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 3ko8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIVVTGGAG FIGSHLVDKL VELGYEVVVV DNLSSGRREF VNPSAELHVR DATA SEQUENCE DLKDYSWGAG IKGDVVFHFA ANPEVRLSTT EPIVHFNENV VATFNVLEWA DATA SEQUENCE RQTGVRTVVF ASSSTVYGDA DVIPTPEEEP YKPISVYGAA KAAGEVMCAT DATA SEQUENCE YARLFGVRCL AVRYANVVGP RLRHGVIYDF IMKLRRNPNV LEVLXXXXQR DATA SEQUENCE KSYLYVRDAV EATLAAWKKF EEMDAPFLAL NVGNVDAVRV LDIAQIVAEV DATA SEQUENCE LGLRPEIRLV XXXXXXXXXX GDVKYMTLAV TKLMKLTGWR PTMTSAEAVK DATA SEQUENCE KTAEDLAKEL W VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.457 176.300 0.261 0.000 1.140 1 M CA 0.000 55.438 55.300 0.230 0.000 0.988 1 M CB 0.000 32.771 32.600 0.284 0.000 1.302 2 R N 1.421 122.044 120.500 0.206 0.000 2.265 2 R HA 0.723 5.062 4.340 -0.000 0.000 0.319 2 R C -1.396 175.025 176.300 0.201 0.000 1.006 2 R CA -0.530 55.683 56.100 0.187 0.000 0.880 2 R CB 0.861 31.248 30.300 0.144 0.000 1.077 2 R HN 0.598 nan 8.270 nan 0.000 0.454 3 I N 4.972 125.652 120.570 0.183 0.000 2.406 3 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 3 I C -0.196 176.005 176.117 0.139 0.000 0.999 3 I CA -0.843 60.546 61.300 0.147 0.000 1.124 3 I CB 1.723 39.739 38.000 0.027 0.000 1.289 3 I HN 0.315 nan 8.210 nan 0.000 0.441 4 V N 6.899 126.929 119.914 0.194 0.000 2.427 4 V HA 0.420 4.540 4.120 -0.000 0.000 0.286 4 V C 0.054 176.234 176.094 0.144 0.000 1.034 4 V CA -0.626 61.779 62.300 0.175 0.000 0.893 4 V CB 2.212 34.191 31.823 0.259 0.000 0.982 4 V HN 0.442 nan 8.190 nan 0.000 0.452 5 V N 4.391 124.343 119.914 0.062 0.000 2.349 5 V HA 0.332 4.452 4.120 -0.000 0.000 0.284 5 V C 0.410 176.519 176.094 0.024 0.000 1.014 5 V CA -0.565 61.748 62.300 0.023 0.000 0.826 5 V CB 1.831 33.571 31.823 -0.139 0.000 1.009 5 V HN 1.027 nan 8.190 nan 0.000 0.431 6 T N 0.966 115.558 114.554 0.063 0.000 2.913 6 T HA 0.518 4.868 4.350 -0.000 0.000 0.297 6 T C 1.203 175.938 174.700 0.058 0.000 1.029 6 T CA 0.512 62.615 62.100 0.004 0.000 1.104 6 T CB 1.361 70.207 68.868 -0.037 0.000 0.964 6 T HN 1.825 nan 8.240 nan 0.000 0.532 7 G N 1.545 110.355 108.800 0.016 0.000 2.153 7 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.252 7 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.252 7 G C 0.990 175.910 174.900 0.032 0.000 0.994 7 G CA 0.228 45.350 45.100 0.038 0.000 0.698 7 G HN 1.466 nan 8.290 nan 0.000 0.521 8 G N -0.255 108.543 108.800 -0.004 0.000 2.625 8 G HA2 0.324 4.283 3.960 -0.000 0.000 0.214 8 G HA3 0.324 4.283 3.960 -0.000 0.000 0.214 8 G C 1.445 176.336 174.900 -0.014 0.000 1.132 8 G CA 1.618 46.688 45.100 -0.049 0.000 0.782 8 G HN 1.571 nan 8.290 nan 0.000 0.538 9 A N -0.132 122.708 122.820 0.033 0.000 2.308 9 A HA 0.612 4.932 4.320 -0.000 0.000 0.217 9 A C 1.453 179.156 177.584 0.199 0.000 1.216 9 A CA 0.641 52.728 52.037 0.084 0.000 0.864 9 A CB 0.053 19.073 19.000 0.033 0.000 0.902 9 A HN 0.450 nan 8.150 nan 0.000 0.499 10 G N -1.812 107.082 108.800 0.157 0.000 2.531 10 G HA2 0.378 4.338 3.960 -0.000 0.000 0.281 10 G HA3 0.378 4.338 3.960 -0.000 0.000 0.281 10 G C 0.601 175.625 174.900 0.206 0.000 1.382 10 G CA -0.103 45.139 45.100 0.237 0.000 1.045 10 G HN 0.153 nan 8.290 nan 0.000 0.533 11 F N -0.016 119.980 119.950 0.078 0.000 2.000 11 F HA -0.042 4.483 4.527 -0.003 0.000 0.295 11 F C 2.483 178.278 175.800 -0.009 0.000 1.159 11 F CA 1.646 59.620 58.000 -0.042 0.000 1.171 11 F CB -0.510 38.464 39.000 -0.043 0.000 0.971 11 F HN 0.203 nan 8.300 nan 0.000 0.479 12 I N 0.497 120.728 120.570 -0.565 0.000 2.252 12 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 12 I C 2.740 178.652 176.117 -0.341 0.000 1.102 12 I CA 1.343 62.262 61.300 -0.634 0.000 1.385 12 I CB -1.486 36.285 38.000 -0.382 0.000 1.064 12 I HN 0.403 nan 8.210 nan 0.000 0.414 13 G N 0.933 109.628 108.800 -0.175 0.000 2.442 13 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 13 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 13 G C 1.822 176.566 174.900 -0.259 0.000 1.141 13 G CA 1.216 46.172 45.100 -0.240 0.000 0.763 13 G HN 0.520 nan 8.290 nan 0.000 0.554 14 S N -0.323 115.247 115.700 -0.218 0.000 2.383 14 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 14 S C 2.052 176.443 174.600 -0.348 0.000 1.026 14 S CA 1.302 59.353 58.200 -0.247 0.000 0.981 14 S CB -0.630 62.433 63.200 -0.228 0.000 0.818 14 S HN 0.510 nan 8.310 nan 0.000 0.472 15 H N 0.756 119.641 119.070 -0.307 0.000 2.395 15 H HA 0.126 4.684 4.556 0.003 0.000 0.299 15 H C 2.192 177.346 175.328 -0.290 0.000 1.070 15 H CA 1.412 57.281 56.048 -0.298 0.000 1.356 15 H CB -0.378 29.152 29.762 -0.388 0.000 1.401 15 H HN 0.403 nan 8.280 nan 0.000 0.524 16 L N 0.677 121.741 121.223 -0.264 0.000 2.046 16 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 16 L C 2.311 178.959 176.870 -0.369 0.000 1.077 16 L CA 1.061 55.668 54.840 -0.388 0.000 0.747 16 L CB -0.657 41.011 42.059 -0.651 0.000 0.896 16 L HN -0.081 nan 8.230 nan 0.000 0.432 17 V N 0.085 119.806 119.914 -0.321 0.000 2.343 17 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 17 V C 2.307 178.311 176.094 -0.149 0.000 1.051 17 V CA 1.978 64.134 62.300 -0.240 0.000 1.036 17 V CB -0.804 30.912 31.823 -0.178 0.000 0.654 17 V HN 0.477 nan 8.190 nan 0.000 0.451 18 D N -0.117 120.204 120.400 -0.132 0.000 2.104 18 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 18 D C 2.185 178.462 176.300 -0.038 0.000 0.994 18 D CA 1.528 55.486 54.000 -0.071 0.000 0.830 18 D CB -0.185 40.577 40.800 -0.062 0.000 0.959 18 D HN 0.291 nan 8.370 nan 0.000 0.452 19 K N 0.678 121.045 120.400 -0.054 0.000 2.057 19 K HA -0.002 4.317 4.320 -0.000 0.000 0.206 19 K C 2.210 178.824 176.600 0.024 0.000 1.050 19 K CA 0.625 56.904 56.287 -0.013 0.000 0.935 19 K CB -0.496 31.987 32.500 -0.028 0.000 0.715 19 K HN 0.103 nan 8.250 nan 0.000 0.439 20 L N -0.282 120.918 121.223 -0.038 0.000 2.083 20 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 20 L C 2.200 179.188 176.870 0.197 0.000 1.083 20 L CA 0.845 55.730 54.840 0.075 0.000 0.752 20 L CB -0.383 41.578 42.059 -0.164 0.000 0.899 20 L HN -0.005 nan 8.230 nan 0.000 0.433 21 V N -0.049 119.908 119.914 0.072 0.000 2.358 21 V HA -0.282 3.837 4.120 -0.000 0.000 0.246 21 V C 2.481 178.612 176.094 0.060 0.000 1.047 21 V CA 1.998 64.338 62.300 0.066 0.000 1.035 21 V CB -0.372 31.464 31.823 0.022 0.000 0.658 21 V HN 0.540 nan 8.190 nan 0.000 0.452 22 E N 0.165 120.396 120.200 0.053 0.000 2.153 22 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 22 E C 1.981 178.613 176.600 0.054 0.000 0.988 22 E CA 1.206 57.633 56.400 0.046 0.000 0.811 22 E CB -0.138 29.588 29.700 0.043 0.000 0.746 22 E HN 0.604 nan 8.360 nan 0.000 0.466 23 L N -0.676 120.607 121.223 0.099 0.000 2.552 23 L HA 0.174 4.514 4.340 -0.000 0.000 0.227 23 L C 1.561 178.394 176.870 -0.062 0.000 1.146 23 L CA 0.540 55.431 54.840 0.084 0.000 0.858 23 L CB 0.124 42.336 42.059 0.254 0.000 0.969 23 L HN 0.499 nan 8.230 nan 0.000 0.451 24 G N -1.764 107.014 108.800 -0.036 0.000 2.179 24 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 24 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 24 G C 0.031 174.842 174.900 -0.149 0.000 0.990 24 G CA -0.558 44.472 45.100 -0.116 0.000 0.646 24 G HN 0.193 nan 8.290 nan 0.000 0.517 25 Y N 1.400 121.738 120.300 0.063 0.000 2.379 25 Y HA 0.457 5.006 4.550 -0.002 0.000 0.337 25 Y C 1.142 177.075 175.900 0.055 0.000 1.238 25 Y CA -0.062 58.085 58.100 0.079 0.000 1.405 25 Y CB 0.524 39.045 38.460 0.102 0.000 1.310 25 Y HN 0.182 nan 8.280 nan 0.000 0.569 26 E N 1.683 122.016 120.200 0.221 0.000 2.105 26 E HA 0.327 4.677 4.350 -0.000 0.000 0.285 26 E C -1.207 175.484 176.600 0.151 0.000 1.055 26 E CA -0.435 56.052 56.400 0.144 0.000 0.843 26 E CB 0.920 30.694 29.700 0.124 0.000 1.067 26 E HN 0.243 nan 8.360 nan 0.000 0.398 27 V N 3.992 123.971 119.914 0.108 0.000 2.435 27 V HA 0.245 4.365 4.120 -0.000 0.000 0.290 27 V C -0.013 176.127 176.094 0.076 0.000 1.030 27 V CA -0.836 61.508 62.300 0.073 0.000 0.881 27 V CB 1.717 33.551 31.823 0.019 0.000 0.983 27 V HN 0.382 nan 8.190 nan 0.000 0.445 28 V N 5.582 125.551 119.914 0.091 0.000 2.384 28 V HA 0.439 4.558 4.120 -0.000 0.000 0.287 28 V C -0.102 176.054 176.094 0.103 0.000 1.020 28 V CA -0.548 61.830 62.300 0.130 0.000 0.850 28 V CB 1.828 33.736 31.823 0.141 0.000 0.987 28 V HN 0.619 nan 8.190 nan 0.000 0.436 29 V N 5.804 125.784 119.914 0.110 0.000 2.472 29 V HA 0.533 4.652 4.120 -0.000 0.000 0.290 29 V C -0.191 175.969 176.094 0.110 0.000 1.037 29 V CA -0.459 61.881 62.300 0.067 0.000 0.908 29 V CB 1.995 33.835 31.823 0.027 0.000 0.985 29 V HN 0.606 nan 8.190 nan 0.000 0.454 30 V N 4.260 124.212 119.914 0.064 0.000 2.483 30 V HA 0.632 4.752 4.120 -0.000 0.000 0.297 30 V C -0.726 175.373 176.094 0.009 0.000 1.027 30 V CA -0.380 61.962 62.300 0.070 0.000 0.855 30 V CB 1.767 33.625 31.823 0.059 0.000 0.995 30 V HN 0.970 nan 8.190 nan 0.000 0.424 31 D N 3.117 123.529 120.400 0.020 0.000 2.769 31 D HA 0.161 4.801 4.640 -0.000 0.000 0.219 31 D C -0.180 176.120 176.300 0.001 0.000 1.245 31 D CA -0.353 53.645 54.000 -0.003 0.000 0.801 31 D CB 2.218 43.021 40.800 0.006 0.000 1.598 31 D HN 0.543 nan 8.370 nan 0.000 0.485 32 N N 3.669 122.363 118.700 -0.011 0.000 2.336 32 N HA 0.028 4.767 4.740 -0.000 0.000 0.189 32 N C 0.998 176.501 175.510 -0.011 0.000 1.113 32 N CA 0.042 53.089 53.050 -0.006 0.000 0.858 32 N CB -0.310 38.170 38.487 -0.011 0.000 0.970 32 N HN 0.634 nan 8.380 nan 0.000 0.471 33 L N 0.253 121.468 121.223 -0.014 0.000 4.001 33 L HA -0.300 4.040 4.340 -0.000 0.000 0.413 33 L C 1.353 178.208 176.870 -0.025 0.000 1.185 33 L CA 0.574 55.398 54.840 -0.026 0.000 0.963 33 L CB -2.584 39.453 42.059 -0.037 0.000 1.976 33 L HN 0.388 nan 8.230 nan 0.000 0.939 34 S N -1.649 114.041 115.700 -0.016 0.000 2.377 34 S HA -0.081 4.388 4.470 -0.000 0.000 0.223 34 S C 1.610 176.202 174.600 -0.014 0.000 1.030 34 S CA 0.973 59.164 58.200 -0.016 0.000 0.970 34 S CB 0.115 63.306 63.200 -0.016 0.000 0.830 34 S HN 0.665 nan 8.310 nan 0.000 0.473 35 S N 0.027 115.724 115.700 -0.003 0.000 2.604 35 S HA 0.486 4.955 4.470 -0.000 0.000 0.235 35 S C 0.916 175.548 174.600 0.054 0.000 1.043 35 S CA -0.116 58.092 58.200 0.014 0.000 0.997 35 S CB -0.102 63.097 63.200 -0.003 0.000 0.956 35 S HN 0.662 nan 8.310 nan 0.000 0.535 36 G N 1.488 110.312 108.800 0.041 0.000 2.557 36 G HA2 0.667 4.627 3.960 -0.000 0.000 0.292 36 G