 nan 8.210 nan 0.000 0.475 155 R N 5.062 125.339 120.500 -0.372 0.000 2.596 155 R HA 0.671 5.013 4.340 0.002 0.000 0.267 155 R C -1.441 174.641 176.300 -0.363 0.000 1.026 155 R CA -0.567 55.383 56.100 -0.252 0.000 1.087 155 R CB 0.886 31.149 30.300 -0.062 0.000 1.132 155 R HN 0.372 nan 8.270 nan 0.000 0.531 156 Y N -1.390 119.103 120.300 0.322 0.000 2.790 156 Y HA 0.488 5.039 4.550 0.002 0.000 0.323 156 Y C -0.538 175.558 175.900 0.328 0.000 1.230 156 Y CA -1.081 57.239 58.100 0.368 0.000 1.121 156 Y CB 2.168 40.806 38.460 0.296 0.000 1.328 156 Y HN 0.750 nan 8.280 nan 0.000 0.514 157 E N 0.399 120.773 120.200 0.290 0.000 2.335 157 E HA 0.638 4.989 4.350 0.002 0.000 0.280 157 E C -2.314 174.311 176.600 0.042 0.000 0.918 157 E CA -0.574 55.855 56.400 0.048 0.000 0.765 157 E CB 2.136 31.613 29.700 -0.372 0.000 1.218 157 E HN 0.407 nan 8.360 nan 0.000 0.425 158 V N 2.762 122.720 119.914 0.073 0.000 2.628 158 V HA 0.392 4.513 4.120 0.002 0.000 0.306 158 V C -0.607 175.545 176.094 0.097 0.000 1.045 158 V CA -0.767 61.577 62.300 0.074 0.000 0.905 158 V CB 1.802 33.645 31.823 0.035 0.000 0.997 158 V HN 0.773 nan 8.190 nan 0.000 0.436 159 D N 2.534 122.954 120.400 0.033 0.000 2.217 159 D HA 0.577 5.219 4.640 0.002 0.000 0.243 159 D C -1.051 175.217 176.300 -0.053 0.000 1.054 159 D CA -0.226 53.703 54.000 -0.117 0.000 0.838 159 D CB 1.908 42.377 40.800 -0.551 0.000 1.162 159 D HN 0.301 nan 8.370 nan 0.000 0.472 160 V N 3.795 123.703 119.914 -0.010 0.000 2.350 160 V HA 0.436 4.557 4.120 0.002 0.000 0.285 160 V C -0.144 175.919 176.094 -0.053 0.000 1.014 160 V CA -0.760 61.557 62.300 0.028 0.000 0.831 160 V CB 1.024 32.938 31.823 0.152 0.000 1.000 160 V HN 0.706 nan 8.190 nan 0.000 0.433 161 S N 3.568 119.172 115.700 -0.160 0.000 2.501 161 S HA 0.871 5.343 4.470 0.002 0.000 0.301 161 S C -0.196 174.288 174.600 -0.192 0.000 1.096 161 S CA -0.541 57.558 58.200 -0.169 0.000 1.063 161 S CB 2.043 65.101 63.200 -0.237 0.000 1.042 161 S HN 1.112 nan 8.310 nan 0.000 0.494 162 A N 2.743 125.432 122.820 -0.217 0.000 2.253 162 A HA 0.743 5.064 4.320 0.002 0.000 0.316 162 A C 0.836 178.218 177.584 -0.337 0.000 1.327 162 A CA -0.420 51.367 52.037 -0.416 0.000 0.917 162 A CB -0.283 18.517 19.000 -0.334 0.000 1.162 162 A HN 1.249 nan 8.150 nan 0.000 0.535 168 S N -2.049 113.635 115.700 -0.027 0.000 2.776 168 S HA 0.668 5.139 4.470 0.002 0.000 0.292 168 S C -0.958 173.630 174.600 -0.020 0.000 1.187 168 S CA -0.385 57.802 58.200 -0.021 0.000 0.834 168 S CB 1.256 64.452 63.200 -0.008 0.000 1.199 168 S HN 1.223 nan 8.310 nan 0.000 0.514 169 