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 3dg7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIVAIGAIP FSIPYTKPLR FASGEVHAAE HVLVRVHTDD GIVGVAEAPP DATA SEQUENCE RPFTYGETQT GIVAVIEQYF APALIGLTLT EREVAHTRMA RTVGNPTAKA DATA SEQUENCE AIDMAMWDAL GQSLRLSVSE MLGGYTDRMR VSHMLGFDDP VKMVAEAERI DATA SEQUENCE RETYGINTFK VKVGRRPVQL DTAVVRALRE RFGDAIELYV DGNRGWSAAE DATA SEQUENCE SLRAMREMAD LDLLFAEELC PADDVLSRRR LVGQLDMPFI ADESVPTPAD DATA SEQUENCE VTREVLGGSA TAISIKTART GFTGSTRVHH LAEGLGLDMV MGNQIDGQIG DATA SEQUENCE TACTVSFGTA FERTSRHAGE LSNFLDMSDD LLTVPLQISD GQLHRRPGPG DATA SEQUENCE LGIEIDPDKL AHYRTD 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.028 0.000 1.302 2 K N 1.659 122.058 120.400 -0.001 0.000 2.156 2 K HA 0.626 4.944 4.320 -0.002 0.000 0.271 2 K C -0.583 176.026 176.600 0.015 0.000 0.995 2 K CA -0.481 55.808 56.287 0.003 0.000 0.890 2 K CB 1.358 33.861 32.500 0.004 0.000 1.073 2 K HN 0.360 nan 8.250 nan 0.000 0.454 3 I N 5.566 126.146 120.570 0.017 0.000 2.517 3 I HA -0.060 4.108 4.170 -0.002 0.000 0.285 3 I C 1.297 177.438 176.117 0.041 0.000 1.106 3 I CA -0.186 61.135 61.300 0.035 0.000 1.402 3 I CB 0.988 39.008 38.000 0.033 0.000 1.399 3 I HN 0.556 nan 8.210 nan 0.000 0.535 4 V N 3.238 123.186 119.914 0.057 0.000 3.523 4 V HA 0.594 4.713 4.120 -0.002 0.000 0.255 4 V C 0.621 176.737 176.094 0.037 0.000 1.226 4 V CA 0.466 62.790 62.300 0.040 0.000 1.092 4 V CB 0.052 31.895 31.823 0.033 0.000 0.817 4 V HN 0.744 nan 8.190 nan 0.000 0.458 5 A N -0.137 122.729 122.820 0.077 0.000 2.605 5 A HA 0.827 5.146 4.320 -0.002 0.000 0.294 5 A C -1.428 176.262 177.584 0.177 0.000 1.062 5 A CA -0.492 51.586 52.037 0.068 0.000 0.682 5 A CB 1.427 20.390 19.000 -0.062 0.000 1.278 5 A HN 0.286 nan 8.150 nan 0.000 0.410 6 I N 1.310 121.966 120.570 0.144 0.000 2.512 6 I HA 0.561 4.729 4.170 -0.002 0.000 0.287 6 I C 0.415 176.621 176.117 0.148 0.000 1.069 6 I CA -0.461 60.940 61.300 0.168 0.000 1.056 6 I CB 2.268 40.342 38.000 0.122 0.000 1.229 6 I HN 0.858 nan 8.210 nan 0.000 0.429 7 G N 4.025 112.936 108.800 0.185 0.000 2.473 7 G HA2 0.820 4.779 3.960 -0.002 0.000 0.321 7 G HA3 0.820 4.779 3.960 -0.002 0.000 0.321 7 G C -1.327 173.651 174.900 0.131 0.000 1.200 7 G CA -0.673 44.514 45.100 0.145 0.000 0.963 7 G HN 0.700 nan 8.290 nan 0.000 0.483 8 A N 1.154 124.041 122.820 0.112 0.000 2.375 8 A HA 0.688 5.007 4.320 -0.002 0.000 0.291 8 A C -0.648 177.005 177.584 0.115 0.000 1.160 8 A CA -0.461 51.644 52.037 0.113 0.000 0.747 8 A CB 0.519 19.577 19.000 0.097 0.000 1.170 8 A HN 0.582 nan 8.150 nan 0.000 0.458 9 I N 4.921 125.581 120.570 0.150 0.000 2.355 9 I HA 0.348 4.516 4.170 -0.002 0.000 0.288 9 I C -2.210 174.043 176.117 0.227 0.000 0.999 9 I CA -2.240 59.160 61.300 0.168 0.000 1.163 9 I CB 2.424 40.527 38.000 0.172 0.000 1.316 9 I HN 0.433 nan 8.210 nan 0.000 0.454 10 P HA 0.278 nan 4.420 nan 0.000 0.279 10 P C -1.192 176.239 177.300 0.218 0.000 1.239 10 P CA 0.021 63.188 63.100 0.112 0.000 0.789 10 P CB 0.840 32.571 31.700 0.052 0.000 0.933 11 F N -1.205 118.790 119.950 0.075 0.000 2.645 11 F HA 0.746 5.272 4.527 -0.003 0.000 0.310 11 F C -1.249 174.578 175.800 0.046 0.000 1.102 11 F CA -1.227 56.818 58.000 0.075 0.000 0.952 11 F CB 1.420 40.475 39.000 0.092 0.000 1.326 11 F HN 0.262 nan 8.300 nan 0.000 0.456 12 S N 2.044 117.891 115.700 0.245 0.000 2.614 12 S HA 0.789 5.257 4.470 -0.002 0.000 0.288 12 S C -1.484 173.202 174.600 0.144 0.000 1.137 12 S CA -0.513 57.740 58.200 0.089 0.000 0.992 12 S CB 0.797 64.037 63.200 0.066 0.000 1.026 12 S HN 0.673 nan 8.310 nan 0.000 0.486 13 I N 5.492 126.062 120.570 -0.001 0.000 2.447 13 I HA 0.387 4.556 4.170 -0.002 0.000 0.287 13 I C -2.462 173.652 176.117 -0.005 0.000 1.023 13 I CA -2.501 58.702 61.300 -0.162 0.000 1.083 13 I CB 2.428 40.197 38.000 -0.386 0.000 1.245 13 I HN 0.406 nan 8.210 nan 0.000 0.434 14 P HA 0.060 nan 4.420 nan 0.000 0.269 14 P C -1.214 176.171 177.300 0.142 0.000 1.209 14 P CA 0.089 63.277 63.100 0.146 0.000 0.776 14 P CB 0.359 32.147 31.700 0.147 0.000 0.876 15 Y N 0.439 120.769 120.300 0.050 0.000 2.310 15 Y HA 0.119 4.668 4.550 -0.003 0.000 0.326 15 Y C 2.070 178.006 175.900 0.059 0.000 1.151 15 Y CA 0.413 58.541 58.100 0.046 0.000 1.195 15 Y CB 0.534 39.017 38.460 0.038 0.000 1.210 15 Y HN 0.343 nan 8.280 nan 0.000 0.483 16 T N 1.867 116.489 114.554 0.114 0.000 2.821 16 T HA -0.096 4.253 4.350 -0.002 0.000 0.267 16 T C -0.148 174.636 174.700 0.140 0.000 1.046 16 T CA 1.286 63.449 62.100 0.104 0.000 1.139 16 T CB -0.240 68.665 68.868 0.062 0.000 0.871 16 T HN 0.561 nan 8.240 nan 0.000 0.454 17 K N 0.941 121.455 120.400 0.191 0.000 2.550 17 K HA 0.444 4.763 4.320 -0.002 0.000 0.252 17 K C -3.466 173.240 176.600 0.178 0.000 0.943 17 K CA -2.173 54.211 56.287 0.161 0.000 0.806 17 K CB 2.035 34.606 32.500 0.120 0.000 1.289 17 K HN -0.188 nan 