HA3 0.667 4.627 3.960 -0.000 0.000 0.292 36 G C -0.722 174.121 174.900 -0.096 0.000 1.237 36 G CA -0.786 44.351 45.100 0.062 0.000 0.978 36 G HN 0.189 nan 8.290 nan 0.000 0.498 37 R N -0.751 119.598 120.500 -0.250 0.000 2.673 37 R HA 0.314 4.653 4.340 -0.000 0.000 0.281 37 R C 0.881 176.985 176.300 -0.327 0.000 0.991 37 R CA -0.870 54.956 56.100 -0.457 0.000 0.896 37 R CB 2.147 31.826 30.300 -1.035 0.000 1.201 37 R HN 0.633 nan 8.270 nan 0.000 0.457 38 R N 0.908 121.282 120.500 -0.211 0.000 2.159 38 R HA -0.150 4.189 4.340 -0.000 0.000 0.237 38 R C 0.919 177.153 176.300 -0.110 0.000 1.131 38 R CA 1.586 57.613 56.100 -0.122 0.000 0.982 38 R CB 0.142 30.388 30.300 -0.090 0.000 0.868 38 R HN 0.565 nan 8.270 nan 0.000 0.453 39 E N -0.391 119.697 120.200 -0.188 0.000 2.338 39 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 39 E C 0.826 177.479 176.600 0.089 0.000 1.007 39 E CA 0.824 57.173 56.400 -0.085 0.000 0.849 39 E CB 0.004 29.636 29.700 -0.115 0.000 0.774 39 E HN 0.257 nan 8.360 nan 0.000 0.506 40 F N -0.223 119.700 119.950 -0.045 0.000 2.789 40 F HA 0.112 4.638 4.527 -0.002 0.000 0.300 40 F C 0.607 176.350 175.800 -0.094 0.000 1.132 40 F CA -0.568 57.385 58.000 -0.078 0.000 1.404 40 F CB -0.276 38.674 39.000 -0.084 0.000 1.114 40 F HN -0.250 nan 8.300 nan 0.000 0.584 41 V N 1.919 121.890 119.914 0.096 0.000 2.455 41 V HA 0.039 4.158 4.120 -0.000 0.000 0.273 41 V C 0.700 176.798 176.094 0.008 0.000 1.045 41 V CA -0.982 61.335 62.300 0.028 0.000 0.976 41 V CB 0.485 32.311 31.823 0.005 0.000 0.993 41 V HN 0.169 nan 8.190 nan 0.000 0.475 42 N N 6.575 125.267 118.700 -0.013 0.000 2.412 42 N HA 0.023 4.762 4.740 -0.000 0.000 0.258 42 N C -1.596 173.911 175.510 -0.005 0.000 1.236 42 N CA -0.928 52.114 53.050 -0.014 0.000 0.882 42 N CB 1.693 40.165 38.487 -0.025 0.000 1.066 42 N HN 0.328 nan 8.380 nan 0.000 0.465 43 P HA -0.042 nan 4.420 nan 0.000 0.219 43 P C 0.843 178.144 177.300 0.002 0.000 1.146 43 P CA 1.040 64.140 63.100 -0.000 0.000 0.808 43 P CB 0.301 32.003 31.700 0.003 0.000 0.779 44 S N -1.179 114.524 115.700 0.005 0.000 2.489 44 S HA 0.153 4.623 4.470 -0.000 0.000 0.228 44 S C 1.112 175.722 174.600 0.017 0.000 0.995 44 S CA 0.249 58.457 58.200 0.012 0.000 0.934 44 S CB -0.469 62.741 63.200 0.016 0.000 0.771 44 S HN 0.155 nan 8.310 nan 0.000 0.522 45 A N 1.642 124.468 122.820 0.011 0.000 2.322 45 A HA 0.417 4.736 4.320 -0.000 0.000 0.269 45 A C 0.080 177.675 177.584 0.017 0.000 1.094 45 A CA -0.446 51.601 52.037 0.017 0.000 0.807 45 A CB 0.314 19.315 19.000 0.002 0.000 1.047 45 A HN 0.340 nan 8.150 nan 0.000 0.487 46 E N 1.506 121.732 120.200 0.042 0.000 2.081 46 E HA 0.392 4.742 4.350 -0.000 0.000 0.281 46 E C -1.312 175.303 176.600 0.025 0.000 0.986 46 E CA -0.577 55.840 56.400 0.029 0.000 0.796 46 E CB 0.660 30.422 29.700 0.103 0.000 1.085 46 E HN 0.543 nan 8.360 nan 0.000 0.398 47 L N 6.111 127.287 121.223 -0.078 0.000 2.305 47 L HA 0.267 4.607 4.340 -0.000 0.000 0.281 47 L C -1.183 175.541 176.870 -0.243 0.000 1.085 47 L CA -0.137 54.658 54.840 -0.075 0.000 0.813 47 L CB 0.803 42.826 42.059 -0.060 0.000 1.157 47 L HN 0.575 nan 8.230 nan 0.000 0.436 48 H N 4.826 123.904 119.070 0.013 0.000 2.727 48 H HA 0.349 4.907 4.556 0.004 0.000 0.330 48 H C -1.023 174.315 175.328 0.018 0.000 0.986 48 H CA -0.712 55.347 56.048 0.017 0.000 1.251 48 H CB 1.919 31.697 29.762 0.027 0.000 1.493 48 H HN 0.364 nan 8.280 nan 0.000 0.515 49 V N 6.112 126.076 119.914 0.082 0.000 2.339 49 V HA 0.233 4.352 4.120 -0.000 0.000 0.261 49 V C 0.387 176.526 176.094 0.075 0.000 1.058 49 V CA -0.279 62.053 62.300 0.054 0.000 0.897 49 V CB -0.135 31.698 31.823 0.017 0.000 1.052 49 V HN 0.565 nan 8.190 nan 0.000 0.480 50 R N 2.548 123.099 120.500 0.085 0.000 2.867 50 R HA 0.513 4.853 4.340 -0.000 0.000 0.268 50 R C -1.271 175.066 176.300 0.061 0.000 1.014 50 R CA -0.912 55.249 56.100 0.103 0.000 0.946 50 R CB 2.235 32.647 30.300 0.185 0.000 1.208 50 R HN 0.577 nan 8.270 nan 0.000 0.477 51 D N 1.509 121.951 120.400 0.070 0.000 2.381 51 D HA 0.168 4.808 4.640 -0.000 0.000 0.235 51 D C 0.573 176.876 176.300 0.005 0.000 1.068 51 D CA -0.593 53.418 54.000 0.019 0.000 0.832 51 D CB 1.204 42.022 40.800 0.031 0.000 1.101 51 D HN 0.182 nan 8.370 nan 0.000 0.515 52 L N 3.591 124.717 121.223 -0.161 0.000 2.450 52 L HA -0.011 4.329 4.340 -0.000 0.000 0.224 52 L C 2.073 178.854 176.870 -0.148 0.000 1.149 52 L CA 1.143 55.757 54.840 -0.377 0.000 0.816 52 L CB -0.454 41.246 42.059 -0.599 0.000 0.932 52 L HN 0.452 nan 8.230 nan 0.000 0.449 53 K N -0.680 119.696 120.400 -0.041 0.000 2.365 53 K HA -0.035 4.285 4.320 -0.000 0.000 0.199 53 K C -0.034 176.628 176.600 0.103 0.000 1.045 53 K CA 0.262 56.560 56.287 0.018 0.000 0.962 53 K CB -0.009 32.501 32.500 0.017 0.000 0.759 53 K HN 0.294 nan 8.250 nan 0.000 0.469 54 D N 0.141 120.625 120.400 0.139 0.000 2.312 54 D HA -0.036 4.603 4.640 -0.000 0.000 0.252 54 D C 0.499 176.984 176.300 0.308 0.000 1.150 54 D CA -0.061 54.058 54.000 0.198 0.000 0.870 54 D CB 0.894 41.795 40.800 0.169 0.000 1.153 54 D HN 0.023 nan 8.370 nan 0.000 0.457 55 Y N 2.515 122.915 120.300 0.166 0.000 2.256 55 Y HA -0.268 4.282 4.550 0.000 0.000 0.288 55 Y C 2.081 178.046 175.900 0.108 0.000 1.155 55 Y CA 1.853 60.060 58.100 0.179 0.000 1.203 55 Y CB 0.176 38.715 38.460 0.132 0.000 0.980 55 Y HN 0.348 nan 8.280 nan 0.000 0.530 56 S N 1.128 116.908 115.700 0.134 0.000 2.710 56 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 56 S C 1.704 176.190 174.600 -0.189 0.000 0.948 56 S CA -0.105 58.057 58.200 -0.062 0.000 0.949 56 S CB -1.439 61.785 63.200 0.040 0.000 0.778 56 S HN 0.727 nan 8.310 nan 0.000 0.498 57 W N 1.823 123.055 121.300 -0.114 0.000 2.313 57 W HA -0.020 4.639 4.660 -0.002 0.000 0.293 57 W C 1.070 177.442 176.519 -0.244 0.000 1.216 57 W CA 0.959 58.207 57.345 -0.161 0.000 1.223 57 W CB -1.320 28.022 29.460 -0.197 0.000 1.138 57 W HN 0.466 nan 8.180 nan 0.000 0.535 58 G N 0.603 108.334 108.800 -1.781 0.000 3.371 58 G HA2 0.364 4.324 3.960 -0.000 0.000 0.248 58 G HA3 0.364 4.324 3.960 -0.000 0.000 0.248 58 G C 0.494 175.000 174.900 -0.658 0.000 1.161 58 G CA 0.046 44.044 45.100 -1.836 0.000 0.796 58 G HN 0.380 nan 8.290 nan 0.000 0.539 59 A N -0.100 122.473 122.820 -0.411 0.000 2.548 59 A HA 0.487 4.806 4.320 -0.000 0.000 0.247 59 A C 1.745 179.238 177.584 -0.150 0.000 1.067 59 A CA 0.923 52.843 52.037 -0.194 0.000 0.757 59 A CB -0.235 18.690 19.000 -0.125 0.000 0.996 59 A HN 1.596 nan 8.150 nan 0.000 0.504 60 G N 1.583 110.328 108.800 -0.092 0.000 2.205 60 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.261 60 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.261 60 G C 0.148 174.997 174.900 -0.086 0.000 0.980 60 G CA 0.428 45.486 45.100 -0.069 0.000 0.632 60 G HN 0.844 nan 8.290 nan 0.000 0.533 61 I N 0.617 121.130 120.570 -0.095 0.000 2.336 61 I HA 0.541 4.711 4.170 -0.000 0.000 0.292 61 I C 0.114 176.359 176.117 0.214 0.000 0.991 61 I CA -0.793 60.468 61.300 -0.066 0.000 1.227 61 I CB 1.734 39.574 38.000 -0.267 0.000 1.366 61 I HN 0.010 nan 8.210 nan 0.000 0.466 62 K N 4.234 124.725 120.400 0.152 0.000 2.316 62 K HA 0.847 5.166 4.320 -0.000 0.000 0.251 62 K C -0.749 175.963 176.600 0.187 0.000 0.934 62 K CA -0.491 55.886 56.287 0.149 0.000 0.802 62 K CB 2.204 34.726 32.500 0.037 0.000 1.171 62 K HN 0.742 nan 8.250 nan 0.000 0.426 63 G N 1.454 110.353 108.800 0.166 0.000 2.698 63 G HA2 0.230 4.190 3.960 -0.000 0.000 0.293 63 G HA3 0.230 4.190 3.960 -0.000 0.000 0.293 63 G C -0.796 174.156 174.900 0.088 0.000 1.437 63 G CA -0.645 44.563 45.100 0.181 0.000 0.852 63 G HN 0.574 nan 8.290 nan 0.000 0.499 64 D N -1.055 119.416 120.400 0.119 0.000 2.301 64 D HA 0.115 4.755 4.640 -0.000 0.000 0.206 64 D C 0.650 177.024 176.300 0.124 0.000 0.979 64 D CA 0.937 54.997 54.000 0.100 0.000 0.874 64 D CB 1.310 42.195 40.800 0.141 0.000 0.968 64 D HN 0.129 nan 8.370 nan 0.000 0.510 65 V N 0.807 120.817 119.914 0.160 0.000 2.888 65 V HA 0.348 4.468 4.120 -0.000 0.000 0.309 65 V C -0.780 175.394 176.094 0.134 0.000 1.114 65 V CA -0.962 61.412 62.300 0.122 0.000 0.940 65 V CB 3.237 35.136 31.823 0.127 0.000 1.021 65 V HN -0.183 nan 8.190 nan 0.000 0.426 66 V N 4.650 124.619 119.914 0.091 0.000 2.588 66 V HA 0.645 4.764 4.120 -0.000 0.000 0.304 66 V C -1.422 174.676 176.094 0.006 0.000 1.042 66 V CA -0.389 62.024 62.300 0.188 0.000 0.877 66 V CB 1.714 33.789 31.823 0.420 0.000 0.996 66 V HN 0.685 nan 8.190 nan 0.000 0.425 67 F N 6.307 126.262 119.950 0.008 0.000 2.350 67 F HA 0.408 4.936 4.527 0.002 0.000 0.365 67 F C 0.594 176.582 175.800 0.313 0.000 1.122 67 F CA -0.260 57.779 58.000 0.065 0.000 1.139 67 F CB 0.602 39.428 39.000 -0.290 0.000 1.220 67 F HN 0.604 nan 8.300 nan 0.000 0.499 68 H N 5.215 124.519 119.070 0.391 0.000 2.908 68 H HA 0.160 4.716 4.556 -0.001 0.000 0.269 68 H C -0.388 175.119 175.328 0.299 0.000 1.303 68 H CA -0.193 56.015 56.048 0.267 0.000 1.341 68 H CB 0.285 30.150 29.762 0.172 0.000 1.519 68 H HN 0.598 nan 8.280 nan 0.000 0.505 69 F N 2.516 122.381 119.950 -0.141 0.000 2.682 69 F HA 0.293 4.820 4.527 0.001 0.000 0.308 69 F C 1.368 177.026 175.800 -0.237 0.000 1.093 69 F CA -0.074 57.800 58.000 -0.210 0.000 1.244 69 F CB 0.185 39.127 39.000 -0.097 0.000 1.052 69 F HN 0.503 nan 8.300 nan 0.000 0.573 70 A N 1.158 123.929 122.820 -0.083 0.000 2.477 70 A HA 0.675 4.995 4.320 -0.000 0.000 0.246 70 A C 0.259 177.761 177.584 -0.137 0.000 1.078 70 A CA 0.724 52.722 52.037 -0.065 0.000 0.770 70 A CB -0.235 18.752 19.000 -0.022 0.000 1.011 70 A HN 0.441 nan 8.150 nan 0.000 0.494 71 A N 2.441 125.216 122.820 -0.075 0.000 2.522 71 A HA 0.507 4.827 4.320 -0.000 0.000 0.294 71 A C -0.584 177.004 177.584 0.007 0.000 1.001 71 A CA -0.515 51.487 52.037 -0.059 0.000 0.642 71 A CB 0.225 19.159 19.000 -0.110 0.000 1.326 71 A HN 1.333 nan 8.150 nan 0.000 0.435 72 N N 1.468 120.208 118.700 0.066 0.000 2.508 72 N HA 0.384 5.124 4.740 -0.000 0.000 0.264 72 N C -2.544 173.029 175.510 0.105 0.000 1.216 72 N CA -0.789 52.308 53.050 0.080 0.000 0.943 72 N CB 0.189 38.748 38.487 0.120 0.000 1.113 72 N HN 0.460 nan 8.380 nan 0.000 0.447 73 P HA 0.031 nan 4.420 nan 0.000 0.269 73 P C -0.472 176.642 177.300 -0.310 0.000 1.209 73 P CA -0.011 62.903 63.100 -0.310 0.000 0.776 73 P CB 0.580 31.758 31.700 -0.870 0.000 0.876 74 E N 1.666 121.632 120.200 -0.390 0.000 1.814 74 E HA 0.334 