V N 1.974 121.878 119.914 -0.015 0.000 2.415 169 V HA 0.386 4.508 4.120 0.002 0.000 0.267 169 V C 0.025 176.118 176.094 -0.001 0.000 1.042 169 V CA 0.341 62.632 62.300 -0.014 0.000 1.000 169 V CB -0.043 31.775 31.823 -0.008 0.000 1.015 169 V HN 0.792 nan 8.190 nan 0.000 0.478 170 Q N 5.880 125.680 119.800 -0.001 0.000 2.294 170 Q HA 0.512 4.853 4.340 0.002 0.000 0.264 170 Q C -0.959 175.052 176.000 0.018 0.000 0.992 170 Q CA -0.662 55.151 55.803 0.016 0.000 0.747 170 Q CB 1.341 30.098 28.738 0.031 0.000 1.262 170 Q HN 0.726 nan 8.270 nan 0.000 0.452 171 R N 2.433 122.948 120.500 0.025 0.000 2.483 171 R HA 0.426 4.768 4.340 0.002 0.000 0.303 171 R C -1.081 175.246 176.300 0.046 0.000 0.987 171 R CA -0.646 55.475 56.100 0.035 0.000 0.881 171 R CB 2.042 32.359 30.300 0.028 0.000 1.177 171 R HN 0.288 nan 8.270 nan 0.000 0.451 172 V N 2.290 122.241 119.914 0.062 0.000 2.432 172 V HA 0.183 4.305 4.120 0.002 0.000 0.275 172 V C 0.543 176.702 176.094 0.108 0.000 1.043 172 V CA -0.565 61.781 62.300 0.076 0.000 0.925 172 V CB 1.330 33.200 31.823 0.078 0.000 0.985 172 V HN 0.701 nan 8.190 nan 0.000 0.466 173 E N 4.634 124.905 120.200 0.117 0.000 2.331 173 E HA 0.366 4.717 4.350 0.002 0.000 0.272 173 E C -1.237 175.479 176.600 0.193 0.000 1.036 173 E CA -0.644 55.854 56.400 0.163 0.000 0.864 173 E CB 0.942 30.729 29.700 0.144 0.000 1.035 173 E HN 0.502 nan 8.360 nan 0.000 0.408 174 I N 5.325 126.056 120.570 0.268 0.000 2.410 174 I HA 0.156 4.328 4.170 0.002 0.000 0.286 174 I C 0.044 176.313 176.117 0.254 0.000 1.009 174 I CA -0.909 60.571 61.300 0.301 0.000 1.111 174 I CB 1.044 39.349 38.000 0.509 0.000 1.262 174 I HN 0.604 nan 8.210 nan 0.000 0.443 175 L N 6.507 127.830 121.223 0.166 0.000 2.615 175 L HA -0.060 4.282 4.340 0.002 0.000 0.284 175 L C 1.230 178.173 176.870 0.121 0.000 1.237 175 L CA 0.642 55.549 54.840 0.111 0.000 0.905 175 L CB -0.018 42.083 42.059 0.070 0.000 1.149 175 L HN 0.668 nan 8.230 nan 0.000 0.499 176 E N 3.513 123.750 120.200 0.062 0.000 2.568 176 E HA 0.032 4.384 4.350 0.002 0.000 0.262 176 E C 0.967 177.593 176.600 0.044 0.000 0.961 176 E CA 0.672 57.086 56.400 0.024 0.000 0.945 176 E CB 0.374 30.049 29.700 -0.041 0.000 0.924 176 E HN 0.820 nan 8.360 nan 0.000 0.467 177 G N 3.854 112.709 108.800 0.092 0.000 2.399 177 G HA2 -0.309 3.652 3.960 0.002 0.000 0.216 177 G HA3 -0.309 3.652 3.960 0.002 0.000 0.216 177 G C 0.306 175.279 174.900 0.121 0.000 1.096 177 G CA 0.081 45.236 45.100 0.091 0.000 0.650 177 G HN 0.539 nan 8.290 nan 0.000 0.512 178 R N 1.919 122.493 120.500 0.122 0.000 2.316 178 R HA 