8.250 nan 0.000 0.435 18 P HA -0.000 nan 4.420 nan 0.000 0.269 18 P C -0.868 176.318 177.300 -0.190 0.000 1.209 18 P CA -0.554 62.427 63.100 -0.197 0.000 0.776 18 P CB 0.720 32.180 31.700 -0.400 0.000 0.876 19 L N 4.111 125.151 121.223 -0.304 0.000 2.257 19 L HA 0.364 4.703 4.340 -0.002 0.000 0.290 19 L C 0.219 176.940 176.870 -0.248 0.000 1.044 19 L CA -0.255 54.489 54.840 -0.160 0.000 0.810 19 L CB 0.388 42.401 42.059 -0.078 0.000 1.193 19 L HN 0.295 nan 8.230 nan 0.000 0.425 20 R N 5.454 125.800 120.500 -0.256 0.000 2.514 20 R HA 0.766 5.105 4.340 -0.002 0.000 0.301 20 R C -1.230 174.641 176.300 -0.716 0.000 0.962 20 R CA -0.448 55.355 56.100 -0.495 0.000 0.882 20 R CB 1.508 31.654 30.300 -0.256 0.000 1.143 20 R HN 0.624 nan 8.270 nan 0.000 0.452 21 F N -1.619 117.800 119.950 -0.885 0.000 2.754 21 F HA 0.622 5.148 4.527 -0.002 0.000 0.320 21 F C 0.772 176.149 175.800 -0.706 0.000 1.156 21 F CA -1.248 55.965 58.000 -1.312 0.000 0.950 21 F CB 0.579 39.094 39.000 -0.810 0.000 1.388 21 F HN 0.437 nan 8.300 nan 0.000 0.485 22 A N 0.471 123.187 122.820 -0.173 0.000 1.883 22 A HA -0.114 4.204 4.320 -0.002 0.000 0.217 22 A C 2.023 179.578 177.584 -0.047 0.000 1.186 22 A CA 2.742 54.837 52.037 0.096 0.000 0.624 22 A CB -1.550 17.502 19.000 0.088 0.000 0.822 22 A HN 0.979 nan 8.150 nan 0.000 0.444 23 S N -2.170 113.512 115.700 -0.030 0.000 2.527 23 S HA 0.459 4.927 4.470 -0.002 0.000 0.222 23 S C 0.911 175.275 174.600 -0.393 0.000 0.985 23 S CA 0.710 58.855 58.200 -0.092 0.000 0.921 23 S CB -0.101 63.117 63.200 0.031 0.000 0.772 23 S HN 1.493 nan 8.310 nan 0.000 0.529 24 G N -0.322 107.930 108.800 -0.915 0.000 2.335 24 G HA2 0.514 4.472 3.960 -0.002 0.000 0.291 24 G HA3 0.514 4.472 3.960 -0.002 0.000 0.291 24 G C -2.244 171.571 174.900 -1.808 0.000 1.261 24 G CA -0.878 43.480 45.100 -1.236 0.000 0.871 24 G HN 0.234 nan 8.290 nan 0.000 0.491 25 E N -1.587 117.918 120.200 -1.160 0.000 2.390 25 E HA 0.568 4.917 4.350 -0.002 0.000 0.277 25 E C -1.617 174.742 176.600 -0.401 0.000 0.939 25 E CA -0.844 55.027 56.400 -0.881 0.000 0.769 25 E CB 3.206 32.598 29.700 -0.513 0.000 1.251 25 E HN 0.331 nan 8.360 nan 0.000 0.450 26 V N 2.571 122.225 119.914 -0.434 0.000 2.443 26 V HA 0.203 4.321 4.120 -0.002 0.000 0.293 26 V C 0.032 175.740 176.094 -0.645 0.000 1.021 26 V CA -0.534 61.570 62.300 -0.327 0.000 0.848 26 V CB 1.129 32.803 31.823 -0.249 0.000 0.998 26 V HN 0.770 nan 8.190 nan 0.000 0.424 27 H N 2.857 121.801 119.070 -0.211 0.000 2.740 27 H HA 0.615 5.170 4.556 -0.002 0.000 0.265 27 H C 0.553 175.886 175.328 0.008 0.000 0.978 27 H CA 0.844 56.821 56.048 -0.117 0.000 1.198 27 H CB 1.672 31.411 29.762 -0.038 0.000 1.467 27 H HN 0.678 nan 8.280 nan 0.000 0.511 28 A N 0.536 123.413 122.820 0.094 0.000 2.604 28 A HA 0.624 4.942 4.320 -0.002 0.000 0.295 28 A C -1.107 176.573 177.584 0.161 0.000 1.067 28 A CA -0.252 51.927 52.037 0.236 0.000 0.683 28 A CB 0.909 19.998 19.000 0.148 0.000 1.281 28 A HN 0.148 nan 8.150 nan 0.000 0.407 29 A N 1.346 124.249 122.820 0.138 0.000 2.798 29 A HA 0.546 4.865 4.320 -0.002 0.000 0.316 29 A C -0.134 177.182 177.584 -0.447 0.000 1.506 29 A CA -0.198 51.687 52.037 -0.253 0.000 1.162 29 A CB -0.630 18.116 19.000 -0.422 0.000 1.138 29 A HN 0.618 nan 8.150 nan 0.000 0.532 30 E N 2.564 122.643 120.200 -0.201 0.000 2.028 30 E HA 0.166 4.515 4.350 -0.002 0.000 0.275 30 E C -0.372 176.134 176.600 -0.157 0.000 1.171 30 E CA -0.036 56.254 56.400 -0.184 0.000 1.186 30 E CB 0.050 29.722 29.700 -0.046 0.000 1.256 30 E HN 0.847 nan 8.360 nan 0.000 0.474 31 H N -0.503 118.170 119.070 -0.661 0.000 2.580 31 H HA 0.510 5.064 4.556 -0.002 0.000 0.324 31 H C -0.223 174.718 175.328 -0.645 0.000 1.436 31 H CA -1.376 54.296 56.048 -0.627 0.000 1.464 31 H CB 1.437 30.862 29.762 -0.561 0.000 1.752 31 H HN 0.015 nan 8.280 nan 0.000 0.726 32 V N 1.985 121.831 119.914 -0.114 0.000 2.483 32 V HA 0.085 4.203 4.120 -0.002 0.000 0.297 32 V C -0.751 175.499 176.094 0.259 0.000 1.027 32 V CA -0.666 61.668 62.300 0.057 0.000 0.855 32 V CB 1.733 33.583 31.823 0.044 0.000 0.995 32 V HN 0.324 nan 8.190 nan 0.000 0.424 33 L N 6.979 128.460 121.223 0.431 0.000 2.281 33 L HA 0.551 4.890 4.340 -0.002 0.000 0.285 33 L C -0.293 176.690 176.870 0.188 0.000 1.074 33 L CA 0.501 55.547 54.840 0.343 0.000 0.817 33 L CB 1.211 43.431 42.059 0.268 0.000 1.168 33 L HN 0.463 nan 8.230 nan 0.000 0.434 34 V N 6.502 126.496 119.914 0.132 0.000 2.435 34 V HA 0.594 4.713 4.120 -0.002 0.000 0.290 34 V C 0.048 176.181 176.094 0.065 0.000 1.030 34 V CA -0.643 61.714 62.300 0.096 0.000 0.881 34 V CB 1.431 33.296 31.823 0.070 0.000 0.983 34 V HN 0.724 nan 8.190 nan 0.000 0.445 35 R N 3.282 123.822 120.500 0.067 0.000 2.561 35 R HA 0.712 5.051 4.340 -0.002 0.000 0.297 35 R C -1.609 174.683 176.300 -0.012 0.000 0.969 35 R CA -0.756 55.334 56.100 -0.017 