4.684 4.350 -0.000 0.000 0.264 74 E C -1.011 175.354 176.600 -0.391 0.000 1.179 74 E CA -0.456 55.523 56.400 -0.702 0.000 0.972 74 E CB -0.135 29.242 29.700 -0.538 0.000 1.077 74 E HN 0.202 nan 8.360 nan 0.000 0.417 75 V N 4.027 123.747 119.914 -0.324 0.000 3.098 75 V HA 0.296 4.415 4.120 -0.000 0.000 0.294 75 V C -0.776 175.258 176.094 -0.101 0.000 1.351 75 V CA -0.773 61.430 62.300 -0.162 0.000 0.999 75 V CB 1.650 33.415 31.823 -0.097 0.000 1.104 75 V HN 0.852 nan 8.190 nan 0.000 0.438 76 R N 4.043 124.509 120.500 -0.057 0.000 3.301 76 R HA -0.206 4.134 4.340 -0.000 0.000 0.249 76 R C 0.935 177.245 176.300 0.017 0.000 0.964 76 R CA 0.927 57.019 56.100 -0.014 0.000 0.653 76 R CB -1.636 28.667 30.300 0.005 0.000 1.043 76 R HN 0.732 nan 8.270 nan 0.000 0.454 77 L N -0.370 120.842 121.223 -0.018 0.000 2.042 77 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 77 L C 2.515 179.476 176.870 0.152 0.000 1.076 77 L CA 2.145 57.003 54.840 0.029 0.000 0.749 77 L CB -0.549 41.417 42.059 -0.154 0.000 0.893 77 L HN 0.536 nan 8.230 nan 0.000 0.432 78 S N -2.477 113.265 115.700 0.069 0.000 2.515 78 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 78 S C 1.780 176.427 174.600 0.078 0.000 0.987 78 S CA 1.257 59.503 58.200 0.077 0.000 0.936 78 S CB -0.315 62.908 63.200 0.037 0.000 0.766 78 S HN 0.402 nan 8.310 nan 0.000 0.528 79 T N 1.010 115.606 114.554 0.071 0.000 3.086 79 T HA 0.237 4.587 4.350 -0.000 0.000 0.250 79 T C 0.262 174.976 174.700 0.024 0.000 1.074 79 T CA 0.112 62.237 62.100 0.042 0.000 0.988 79 T CB -0.219 68.665 68.868 0.027 0.000 0.988 79 T HN 0.405 nan 8.240 nan 0.000 0.530 80 T N 2.823 117.396 114.554 0.031 0.000 2.875 80 T HA 0.346 4.696 4.350 -0.000 0.000 0.284 80 T C -0.325 174.304 174.700 -0.119 0.000 0.995 80 T CA -0.681 61.356 62.100 -0.106 0.000 1.060 80 T CB 1.335 70.037 68.868 -0.276 0.000 0.967 80 T HN 0.172 nan 8.240 nan 0.000 0.476 81 E N 3.358 123.485 120.200 -0.121 0.000 2.392 81 E HA 0.063 4.413 4.350 -0.000 0.000 0.264 81 E C -1.582 174.985 176.600 -0.054 0.000 1.024 81 E CA -1.814 54.553 56.400 -0.055 0.000 0.903 81 E CB 0.731 30.408 29.700 -0.039 0.000 0.963 81 E HN 0.320 nan 8.360 nan 0.000 0.432 82 P HA -0.177 nan 4.420 nan 0.000 0.216 82 P C 1.438 178.821 177.300 0.138 0.000 1.150 82 P CA 0.774 63.971 63.100 0.162 0.000 0.843 82 P CB 0.131 31.893 31.700 0.104 0.000 0.787 83 I N -1.015 119.596 120.570 0.069 0.000 2.454 83 I HA -0.167 4.003 4.170 -0.000 0.000 0.254 83 I C 1.848 178.039 176.117 0.123 0.000 1.156 83 I CA 1.407 62.771 61.300 0.106 0.000 1.433 83 I CB -0.610 37.417 38.000 0.046 0.000 1.082 83 I HN -0.225 nan 8.210 nan 0.000 0.432 84 V N 0.186 120.107 119.914 0.010 0.000 2.323 84 V HA -0.300 3.819 4.120 -0.000 0.000 0.244 84 V C 2.317 178.408 176.094 -0.005 0.000 1.041 84 V CA 2.276 64.551 62.300 -0.043 0.000 1.025 84 V CB -1.034 30.699 31.823 -0.151 0.000 0.656 84 V HN 0.496 nan 8.190 nan 0.000 0.451 85 H N -1.399 117.733 119.070 0.103 0.000 2.353 85 H HA -0.201 4.354 4.556 -0.001 0.000 0.300 85 H C 2.068 177.423 175.328 0.044 0.000 1.090 85 H CA 2.164 58.266 56.048 0.089 0.000 1.327 85 H CB -0.182 29.663 29.762 0.138 0.000 1.383 85 H HN 0.422 nan 8.280 nan 0.000 0.508 86 F N 1.781 121.788 119.950 0.095 0.000 2.102 86 F HA -0.225 4.302 4.527 0.000 0.000 0.298 86 F C 1.954 177.756 175.800 0.003 0.000 1.105 86 F CA 1.321 59.336 58.000 0.025 0.000 1.239 86 F CB -0.200 38.809 39.000 0.015 0.000 0.991 86 F HN 0.050 nan 8.300 nan 0.000 0.474 87 N N 0.435 119.152 118.700 0.028 0.000 2.142 87 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 87 N C 1.651 177.090 175.510 -0.117 0.000 1.023 87 N CA 1.401 54.408 53.050 -0.073 0.000 0.852 87 N CB -0.468 38.052 38.487 0.055 0.000 0.998 87 N HN 0.375 nan 8.380 nan 0.000 0.424 88 E N 0.211 120.371 120.200 -0.066 0.000 2.358 88 E HA 0.002 4.352 4.350 -0.000 0.000 0.195 88 E C 0.730 177.269 176.600 -0.101 0.000 1.010 88 E CA 0.554 56.915 56.400 -0.065 0.000 0.856 88 E CB -0.058 29.630 29.700 -0.020 0.000 0.795 88 E HN 0.477 nan 8.360 nan 0.000 0.504 89 N N -0.850 117.754 118.700 -0.161 0.000 2.724 89 N HA -0.024 4.716 4.740 -0.000 0.000 0.226 89 N C 1.810 177.201 175.510 -0.198 0.000 1.030 89 N CA 0.457 53.397 53.050 -0.184 0.000 1.038 89 N CB 0.215 38.527 38.487 -0.291 0.000 1.475 89 N HN -0.150 nan 8.380 nan 0.000 0.472 90 V N 0.773 120.472 119.914 -0.359 0.000 2.283 90 V HA -0.120 4.000 4.120 -0.000 0.000 0.243 90 V C 2.133 178.006 176.094 -0.369 0.000 1.039 90 V CA 1.286 63.331 62.300 -0.425 0.000 1.016 90 V CB -0.583 30.813 31.823 -0.711 0.000 0.650 90 V HN 0.100 nan 8.190 nan 0.000 0.449 91 V N 0.500 120.121 119.914 -0.487 0.000 2.295 91 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 91 V C 2.765 178.817 176.094 -0.070 0.000 1.049 91 V CA 2.014 64.188 62.300 -0.211 0.000 1.024 91 V CB -1.209 30.511 31.823 -0.173 0.000 0.648 91 V HN 0.541 nan 8.190 nan 0.000 0.447 92 A N -0.220 122.522 122.820 -0.131 0.000 1.883 92 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 92 A C 2.403 179.844 177.584 -0.239 0.000 1.186 92 A CA 2.630 54.569 52.037 -0.163 0.000 0.624 92 A CB -1.044 17.880 19.000 -0.128 0.000 0.822 92 A HN 0.498 nan 8.150 nan 0.000 0.444 93 T N -0.951 113.513 114.554 -0.149 0.000 2.788 93 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 93 T C 1.589 176.115 174.700 -0.290 0.000 1.044 93 T CA 1.492 63.446 62.100 -0.243 0.000 1.139 93 T CB -0.368 68.413 68.868 -0.145 0.000 0.867 93 T HN 0.491 nan 8.240 nan 0.000 0.454 94 F N 2.973 122.760 119.950 -0.272 0.000 2.134 94 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 94 F C 1.982 177.695 175.800 -0.145 0.000 1.097 94 F CA 1.058 58.922 58.000 -0.225 0.000 1.264 94 F CB -0.446 38.485 39.000 -0.115 0.000 1.001 94 F HN 0.036 nan 8.300 nan 0.000 0.479 95 N N 0.421 119.068 118.700 -0.088 0.000 2.223 95 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 95 N C 2.055 177.572 175.510 0.011 0.000 1.016 95 N CA 1.550 54.569 53.050 -0.052 0.000 0.863 95 N CB -0.672 37.894 38.487 0.131 0.000 0.983 95 N HN 0.271 nan 8.380 nan 0.000 0.429 96 V N 1.382 121.172 119.914 -0.206 0.000 2.358 96 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 96 V C 2.325 178.417 176.094 -0.003 0.000 1.047 96 V CA 1.056 63.297 62.300 -0.097 0.000 1.035 96 V CB -0.428 31.003 31.823 -0.652 0.000 0.658 96 V HN 0.216 nan 8.190 nan 0.000 0.452 97 L N -0.598 120.414 121.223 -0.350 0.000 2.083 97 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 97 L C 2.727 179.370 176.870 -0.378 0.000 1.083 97 L CA 1.301 55.844 54.840 -0.496 0.000 0.752 97 L CB -0.617 40.771 42.059 -1.118 0.000 0.899 97 L HN 0.294 nan 8.230 nan 0.000 0.433 98 E N -0.491 119.421 120.200 -0.480 0.000 2.077 98 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 98 E C 1.820 178.311 176.600 -0.182 0.000 0.989 98 E CA 1.387 57.603 56.400 -0.306 0.000 0.800 98 E CB -0.279 29.166 29.700 -0.425 0.000 0.746 98 E HN 0.603 nan 8.360 nan 0.000 0.452 99 W N 1.567 122.681 121.300 -0.310 0.000 2.363 99 W HA -0.141 4.520 4.660 0.001 0.000 0.296 99 W C 2.238 178.645 176.519 -0.186 0.000 1.212 99 W CA 2.266 59.430 57.345 -0.301 0.000 1.260 99 W CB -0.319 28.945 29.460 -0.328 0.000 1.131 99 W HN 0.029 nan 8.180 nan 0.000 0.530 100 A N 1.063 123.813 122.820 -0.117 0.000 1.877 100 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 100 A C 2.162 179.550 177.584 -0.326 0.000 1.186 100 A CA 1.918 53.736 52.037 -0.365 0.000 0.620 100 A CB -1.067 17.915 19.000 -0.030 0.000 0.822 100 A HN 0.455 nan 8.150 nan 0.000 0.443 101 R N -0.412 119.975 120.500 -0.188 0.000 2.073 101 R HA -0.171 4.168 4.340 -0.000 0.000 0.234 101 R C 2.230 178.360 176.300 -0.285 0.000 1.134 101 R CA 1.909 57.877 56.100 -0.219 0.000 0.952 101 R CB -0.328 29.778 30.300 -0.323 0.000 0.850 101 R HN 0.669 nan 8.270 nan 0.000 0.433 102 Q N -0.674 118.943 119.800 -0.304 0.000 2.297 102 Q HA -0.069 4.271 4.340 -0.000 0.000 0.204 102 Q C 1.431 177.243 176.000 -0.313 0.000 0.962 102 Q CA 1.703 57.342 55.803 -0.272 0.000 0.879 102 Q CB 0.387 28.991 28.738 -0.224 0.000 0.947 102 Q HN 0.507 nan 8.270 nan 0.000 0.462 103 T N -4.384 109.887 114.554 -0.471 0.000 3.069 103 T HA 0.322 4.672 4.350 -0.000 0.000 0.252 103 T C 1.143 175.620 174.700 -0.371 0.000 1.053 103 T CA 0.284 62.097 62.100 -0.479 0.000 0.964 103 T CB 0.738 69.137 68.868 -0.782 0.000 1.005 103 T HN 0.324 nan 8.240 nan 0.000 0.532 104 G N 1.248 109.863 108.800 -0.309 0.000 2.198 104 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.257 104 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.257 104 G C 0.016 174.807 174.900 -0.181 0.000 1.042 104 G CA -0.076 44.905 45.100 -0.198 0.000 0.791 104 G HN 0.682 nan 8.290 nan 0.000 0.502 105 V N 0.251 120.008 119.914 -0.262 0.000 2.655 105 V HA 0.124 4.243 4.120 -0.000 0.000 0.300 105 V C 1.905 177.971 176.094 -0.046 0.000 1.044 105 V CA 0.701 62.895 62.300 -0.178 0.000 1.095 105 V CB 1.116 32.783 31.823 -0.260 0.000 0.952 105 V HN 0.531 nan 8.190 nan 0.000 0.485 106 R N 1.996 122.508 120.500 0.020 0.000 2.140 106 R HA 0.114 4.454 4.340 -0.000 0.000 0.213 106 R C 0.083 176.457 176.300 0.125 0.000 1.059 106 R CA 0.665 56.806 56.100 0.068 0.000 1.000 106 R CB 0.225 30.573 30.300 0.079 0.000 0.910 106 R HN 0.714 nan 8.270 nan 0.000 0.455 107 T N 0.461 115.099 114.554 0.140 0.000 2.952 107 T HA 0.362 4.711 4.350 -0.000 0.000 0.305 107 T C -1.051 173.698 174.700 0.081 0.000 1.064 107 T CA -0.527 61.682 62.100 0.183 0.000 1.008 107 T CB 3.035 72.080 68.868 0.295 0.000 1.078 107 T HN -0.266 nan 8.240 nan 0.000 0.459 108 V N 3.060 123.015 119.914 0.069 0.000 2.409 108 V HA 0.473 4.593 4.120 -0.000 0.000 0.291 108 V C -0.357 175.679 176.094 -0.097 0.000 1.020 108 V CA -0.705 61.601 62.300 0.010 0.000 0.848 108 V CB 1.827 33.691 31.823 0.069 0.000 0.990 108 V HN 0.748 nan 8.190 nan 0.000 0.430 109 V N 6.171 125.922 119.914 -0.271 0.000 2.311 109 V HA 0.369 4.489 4.120 -0.000 0.000 0.275 109 V C -0.431 175.680 176.094 0.028 0.000 1.022 109 V CA -0.441 61.669 62.300 -0.317 0.000 0.830 109 V CB 1.073 32.383 31.823 -0.855 0.000 1.012 109 V HN 0.681 nan 8.190 nan 0.000 0.452 110 F N 4.994 124.862 119.950 -0.137 0.000 2.410 110 F HA 0.715 5.242 4.527 -0.001 0.000 0.349 110 F C 0.571 176.178 175.800 -0.321 0.000 1.117 110 F CA -1.283 56.629 58.000 -0.146 0.000 1.104 110 F CB 1.140 40.100 39.000 -0.066 0.000 1.122 110 F HN 0.521 nan 8.300 nan 