0.468 4.810 4.340 0.002 0.000 0.314 178 R C 1.085 177.337 176.300 -0.079 0.000 1.069 178 R CA 0.827 56.940 56.100 0.022 0.000 0.959 178 R CB 0.523 30.837 30.300 0.024 0.000 0.987 178 R HN 0.397 nan 8.270 nan 0.000 0.446 179 T N -0.692 113.604 114.554 -0.431 0.000 3.258 179 T HA 0.210 4.562 4.350 0.002 0.000 0.263 179 T C 0.121 173.874 174.700 -1.578 0.000 0.983 179 T CA -0.555 60.789 62.100 -1.261 0.000 0.907 179 T CB -0.082 68.203 68.868 -0.972 0.000 1.096 179 T HN 0.566 nan 8.240 nan 0.000 0.556 180 E N 0.109 119.727 120.200 -0.970 0.000 2.340 180 E HA 0.581 4.932 4.350 0.002 0.000 0.273 180 E C -1.813 174.605 176.600 -0.304 0.000 0.891 180 E CA -1.104 54.933 56.400 -0.604 0.000 0.757 180 E CB 2.335 31.840 29.700 -0.325 0.000 1.231 180 E HN 0.333 nan 8.360 nan 0.000 0.439 181 C N 4.201 123.432 119.300 -0.116 0.000 2.705 181 C HA 0.546 5.007 4.460 0.002 0.000 0.369 181 C C -1.515 173.457 174.990 -0.030 0.000 1.069 181 C CA -0.507 58.522 59.018 0.018 0.000 1.260 181 C CB 0.415 28.278 27.740 0.206 0.000 1.764 181 C HN 0.553 nan 8.230 nan 0.000 0.469 182 V N 8.219 128.113 119.914 -0.034 0.000 2.370 182 V HA 0.615 4.737 4.120 0.002 0.000 0.279 182 V C -0.454 175.601 176.094 -0.065 0.000 1.029 182 V CA -0.224 62.050 62.300 -0.043 0.000 0.870 182 V CB 1.278 33.098 31.823 -0.006 0.000 0.984 182 V HN 0.877 nan 8.190 nan 0.000 0.451 183 L N 6.120 127.281 121.223 -0.105 0.000 2.322 183 L HA 0.581 4.923 4.340 0.002 0.000 0.279 183 L C 0.938 177.679 176.870 -0.214 0.000 1.036 183 L CA 0.055 54.811 54.840 -0.139 0.000 0.807 183 L CB 1.996 43.963 42.059 -0.154 0.000 1.226 183 L HN 0.840 nan 8.230 nan 0.000 0.433 184 S N -1.121 114.404 115.700 -0.290 0.000 2.631 184 S HA -0.031 4.440 4.470 0.002 0.000 0.246 184 S C 0.869 175.295 174.600 -0.290 0.000 1.068 184 S CA -0.279 57.606 58.200 -0.524 0.000 0.995 184 S CB -0.016 62.714 63.200 -0.784 0.000 0.944 184 S HN 0.761 nan 8.310 nan 0.000 0.529 185 N N 2.775 121.371 118.700 -0.174 0.000 2.375 185 N HA 0.133 4.874 4.740 0.002 0.000 0.220 185 N C -0.182 175.286 175.510 -0.071 0.000 1.170 185 N CA -0.141 52.851 53.050 -0.096 0.000 0.833 185 N CB -0.219 38.230 38.487 -0.063 0.000 1.069 185 N HN 0.464 nan 8.380 nan 0.000 0.479 186 L N 0.868 122.027 121.223 -0.106 0.000 2.312 186 L HA 0.395 4.736 4.340 0.002 0.000 0.281 186 L C 0.784 177.685 176.870 0.051 0.000 1.070 186 L CA -0.989 53.782 54.840 -0.114 0.000 0.805 186 L CB 0.993 42.825 42.059 -0.378 0.000 1.174 186 L HN -0.081 nan 8.230 nan 0.000 0.434 187 R N 1.132 121.746 120.500 0.189 0.000 2.734 187 R HA 0.295 4.636 4.340 0.002 