0.000 0.879 35 R CB 2.515 32.784 30.300 -0.052 0.000 1.178 35 R HN 0.471 nan 8.270 nan 0.000 0.445 36 V N 3.838 123.701 119.914 -0.085 0.000 2.357 36 V HA 0.232 4.351 4.120 -0.002 0.000 0.284 36 V C -0.678 175.351 176.094 -0.109 0.000 1.018 36 V CA -0.820 61.472 62.300 -0.014 0.000 0.841 36 V CB 1.050 32.879 31.823 0.009 0.000 0.991 36 V HN 0.686 nan 8.190 nan 0.000 0.437 37 H N 2.048 121.133 119.070 0.026 0.000 2.489 37 H HA 0.596 5.151 4.556 -0.002 0.000 0.322 37 H C 0.607 175.943 175.328 0.014 0.000 1.091 37 H CA -0.167 55.893 56.048 0.020 0.000 1.291 37 H CB 1.398 31.171 29.762 0.019 0.000 1.436 37 H HN 0.744 nan 8.280 nan 0.000 0.480 38 T N -1.357 113.257 114.554 0.101 0.000 2.948 38 T HA 0.117 4.466 4.350 -0.002 0.000 0.285 38 T C 0.790 175.525 174.700 0.057 0.000 1.019 38 T CA -0.948 61.187 62.100 0.059 0.000 1.013 38 T CB 1.210 70.093 68.868 0.025 0.000 1.117 38 T HN 0.635 nan 8.240 nan 0.000 0.533 39 D N -0.510 119.911 120.400 0.035 0.000 2.352 39 D HA 0.019 4.657 4.640 -0.002 0.000 0.232 39 D C 0.346 176.659 176.300 0.022 0.000 1.055 39 D CA 0.086 54.102 54.000 0.027 0.000 0.891 39 D CB -0.201 40.609 40.800 0.017 0.000 0.897 39 D HN 0.516 nan 8.370 nan 0.000 0.529 40 D N -0.429 119.985 120.400 0.022 0.000 2.398 40 D HA 0.202 4.840 4.640 -0.002 0.000 0.210 40 D C 1.682 177.995 176.300 0.021 0.000 1.094 40 D CA 0.643 54.652 54.000 0.016 0.000 0.839 40 D CB 0.712 41.517 40.800 0.009 0.000 0.963 40 D HN 0.367 nan 8.370 nan 0.000 0.506 41 G N 1.102 109.923 108.800 0.034 0.000 2.176 41 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.253 41 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.253 41 G C 0.388 175.311 174.900 0.037 0.000 0.979 41 G CA -0.170 44.955 45.100 0.042 0.000 0.641 41 G HN 0.353 nan 8.290 nan 0.000 0.530 42 I N 1.021 121.605 120.570 0.023 0.000 2.519 42 I HA 0.416 4.585 4.170 -0.002 0.000 0.287 42 I C 0.358 176.460 176.117 -0.025 0.000 1.047 42 I CA -0.529 60.773 61.300 0.003 0.000 1.381 42 I CB 1.538 39.538 38.000 0.000 0.000 1.417 42 I HN -0.100 nan 8.210 nan 0.000 0.540 43 V N 5.429 125.306 119.914 -0.063 0.000 2.407 43 V HA 0.482 4.601 4.120 -0.002 0.000 0.291 43 V C 0.453 176.480 176.094 -0.113 0.000 1.018 43 V CA -0.587 61.610 62.300 -0.172 0.000 0.842 43 V CB 1.373 33.057 31.823 -0.231 0.000 0.996 43 V HN 0.897 nan 8.190 nan 0.000 0.426 44 G N 3.166 111.906 108.800 -0.101 0.000 2.389 44 G HA2 0.699 4.657 3.960 -0.002 0.000 0.317 44 G HA3 0.699 4.657 3.960 -0.002 0.000 0.317 44 G C -0.527 174.352 174.900 -0.034 0.000 1.137 44 G CA -0.338 44.745 45.100 -0.028 0.000 0.870 44 G HN 1.033 nan 8.290 nan 0.000 0.496 45 V N -1.145 118.774 119.914 0.008 0.000 3.141 45 V HA 1.033 5.152 4.120 -0.002 0.000 0.312 45 V C -0.066 176.053 176.094 0.041 0.000 1.157 45 V CA -0.492 61.816 62.300 0.014 0.000 1.041 45 V CB 1.350 33.175 31.823 0.004 0.000 1.071 45 V HN 2.012 nan 8.190 nan 0.000 0.441 46 A N 1.660 124.505 122.820 0.042 0.000 2.544 46 A HA 0.795 5.113 4.320 -0.002 0.000 0.291 46 A C -1.065 176.559 177.584 0.066 0.000 1.055 46 A CA -0.177 51.881 52.037 0.035 0.000 0.651 46 A CB 1.363 20.357 19.000 -0.010 0.000 1.296 46 A HN 1.581 nan 8.150 nan 0.000 0.431 47 E N 0.023 120.260 120.200 0.062 0.000 2.299 47 E HA 0.797 5.146 4.350 -0.002 0.000 0.265 47 E C -0.525 176.073 176.600 -0.002 0.000 0.911 47 E CA -0.757 55.710 56.400 0.113 0.000 0.789 47 E CB 2.328 32.169 29.700 0.234 0.000 1.246 47 E HN 1.561 nan 8.360 nan 0.000 0.427 48 A N 2.836 125.642 122.820 -0.023 0.000 2.340 48 A HA 0.483 4.801 4.320 -0.002 0.000 0.297 48 A C -2.561 174.900 177.584 -0.206 0.000 1.195 48 A CA -1.680 50.295 52.037 -0.103 0.000 0.769 48 A CB 1.022 19.991 19.000 -0.050 0.000 1.163 48 A HN 0.521 nan 8.150 nan 0.000 0.472 49 P HA 0.314 nan 4.420 nan 0.000 0.297 49 P C -2.963 174.217 177.300 -0.200 0.000 1.342 49 P CA -1.664 61.128 63.100 -0.513 0.000 0.801 49 P CB 1.266 32.570 31.700 -0.660 0.000 0.920 50 P HA 0.171 nan 4.420 nan 0.000 0.276 50 P C -0.236 176.953 177.300 -0.186 0.000 1.253 50 P CA -0.042 62.997 63.100 -0.102 0.000 0.766 50 P CB 0.693 32.349 31.700 -0.073 0.000 0.845 51 R N 5.556 125.902 120.500 -0.256 0.000 2.494 51 R HA 0.234 4.573 4.340 -0.002 0.000 0.284 51 R C -1.815 174.060 176.300 -0.709 0.000 1.525 51 R CA -1.909 53.790 56.100 -0.669 0.000 1.460 51 R CB 1.079 31.080 30.300 -0.499 0.000 1.134 51 R HN 0.386 nan 8.270 nan 0.000 0.592 52 P HA -0.170 nan 4.420 nan 0.000 0.216 52 P C 0.942 178.083 177.300 -0.265 0.000 1.150 52 P CA 1.353 64.254 63.100 -0.331 0.000 0.843 52 P CB -0.077 31.506 31.700 -0.195 0.000 0.787 53 F N -1.544 118.389 119.950 -0.028 0.000 2.811 53 F HA 0.269 4.794 4.527 -0.003 0.000 0.301 53 F C 1.312 177.052 175.800 -0.101 0.000 1.151 53 F CA 0.256 58.235 58.000 -0.035 0.000 1.412 53 F CB -1.624 37.381 39.000 0.008 0.000 1.113 53 F HN -0.205 nan 8.300 nan 0.000 0.579 