0.000 0.483 111 A N 5.282 127.451 122.820 -1.086 0.000 2.437 111 A HA 0.466 4.786 4.320 -0.000 0.000 0.303 111 A C 0.237 177.027 177.584 -1.323 0.000 1.324 111 A CA 0.103 51.414 52.037 -1.211 0.000 0.983 111 A CB -0.311 17.728 19.000 -1.602 0.000 1.142 111 A HN 0.814 nan 8.150 nan 0.000 0.541 112 S N 1.765 116.902 115.700 -0.939 0.000 2.521 112 S HA 0.810 5.280 4.470 -0.000 0.000 0.278 112 S C 0.315 174.721 174.600 -0.322 0.000 1.140 112 S CA 0.179 57.956 58.200 -0.704 0.000 1.028 112 S CB 1.065 64.046 63.200 -0.365 0.000 1.203 112 S HN 1.321 nan 8.310 nan 0.000 0.491 113 S N -0.824 114.763 115.700 -0.189 0.000 2.547 113 S HA 0.359 4.829 4.470 -0.000 0.000 0.270 113 S C 0.646 175.216 174.600 -0.050 0.000 1.150 113 S CA 0.132 58.296 58.200 -0.060 0.000 0.850 113 S CB 1.059 64.269 63.200 0.016 0.000 1.118 113 S HN 0.924 nan 8.310 nan 0.000 0.461 114 S N 1.570 117.292 115.700 0.037 0.000 2.442 114 S HA -0.129 4.341 4.470 -0.000 0.000 0.236 114 S C 1.790 176.461 174.600 0.118 0.000 1.007 114 S CA 1.891 60.179 58.200 0.147 0.000 0.965 114 S CB -1.309 61.990 63.200 0.165 0.000 0.773 114 S HN 1.123 nan 8.310 nan 0.000 0.504 115 T N 0.623 115.206 114.554 0.048 0.000 3.025 115 T HA -0.034 4.316 4.350 -0.000 0.000 0.270 115 T C 1.807 176.520 174.700 0.021 0.000 1.126 115 T CA 0.902 63.033 62.100 0.051 0.000 1.105 115 T CB -1.048 67.854 68.868 0.057 0.000 0.884 115 T HN 0.652 nan 8.240 nan 0.000 0.522 116 V N -1.828 118.039 119.914 -0.079 0.000 2.759 116 V HA -0.046 4.074 4.120 -0.000 0.000 0.256 116 V C 2.067 178.152 176.094 -0.015 0.000 1.080 116 V CA 0.805 63.051 62.300 -0.090 0.000 1.101 116 V CB -1.472 30.277 31.823 -0.123 0.000 0.698 116 V HN 0.461 nan 8.190 nan 0.000 0.477 117 Y N 2.240 122.620 120.300 0.133 0.000 2.519 117 Y HA 0.510 5.060 4.550 -0.000 0.000 0.287 117 Y C 2.073 178.024 175.900 0.085 0.000 1.128 117 Y CA 0.247 58.412 58.100 0.108 0.000 1.282 117 Y CB -0.777 37.726 38.460 0.072 0.000 1.027 117 Y HN 0.542 nan 8.280 nan 0.000 0.551 118 G N 0.358 109.280 108.800 0.203 0.000 2.566 118 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.280 118 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.280 118 G C -0.622 174.360 174.900 0.137 0.000 1.225 118 G CA -0.003 45.178 45.100 0.135 0.000 0.966 118 G HN 0.216 nan 8.290 nan 0.000 0.560 119 D N 2.423 122.888 120.400 0.108 0.000 2.483 119 D HA 0.521 5.160 4.640 -0.000 0.000 0.220 119 D C 0.980 177.344 176.300 0.108 0.000 1.173 119 D CA 0.859 54.924 54.000 0.108 0.000 0.964 119 D CB 0.398 41.255 40.800 0.093 0.000 1.046 119 D HN 0.871 nan 8.370 nan 0.000 0.517 120 A N 2.315 125.199 122.820 0.107 0.000 2.531 120 A HA -0.039 4.281 4.320 -0.000 0.000 0.236 120 A C 1.228 178.835 177.584 0.038 0.000 1.062 120 A CA -0.049 52.025 52.037 0.062 0.000 0.760 120 A CB 0.527 19.515 19.000 -0.019 0.000 0.995 120 A HN 0.352 nan 8.150 nan 0.000 0.501 121 D N 0.607 121.021 120.400 0.024 0.000 2.149 121 D HA -0.013 4.627 4.640 -0.000 0.000 0.201 121 D C 0.340 176.635 176.300 -0.009 0.000 0.972 121 D CA 1.359 55.367 54.000 0.014 0.000 0.835 121 D CB 0.001 40.810 40.800 0.014 0.000 0.966 121 D HN 0.253 nan 8.370 nan 0.000 0.476 122 V N 1.789 121.683 119.914 -0.033 0.000 2.417 122 V HA 0.400 4.520 4.120 -0.000 0.000 0.291 122 V C 0.074 176.126 176.094 -0.070 0.000 1.024 122 V CA -0.533 61.737 62.300 -0.050 0.000 0.861 122 V CB 2.167 33.955 31.823 -0.058 0.000 0.985 122 V HN -0.078 nan 8.190 nan 0.000 0.436 123 I N 5.267 125.807 120.570 -0.051 0.000 2.571 123 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 123 I C -2.392 173.705 176.117 -0.033 0.000 1.115 123 I CA -1.713 59.560 61.300 -0.045 0.000 1.045 123 I CB 2.540 40.529 38.000 -0.017 0.000 1.238 123 I HN 0.478 nan 8.210 nan 0.000 0.424 124 P HA 0.094 nan 4.420 nan 0.000 0.264 124 P C -0.609 176.641 177.300 -0.083 0.000 1.183 124 P CA 0.072 63.150 63.100 -0.035 0.000 0.763 124 P CB 0.323 32.016 31.700 -0.011 0.000 0.807 125 T N 5.740 120.207 114.554 -0.146 0.000 2.729 125 T HA 0.314 4.664 4.350 -0.000 0.000 0.296 125 T C -2.120 172.410 174.700 -0.283 0.000 0.928 125 T CA -1.153 60.774 62.100 -0.288 0.000 1.045 125 T CB 0.498 69.037 68.868 -0.550 0.000 0.902 125 T HN 0.340 nan 8.240 nan 0.000 0.500 126 P HA 0.331 nan 4.420 nan 0.000 0.276 126 P C 0.253 177.498 177.300 -0.092 0.000 1.244 126 P CA -0.428 62.609 63.100 -0.106 0.000 0.801 126 P CB 1.291 32.956 31.700 -0.059 0.000 1.006 127 E N 0.556 120.771 120.200 0.024 0.000 2.265 127 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 127 E C 1.466 178.139 176.600 0.121 0.000 0.996 127 E CA 1.456 57.938 56.400 0.137 0.000 0.832 127 E CB -0.439 29.318 29.700 0.095 0.000 0.756 127 E HN 0.510 nan 8.360 nan 0.000 0.491 128 E N 0.713 120.941 120.200 0.048 0.000 2.268 128 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 128 E C 0.165 176.780 176.600 0.026 0.000 0.995 128 E CA 0.483 56.900 56.400 0.028 0.000 0.836 128 E CB 0.027 29.733 29.700 0.010 0.000 0.763 128 E HN 0.175 nan 8.360 nan 0.000 0.491 129 E N 1.944 122.165 120.200 0.034 0.000 2.442 129 E HA 0.003 4.352 4.350 -0.000 0.000 0.262 129 E C -1.970 174.697 176.600 0.112 0.000 1.004 129 E CA -1.251 55.176 56.400 0.046 0.000 0.928 129 E CB -0.163 29.506 29.700 -0.052 0.000 0.937 129 E HN 0.133 nan 8.360 nan 0.000 0.446 130 P HA 0.044 nan 4.420 nan 0.000 0.274 130 P C -0.655 176.692 177.300 0.078 0.000 1.246 130 P CA -0.239 62.858 63.100 -0.006 0.000 0.795 130 P CB 0.329 32.044 31.700 0.024 0.000 1.006 131 Y N 0.613 120.960 120.300 0.079 0.000 2.537 131 Y HA 0.188 4.738 4.550 -0.000 0.000 0.339 131 Y C 1.596 177.529 175.900 0.054 0.000 1.066 131 Y CA 0.458 58.580 58.100 0.037 0.000 1.357 131 Y CB 0.183 38.646 38.460 0.004 0.000 1.175 131 Y HN 0.344 nan 8.280 nan 0.000 0.525 132 K N 5.415 125.951 120.400 0.226 0.000 3.350 132 K HA 0.246 4.565 4.320 -0.000 0.000 0.181 132 K C -2.988 173.683 176.600 0.119 0.000 1.064 132 K CA -1.607 54.769 56.287 0.149 0.000 0.839 132 K CB 0.557 33.137 32.500 0.133 0.000 0.819 132 K HN 0.317 nan 8.250 nan 0.000 0.523 133 P HA 0.008 nan 4.420 nan 0.000 0.269 133 P C 0.429 177.757 177.300 0.047 0.000 1.209 133 P CA 0.053 63.189 63.100 0.060 0.000 0.776 133 P CB 0.655 32.367 31.700 0.019 0.000 0.876 134 I N -0.989 119.605 120.570 0.040 0.000 4.154 134 I HA 0.200 4.370 4.170 -0.000 0.000 0.334 134 I C 0.295 176.421 176.117 0.015 0.000 1.371 134 I CA -0.327 60.991 61.300 0.029 0.000 1.110 134 I CB 0.226 38.244 38.000 0.031 0.000 1.085 134 I HN 0.159 nan 8.210 nan 0.000 0.398 135 S N -0.247 115.457 115.700 0.007 0.000 2.566 135 S HA 0.522 4.992 4.470 -0.000 0.000 0.298 135 S C 0.715 175.307 174.600 -0.013 0.000 1.083 135 S CA -0.610 57.581 58.200 -0.014 0.000 0.978 135 S CB 2.285 65.458 63.200 -0.045 0.000 1.073 135 S HN -0.068 nan 8.310 nan 0.000 0.491 136 V N 1.191 121.091 119.914 -0.022 0.000 2.407 136 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 136 V C 1.928 178.004 176.094 -0.029 0.000 1.055 136 V CA 2.028 64.335 62.300 0.012 0.000 1.049 136 V CB -1.307 30.579 31.823 0.105 0.000 0.662 136 V HN 0.940 nan 8.190 nan 0.000 0.455 137 Y N 1.688 121.783 120.300 -0.342 0.000 2.145 137 Y HA -0.161 4.388 4.550 -0.001 0.000 0.286 137 Y C 2.390 178.198 175.900 -0.153 0.000 1.145 137 Y CA 1.859 59.775 58.100 -0.308 0.000 1.148 137 Y CB -0.652 37.539 38.460 -0.448 0.000 0.981 137 Y HN 0.232 nan 8.280 nan 0.000 0.507 138 G N -0.433 108.423 108.800 0.094 0.000 2.418 138 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 138 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 138 G C 1.778 176.646 174.900 -0.053 0.000 1.158 138 G CA 0.910 46.030 45.100 0.033 0.000 0.771 138 G HN 0.576 nan 8.290 nan 0.000 0.545 139 A N 1.033 123.826 122.820 -0.045 0.000 1.930 139 A HA 0.322 4.642 4.320 -0.000 0.000 0.217 139 A C 2.787 180.314 177.584 -0.095 0.000 1.175 139 A CA 2.111 54.108 52.037 -0.067 0.000 0.627 139 A CB -0.659 18.332 19.000 -0.015 0.000 0.815 139 A HN 0.736 nan 8.150 nan 0.000 0.443 140 A N -0.329 122.437 122.820 -0.090 0.000 1.898 140 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 140 A C 2.089 179.581 177.584 -0.153 0.000 1.181 140 A CA 1.656 53.620 52.037 -0.120 0.000 0.620 140 A CB -0.306 18.595 19.000 -0.165 0.000 0.819 140 A HN 0.321 nan 8.150 nan 0.000 0.442 141 K N -0.007 120.286 120.400 -0.178 0.000 2.097 141 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 141 K C 2.244 178.805 176.600 -0.065 0.000 1.050 141 K CA 1.288 57.533 56.287 -0.070 0.000 0.938 141 K CB -0.749 31.673 32.500 -0.129 0.000 0.718 141 K HN 0.446 nan 8.250 nan 0.000 0.442 142 A N 1.446 124.123 122.820 -0.239 0.000 1.898 142 A HA -0.064 4.255 4.320 -0.000 0.000 0.216 142 A C 2.416 179.726 177.584 -0.457 0.000 1.181 142 A CA 1.978 53.673 52.037 -0.569 0.000 0.620 142 A CB -0.580 17.883 19.000 -0.894 0.000 0.819 142 A HN 0.285 nan 8.150 nan 0.000 0.442 143 A N -0.417 122.237 122.820 -0.276 0.000 1.933 143 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 143 A C 2.396 179.877 177.584 -0.171 0.000 1.175 143 A CA 1.926 53.853 52.037 -0.183 0.000 0.628 143 A CB -1.370 17.570 19.000 -0.100 0.000 0.814 143 A HN 0.723 nan 8.150 nan 0.000 0.444 144 G N -0.453 108.246 108.800 -0.169 0.000 2.418 144 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 144 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 144 G C 1.431 176.107 174.900 -0.374 0.000 1.158 144 G CA 0.981 45.899 45.100 -0.303 0.000 0.771 144 G HN 0.654 nan 8.290 nan 0.000 0.545 145 E N -0.089 120.036 120.200 -0.125 0.000 2.077 145 E HA -0.099 4.250 4.350 -0.000 0.000 0.193 145 E C 2.756 179.271 176.600 -0.141 0.000 0.989 145 E CA 1.012 57.417 56.400 0.009 0.000 0.800 145 E CB -0.166 29.677 29.700 0.238 0.000 0.746 145 E HN 0.307 nan 8.360 nan 0.000 0.452 146 V N 1.352 121.183 119.914 -0.139 0.000 2.343 146 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 146 V C 2.304 178.332 176.094 -0.110 0.000 1.051 146 V CA 1.708 63.934 62.300 -0.122 0.000 1.036 146 V CB -0.388 31.391 31.823 -0.073 0.000 0.654 146 V HN 0.319 nan 8.190 nan 0.000 0.451 147 M N -1.277 118.268 119.600 -0.091 0.000 2.132 147 M HA -0.201 4.279 4.480 -0.000 0.000 0.263 147 M C 2.425 178.719 176.300 -0.011 0.000 1.065 147 M CA 1.785 57.082 55.300 -0.004 0.000 1.122 147 M CB -0.733 31.848 32.600 -0.033 0.000 1.365 147 M HN 0.415 nan 8.290 nan 0.000 0.411 148 C N 0.354 119.564 119.300 -0.150 0.000 2.432 148 