0.000 0.266 187 R C 0.461 176.874 176.300 0.188 0.000 1.044 187 R CA -0.161 56.042 56.100 0.172 0.000 1.128 187 R CB 0.109 30.511 30.300 0.170 0.000 1.010 187 R HN 0.814 nan 8.270 nan 0.000 0.461 188 G N 0.292 109.163 108.800 0.118 0.000 2.528 188 G HA2 0.184 4.145 3.960 0.002 0.000 0.289 188 G HA3 0.184 4.145 3.960 0.002 0.000 0.289 188 G C -0.246 174.707 174.900 0.088 0.000 1.192 188 G CA -0.623 44.540 45.100 0.105 0.000 0.921 188 G HN 0.511 nan 8.290 nan 0.000 0.512 189 R N -0.770 119.774 120.500 0.074 0.000 3.264 189 R HA -0.137 4.205 4.340 0.002 0.000 0.251 189 R C -0.485 175.831 176.300 0.027 0.000 0.971 189 R CA 1.149 57.275 56.100 0.044 0.000 0.658 189 R CB -2.481 27.833 30.300 0.024 0.000 1.095 189 R HN 0.731 nan 8.270 nan 0.000 0.443 190 T N -0.496 114.088 114.554 0.051 0.000 2.923 190 T HA 0.408 4.759 4.350 0.002 0.000 0.311 190 T C -0.210 174.457 174.700 -0.055 0.000 1.183 190 T CA -0.901 61.169 62.100 -0.050 0.000 1.020 190 T CB 2.514 71.317 68.868 -0.109 0.000 1.165 190 T HN 0.332 nan 8.240 nan 0.000 0.482 191 R N 1.604 121.985 120.500 -0.198 0.000 2.254 191 R HA 0.527 4.868 4.340 0.002 0.000 0.318 191 R C -1.583 174.495 176.300 -0.369 0.000 1.031 191 R CA -0.399 55.603 56.100 -0.164 0.000 0.905 191 R CB 0.405 30.619 30.300 -0.143 0.000 1.050 191 R HN 0.668 nan 8.270 nan 0.000 0.456 192 Y N 1.853 122.020 120.300 -0.221 0.000 2.376 192 Y HA 0.298 4.850 4.550 0.003 0.000 0.340 192 Y C -0.175 175.252 175.900 -0.789 0.000 0.965 192 Y CA -0.599 57.202 58.100 -0.498 0.000 1.078 192 Y CB 2.718 40.847 38.460 -0.552 0.000 1.193 192 Y HN 0.516 nan 8.280 nan 0.000 0.452 193 T N 4.946 119.140 114.554 -0.599 0.000 2.767 193 T HA 0.549 4.900 4.350 0.002 0.000 0.284 193 T C -0.861 173.453 174.700 -0.643 0.000 0.973 193 T CA -0.482 61.310 62.100 -0.514 0.000 0.996 193 T CB 0.063 68.753 68.868 -0.296 0.000 0.927 193 T HN 0.224 nan 8.240 nan 0.000 0.456 194 F N 1.188 121.110 119.950 -0.047 0.000 2.523 194 F HA 0.822 5.351 4.527 0.003 0.000 0.329 194 F C 0.335 176.062 175.800 -0.121 0.000 1.061 194 F CA -1.165 56.787 58.000 -0.080 0.000 0.967 194 F CB 1.621 40.600 39.000 -0.035 0.000 1.218 194 F HN 0.657 nan 8.300 nan 0.000 0.480 195 A N 1.088 123.932 122.820 0.039 0.000 2.532 195 A HA 0.621 4.943 4.320 0.002 0.000 0.296 195 A C -2.103 175.534 177.584 0.088 0.000 1.058 195 A CA -0.651 51.380 52.037 -0.009 0.000 0.729 195 A CB 1.266 20.160 19.000 -0.177 0.000 1.285 195 A HN 0.742 nan 8.150 nan 0.000 0.396 196 V N 3.275 123.209 119.914 0.034 0.000 2.715 196 V HA 0.942 5.063 4.120 0.002 0.000 0.310 196 V C -0.289 175.807 