54 T N -2.001 112.443 114.554 -0.183 0.000 3.176 54 T HA 0.107 4.456 4.350 -0.002 0.000 0.259 54 T C 0.674 175.056 174.700 -0.529 0.000 0.978 54 T CA 0.583 62.452 62.100 -0.385 0.000 1.050 54 T CB -0.086 68.372 68.868 -0.683 0.000 1.136 54 T HN 0.214 nan 8.240 nan 0.000 0.465 55 Y N 0.400 120.642 120.300 -0.097 0.000 2.432 55 Y HA 0.514 5.063 4.550 -0.003 0.000 0.252 55 Y C 1.814 177.665 175.900 -0.081 0.000 1.097 55 Y CA -0.359 57.693 58.100 -0.081 0.000 1.250 55 Y CB 0.401 38.804 38.460 -0.094 0.000 1.245 55 Y HN 0.343 nan 8.280 nan 0.000 0.522 56 G N 0.570 109.368 108.800 -0.003 0.000 2.157 56 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.248 56 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.248 56 G C 0.019 174.904 174.900 -0.025 0.000 0.979 56 G CA 0.038 45.125 45.100 -0.021 0.000 0.650 56 G HN 0.366 nan 8.290 nan 0.000 0.529 57 E N 0.903 121.094 120.200 -0.016 0.000 2.349 57 E HA 0.535 4.884 4.350 -0.002 0.000 0.265 57 E C 0.680 177.244 176.600 -0.060 0.000 1.064 57 E CA 0.388 56.772 56.400 -0.026 0.000 0.886 57 E CB 0.925 30.620 29.700 -0.009 0.000 1.036 57 E HN 0.428 nan 8.360 nan 0.000 0.413 58 T N -1.570 112.957 114.554 -0.044 0.000 2.924 58 T HA 0.122 4.471 4.350 -0.002 0.000 0.291 58 T C 0.825 175.505 174.700 -0.033 0.000 1.045 58 T CA -0.837 61.237 62.100 -0.045 0.000 1.015 58 T CB 1.822 70.671 68.868 -0.031 0.000 1.103 58 T HN 0.537 nan 8.240 nan 0.000 0.496 59 Q N 0.508 120.290 119.800 -0.030 0.000 2.096 59 Q HA -0.149 4.189 4.340 -0.002 0.000 0.204 59 Q C 1.819 177.813 176.000 -0.010 0.000 0.982 59 Q CA 2.328 58.117 55.803 -0.024 0.000 0.850 59 Q CB -0.653 28.069 28.738 -0.028 0.000 0.901 59 Q HN 0.883 nan 8.270 nan 0.000 0.422 60 T N -0.418 114.132 114.554 -0.008 0.000 2.777 60 T HA -0.099 4.250 4.350 -0.002 0.000 0.266 60 T C 1.588 176.288 174.700 0.000 0.000 1.040 60 T CA 1.171 63.271 62.100 -0.000 0.000 1.141 60 T CB -0.596 68.271 68.868 -0.001 0.000 0.868 60 T HN 0.592 nan 8.240 nan 0.000 0.444 61 G N 1.065 109.861 108.800 -0.007 0.000 2.422 61 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.218 61 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.218 61 G C 1.532 176.429 174.900 -0.005 0.000 1.146 61 G CA 0.383 45.476 45.100 -0.011 0.000 0.769 61 G HN 0.474 nan 8.290 nan 0.000 0.547 62 I N 0.330 120.901 120.570 0.001 0.000 2.179 62 I HA -0.159 4.010 4.170 -0.002 0.000 0.242 62 I C 2.779 178.920 176.117 0.039 0.000 1.088 62 I CA 0.569 61.882 61.300 0.021 0.000 1.357 62 I CB -0.255 37.752 38.000 0.011 0.000 1.051 62 I HN 0.022 nan 8.210 nan 0.000 0.409 63 V N 1.049 120.982 119.914 0.032 0.000 2.343 63 V HA -0.314 3.805 4.120 -0.002 0.000 0.247 63 V C 2.696 178.810 176.094 0.034 0.000 1.051 63 V CA 2.019 64.344 62.300 0.042 0.000 1.036 63 V CB -1.096 30.749 31.823 0.037 0.000 0.654 63 V HN 0.503 nan 8.190 nan 0.000 0.451 64 A N -0.495 122.338 122.820 0.021 0.000 1.877 64 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 64 A C 2.469 180.069 177.584 0.026 0.000 1.186 64 A CA 2.121 54.170 52.037 0.020 0.000 0.620 64 A CB -0.858 18.154 19.000 0.020 0.000 0.822 64 A HN 0.326 nan 8.150 nan 0.000 0.443 65 V N 0.036 119.947 119.914 -0.005 0.000 2.407 65 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 65 V C 2.268 178.266 176.094 -0.160 0.000 1.055 65 V CA 2.023 64.262 62.300 -0.101 0.000 1.049 65 V CB -0.390 31.277 31.823 -0.260 0.000 0.662 65 V HN 0.570 nan 8.190 nan 0.000 0.455 66 I N -0.288 120.293 120.570 0.018 0.000 2.202 66 I HA -0.197 3.971 4.170 -0.002 0.000 0.242 66 I C 2.514 178.680 176.117 0.082 0.000 1.091 66 I CA 1.871 63.260 61.300 0.148 0.000 1.368 66 I CB -0.373 37.737 38.000 0.183 0.000 1.058 66 I HN 0.378 nan 8.210 nan 0.000 0.410 67 E N 0.365 120.589 120.200 0.040 0.000 2.106 67 E HA -0.238 4.111 4.350 -0.002 0.000 0.192 67 E C 2.117 178.688 176.600 -0.049 0.000 0.984 67 E CA 1.044 57.450 56.400 0.010 0.000 0.806 67 E CB -0.059 29.645 29.700 0.006 0.000 0.750 67 E HN 0.591 nan 8.360 nan 0.000 0.458 68 Q N -1.117 118.629 119.800 -0.089 0.000 2.302 68 Q HA -0.009 4.329 4.340 -0.002 0.000 0.202 68 Q C 0.918 176.615 176.000 -0.506 0.000 0.936 68 Q CA 0.818 56.459 55.803 -0.271 0.000 0.886 68 Q CB 0.367 28.935 28.738 -0.283 0.000 0.986 68 Q HN 0.322 nan 8.270 nan 0.000 0.487 69 Y N -2.572 117.606 120.300 -0.204 0.000 2.817 69 Y HA 0.076 4.624 4.550 -0.002 0.000 0.257 69 Y C 1.528 177.361 175.900 -0.111 0.000 1.055 69 Y CA -0.153 57.800 58.100 -0.245 0.000 1.319 69 Y CB 0.128 38.299 38.460 -0.481 0.000 1.481 69 Y HN -0.057 nan 8.280 nan 0.000 0.471 70 F N 0.359 120.400 119.950 0.151 0.000 2.128 70 F HA -0.038 4.488 4.527 -0.002 0.000 0.295 70 F C 2.484 178.312 175.800 0.045 0.000 1.100 70 F CA 0.877 58.923 58.000 0.077 0.000 1.260 70 F CB -1.393 37.638 39.000 0.052 0.000 1.009 70 F HN 0.035 nan 8.300 nan 0.000 0.476 71 A N 1.240 124.191 122.820 