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 148 C C 3.089 178.099 174.990 0.032 0.000 1.249 148 C CA 1.135 60.110 59.018 -0.071 0.000 1.725 148 C CB -1.274 26.420 27.740 -0.076 0.000 2.028 148 C HN 0.652 nan 8.230 nan 0.000 0.477 149 A N -0.054 122.617 122.820 -0.250 0.000 1.933 149 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 149 A C 2.176 179.693 177.584 -0.111 0.000 1.175 149 A CA 2.486 54.244 52.037 -0.465 0.000 0.628 149 A CB -0.990 17.306 19.000 -1.173 0.000 0.814 149 A HN 0.585 nan 8.150 nan 0.000 0.444 150 T N -1.478 113.055 114.554 -0.034 0.000 2.777 150 T HA -0.107 4.242 4.350 -0.000 0.000 0.266 150 T C 1.697 176.444 174.700 0.078 0.000 1.040 150 T CA 1.539 63.653 62.100 0.022 0.000 1.141 150 T CB -0.400 68.508 68.868 0.065 0.000 0.868 150 T HN 0.511 nan 8.240 nan 0.000 0.444 151 Y N 1.448 121.778 120.300 0.050 0.000 2.352 151 Y HA 0.090 4.640 4.550 0.000 0.000 0.292 151 Y C 2.562 178.550 175.900 0.146 0.000 1.136 151 Y CA 0.168 58.380 58.100 0.187 0.000 1.227 151 Y CB -0.762 37.822 38.460 0.208 0.000 0.991 151 Y HN 0.204 nan 8.280 nan 0.000 0.545 152 A N 0.088 123.056 122.820 0.246 0.000 1.873 152 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 152 A C 2.328 179.978 177.584 0.110 0.000 1.186 152 A CA 1.492 53.656 52.037 0.212 0.000 0.616 152 A CB -0.452 18.722 19.000 0.289 0.000 0.823 152 A HN 0.357 nan 8.150 nan 0.000 0.442 153 R N -1.313 119.215 120.500 0.047 0.000 2.075 153 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 153 R C 2.092 178.326 176.300 -0.111 0.000 1.126 153 R CA 1.473 57.562 56.100 -0.019 0.000 0.963 153 R CB -0.387 29.891 30.300 -0.037 0.000 0.858 153 R HN 0.497 nan 8.270 nan 0.000 0.435 154 L N -0.852 120.224 121.223 -0.247 0.000 2.168 154 L HA 0.083 4.423 4.340 -0.000 0.000 0.203 154 L C 1.116 177.659 176.870 -0.545 0.000 1.078 154 L CA 1.681 56.212 54.840 -0.515 0.000 0.780 154 L CB 0.066 41.582 42.059 -0.905 0.000 0.939 154 L HN -0.040 nan 8.230 nan 0.000 0.451 155 F N -0.107 119.777 119.950 -0.109 0.000 2.678 155 F HA 0.483 5.010 4.527 -0.000 0.000 0.305 155 F C 1.788 177.573 175.800 -0.025 0.000 1.090 155 F CA 0.091 58.036 58.000 -0.091 0.000 1.272 155 F CB -0.225 38.684 39.000 -0.152 0.000 1.060 155 F HN 0.138 nan 8.300 nan 0.000 0.576 156 G N 0.596 109.478 108.800 0.137 0.000 2.148 156 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 156 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 156 G C 0.068 175.052 174.900 0.139 0.000 0.981 156 G CA 0.202 45.369 45.100 0.112 0.000 0.670 156 G HN 0.146 nan 8.290 nan 0.000 0.528 157 V N 2.477 122.509 119.914 0.195 0.000 2.352 157 V HA 0.253 4.373 4.120 -0.000 0.000 0.253 157 V C 1.366 177.594 176.094 0.224 0.000 1.083 157 V CA -0.298 62.115 62.300 0.189 0.000 0.993 157 V CB 0.071 32.031 31.823 0.227 0.000 1.111 157 V HN 0.420 nan 8.190 nan 0.000 0.490 158 R N 2.718 123.354 120.500 0.227 0.000 2.643 158 R HA 0.369 4.708 4.340 -0.000 0.000 0.270 158 R C -0.163 176.366 176.300 0.383 0.000 1.061 158 R CA -0.129 56.172 56.100 0.336 0.000 1.107 158 R CB 0.686 31.177 30.300 0.319 0.000 0.999 158 R HN 0.663 nan 8.270 nan 0.000 0.460 159 C N 4.289 123.838 119.300 0.415 0.000 2.535 159 C HA 0.488 4.948 4.460 -0.000 0.000 0.319 159 C C -1.178 173.571 174.990 -0.401 0.000 1.171 159 C CA -0.900 58.200 59.018 0.136 0.000 1.394 159 C CB 0.851 28.767 27.740 0.293 0.000 1.990 159 C HN 0.740 nan 8.230 nan 0.000 0.466 160 L N 6.262 127.051 121.223 -0.723 0.000 2.280 160 L HA 0.785 5.124 4.340 -0.000 0.000 0.287 160 L C 0.117 176.704 176.870 -0.471 0.000 1.023 160 L CA 0.015 54.259 54.840 -0.992 0.000 0.819 160 L CB 1.098 42.558 42.059 -0.997 0.000 1.212 160 L HN 0.877 nan 8.230 nan 0.000 0.420 161 A N 5.517 128.058 122.820 -0.464 0.000 2.249 161 A HA 0.652 4.972 4.320 -0.000 0.000 0.314 161 A C -0.746 176.667 177.584 -0.286 0.000 1.290 161 A CA -0.520 51.413 52.037 -0.173 0.000 0.893 161 A CB 0.609 19.665 19.000 0.093 0.000 1.165 161 A HN 0.520 nan 8.150 nan 0.000 0.530 162 V N 4.613 124.307 119.914 -0.367 0.000 2.348 162 V HA 0.227 4.347 4.120 -0.000 0.000 0.270 162 V C 0.462 176.174 176.094 -0.636 0.000 1.037 162 V CA -0.306 61.672 62.300 -0.536 0.000 0.872 162 V CB 0.674 32.088 31.823 -0.683 0.000 1.002 162 V HN 0.861 nan 8.190 nan 0.000 0.464 163 R N 4.690 124.932 120.500 -0.431 0.000 2.308 163 R HA 0.341 4.681 4.340 -0.000 0.000 0.325 163 R C -1.064 175.069 176.300 -0.278 0.000 1.161 163 R CA -0.317 55.611 56.100 -0.287 0.000 1.022 163 R CB 0.263 30.496 30.300 -0.110 0.000 1.091 163 R HN 0.566 nan 8.270 nan 0.000 0.497 164 Y N 1.221 121.447 120.300 -0.124 0.000 2.309 164 Y HA 0.222 4.772 4.550 0.001 0.000 0.327 164 Y C 1.103 176.971 175.900 -0.052 0.000 1.172 164 Y CA -0.088 57.959 58.100 -0.089 0.000 1.280 164 Y CB 0.797 39.194 38.460 -0.106 0.000 1.234 164 Y HN 0.593 nan 8.280 nan 0.000 0.512 165 A N 2.223 125.128 122.820 0.142 0.000 2.710 165 A HA 0.337 4.657 4.320 -0.000 0.000 0.253 165 A C -0.162 177.414 177.584 -0.013 0.000 1.658 165 A CA -0.766 51.297 52.037 0.043 0.000 0.851 165 A CB 0.000 19.016 19.000 0.026 0.000 1.658 165 A HN 0.747 nan 8.150 nan 0.000 0.585 166 N N -0.387 118.196 118.700 -0.194 0.000 2.497 166 N HA 0.419 5.159 4.740 -0.000 0.000 0.271 166 N C -1.020 174.424 175.510 -0.110 0.000 1.142 166 N CA 0.042 52.917 53.050 -0.292 0.000 0.965 166 N CB 1.185 39.150 38.487 -0.869 0.000 1.077 166 N HN 0.259 nan 8.380 nan 0.000 0.462 167 V N 2.325 122.255 119.914 0.025 0.000 2.513 167 V HA 0.582 4.702 4.120 -0.000 0.000 0.299 167 V C 0.131 176.396 176.094 0.285 0.000 1.035 167 V CA -0.800 61.584 62.300 0.140 0.000 0.889 167 V CB 1.702 33.540 31.823 0.025 0.000 0.988 167 V HN 0.466 nan 8.190 nan 0.000 0.440 168 V N 1.390 121.478 119.914 0.289 0.000 3.007 168 V HA 1.149 5.268 4.120 -0.000 0.000 0.311 168 V C -0.058 176.124 176.094 0.147 0.000 1.120 168 V CA 0.090 62.505 62.300 0.191 0.000 0.980 168 V CB 1.443 33.384 31.823 0.197 0.000 1.033 168 V HN 1.360 nan 8.190 nan 0.000 0.429 169 G N 1.970 110.789 108.800 0.031 0.000 2.323 169 G HA2 0.533 4.493 3.960 -0.000 0.000 0.291 169 G HA3 0.533 4.493 3.960 -0.000 0.000 0.291 169 G C -3.594 171.332 174.900 0.043 0.000 1.278 169 G CA -0.523 44.517 45.100 -0.101 0.000 0.860 169 G HN 0.716 nan 8.290 nan 0.000 0.504 170 P HA 0.327 nan 4.420 nan 0.000 0.268 170 P C 0.360 177.748 177.300 0.146 0.000 1.208 170 P CA 0.488 63.660 63.100 0.119 0.000 0.777 170 P CB 0.359 32.153 31.700 0.156 0.000 0.875 171 R N -2.457 118.005 120.500 -0.063 0.000 3.840 171 R HA -0.196 4.144 4.340 -0.000 0.000 0.464 171 R C 0.122 176.281 176.300 -0.236 0.000 0.986 171 R CA 0.296 56.182 56.100 -0.357 0.000 1.305 171 R CB -2.193 27.532 30.300 -0.960 0.000 1.950 171 R HN 0.286 nan 8.270 nan 0.000 0.526 172 L N 2.260 123.282 121.223 -0.335 0.000 2.455 172 L HA 0.092 4.432 4.340 -0.000 0.000 0.272 172 L C 0.752 177.312 176.870 -0.517 0.000 1.174 172 L CA 0.904 55.290 54.840 -0.758 0.000 0.869 172 L CB 0.596 42.048 42.059 -1.012 0.000 1.130 172 L HN 0.017 nan 8.230 nan 0.000 0.474 173 R N 3.769 123.836 120.500 -0.722 0.000 2.642 173 R HA 0.277 4.616 4.340 -0.000 0.000 0.435 173 R C -1.018 174.587 176.300 -1.157 0.000 1.046 173 R CA -0.323 55.207 56.100 -0.949 0.000 1.103 173 R CB -0.268 29.797 30.300 -0.391 0.000 1.425 173 R HN 0.952 nan 8.270 nan 0.000 0.586 174 H N -3.498 115.155 119.070 -0.695 0.000 2.981 174 H HA 0.687 5.242 4.556 -0.001 0.000 0.327 174 H C 0.176 175.402 175.328 -0.170 0.000 1.342 174 H CA -0.589 55.241 56.048 -0.363 0.000 1.123 174 H CB 1.168 30.788 29.762 -0.236 0.000 1.851 174 H HN 0.176 nan 8.280 nan 0.000 0.531 175 G N -0.787 108.053 108.800 0.067 0.000 2.661 175 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.685 175 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.685 175 G C 0.458 175.331 174.900 -0.045 0.000 1.298 175 G CA -0.178 44.926 45.100 0.007 0.000 0.855 175 G HN 1.228 nan 8.290 nan 0.000 0.560 176 V N 0.710 120.541 119.914 -0.139 0.000 2.392 176 V HA -0.129 3.991 4.120 -0.000 0.000 0.249 176 V C 2.718 178.489 176.094 -0.539 0.000 1.059 176 V CA 2.935 64.977 62.300 -0.430 0.000 1.051 176 V CB -0.793 30.770 31.823 -0.433 0.000 0.658 176 V HN 0.587 nan 8.190 nan 0.000 0.455 177 I N -1.091 119.335 120.570 -0.239 0.000 2.202 177 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 177 I C 2.391 178.497 176.117 -0.018 0.000 1.091 177 I CA 2.242 63.473 61.300 -0.115 0.000 1.368 177 I CB -0.645 37.320 38.000 -0.060 0.000 1.058 177 I HN 0.467 nan 8.210 nan 0.000 0.410 178 Y N 2.266 122.493 120.300 -0.121 0.000 2.128 178 Y HA -0.325 4.224 4.550 -0.002 0.000 0.284 178 Y C 2.174 178.067 175.900 -0.012 0.000 1.154 178 Y CA 1.883 59.945 58.100 -0.064 0.000 1.149 178 Y CB -0.370 38.026 38.460 -0.106 0.000 0.976 178 Y HN 0.196 nan 8.280 nan 0.000 0.505 179 D N -0.177 120.211 120.400 -0.021 0.000 2.123 179 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 179 D C 2.057 178.392 176.300 0.058 0.000 0.992 179 D CA 1.456 55.425 54.000 -0.051 0.000 0.833 179 D CB -0.576 40.193 40.800 -0.051 0.000 0.954 179 D HN 0.324 nan 8.370 nan 0.000 0.455 180 F N 0.809 120.734 119.950 -0.041 0.000 2.186 180 F HA -0.009 4.518 4.527 -0.001 0.000 0.299 180 F C 2.433 178.214 175.800 -0.032 0.000 1.090 180 F CA 0.009 57.989 58.000 -0.033 0.000 1.307 180 F CB -0.934 38.047 39.000 -0.031 0.000 1.019 180 F HN -0.019 nan 8.300 nan 0.000 0.489 181 I N -0.803 119.850 120.570 0.140 0.000 2.179 181 I HA -0.319 3.850 4.170 -0.000 0.000 0.242 181 I C 2.392 178.572 176.117 0.104 0.000 1.088 181 I CA 0.988 62.358 61.300 0.116 0.000 1.357 181 I CB -0.355 37.685 38.000 0.066 0.000 1.051 181 I HN 0.020 nan 8.210 nan 0.000 0.409 182 M N 0.424 119.958 119.600 -0.111 0.000 2.159 182 M HA -0.184 4.295 4.480 -0.000 0.000 0.263 182 M C 2.165 178.453 176.300 -0.021 0.000 1.063 182 M CA 1.708 56.922 55.300 -0.144 0.000 1.110 182 M CB -1.119 31.273 32.600 -0.347 0.000 1.374 182 M HN 0.167 nan 8.290 nan 0.000 0.411 183 K N 0.151 120.573 120.400 0.036 0.000 2.057 183 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 183 K C 2.051 178.695 176.600 0.073 0.000 1.050 183 K CA 0.963 57.286 56.287 0.060 0.000 0.935 183 K CB -0.203 32.358 32.500 0.101 0.000 0.715 183 K HN 0.263 nan 8.250 nan 0.000 0.439 184 L N 0.466 121.769 121.223 0.133 0.000 2.201 184 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 184 L C 2.581 179.614 176.870 0.271 0.000 1.105 184 L CA 0.782 