176.094 0.002 0.000 1.054 196 V CA -0.629 61.612 62.300 -0.099 0.000 0.928 196 V CB 1.812 33.128 31.823 -0.846 0.000 1.007 196 V HN 1.211 nan 8.190 nan 0.000 0.437 197 R N 4.926 125.394 120.500 -0.053 0.000 2.807 197 R HA 0.941 5.282 4.340 0.002 0.000 0.276 197 R C -0.923 175.538 176.300 0.268 0.000 0.979 197 R CA -0.600 55.440 56.100 -0.100 0.000 0.928 197 R CB 2.141 32.054 30.300 -0.645 0.000 1.191 197 R HN 0.825 nan 8.270 nan 0.000 0.471 198 A N 1.618 124.627 122.820 0.315 0.000 2.322 198 A HA 0.805 5.127 4.320 0.002 0.000 0.327 198 A C -0.865 176.756 177.584 0.061 0.000 1.134 198 A CA -0.977 51.209 52.037 0.249 0.000 0.831 198 A CB 1.649 20.749 19.000 0.168 0.000 1.288 198 A HN 0.799 nan 8.150 nan 0.000 0.472 199 R N 1.339 121.666 120.500 -0.289 0.000 2.594 199 R HA 0.367 4.708 4.340 0.002 0.000 0.265 199 R C -1.433 174.630 176.300 -0.394 0.000 1.070 199 R CA -0.771 55.013 56.100 -0.526 0.000 0.909 199 R CB 1.204 30.752 30.300 -1.253 0.000 1.243 199 R HN 0.739 nan 8.270 nan 0.000 0.455 200 M N 2.472 121.892 119.600 -0.301 0.000 2.238 200 M HA 0.277 4.758 4.480 0.002 0.000 0.347 200 M C 0.285 176.509 176.300 -0.127 0.000 1.173 200 M CA 0.108 55.287 55.300 -0.202 0.000 1.147 200 M CB 1.033 33.528 32.600 -0.174 0.000 1.547 200 M HN 0.719 nan 8.290 nan 0.000 0.455 201 A N 3.749 126.567 122.820 -0.003 0.000 2.279 201 A HA 0.512 4.834 4.320 0.002 0.000 0.303 201 A C 0.247 177.912 177.584 0.136 0.000 1.108 201 A CA -0.698 51.359 52.037 0.033 0.000 0.830 201 A CB 0.558 19.577 19.000 0.031 0.000 1.106 201 A HN 0.747 nan 8.150 nan 0.000 0.493 202 E N 1.126 121.359 120.200 0.054 0.000 2.369 202 E HA 0.224 4.576 4.350 0.002 0.000 0.255 202 E C -1.745 174.900 176.600 0.074 0.000 1.172 202 E CA -1.329 55.098 56.400 0.044 0.000 0.932 202 E CB 0.019 29.717 29.700 -0.003 0.000 1.040 202 E HN 0.524 nan 8.360 nan 0.000 0.454 203 P HA 0.152 nan 4.420 nan 0.000 0.259 203 P C 0.947 178.222 177.300 -0.042 0.000 1.233 203 P CA 0.190 63.286 63.100 -0.007 0.000 0.827 203 P CB 0.531 32.219 31.700 -0.020 0.000 1.154 204 S N -0.236 115.421 115.700 -0.072 0.000 2.368 204 S HA 0.004 4.476 4.470 0.002 0.000 0.225 204 S C 0.652 174.974 174.600 -0.462 0.000 1.030 204 S CA 1.094 59.127 58.200 -0.278 0.000 0.999 204 S CB -0.456 62.476 63.200 -0.448 0.000 0.844 204 S HN 0.100 nan 8.310 nan 0.000 0.459 205 F N -0.241 119.743 119.950 0.056 0.000 2.541 205 F HA 0.720 5.248 4.527 0.002 0.000 0.331 205 F C 0.709 176.467 175.800 -0.071 0.000 1.057 205 F CA -0.722 57.270 58.000 -0.013 0.000 0.975 205 F CB 1.476 40.456 39.000 -0.033 0.000 1.246 205 