0.218 0.000 1.873 71 A HA -0.167 4.151 4.320 -0.002 0.000 0.218 71 A C -0.000 177.634 177.584 0.083 0.000 1.193 71 A CA 2.071 54.184 52.037 0.127 0.000 0.629 71 A CB -2.286 16.767 19.000 0.088 0.000 0.826 71 A HN 0.280 nan 8.150 nan 0.000 0.447 72 P HA -0.059 nan 4.420 nan 0.000 0.222 72 P C 1.208 178.533 177.300 0.042 0.000 1.147 72 P CA 1.703 64.815 63.100 0.021 0.000 0.790 72 P CB -0.063 31.620 31.700 -0.027 0.000 0.780 73 A N -0.629 122.241 122.820 0.083 0.000 2.081 73 A HA 0.098 4.417 4.320 -0.002 0.000 0.214 73 A C 2.167 179.798 177.584 0.078 0.000 1.158 73 A CA 0.607 52.699 52.037 0.091 0.000 0.724 73 A CB -0.910 18.178 19.000 0.147 0.000 0.826 73 A HN 0.148 nan 8.150 nan 0.000 0.463 74 L N -0.665 120.608 121.223 0.082 0.000 2.515 74 L HA 0.302 4.641 4.340 -0.002 0.000 0.223 74 L C 0.223 177.118 176.870 0.042 0.000 1.079 74 L CA -0.192 54.682 54.840 0.057 0.000 0.857 74 L CB -0.145 41.949 42.059 0.058 0.000 1.050 74 L HN 0.173 nan 8.230 nan 0.000 0.476 75 I N 1.219 121.816 120.570 0.045 0.000 2.752 75 I HA -0.020 4.149 4.170 -0.002 0.000 0.289 75 I C 1.377 177.509 176.117 0.024 0.000 1.197 75 I CA 1.281 62.602 61.300 0.034 0.000 1.432 75 I CB 0.413 38.431 38.000 0.030 0.000 1.359 75 I HN 0.389 nan 8.210 nan 0.000 0.571 76 G N 5.109 113.920 108.800 0.019 0.000 2.259 76 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.217 76 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.217 76 G C 0.135 175.040 174.900 0.009 0.000 1.001 76 G CA -0.588 44.520 45.100 0.013 0.000 0.627 76 G HN 0.433 nan 8.290 nan 0.000 0.501 77 L N 2.124 123.352 121.223 0.009 0.000 2.418 77 L HA 0.572 4.911 4.340 -0.002 0.000 0.265 77 L C 1.545 178.410 176.870 -0.008 0.000 1.143 77 L CA 0.035 54.875 54.840 0.000 0.000 0.809 77 L CB 1.110 43.169 42.059 0.000 0.000 1.124 77 L HN 0.429 nan 8.230 nan 0.000 0.456 78 T N -1.502 113.040 114.554 -0.019 0.000 2.881 78 T HA 0.339 4.687 4.350 -0.002 0.000 0.278 78 T C 1.005 175.674 174.700 -0.052 0.000 0.982 78 T CA -0.833 61.250 62.100 -0.029 0.000 0.989 78 T CB 0.878 69.727 68.868 -0.031 0.000 1.058 78 T HN 0.460 nan 8.240 nan 0.000 0.529 79 L N 0.829 122.012 121.223 -0.066 0.000 2.622 79 L HA 0.084 4.422 4.340 -0.002 0.000 0.233 79 L C 1.909 178.683 176.870 -0.161 0.000 1.156 79 L CA 0.811 55.585 54.840 -0.111 0.000 0.866 79 L CB -0.749 41.247 42.059 -0.104 0.000 0.980 79 L HN 0.948 nan 8.230 nan 0.000 0.448 80 T N -4.751 109.732 114.554 -0.118 0.000 3.269 80 T HA 0.221 4.569 4.350 -0.002 0.000 0.269 80 T C 0.526 175.171 174.700 -0.091 0.000 0.993 80 T CA -0.378 61.647 62.100 -0.125 0.000 0.909 80 T CB 0.064 68.877 68.868 -0.092 0.000 1.115 80 T HN 0.230 nan 8.240 nan 0.000 0.543 81 E N 0.576 120.725 120.200 -0.085 0.000 3.575 81 E HA 0.267 4.616 4.350 -0.002 0.000 0.201 81 E C 1.218 177.790 176.600 -0.047 0.000 0.999 81 E CA -0.347 56.023 56.400 -0.050 0.000 1.315 81 E CB 0.518 30.200 29.700 -0.029 0.000 1.146 81 E HN 0.332 nan 8.360 nan 0.000 0.453 82 R N 0.773 121.224 120.500 -0.082 0.000 2.117 82 R HA -0.141 4.197 4.340 -0.002 0.000 0.243 82 R C 1.585 177.900 176.300 0.025 0.000 1.143 82 R CA 1.058 57.124 56.100 -0.057 0.000 0.968 82 R CB 0.088 30.318 30.300 -0.117 0.000 0.863 82 R HN 0.127 nan 8.270 nan 0.000 0.444 83 E N 0.231 120.441 120.200 0.018 0.000 2.204 83 E HA -0.097 4.251 4.350 -0.002 0.000 0.194 83 E C 2.064 178.713 176.600 0.081 0.000 0.989 83 E CA 0.775 57.208 56.400 0.054 0.000 0.824 83 E CB 0.057 29.771 29.700 0.023 0.000 0.756 83 E HN 0.169 nan 8.360 nan 0.000 0.477 84 V N 1.241 121.181 119.914 0.044 0.000 2.323 84 V HA -0.170 3.949 4.120 -0.002 0.000 0.244 84 V C 2.427 178.546 176.094 0.041 0.000 1.041 84 V CA 1.612 63.935 62.300 0.038 0.000 1.025 84 V CB -0.780 31.054 31.823 0.019 0.000 0.656 84 V HN 0.214 nan 8.190 nan 0.000 0.451 85 A N -0.679 122.161 122.820 0.034 0.000 1.902 85 A HA -0.293 4.026 4.320 -0.002 0.000 0.217 85 A C 2.261 179.854 177.584 0.014 0.000 1.181 85 A CA 2.016 54.063 52.037 0.016 0.000 0.623 85 A CB -0.941 18.060 19.000 0.002 0.000 0.818 85 A HN 0.690 nan 8.150 nan 0.000 0.443 86 H N -0.180 118.870 119.070 -0.034 0.000 2.319 86 H HA -0.119 4.435 4.556 -0.002 0.000 0.299 86 H C 2.014 177.324 175.328 -0.031 0.000 1.092 86 H CA 2.138 58.163 56.048 -0.037 0.000 1.302 86 H CB -0.122 29.636 29.762 -0.007 0.000 1.373 86 H HN 0.436 nan 8.280 nan 0.000 0.497 87 T N 0.884 115.472 114.554 0.056 0.000 2.777 87 T HA -0.071 4.277 4.350 -0.002 0.000 0.266 87 T C 2.227 176.914 174.700 -0.022 0.000 1.040 87 T CA 1.030 63.139 62.100 0.015 0.000 1.141 87 T CB -0.023 68.883 68.868 0.064 0.000 0.868 87 T HN 0.381 nan 8.240 nan 0.000 0.444 88 R N 0.532 121.031 120.500 -0.001 0.000 2.073 88 R HA 0.086 4.425 4.340 -0.002 0.000 0.234 88 R C 2.603 178.920 176.300 0.029 0.000 1.134 88 R CA 1.275 57.390 56.100 0.025 0.000 0.952 88 R CB -0.333 29.994 30.300 0.044 