55.742 54.840 0.200 0.000 0.775 184 L CB -0.239 41.953 42.059 0.221 0.000 0.913 184 L HN 0.157 nan 8.230 nan 0.000 0.440 185 R N 0.339 120.951 120.500 0.185 0.000 2.115 185 R HA -0.175 4.165 4.340 -0.000 0.000 0.230 185 R C 2.416 178.620 176.300 -0.159 0.000 1.111 185 R CA 1.251 57.232 56.100 -0.199 0.000 0.976 185 R CB -0.033 30.130 30.300 -0.229 0.000 0.870 185 R HN 0.194 nan 8.270 nan 0.000 0.445 186 R N -0.300 120.167 120.500 -0.057 0.000 2.090 186 R HA -0.022 4.317 4.340 -0.000 0.000 0.228 186 R C -0.229 176.056 176.300 -0.025 0.000 1.110 186 R CA 1.167 57.239 56.100 -0.046 0.000 0.973 186 R CB 0.227 30.514 30.300 -0.021 0.000 0.869 186 R HN 0.054 nan 8.270 nan 0.000 0.440 187 N N -1.050 117.654 118.700 0.007 0.000 2.699 187 N HA 0.134 4.873 4.740 -0.000 0.000 0.271 187 N C -2.599 172.944 175.510 0.054 0.000 1.216 187 N CA -1.540 51.521 53.050 0.018 0.000 0.844 187 N CB 2.045 40.538 38.487 0.009 0.000 1.462 187 N HN -0.173 nan 8.380 nan 0.000 0.555 188 P HA 0.109 nan 4.420 nan 0.000 0.233 188 P C 0.127 177.463 177.300 0.060 0.000 1.167 188 P CA 0.919 64.099 63.100 0.132 0.000 0.770 188 P CB 0.370 32.184 31.700 0.189 0.000 0.837 189 N N -1.332 117.388 118.700 0.032 0.000 2.405 189 N HA 0.060 4.800 4.740 -0.000 0.000 0.175 189 N C -0.137 175.368 175.510 -0.008 0.000 1.051 189 N CA 0.338 53.393 53.050 0.009 0.000 0.899 189 N CB 0.280 38.771 38.487 0.008 0.000 1.000 189 N HN -0.048 nan 8.380 nan 0.000 0.451 190 V N 1.060 120.969 119.914 -0.009 0.000 2.789 190 V HA 0.465 4.585 4.120 -0.000 0.000 0.311 190 V C -1.357 174.713 176.094 -0.039 0.000 1.073 190 V CA -0.983 61.302 62.300 -0.025 0.000 0.921 190 V CB 2.483 34.296 31.823 -0.017 0.000 1.009 190 V HN -0.066 nan 8.190 nan 0.000 0.426 191 L N 3.272 124.450 121.223 -0.075 0.000 2.406 191 L HA 0.586 4.926 4.340 -0.000 0.000 0.270 191 L C -0.290 176.510 176.870 -0.117 0.000 0.982 191 L CA 0.019 54.785 54.840 -0.123 0.000 0.843 191 L CB 1.723 43.639 42.059 -0.237 0.000 1.225 191 L HN 0.717 nan 8.230 nan 0.000 0.412 192 E N 4.312 124.478 120.200 -0.057 0.000 2.194 192 E HA 0.436 4.786 4.350 -0.000 0.000 0.284 192 E C -1.083 175.531 176.600 0.022 0.000 1.035 192 E CA -0.525 55.866 56.400 -0.015 0.000 0.836 192 E CB 1.957 31.671 29.700 0.022 0.000 1.070 192 E HN 0.394 nan 8.360 nan 0.000 0.401 193 V N 3.717 123.642 119.914 0.017 0.000 2.409 193 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 193 V C 0.924 177.075 176.094 0.095 0.000 1.020 193 V CA -0.561 61.803 62.300 0.105 0.000 0.848 193 V CB 0.911 32.761 31.823 0.045 0.000 0.990 193 V HN 0.584 nan 8.190 nan 0.000 0.430 200 R N 2.103 122.708 120.500 0.175 0.000 2.502 200 R HA 0.557 4.896 4.340 -0.000 0.000 0.298 200 R C -1.627 174.800 176.300 0.211 0.000 1.018 200 R CA -0.192 56.045 56.100 0.228 0.000 0.899 200 R CB 1.207 31.677 30.300 0.282 0.000 1.181 200 R HN 0.444 nan 8.270 nan 0.000 0.444 201 K N 1.617 122.154 120.400 0.228 0.000 2.480 201 K HA 0.373 4.693 4.320 -0.000 0.000 0.258 201 K C -1.213 175.508 176.600 0.202 0.000 0.990 201 K CA -1.057 55.331 56.287 0.168 0.000 0.857 201 K CB 2.313 34.855 32.500 0.071 0.000 1.384 201 K HN 0.421 nan 8.250 nan 0.000 0.446 202 S N 1.011 116.745 115.700 0.056 0.000 2.513 202 S HA 0.386 4.856 4.470 -0.000 0.000 0.276 202 S C -1.358 173.193 174.600 -0.082 0.000 1.254 202 S CA -0.370 57.882 58.200 0.086 0.000 1.053 202 S CB 0.097 63.338 63.200 0.068 0.000 0.958 202 S HN 0.392 nan 8.310 nan 0.000 0.491 203 Y N 3.623 123.986 120.300 0.104 0.000 2.350 203 Y HA 0.596 5.146 4.550 -0.001 0.000 0.338 203 Y C -0.326 175.662 175.900 0.147 0.000 0.961 203 Y CA -0.931 57.236 58.100 0.112 0.000 1.100 203 Y CB 1.615 40.130 38.460 0.092 0.000 1.179 203 Y HN 0.517 nan 8.280 nan 0.000 0.454 204 L N 4.246 125.623 121.223 0.256 0.000 2.333 204 L HA 0.446 4.786 4.340 -0.000 0.000 0.280 204 L C -1.081 175.962 176.870 0.289 0.000 1.004 204 L CA -0.894 54.112 54.840 0.277 0.000 0.820 204 L CB 0.642 42.857 42.059 0.259 0.000 1.247 204 L HN 0.556 nan 8.230 nan 0.000 0.416 205 Y N 3.532 123.925 120.300 0.156 0.000 2.597 205 Y HA 0.024 4.573 4.550 -0.001 0.000 0.336 205 Y C 1.228 177.169 175.900 0.067 0.000 1.216 205 Y CA 0.814 58.977 58.100 0.106 0.000 1.463 205 Y CB 1.237 39.739 38.460 0.070 0.000 1.303 205 Y HN 0.534 nan 8.280 nan 0.000 0.576 206 V N 6.778 126.424 119.914 -0.447 0.000 2.469 206 V HA -0.274 3.845 4.120 -0.000 0.000 0.251 206 V C 2.386 178.271 176.094 -0.348 0.000 1.064 206 V CA 2.576 64.592 62.300 -0.474 0.000 1.066 206 V CB -0.495 30.843 31.823 -0.809 0.000 0.667 206 V HN 0.936 nan 8.190 nan 0.000 0.461 207 R N -0.516 119.817 120.500 -0.279 0.000 2.081 207 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 207 R C 2.042 178.412 176.300 0.116 0.000 1.131 207 R CA 2.150 58.235 56.100 -0.024 0.000 0.960 207 R CB -0.350 30.051 30.300 0.169 0.000 0.856 207 R HN 0.539 nan 8.270 nan 0.000 0.436 208 D N 0.146 120.684 120.400 0.230 0.000 2.117 208 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 208 D C 1.719 178.214 176.300 0.324 0.000 0.987 208 D CA 1.525 55.761 54.000 0.394 0.000 0.829 208 D CB -0.260 40.827 40.800 0.479 0.000 0.961 208 D HN 0.368 nan 8.370 nan 0.000 0.460 209 A N 0.448 123.366 122.820 0.163 0.000 1.902 209 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 209 A C 2.511 180.122 177.584 0.046 0.000 1.181 209 A CA 1.249 53.336 52.037 0.083 0.000 0.623 209 A CB -0.712 18.306 19.000 0.031 0.000 0.818 209 A HN 0.156 nan 8.150 nan 0.000 0.443 210 V N -0.022 119.889 119.914 -0.006 0.000 2.358 210 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 210 V C 2.604 178.718 176.094 0.033 0.000 1.047 210 V CA 2.351 64.637 62.300 -0.024 0.000 1.035 210 V CB -0.621 31.149 31.823 -0.088 0.000 0.658 210 V HN 0.729 nan 8.190 nan 0.000 0.452 211 E N 1.136 121.391 120.200 0.091 0.000 2.051 211 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 211 E C 2.136 178.782 176.600 0.075 0.000 0.991 211 E CA 1.909 58.400 56.400 0.152 0.000 0.799 211 E CB -0.574 29.295 29.700 0.281 0.000 0.748 211 E HN 0.479 nan 8.360 nan 0.000 0.449 212 A N -0.360 122.367 122.820 -0.154 0.000 1.908 212 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 212 A C 2.483 179.933 177.584 -0.224 0.000 1.181 212 A CA 2.287 53.975 52.037 -0.581 0.000 0.627 212 A CB -1.182 16.993 19.000 -1.374 0.000 0.818 212 A HN 0.402 nan 8.150 nan 0.000 0.445 213 T N 0.481 114.993 114.554 -0.070 0.000 2.746 213 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 213 T C 1.787 176.607 174.700 0.199 0.000 1.039 213 T CA 1.531 63.677 62.100 0.077 0.000 1.142 213 T CB -0.361 68.636 68.868 0.215 0.000 0.866 213 T HN 0.372 nan 8.240 nan 0.000 0.444 214 L N 0.523 121.866 121.223 0.199 0.000 2.156 214 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 214 L C 3.016 180.067 176.870 0.300 0.000 1.095 214 L CA 0.901 55.946 54.840 0.342 0.000 0.770 214 L CB -0.615 41.595 42.059 0.252 0.000 0.914 214 L HN 0.240 nan 8.230 nan 0.000 0.439 215 A N 0.162 123.088 122.820 0.178 0.000 1.930 215 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 215 A C 2.527 180.188 177.584 0.128 0.000 1.175 215 A CA 1.548 53.670 52.037 0.142 0.000 0.627 215 A CB -0.546 18.539 19.000 0.141 0.000 0.815 215 A HN 0.371 nan 8.150 nan 0.000 0.443 216 A N -1.430 121.457 122.820 0.111 0.000 1.930 216 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 216 A C 1.954 179.664 177.584 0.210 0.000 1.175 216 A CA 1.578 53.676 52.037 0.101 0.000 0.627 216 A CB -0.827 18.176 19.000 0.005 0.000 0.815 216 A HN 0.874 nan 8.150 nan 0.000 0.443 217 W N 1.157 122.503 121.300 0.076 0.000 2.355 217 W HA -0.166 4.494 4.660 0.000 0.000 0.309 217 W C 2.096 178.714 176.519 0.164 0.000 1.206 217 W CA 1.886 59.303 57.345 0.119 0.000 1.284 217 W CB -0.395 29.158 29.460 0.155 0.000 1.145 217 W HN 0.307 nan 8.180 nan 0.000 0.502 218 K N 0.517 120.882 120.400 -0.058 0.000 2.032 218 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 218 K C 2.164 178.693 176.600 -0.117 0.000 1.048 218 K CA 1.893 58.027 56.287 -0.256 0.000 0.927 218 K CB -0.268 32.169 32.500 -0.105 0.000 0.712 218 K HN -0.133 nan 8.250 nan 0.000 0.441 219 K N 0.128 120.534 120.400 0.011 0.000 2.097 219 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 219 K C 1.994 178.629 176.600 0.060 0.000 1.049 219 K CA 1.129 57.435 56.287 0.033 0.000 0.933 219 K CB -0.496 32.044 32.500 0.067 0.000 0.717 219 K HN 0.223 nan 8.250 nan 0.000 0.442 220 F N 2.848 122.780 119.950 -0.031 0.000 2.171 220 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 220 F C 1.850 177.632 175.800 -0.030 0.000 1.090 220 F CA 1.389 59.383 58.000 -0.010 0.000 1.293 220 F CB 0.123 39.151 39.000 0.046 0.000 1.013 220 F HN 0.009 nan 8.300 nan 0.000 0.486 221 E N 0.332 120.486 120.200 -0.078 0.000 2.418 221 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 221 E C 1.604 178.093 176.600 -0.185 0.000 1.026 221 E CA 0.879 57.171 56.400 -0.181 0.000 0.862 221 E CB -0.268 29.284 29.700 -0.247 0.000 0.799 221 E HN 0.658 nan 8.360 nan 0.000 0.518 222 E N -0.425 119.682 120.200 -0.154 0.000 2.472 222 E HA 0.129 4.478 4.350 -0.000 0.000 0.196 222 E C 0.632 177.157 176.600 -0.125 0.000 1.033 222 E CA -0.062 56.269 56.400 -0.116 0.000 0.886 222 E CB 0.403 30.057 29.700 -0.077 0.000 0.944 222 E HN 0.153 nan 8.360 nan 0.000 0.492 223 M N 0.566 120.051 119.600 -0.191 0.000 2.513 223 M HA 0.117 4.596 4.480 -0.000 0.000 0.291 223 M C 0.124 176.277 176.300 -0.246 0.000 1.190 223 M CA -0.223 54.964 55.300 -0.188 0.000 0.960 223 M CB 0.843 33.332 32.600 -0.186 0.000 1.517 223 M HN -0.109 nan 8.290 nan 0.000 0.499 224 D N -0.951 119.343 120.400 -0.177 0.000 2.500 224 D HA 0.259 4.899 4.640 -0.000 0.000 0.217 224 D C -0.025 176.204 176.300 -0.118 0.000 1.159 224 D CA -0.315 53.593 54.000 -0.153 0.000 0.828 224 D CB -0.072 40.678 40.800 -0.083 0.000 1.039 224 D HN 0.505 nan 8.370 nan 0.000 0.512 225 A N 1.511 124.266 122.820 -0.107 0.000 2.488 225 A HA 0.373 4.693 4.320 -0.000 0.000 0.249 225 A C -1.346 176.270 177.584 0.053 0.000 1.083 225 A CA -0.779 51.266 52.037 0.014 0.000 0.768 225 A CB 0.559 19.612 19.000 0.088 0.000 1.017 225 A HN -0.001 nan 8.150 nan 0.000 0.496 226 P HA -0.033 nan 4.420 nan 0.000 0.217 226 P C -0.063 177.508 177.300 0.451 0.000 1.150 226 P CA 1.144 64.379 63.100 0.224 0.000 0.832 226 P CB 0.149 31.956 31.700 0.178 0.000 0.787 227 F N -0.559 119.553 119.950 0.270 0.000 2.569 227 F HA 