F HN 0.055 nan 8.300 nan 0.000 0.484 206 G N -0.936 107.928 108.800 0.107 0.000 2.677 206 G HA2 0.620 4.581 3.960 0.002 0.000 0.291 206 G HA3 0.620 4.581 3.960 0.002 0.000 0.291 206 G C -0.880 173.933 174.900 -0.145 0.000 1.435 206 G CA -0.148 44.911 45.100 -0.069 0.000 0.826 206 G HN 1.139 nan 8.290 nan 0.000 0.491 207 G N -1.234 107.362 108.800 -0.340 0.000 2.534 207 G HA2 0.498 4.460 3.960 0.002 0.000 0.142 207 G HA3 0.498 4.460 3.960 0.002 0.000 0.142 207 G C -1.618 172.761 174.900 -0.868 0.000 1.178 207 G CA -0.433 44.340 45.100 -0.545 0.000 1.037 207 G HN 0.946 nan 8.290 nan 0.000 0.474 208 F N -0.572 119.295 119.950 -0.139 0.000 2.593 208 F HA 0.718 5.246 4.527 0.002 0.000 0.320 208 F C -0.310 175.380 175.800 -0.184 0.000 1.060 208 F CA -0.914 57.002 58.000 -0.141 0.000 0.940 208 F CB 1.320 40.277 39.000 -0.072 0.000 1.268 208 F HN 0.485 nan 8.300 nan 0.000 0.475 209 W N 1.546 122.876 121.300 0.051 0.000 2.170 209 W HA 0.424 5.085 4.660 0.002 0.000 0.336 209 W C 0.712 177.155 176.519 -0.126 0.000 1.283 209 W CA -0.122 57.172 57.345 -0.086 0.000 1.224 209 W CB 0.918 30.282 29.460 -0.161 0.000 1.132 209 W HN 0.598 nan 8.180 nan 0.000 0.571 210 S N 2.261 118.043 115.700 0.136 0.000 2.661 210 S HA 0.754 5.225 4.470 0.002 0.000 0.265 210 S C 0.148 174.658 174.600 -0.150 0.000 1.225 210 S CA -0.833 57.357 58.200 -0.016 0.000 0.986 210 S CB 0.800 64.001 63.200 0.003 0.000 1.008 210 S HN 0.662 nan 8.310 nan 0.000 0.565 211 A N -0.317 122.419 122.820 -0.139 0.000 2.313 211 A HA 0.465 4.786 4.320 0.002 0.000 0.261 211 A C -0.309 177.173 177.584 -0.169 0.000 1.090 211 A CA -0.806 51.133 52.037 -0.164 0.000 0.807 211 A CB -0.376 18.587 19.000 -0.063 0.000 1.055 211 A HN 0.797 nan 8.150 nan 0.000 0.492 212 W N 0.660 121.944 121.300 -0.027 0.000 2.126 212 W HA 0.380 5.041 4.660 0.002 0.000 0.346 212 W C 1.107 177.599 176.519 -0.045 0.000 1.279 212 W CA 0.431 57.746 57.345 -0.050 0.000 1.259 212 W CB 0.637 30.059 29.460 -0.063 0.000 1.133 212 W HN 0.826 nan 8.180 nan 0.000 0.592 213 S N 0.874 116.705 115.700 0.217 0.000 2.669 213 S HA 0.270 4.742 4.470 0.002 0.000 0.270 213 S C -0.092 174.562 174.600 0.090 0.000 1.225 213 S CA -1.090 57.171 58.200 0.100 0.000 0.991 213 S CB 0.898 64.118 63.200 0.034 0.000 0.987 213 S HN 0.456 nan 8.310 nan 0.000 0.552 214 E N 2.483 122.717 120.200 0.056 0.000 2.502 214 E HA 0.133 4.484 4.350 0.002 0.000 0.261 214 E C -1.882 174.737 176.600 0.031 0.000 0.974 214 E CA -0.785 55.638 56.400 0.038 0.000 0.936 214 E CB -0.072 29.647 29.700 0.031 0.000 0.926 214 E HN 0.533 nan 8.360 nan 0.000 