0.000 0.850 88 R HN 0.387 nan 8.270 nan 0.000 0.433 89 M N 0.031 119.598 119.600 -0.054 0.000 2.213 89 M HA -0.093 4.386 4.480 -0.002 0.000 0.263 89 M C 2.367 178.621 176.300 -0.077 0.000 1.062 89 M CA 1.421 56.650 55.300 -0.119 0.000 1.105 89 M CB -0.237 32.089 32.600 -0.457 0.000 1.385 89 M HN 0.218 nan 8.290 nan 0.000 0.417 90 A N 0.074 122.799 122.820 -0.160 0.000 2.125 90 A HA -0.115 4.203 4.320 -0.002 0.000 0.219 90 A C 2.015 179.573 177.584 -0.044 0.000 1.156 90 A CA 1.110 53.059 52.037 -0.146 0.000 0.671 90 A CB -0.515 18.364 19.000 -0.202 0.000 0.794 90 A HN 0.341 nan 8.150 nan 0.000 0.459 91 R N 0.058 120.560 120.500 0.003 0.000 2.189 91 R HA -0.027 4.312 4.340 -0.002 0.000 0.223 91 R C -0.109 176.203 176.300 0.020 0.000 1.092 91 R CA 0.782 56.895 56.100 0.021 0.000 0.989 91 R CB -0.805 29.522 30.300 0.045 0.000 0.876 91 R HN 0.399 nan 8.270 nan 0.000 0.457 92 T N 1.367 115.955 114.554 0.056 0.000 2.767 92 T HA 0.313 4.662 4.350 -0.002 0.000 0.284 92 T C 0.012 174.721 174.700 0.014 0.000 0.973 92 T CA -0.412 61.701 62.100 0.021 0.000 0.996 92 T CB 2.471 71.392 68.868 0.089 0.000 0.927 92 T HN -0.256 nan 8.240 nan 0.000 0.456 93 V N 3.693 123.587 119.914 -0.033 0.000 2.775 93 V HA 0.590 4.709 4.120 -0.002 0.000 0.299 93 V C 1.378 177.456 176.094 -0.027 0.000 1.062 93 V CA 0.826 63.108 62.300 -0.031 0.000 1.063 93 V CB 0.487 32.287 31.823 -0.038 0.000 0.994 93 V HN 1.242 nan 8.190 nan 0.000 0.483 94 G N 3.672 112.454 108.800 -0.030 0.000 2.547 94 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.271 94 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.271 94 G C 0.218 175.102 174.900 -0.027 0.000 1.209 94 G CA 0.154 45.233 45.100 -0.035 0.000 0.959 94 G HN 1.177 nan 8.290 nan 0.000 0.563 95 N N 0.113 118.798 118.700 -0.024 0.000 2.705 95 N HA -0.165 4.573 4.740 -0.002 0.000 0.255 95 N C -0.892 174.580 175.510 -0.064 0.000 1.008 95 N CA 1.167 54.220 53.050 0.005 0.000 0.742 95 N CB -0.449 38.117 38.487 0.133 0.000 0.906 95 N HN 0.580 nan 8.380 nan 0.000 0.541 96 P HA -0.232 nan 4.420 nan 0.000 0.214 96 P C 1.599 178.714 177.300 -0.308 0.000 1.163 96 P CA 2.262 65.164 63.100 -0.330 0.000 0.883 96 P CB -0.231 31.098 31.700 -0.618 0.000 0.788 97 T N -2.609 111.763 114.554 -0.303 0.000 2.915 97 T HA 0.055 4.404 4.350 -0.002 0.000 0.269 97 T C 2.104 176.726 174.700 -0.131 0.000 1.071 97 T CA 1.164 63.134 62.100 -0.217 0.000 1.132 97 T CB -1.038 67.728 68.868 -0.170 0.000 0.878 97 T HN 0.057 nan 8.240 nan 0.000 0.479 98 A N 2.266 125.048 122.820 -0.063 0.000 1.873 98 A HA -0.004 4.315 4.320 -0.002 0.000 0.215 98 A C 2.450 179.997 177.584 -0.062 0.000 1.186 98 A CA 1.506 53.563 52.037 0.032 0.000 0.616 98 A CB -0.537 18.589 19.000 0.209 0.000 0.823 98 A HN 0.574 nan 8.150 nan 0.000 0.442 99 K N -0.244 120.044 120.400 -0.185 0.000 2.026 99 K HA -0.031 4.288 4.320 -0.002 0.000 0.208 99 K C 2.335 178.782 176.600 -0.256 0.000 1.048 99 K CA 1.119 57.174 56.287 -0.386 0.000 0.929 99 K CB -0.346 31.912 32.500 -0.403 0.000 0.713 99 K HN 0.418 nan 8.250 nan 0.000 0.439 100 A N 1.665 124.351 122.820 -0.223 0.000 1.902 100 A HA -0.146 4.172 4.320 -0.002 0.000 0.217 100 A C 2.401 179.858 177.584 -0.212 0.000 1.181 100 A CA 1.923 53.822 52.037 -0.229 0.000 0.623 100 A CB -0.761 18.082 19.000 -0.262 0.000 0.818 100 A HN 0.343 nan 8.150 nan 0.000 0.443 101 A N -0.083 122.641 122.820 -0.159 0.000 1.902 101 A HA -0.102 4.216 4.320 -0.002 0.000 0.217 101 A C 2.134 179.677 177.584 -0.070 0.000 1.181 101 A CA 1.567 53.540 52.037 -0.107 0.000 0.623 101 A CB -0.606 18.363 19.000 -0.051 0.000 0.818 101 A HN 0.508 nan 8.150 nan 0.000 0.443 102 I N -0.439 120.089 120.570 -0.070 0.000 2.226 102 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 102 I C 2.310 178.417 176.117 -0.016 0.000 1.100 102 I CA 1.960 63.236 61.300 -0.039 0.000 1.374 102 I CB -0.415 37.538 38.000 -0.079 0.000 1.057 102 I HN 0.448 nan 8.210 nan 0.000 0.413 103 D N 0.879 121.259 120.400 -0.033 0.000 2.117 103 D HA -0.207 4.432 4.640 -0.002 0.000 0.197 103 D C 2.331 178.759 176.300 0.214 0.000 0.987 103 D CA 1.531 55.582 54.000 0.086 0.000 0.829 103 D CB 0.042 40.887 40.800 0.074 0.000 0.961 103 D HN 0.181 nan 8.370 nan 0.000 0.460 104 M N -0.074 119.510 119.600 -0.027 0.000 2.175 104 M HA -0.023 4.456 4.480 -0.002 0.000 0.264 104 M C 2.342 178.758 176.300 0.193 0.000 1.063 104 M CA 1.225 56.484 55.300 -0.067 0.000 1.119 104 M CB -0.157 32.119 32.600 -0.540 0.000 1.377 104 M HN 0.124 nan 8.290 nan 0.000 0.415 105 A N 0.301 123.177 122.820 0.093 0.000 1.930 105 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 105 A C 2.136 179.788 177.584 0.114 0.000 1.175 105 A CA 1.389 53.480 52.037 0.090 0.000 0.627 105 A CB -0.544 18.479 19.000 0.039 0.000 0.815 105 A HN 0.436 nan 8.150 nan 0.000 0.443 106 M N -2.450 117.221 119.600 0.118 0.000 2.132 106 M HA -0.172 