0.630 5.157 4.527 -0.001 0.000 0.312 227 F C -1.661 174.280 175.800 0.234 0.000 1.109 227 F CA -1.417 56.731 58.000 0.248 0.000 0.919 227 F CB 1.524 40.605 39.000 0.136 0.000 1.211 227 F HN -0.367 nan 8.300 nan 0.000 0.446 228 L N 5.301 126.072 121.223 -0.753 0.000 2.470 228 L HA 0.874 5.214 4.340 -0.000 0.000 0.268 228 L C -1.580 174.715 176.870 -0.958 0.000 0.964 228 L CA -0.421 54.066 54.840 -0.588 0.000 0.839 228 L CB 1.758 43.737 42.059 -0.134 0.000 1.276 228 L HN 0.761 nan 8.230 nan 0.000 0.403 229 A N 5.952 128.425 122.820 -0.579 0.000 2.304 229 A HA 0.840 5.159 4.320 -0.000 0.000 0.323 229 A C -1.336 176.144 177.584 -0.175 0.000 1.195 229 A CA -0.437 51.402 52.037 -0.330 0.000 0.826 229 A CB 0.726 19.722 19.000 -0.006 0.000 1.184 229 A HN 0.722 nan 8.150 nan 0.000 0.496 230 L N 2.799 123.910 121.223 -0.187 0.000 2.436 230 L HA 0.331 4.671 4.340 -0.000 0.000 0.268 230 L C -0.784 175.998 176.870 -0.147 0.000 0.974 230 L CA -1.009 53.748 54.840 -0.137 0.000 0.826 230 L CB 2.173 44.135 42.059 -0.162 0.000 1.291 230 L HN 0.679 nan 8.230 nan 0.000 0.406 231 N N 2.075 120.734 118.700 -0.069 0.000 2.513 231 N HA 0.296 5.036 4.740 -0.000 0.000 0.268 231 N C -0.782 174.640 175.510 -0.146 0.000 1.180 231 N CA -0.092 52.921 53.050 -0.062 0.000 0.948 231 N CB 1.887 40.389 38.487 0.026 0.000 1.083 231 N HN 0.161 nan 8.380 nan 0.000 0.455 232 V N 0.791 120.588 119.914 -0.196 0.000 2.447 232 V HA 0.819 4.939 4.120 -0.000 0.000 0.292 232 V C 0.517 176.586 176.094 -0.042 0.000 1.021 232 V CA -0.538 61.622 62.300 -0.232 0.000 0.850 232 V CB 1.167 32.765 31.823 -0.375 0.000 1.005 232 V HN 0.874 nan 8.190 nan 0.000 0.426 233 G N 3.542 112.359 108.800 0.028 0.000 2.489 233 G HA2 0.321 4.280 3.960 -0.000 0.000 0.305 233 G HA3 0.321 4.280 3.960 -0.000 0.000 0.305 233 G C -1.514 173.550 174.900 0.274 0.000 1.311 233 G CA -0.601 44.586 45.100 0.144 0.000 0.813 233 G HN 0.442 nan 8.290 nan 0.000 0.480 234 N N -0.979 117.865 118.700 0.241 0.000 2.413 234 N HA 0.330 5.069 4.740 -0.000 0.000 0.266 234 N C 1.791 177.412 175.510 0.185 0.000 1.238 234 N CA 0.229 53.431 53.050 0.253 0.000 0.972 234 N CB 1.811 40.422 38.487 0.207 0.000 1.210 234 N HN 0.710 nan 8.380 nan 0.000 0.547 235 V N -2.203 117.797 119.914 0.143 0.000 3.052 235 V HA 0.109 4.229 4.120 -0.000 0.000 0.254 235 V C 0.530 176.672 176.094 0.080 0.000 1.100 235 V CA 0.696 63.056 62.300 0.100 0.000 1.112 235 V CB -0.575 31.287 31.823 0.064 0.000 0.738 235 V HN 0.682 nan 8.190 nan 0.000 0.469 236 D N 0.603 121.056 120.400 0.088 0.000 2.616 236 D HA 0.802 5.442 4.640 -0.000 0.000 0.260 236 D C -0.203 176.164 176.300 0.112 0.000 1.158 236 D CA -0.252 53.798 54.000 0.083 0.000 1.085 236 D CB 1.693 42.534 40.800 0.068 0.000 1.222 236 D HN 0.487 nan 8.370 nan 0.000 0.626 237 A N -1.218 121.670 122.820 0.114 0.000 2.594 237 A HA 0.708 5.028 4.320 -0.000 0.000 0.291 237 A C -1.082 176.589 177.584 0.144 0.000 1.105 237 A CA -0.362 51.769 52.037 0.156 0.000 0.694 237 A CB 1.419 20.503 19.000 0.141 0.000 1.291 237 A HN 1.068 nan 8.150 nan 0.000 0.410 238 V N -1.897 118.124 119.914 0.180 0.000 3.040 238 V HA 0.792 4.911 4.120 -0.000 0.000 0.312 238 V C -0.439 175.733 176.094 0.131 0.000 1.115 238 V CA -1.145 61.223 62.300 0.113 0.000 0.998 238 V CB 1.674 33.523 31.823 0.044 0.000 1.042 238 V HN 0.966 nan 8.190 nan 0.000 0.433 239 R N 0.879 121.436 120.500 0.095 0.000 2.536 239 R HA 0.592 4.932 4.340 -0.000 0.000 0.279 239 R C 0.970 177.327 176.300 0.094 0.000 1.001 239 R CA -0.493 55.672 56.100 0.107 0.000 1.027 239 R CB 1.899 32.255 30.300 0.093 0.000 1.096 239 R HN 0.653 nan 8.270 nan 0.000 0.502 240 V N 2.548 122.530 119.914 0.114 0.000 2.324 240 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 240 V C 2.171 178.363 176.094 0.162 0.000 1.060 240 V CA 1.839 64.226 62.300 0.146 0.000 1.042 240 V CB -0.530 31.389 31.823 0.159 0.000 0.650 240 V HN 0.676 nan 8.190 nan 0.000 0.450 241 L N -0.319 120.964 121.223 0.100 0.000 2.191 241 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 241 L C 2.262 179.148 176.870 0.027 0.000 1.103 241 L CA 1.348 56.218 54.840 0.049 0.000 0.769 241 L CB -0.564 41.512 42.059 0.029 0.000 0.908 241 L HN 0.419 nan 8.230 nan 0.000 0.438 242 D N -0.096 120.326 120.400 0.037 0.000 2.162 242 D HA -0.086 4.554 4.640 -0.000 0.000 0.203 242 D C 2.308 178.614 176.300 0.010 0.000 0.967 242 D CA 1.049 55.057 54.000 0.013 0.000 0.840 242 D CB 0.160 40.968 40.800 0.013 0.000 0.972 242 D HN 0.331 nan 8.370 nan 0.000 0.482 243 I N 1.749 122.341 120.570 0.036 0.000 2.163 243 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 243 I C 2.652 178.847 176.117 0.131 0.000 1.085 243 I CA 1.059 62.388 61.300 0.050 0.000 1.347 243 I CB -0.262 37.763 38.000 0.041 0.000 1.044 243 I HN -0.091 nan 8.210 nan 0.000 0.408 244 A N 0.280 123.186 122.820 0.143 0.000 1.892 244 A HA -0.345 3.975 4.320 -0.000 0.000 0.218 244 A C 2.254 179.761 177.584 -0.128 0.000 1.188 244 A CA 2.407 54.346 52.037 -0.163 0.000 0.631 244 A CB -0.816 17.960 19.000 -0.373 0.000 0.822 244 A HN 0.515 nan 8.150 nan 0.000 0.447 245 Q N -0.175 119.580 119.800 -0.076 0.000 2.050 245 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 245 Q C 1.799 177.763 176.000 -0.061 0.000 0.980 245 Q CA 1.930 57.691 55.803 -0.070 0.000 0.840 245 Q CB -0.406 28.302 28.738 -0.049 0.000 0.898 245 Q HN 0.683 nan 8.270 nan 0.000 0.424 246 I N -0.450 120.095 120.570 -0.042 0.000 2.163 246 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 246 I C 2.136 178.221 176.117 -0.053 0.000 1.085 246 I CA 0.920 62.193 61.300 -0.045 0.000 1.347 246 I CB -0.340 37.637 38.000 -0.040 0.000 1.044 246 I HN 0.107 nan 8.210 nan 0.000 0.408 247 V N 1.054 120.948 119.914 -0.033 0.000 2.287 247 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 247 V C 2.751 178.782 176.094 -0.104 0.000 1.053 247 V CA 2.095 64.372 62.300 -0.040 0.000 1.027 247 V CB -1.082 30.773 31.823 0.052 0.000 0.646 247 V HN 0.520 nan 8.190 nan 0.000 0.447 248 A N -0.506 122.248 122.820 -0.110 0.000 1.883 248 A HA -0.325 3.995 4.320 -0.000 0.000 0.217 248 A C 2.280 179.782 177.584 -0.137 0.000 1.186 248 A CA 2.295 54.252 52.037 -0.134 0.000 0.624 248 A CB -0.605 18.325 19.000 -0.117 0.000 0.822 248 A HN 0.637 nan 8.150 nan 0.000 0.444 249 E N -0.472 119.663 120.200 -0.108 0.000 2.110 249 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 249 E C 1.867 178.396 176.600 -0.118 0.000 0.988 249 E CA 1.262 57.603 56.400 -0.099 0.000 0.804 249 E CB -0.127 29.528 29.700 -0.075 0.000 0.745 249 E HN 0.320 nan 8.360 nan 0.000 0.458 250 V N 1.128 120.966 119.914 -0.126 0.000 2.392 250 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 250 V C 2.212 178.178 176.094 -0.214 0.000 1.059 250 V CA 1.469 63.685 62.300 -0.140 0.000 1.051 250 V CB -0.326 31.423 31.823 -0.122 0.000 0.658 250 V HN 0.365 nan 8.190 nan 0.000 0.455 251 L N 0.102 121.148 121.223 -0.295 0.000 2.554 251 L HA 0.247 4.587 4.340 -0.000 0.000 0.226 251 L C 1.728 178.394 176.870 -0.339 0.000 1.137 251 L CA 0.822 55.370 54.840 -0.487 0.000 0.863 251 L CB -0.626 41.000 42.059 -0.721 0.000 0.985 251 L HN 0.549 nan 8.230 nan 0.000 0.451 252 G N 0.749 109.426 108.800 -0.205 0.000 2.160 252 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.251 252 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.251 252 G C 0.074 174.913 174.900 -0.103 0.000 1.008 252 G CA 0.074 45.096 45.100 -0.129 0.000 0.724 252 G HN 0.244 nan 8.290 nan 0.000 0.514 253 L N -1.086 120.064 121.223 -0.122 0.000 2.365 253 L HA 0.804 5.144 4.340 -0.000 0.000 0.267 253 L C 0.797 177.628 176.870 -0.065 0.000 1.033 253 L CA -1.269 53.525 54.840 -0.077 0.000 0.802 253 L CB 1.356 43.367 42.059 -0.080 0.000 1.267 253 L HN -0.095 nan 8.230 nan 0.000 0.457 254 R N 1.528 122.002 120.500 -0.044 0.000 2.674 254 R HA 0.297 4.636 4.340 -0.000 0.000 0.270 254 R C -2.472 173.804 176.300 -0.040 0.000 1.492 254 R CA -1.454 54.620 56.100 -0.044 0.000 1.624 254 R CB 0.325 30.605 30.300 -0.033 0.000 1.307 254 R HN 0.414 nan 8.270 nan 0.000 0.683 255 P HA 0.087 nan 4.420 nan 0.000 0.272 255 P C -0.468 176.797 177.300 -0.057 0.000 1.223 255 P CA -0.234 62.835 63.100 -0.050 0.000 0.784 255 P CB 1.285 32.944 31.700 -0.069 0.000 0.923 256 E N 1.766 121.938 120.200 -0.048 0.000 2.152 256 E HA 0.195 4.545 4.350 -0.000 0.000 0.285 256 E C -0.033 176.530 176.600 -0.061 0.000 1.043 256 E CA -0.667 55.706 56.400 -0.045 0.000 0.839 256 E CB 0.280 29.962 29.700 -0.031 0.000 1.069 256 E HN 0.256 nan 8.360 nan 0.000 0.399 257 I N 4.123 124.651 120.570 -0.070 0.000 2.575 257 I HA 0.174 4.344 4.170 -0.000 0.000 0.285 257 I C 0.397 176.479 176.117 -0.059 0.000 1.085 257 I CA 0.288 61.535 61.300 -0.088 0.000 1.403 257 I CB 0.902 38.847 38.000 -0.092 0.000 1.409 257 I HN 0.597 nan 8.210 nan 0.000 0.557 258 R N 5.970 126.436 120.500 -0.057 0.000 2.539 258 R HA 0.404 4.744 4.340 -0.000 0.000 0.295 258 R C -1.433 174.857 176.300 -0.018 0.000 1.138 258 R CA -0.612 55.470 56.100 -0.030 0.000 0.936 258 R CB 1.315 31.601 30.300 -0.023 0.000 1.182 258 R HN 0.654 nan 8.270 nan 0.000 0.459 259 L N 5.254 126.473 121.223 -0.008 0.000 2.367 259 L HA 0.369 4.709 4.340 -0.000 0.000 0.275 259 L C -0.643 176.234 176.870 0.013 0.000 1.129 259 L CA -0.252 54.592 54.840 0.007 0.000 0.839 259 L CB 1.060 43.125 42.059 0.011 0.000 1.133 259 L HN 0.438 nan 8.230 nan 0.000 0.453 272 D N 1.670 122.054 120.400 -0.028 0.000 2.280 272 D HA 0.441 5.081 4.640 -0.000 0.000 0.243 272 D C 0.673 176.945 176.300 -0.046 0.000 1.129 272 D CA -0.197 53.778 54.000 -0.042 0.000 0.848 272 D CB 1.518 42.291 40.800 -0.044 0.000 1.107 272 D HN -0.023 nan 8.370 nan 0.000 0.471 273 V N 5.513 125.404 119.914 -0.039 0.000 2.585 273 V HA 0.004 4.124 4.120 -0.000 0.000 0.296 273 V C 1.698 177.733 176.094 -0.098 0.000 1.035 273 V CA 0.241 62.520 62.300 -0.035 0.000 1.084 273 V CB 1.118 32.945 31.823 0.007 0.000 0.953 273 V HN 0.660 nan 8.190 nan 0.000 0.483 274 K N 3.770 124.055 120.400 -0.193 0.000 2.098 274 K HA 0.048 4.367 4.320 -0.000 0.000 0.203 274 K C -0.362 175.884 176.600 -0.589 0.000 1.051 274 K CA 0.844 56.855 56.287 -0.460 0.000 0.957 274 K CB 0.212 32.288 32.500 -0.707 0.000 0.738 274 K HN 0.644 nan 8.250 nan 0.000 0.447 275 Y N 0.241 120.563 120.300 0.038 0.000 2.391 275 Y HA 0.473 5.023 4.550 -0.000 0.000 0.341 275 Y C -0.231 175.690 175.900 0.034 0.000 0.965 275 Y CA -1.101 57.021 