0.459 215 P HA 0.251 nan 4.420 nan 0.000 0.281 215 P C -0.665 176.650 177.300 0.025 0.000 1.281 215 P CA -0.472 62.628 63.100 -0.000 0.000 0.811 215 P CB 1.079 32.743 31.700 -0.059 0.000 1.154 216 V N -3.658 116.289 119.914 0.054 0.000 2.851 216 V HA 0.660 4.781 4.120 0.002 0.000 0.307 216 V C -0.573 175.571 176.094 0.083 0.000 1.129 216 V CA -0.624 61.727 62.300 0.085 0.000 0.932 216 V CB 1.492 33.400 31.823 0.142 0.000 1.024 216 V HN 0.517 nan 8.190 nan 0.000 0.426 217 S N 3.432 119.159 115.700 0.046 0.000 2.664 217 S HA 1.004 5.475 4.470 0.002 0.000 0.304 217 S C -0.743 173.909 174.600 0.085 0.000 1.099 217 S CA -0.704 57.498 58.200 0.004 0.000 1.003 217 S CB 1.709 64.880 63.200 -0.047 0.000 1.092 217 S HN 1.447 nan 8.310 nan 0.000 0.525 218 L N 1.512 122.795 121.223 0.099 0.000 2.643 218 L HA 0.457 4.798 4.340 0.002 0.000 0.257 218 L C -1.922 175.036 176.870 0.147 0.000 0.922 218 L CA -0.682 54.246 54.840 0.148 0.000 0.909 218 L CB 0.891 43.099 42.059 0.249 0.000 1.424 218 L HN 0.450 nan 8.230 nan 0.000 0.422 219 L N 2.367 123.652 121.223 0.104 0.000 2.453 219 L HA 0.597 4.938 4.340 0.002 0.000 0.261 219 L C 0.607 177.559 176.870 0.138 0.000 1.179 219 L CA 0.202 55.102 54.840 0.099 0.000 0.813 219 L CB 1.375 43.467 42.059 0.055 0.000 1.110 219 L HN 0.913 nan 8.230 nan 0.000 0.466 220 T N -0.329 114.314 114.554 0.148 0.000 2.952 220 T HA 0.617 4.968 4.350 0.002 0.000 0.286 220 T C -2.504 172.252 174.700 0.093 0.000 1.024 220 T CA -1.821 60.367 62.100 0.145 0.000 1.029 220 T CB 1.513 70.503 68.868 0.204 0.000 1.094 220 T HN 0.420 nan 8.240 nan 0.000 0.515 221 P HA 0.100 nan 4.420 nan 0.000 0.270 221 P C 0.887 178.216 177.300 0.049 0.000 1.223 221 P CA -0.192 62.938 63.100 0.050 0.000 0.785 221 P CB 0.766 32.490 31.700 0.040 0.000 0.923 222 S N 0.281 116.002 115.700 0.034 0.000 2.370 222 S HA -0.114 4.357 4.470 0.002 0.000 0.226 222 S C 0.596 175.214 174.600 0.031 0.000 1.033 222 S CA 1.375 59.593 58.200 0.029 0.000 1.011 222 S CB -0.576 62.636 63.200 0.019 0.000 0.852 222 S HN 0.700 nan 8.310 nan 0.000 0.457 223 D N 0.083 120.501 120.400 0.030 0.000 2.964 223 D HA 0.472 5.113 4.640 0.002 0.000 0.234 223 D C -0.825 175.495 176.300 0.034 0.000 1.223 223 D CA -0.554 53.464 54.000 0.030 0.000 0.889 223 D CB 1.514 42.327 40.800 0.022 0.000 1.609 223 D HN 0.190 nan 8.370 nan 0.000 0.523 224 L N 0.000 121.249 121.223 0.043 0.000 2.949 224 L HA 0.000 4.341 4.340 0.002 0.000 0.249 224 L CA 0.000 54.872 54.840 0.053 0.000 0.813 224 L CB 0.000 42.107 42.059 0.079 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502