4.306 4.480 -0.002 0.000 0.263 106 M C 2.083 178.432 176.300 0.083 0.000 1.065 106 M CA 1.438 56.773 55.300 0.058 0.000 1.122 106 M CB -0.325 32.275 32.600 -0.001 0.000 1.365 106 M HN 0.650 nan 8.290 nan 0.000 0.411 107 W N 0.830 122.207 121.300 0.128 0.000 2.388 107 W HA -0.196 4.462 4.660 -0.003 0.000 0.294 107 W C 2.126 178.714 176.519 0.113 0.000 1.212 107 W CA 1.469 58.911 57.345 0.162 0.000 1.271 107 W CB -0.446 29.231 29.460 0.361 0.000 1.126 107 W HN 0.300 nan 8.180 nan 0.000 0.535 108 D N -0.242 120.369 120.400 0.353 0.000 2.097 108 D HA -0.175 4.463 4.640 -0.002 0.000 0.195 108 D C 2.199 178.568 176.300 0.115 0.000 0.989 108 D CA 2.060 56.186 54.000 0.210 0.000 0.827 108 D CB -0.487 40.412 40.800 0.165 0.000 0.966 108 D HN -0.012 nan 8.370 nan 0.000 0.456 109 A N 0.057 122.925 122.820 0.080 0.000 1.902 109 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 109 A C 2.198 179.792 177.584 0.017 0.000 1.181 109 A CA 1.417 53.470 52.037 0.028 0.000 0.623 109 A CB -0.928 18.074 19.000 0.004 0.000 0.818 109 A HN 0.383 nan 8.150 nan 0.000 0.443 110 L N 0.160 121.388 121.223 0.008 0.000 2.017 110 L HA -0.044 4.294 4.340 -0.002 0.000 0.208 110 L C 2.423 179.300 176.870 0.011 0.000 1.073 110 L CA 2.441 57.262 54.840 -0.031 0.000 0.745 110 L CB -1.107 40.874 42.059 -0.129 0.000 0.894 110 L HN 0.302 nan 8.230 nan 0.000 0.432 111 G N -1.572 107.268 108.800 0.067 0.000 2.440 111 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.218 111 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.218 111 G C 1.468 176.388 174.900 0.034 0.000 1.154 111 G CA 0.799 45.939 45.100 0.066 0.000 0.767 111 G HN 0.554 nan 8.290 nan 0.000 0.552 112 Q N 0.298 120.118 119.800 0.032 0.000 2.084 112 Q HA -0.063 4.275 4.340 -0.002 0.000 0.202 112 Q C 3.000 179.005 176.000 0.008 0.000 0.978 112 Q CA 1.473 57.287 55.803 0.018 0.000 0.844 112 Q CB -0.136 28.611 28.738 0.016 0.000 0.898 112 Q HN 0.445 nan 8.270 nan 0.000 0.426 113 S N 0.784 116.487 115.700 0.004 0.000 2.399 113 S HA -0.056 4.413 4.470 -0.002 0.000 0.231 113 S C 1.719 176.316 174.600 -0.005 0.000 1.022 113 S CA 0.908 59.106 58.200 -0.003 0.000 0.983 113 S CB 0.003 63.196 63.200 -0.012 0.000 0.803 113 S HN 0.295 nan 8.310 nan 0.000 0.480 114 L N 0.002 121.224 121.223 -0.003 0.000 2.607 114 L HA 0.338 4.677 4.340 -0.002 0.000 0.228 114 L C 0.332 177.201 176.870 -0.001 0.000 1.123 114 L CA -0.086 54.752 54.840 -0.004 0.000 0.890 114 L CB -0.116 41.940 42.059 -0.005 0.000 1.103 114 L HN 0.120 nan 8.230 nan 0.000 0.468 115 R N 0.610 121.112 120.500 0.003 0.000 3.423 115 R HA -0.127 4.212 4.340 -0.002 0.000 0.271 115 R C -0.923 175.377 176.300 0.000 0.000 1.093 115 R CA 0.407 56.508 56.100 0.001 0.000 0.730 115 R CB -1.969 28.329 30.300 -0.003 0.000 1.190 115 R HN 0.281 nan 8.270 nan 0.000 0.437 116 L N -0.049 121.177 121.223 0.006 0.000 2.401 116 L HA 0.434 4.773 4.340 -0.002 0.000 0.266 116 L C 0.747 177.622 176.870 0.008 0.000 0.991 116 L CA -0.940 53.902 54.840 0.003 0.000 0.818 116 L CB 2.216 44.280 42.059 0.008 0.000 1.321 116 L HN 0.178 nan 8.230 nan 0.000 0.413 117 S N 0.643 116.335 115.700 -0.012 0.000 2.585 117 S HA 0.227 4.696 4.470 -0.002 0.000 0.273 117 S C 1.034 175.609 174.600 -0.041 0.000 1.339 117 S CA -0.822 57.362 58.200 -0.026 0.000 1.028 117 S CB 1.648 64.820 63.200 -0.048 0.000 0.906 117 S HN 0.344 nan 8.310 nan 0.000 0.528 118 V N 2.103 121.975 119.914 -0.071 0.000 2.343 118 V HA -0.155 3.963 4.120 -0.002 0.000 0.247 118 V C 2.909 178.820 176.094 -0.306 0.000 1.051 118 V CA 2.285 64.482 62.300 -0.172 0.000 1.036 118 V CB -1.279 30.326 31.823 -0.363 0.000 0.654 118 V HN 1.060 nan 8.190 nan 0.000 0.451 119 S N 0.405 115.941 115.700 -0.275 0.000 2.359 119 S HA -0.295 4.173 4.470 -0.002 0.000 0.223 119 S C 2.080 176.517 174.600 -0.271 0.000 1.039 119 S CA 2.288 60.310 58.200 -0.296 0.000 1.042 119 S CB -0.347 62.731 63.200 -0.203 0.000 0.915 119 S HN 0.886 nan 8.310 nan 0.000 0.439 120 E N 0.216 120.311 120.200 -0.176 0.000 2.106 120 E HA -0.135 4.213 4.350 -0.002 0.000 0.192 120 E C 2.202 178.727 176.600 -0.126 0.000 0.984 120 E CA 1.155 57.467 56.400 -0.145 0.000 0.806 120 E CB -0.465 29.180 29.700 -0.092 0.000 0.750 120 E HN 0.552 nan 8.360 nan 0.000 0.458 121 M N 0.657 120.212 119.600 -0.075 0.000 2.213 121 M HA -0.074 4.404 4.480 -0.002 0.000 0.263 121 M C 2.260 178.547 176.300 -0.022 0.000 1.062 121 M CA 1.249 56.563 55.300 0.024 0.000 1.105 121 M CB -0.177 32.543 32.600 0.201 0.000 1.385 121 M HN 0.161 nan 8.290 nan 0.000 0.417 122 L N -1.228 119.861 121.223 -0.224 0.000 2.313 122 L HA 0.003 4.341 4.340 -0.002 0.000 0.214 122 L C 1.789 178.351 176.870 -0.514 0.000 1.119 122 L CA 1.022 55.636 54.840 -0.377 0.000 0.809 122 L CB -0.174 41.511 42.059 -0.624 0.000 0.933 122 L HN 0.568 nan 8.230 nan 0.000 0.449 123 G N -2.642 105.882 108.800 -0.460 