58.100 0.037 0.000 1.067 275 Y CB 1.843 40.321 38.460 0.031 0.000 1.199 275 Y HN -0.084 nan 8.280 nan 0.000 0.450 276 M N 2.806 122.512 119.600 0.177 0.000 2.365 276 M HA 0.621 5.101 4.480 -0.000 0.000 0.287 276 M C -1.945 174.406 176.300 0.085 0.000 1.154 276 M CA -0.042 55.323 55.300 0.108 0.000 0.941 276 M CB 2.370 35.014 32.600 0.072 0.000 1.704 276 M HN 0.718 nan 8.290 nan 0.000 0.479 277 T N 5.212 119.801 114.554 0.058 0.000 3.767 277 T HA 0.466 4.816 4.350 -0.000 0.000 0.360 277 T C -1.052 173.657 174.700 0.015 0.000 1.181 277 T CA -0.560 61.568 62.100 0.047 0.000 1.110 277 T CB 1.423 70.323 68.868 0.053 0.000 1.201 277 T HN 0.629 nan 8.240 nan 0.000 0.474 278 L N 2.245 123.484 121.223 0.027 0.000 2.343 278 L HA 0.796 5.136 4.340 -0.000 0.000 0.275 278 L C 0.761 177.638 176.870 0.012 0.000 1.056 278 L CA -1.139 53.701 54.840 -0.001 0.000 0.804 278 L CB 1.117 43.206 42.059 0.049 0.000 1.203 278 L HN 0.728 nan 8.230 nan 0.000 0.440 279 A N 2.012 124.821 122.820 -0.020 0.000 2.362 279 A HA 0.437 4.757 4.320 -0.000 0.000 0.276 279 A C 0.500 178.106 177.584 0.037 0.000 1.153 279 A CA -0.423 51.619 52.037 0.007 0.000 0.813 279 A CB 0.578 19.567 19.000 -0.018 0.000 1.081 279 A HN 0.672 nan 8.150 nan 0.000 0.507 280 V N 0.984 120.945 119.914 0.078 0.000 3.121 280 V HA 0.124 4.243 4.120 -0.000 0.000 0.344 280 V C 1.166 177.333 176.094 0.121 0.000 1.390 280 V CA 0.762 63.129 62.300 0.112 0.000 1.177 280 V CB -1.049 30.901 31.823 0.212 0.000 1.163 280 V HN 0.709 nan 8.190 nan 0.000 0.484 281 T N 0.780 115.382 114.554 0.080 0.000 2.720 281 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 281 T C 1.812 176.554 174.700 0.069 0.000 1.037 281 T CA 2.289 64.431 62.100 0.071 0.000 1.144 281 T CB -0.178 68.717 68.868 0.045 0.000 0.864 281 T HN 0.588 nan 8.240 nan 0.000 0.444 282 K N 0.447 120.879 120.400 0.053 0.000 2.026 282 K HA -0.024 4.296 4.320 -0.000 0.000 0.208 282 K C 2.277 178.910 176.600 0.054 0.000 1.048 282 K CA 0.968 57.282 56.287 0.044 0.000 0.929 282 K CB -0.461 32.055 32.500 0.026 0.000 0.713 282 K HN 0.173 nan 8.250 nan 0.000 0.439 283 L N 1.310 122.565 121.223 0.052 0.000 2.017 283 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 283 L C 2.176 179.135 176.870 0.148 0.000 1.073 283 L CA 1.698 56.569 54.840 0.053 0.000 0.745 283 L CB -0.331 41.717 42.059 -0.018 0.000 0.894 283 L HN 0.164 nan 8.230 nan 0.000 0.432 284 M N -0.618 119.108 119.600 0.210 0.000 2.159 284 M HA -0.215 4.265 4.480 -0.000 0.000 0.263 284 M C 2.320 178.705 176.300 0.141 0.000 1.063 284 M CA 1.944 57.382 55.300 0.230 0.000 1.110 284 M CB -0.476 32.241 32.600 0.194 0.000 1.374 284 M HN 0.304 nan 8.290 nan 0.000 0.411 285 K N 0.830 121.291 120.400 0.102 0.000 2.057 285 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 285 K C 1.929 178.572 176.600 0.071 0.000 1.050 285 K CA 1.254 57.584 56.287 0.073 0.000 0.935 285 K CB -0.182 32.352 32.500 0.056 0.000 0.715 285 K HN 0.214 nan 8.250 nan 0.000 0.439 286 L N 1.241 122.508 121.223 0.074 0.000 2.093 286 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 286 L C 2.072 178.989 176.870 0.079 0.000 1.085 286 L CA 2.311 57.192 54.840 0.068 0.000 0.755 286 L CB -0.236 41.860 42.059 0.062 0.000 0.904 286 L HN 0.487 nan 8.230 nan 0.000 0.435 287 T N -6.114 108.504 114.554 0.108 0.000 2.959 287 T HA 0.376 4.726 4.350 -0.000 0.000 0.254 287 T C 1.422 176.212 174.700 0.150 0.000 1.003 287 T CA 0.356 62.532 62.100 0.128 0.000 0.950 287 T CB 0.468 69.427 68.868 0.153 0.000 1.090 287 T HN 0.452 nan 8.240 nan 0.000 0.503 288 G N 0.948 109.840 108.800 0.153 0.000 2.179 288 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 288 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 288 G C -0.028 174.972 174.900 0.167 0.000 0.977 288 G CA -0.044 45.132 45.100 0.127 0.000 0.641 288 G HN 0.778 nan 8.290 nan 0.000 0.533 289 W N 2.227 123.551 121.300 0.040 0.000 2.170 289 W HA 0.615 5.275 4.660 -0.001 0.000 0.342 289 W C 0.334 176.878 176.519 0.041 0.000 1.294 289 W CA 0.038 57.410 57.345 0.045 0.000 1.246 289 W CB 0.488 29.980 29.460 0.054 0.000 1.156 289 W HN 0.154 nan 8.180 nan 0.000 0.572 290 R N 5.836 125.759 120.500 -0.963 0.000 2.626 290 R HA 0.330 4.670 4.340 -0.000 0.000 0.274 290 R C -2.538 172.836 176.300 -1.544 0.000 1.031 290 R CA -2.147 53.310 56.100 -1.072 0.000 0.898 290 R CB 1.304 31.331 30.300 -0.455 0.000 1.222 290 R HN 0.359 nan 8.270 nan 0.000 0.455 291 P HA 0.042 nan 4.420 nan 0.000 0.271 291 P C 0.589 177.692 177.300 -0.329 0.000 1.218 291 P CA 0.031 62.727 63.100 -0.672 0.000 0.780 291 P CB 0.735 32.267 31.700 -0.280 0.000 0.901 292 T N -1.569 112.901 114.554 -0.140 0.000 3.040 292 T HA 0.304 4.653 4.350 -0.000 0.000 0.250 292 T C 0.735 175.404 174.700 -0.053 0.000 1.058 292 T CA 0.138 62.186 62.100 -0.087 0.000 0.988 292 T CB -0.094 68.753 68.868 -0.035 0.000 0.993 292 T HN 0.306 nan 8.240 nan 0.000 0.519 293 M N 2.136 121.724 119.600 -0.021 0.000 2.484 293 M HA 0.414 4.894 4.480 -0.000 0.000 0.289 293 M C -0.233 176.078 176.300 0.020 0.000 1.206 293 M CA -0.868 54.423 55.300 -0.016 0.000 0.892 293 M CB 2.786 35.369 32.600 -0.028 0.000 1.712 293 M HN 0.213 nan 8.290 nan 0.000 0.462 294 T N -1.373 113.188 114.554 0.012 0.000 2.754 294 T HA 0.275 4.624 4.350 -0.000 0.000 0.286 294 T C 0.948 175.694 174.700 0.076 0.000 0.997 294 T CA -0.538 61.584 62.100 0.038 0.000 0.982 294 T CB 0.912 69.792 68.868 0.020 0.000 1.027 294 T HN 0.607 nan 8.240 nan 0.000 0.529 295 S N 0.581 116.345 115.700 0.107 0.000 2.368 295 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 295 S C 2.494 177.142 174.600 0.080 0.000 1.030 295 S CA 1.105 59.401 58.200 0.159 0.000 0.999 295 S CB -1.050 62.274 63.200 0.206 0.000 0.844 295 S HN 0.874 nan 8.310 nan 0.000 0.459 296 A N 1.425 124.268 122.820 0.038 0.000 1.933 296 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 296 A C 1.990 179.564 177.584 -0.016 0.000 1.175 296 A CA 1.445 53.479 52.037 -0.005 0.000 0.628 296 A CB -0.482 18.516 19.000 -0.004 0.000 0.814 296 A HN 0.560 nan 8.150 nan 0.000 0.444 297 E N -0.355 119.839 120.200 -0.011 0.000 2.107 297 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 297 E C 2.297 178.867 176.600 -0.050 0.000 0.982 297 E CA 0.765 57.141 56.400 -0.042 0.000 0.809 297 E CB -0.248 29.421 29.700 -0.051 0.000 0.756 297 E HN 0.616 nan 8.360 nan 0.000 0.459 298 A N 0.994 123.826 122.820 0.019 0.000 1.930 298 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 298 A C 2.474 180.126 177.584 0.113 0.000 1.175 298 A CA 1.001 53.099 52.037 0.103 0.000 0.627 298 A CB -0.545 18.605 19.000 0.250 0.000 0.815 298 A HN 0.102 nan 8.150 nan 0.000 0.443 299 V N 0.230 120.163 119.914 0.032 0.000 2.358 299 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 299 V C 2.537 178.617 176.094 -0.023 0.000 1.047 299 V CA 2.378 64.655 62.300 -0.039 0.000 1.035 299 V CB -0.625 31.102 31.823 -0.160 0.000 0.658 299 V HN 0.715 nan 8.190 nan 0.000 0.452 300 K N 0.436 120.814 120.400 -0.036 0.000 2.026 300 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 300 K C 2.246 178.823 176.600 -0.039 0.000 1.048 300 K CA 1.828 58.089 56.287 -0.043 0.000 0.929 300 K CB -0.142 32.325 32.500 -0.055 0.000 0.713 300 K HN 0.234 nan 8.250 nan 0.000 0.439 301 K N 0.445 120.806 120.400 -0.064 0.000 2.057 301 K HA -0.073 4.246 4.320 -0.000 0.000 0.207 301 K C 1.816 178.455 176.600 0.066 0.000 1.049 301 K CA 2.170 58.406 56.287 -0.085 0.000 0.931 301 K CB -0.622 31.664 32.500 -0.355 0.000 0.714 301 K HN 0.170 nan 8.250 nan 0.000 0.440 302 T N 0.333 114.978 114.554 0.153 0.000 2.746 302 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 302 T C 1.789 176.536 174.700 0.078 0.000 1.039 302 T CA 1.382 63.591 62.100 0.182 0.000 1.142 302 T CB -0.478 68.483 68.868 0.154 0.000 0.866 302 T HN 0.379 nan 8.240 nan 0.000 0.444 303 A N 1.631 124.471 122.820 0.033 0.000 1.933 303 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 303 A C 2.185 179.767 177.584 -0.003 0.000 1.175 303 A CA 1.664 53.703 52.037 0.004 0.000 0.628 303 A CB -0.520 18.465 19.000 -0.025 0.000 0.814 303 A HN 0.589 nan 8.150 nan 0.000 0.444 304 E N -0.115 120.083 120.200 -0.003 0.000 2.072 304 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 304 E C 1.425 178.044 176.600 0.032 0.000 0.985 304 E CA 1.097 57.493 56.400 -0.006 0.000 0.801 304 E CB -0.189 29.502 29.700 -0.014 0.000 0.750 304 E HN 0.554 nan 8.360 nan 0.000 0.452 305 D N 0.887 121.328 120.400 0.068 0.000 2.097 305 D HA -0.133 4.506 4.640 -0.000 0.000 0.195 305 D C 2.110 178.462 176.300 0.086 0.000 0.989 305 D CA 0.919 54.975 54.000 0.094 0.000 0.827 305 D CB -0.172 40.711 40.800 0.138 0.000 0.966 305 D HN 0.168 nan 8.370 nan 0.000 0.456 306 L N 0.742 122.013 121.223 0.080 0.000 2.141 306 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 306 L C 2.570 179.508 176.870 0.114 0.000 1.094 306 L CA 0.684 55.583 54.840 0.098 0.000 0.763 306 L CB -0.436 41.679 42.059 0.094 0.000 0.908 306 L HN -0.042 nan 8.230 nan 0.000 0.437 307 A N 0.505 123.371 122.820 0.077 0.000 1.908 307 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 307 A C 2.326 180.001 177.584 0.151 0.000 1.181 307 A CA 1.749 53.839 52.037 0.088 0.000 0.627 307 A CB -0.331 18.644 19.000 -0.042 0.000 0.818 307 A HN 0.331 nan 8.150 nan 0.000 0.445 308 K N -0.656 119.810 120.400 0.109 0.000 2.217 308 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 308 K C 1.721 178.396 176.600 0.125 0.000 1.051 308 K CA 1.353 57.708 56.287 0.113 0.000 0.952 308 K CB -0.048 32.502 32.500 0.084 0.000 0.736 308 K HN 0.642 nan 8.250 nan 0.000 0.453 309 E N 0.037 120.316 120.200 0.132 0.000 2.250 309 E HA 0.009 4.359 4.350 -0.000 0.000 0.192 309 E C 1.410 178.100 176.600 0.149 0.000 0.986 309 E CA 0.575 57.058 56.400 0.137 0.000 0.849 309 E CB 0.373 30.159 29.700 0.144 0.000 0.797 309 E HN 0.189 nan 8.360 nan 0.000 0.482 310 L N -1.033 120.294 121.223 0.173 0.000 2.840 310 L HA 0.252 4.592 4.340 -0.000 0.000 0.249 310 L C 1.007 177.988 176.870 0.184 0.000 1.119 310 L CA -0.396 54.544 54.840 0.168 0.000 0.930 310 L CB 0.437 42.598 42.059 0.170 0.000 1.295 310 L HN 0.140 nan 8.230 nan 0.000 0.534 311 W N 0.000 121.309 121.300 0.016 0.000 2.388 311 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 311 W CA 0.000 57.348 57.345 0.005 0.000 1.226 311 W CB 0.000 29.462 29.460 0.003 0.000 1.126 311 W HN 0.000 nan 8.180 nan 0.000 0.535