0.000 3.751 123 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.216 123 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.216 123 G C 0.882 175.597 174.900 -0.308 0.000 0.911 123 G CA -0.107 44.722 45.100 -0.452 0.000 0.869 123 G HN 0.248 nan 8.290 nan 0.000 0.462 124 G N 0.147 108.756 108.800 -0.319 0.000 2.356 124 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.296 124 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.296 124 G C 0.771 175.574 174.900 -0.162 0.000 1.022 124 G CA 1.228 46.201 45.100 -0.212 0.000 0.961 124 G HN 1.232 nan 8.290 nan 0.000 0.510 125 Y N 0.032 120.169 120.300 -0.272 0.000 2.128 125 Y HA 0.169 4.719 4.550 -0.001 0.000 0.284 125 Y C 1.842 177.662 175.900 -0.133 0.000 1.154 125 Y CA 2.531 60.522 58.100 -0.183 0.000 1.149 125 Y CB 0.239 38.596 38.460 -0.171 0.000 0.976 125 Y HN 0.481 nan 8.280 nan 0.000 0.505 126 T N -1.867 112.609 114.554 -0.131 0.000 2.696 126 T HA 0.250 4.599 4.350 -0.002 0.000 0.291 126 T C -0.606 174.022 174.700 -0.120 0.000 1.095 126 T CA -0.173 61.824 62.100 -0.171 0.000 1.026 126 T CB 1.251 70.072 68.868 -0.079 0.000 1.390 126 T HN 0.291 nan 8.240 nan 0.000 0.513 127 D N 0.087 120.417 120.400 -0.116 0.000 2.469 127 D HA 0.192 4.831 4.640 -0.002 0.000 0.215 127 D C 0.496 176.710 176.300 -0.143 0.000 1.154 127 D CA -0.275 53.669 54.000 -0.093 0.000 0.832 127 D CB 0.272 41.045 40.800 -0.045 0.000 1.008 127 D HN 0.730 nan 8.370 nan 0.000 0.506 128 R N -1.444 118.947 120.500 -0.183 0.000 2.712 128 R HA 0.650 4.989 4.340 -0.002 0.000 0.272 128 R C -1.586 174.638 176.300 -0.127 0.000 1.032 128 R CA -0.900 55.049 56.100 -0.253 0.000 0.874 128 R CB 0.958 30.892 30.300 -0.610 0.000 1.256 128 R HN -0.068 nan 8.270 nan 0.000 0.468 129 M N 1.068 120.617 119.600 -0.085 0.000 2.572 129 M HA 0.511 4.990 4.480 -0.002 0.000 0.299 129 M C -0.490 175.801 176.300 -0.014 0.000 1.205 129 M CA -1.033 54.254 55.300 -0.021 0.000 0.876 129 M CB 2.988 35.601 32.600 0.022 0.000 1.728 129 M HN 0.498 nan 8.290 nan 0.000 0.458 130 R N 0.578 121.081 120.500 0.005 0.000 2.582 130 R HA 0.535 4.874 4.340 -0.002 0.000 0.271 130 R C -0.986 175.325 176.300 0.017 0.000 1.078 130 R CA -0.415 55.690 56.100 0.008 0.000 1.127 130 R CB 0.912 31.221 30.300 0.016 0.000 1.038 130 R HN 0.397 nan 8.270 nan 0.000 0.500 131 V N 1.255 121.168 119.914 -0.002 0.000 2.483 131 V HA 0.244 4.362 4.120 -0.002 0.000 0.295 131 V C 0.007 176.063 176.094 -0.063 0.000 1.035 131 V CA -0.392 61.899 62.300 -0.014 0.000 0.896 131 V CB 1.718 33.527 31.823 -0.023 0.000 0.986 131 V HN 0.750 nan 8.190 nan 0.000 0.447 132 S N 2.631 118.309 115.700 -0.038 0.000 2.473 132 S HA 0.580 5.049 4.470 -0.002 0.000 0.307 132 S C -1.074 173.475 174.600 -0.085 0.000 1.094 132 S CA -0.532 57.627 58.200 -0.069 0.000 1.070 132 S CB 0.759 64.009 63.200 0.083 0.000 1.019 132 S HN 0.874 nan 8.310 nan 0.000 0.480 133 H N 4.064 122.955 119.070 -0.298 0.000 2.466 133 H HA 0.525 5.080 4.556 -0.002 0.000 0.338 133 H C -0.385 174.917 175.328 -0.044 0.000 1.091 133 H CA -0.526 55.422 56.048 -0.167 0.000 1.207 133 H CB 0.919 30.598 29.762 -0.139 0.000 1.466 133 H HN 0.623 nan 8.280 nan 0.000 0.493 134 M N 6.089 125.323 119.600 -0.611 0.000 2.120 134 M HA 0.199 4.677 4.480 -0.002 0.000 0.354 134 M C -0.709 175.331 176.300 -0.434 0.000 1.287 134 M CA -0.208 54.831 55.300 -0.437 0.000 1.103 134 M CB 0.771 33.146 32.600 -0.374 0.000 1.623 134 M HN 0.378 nan 8.290 nan 0.000 0.471 135 L N 3.425 124.549 121.223 -0.164 0.000 2.255 135 L HA 0.468 4.807 4.340 -0.002 0.000 0.289 135 L C 0.863 177.697 176.870 -0.059 0.000 1.046 135 L CA -0.534 54.281 54.840 -0.042 0.000 0.816 135 L CB 0.886 42.969 42.059 0.041 0.000 1.197 135 L HN 0.788 nan 8.230 nan 0.000 0.427 136 G N 2.167 110.934 108.800 -0.054 0.000 2.599 136 G HA2 0.345 4.303 3.960 -0.002 0.000 0.264 136 G HA3 0.345 4.303 3.960 -0.002 0.000 0.264 136 G C -0.228 174.706 174.900 0.057 0.000 1.200 136 G CA -0.568 44.478 45.100 -0.090 0.000 0.896 136 G HN 0.212 nan 8.290 nan 0.000 0.536 137 F N 0.236 120.168 119.950 -0.030 0.000 2.589 137 F HA 0.348 4.874 4.527 -0.003 0.000 0.352 137 F C 0.908 176.693 175.800 -0.025 0.000 1.168 137 F CA -0.166 57.812 58.000 -0.037 0.000 1.353 137 F CB 0.333 39.297 39.000 -0.061 0.000 1.116 137 F HN 0.391 nan 8.300 nan 0.000 0.608 138 D N -0.546 119.968 120.400 0.189 0.000 3.036 138 D HA 0.019 4.657 4.640 -0.002 0.000 0.295 138 D C -1.800 174.533 176.300 0.055 0.000 1.180 138 D CA -0.650 53.408 54.000 0.097 0.000 0.726 138 D CB 1.004 41.854 40.800 0.084 0.000 1.270 138 D HN 0.265 nan 8.370 nan 0.000 0.445 139 D N 1.437 121.858 120.400 0.036 0.000 2.472 139 D HA 0.124 4.762 4.640 -0.002 0.000 0.237 139 D C -1.397 174.916 176.300 0.023 0.000 1.141 139 D CA -0.697 53.315 54.000 0.020 0.000 0.875 139 D CB 0.411 41.222 40.800 0.017 0.000 1.192 139 D HN 0.093 nan 8.370 nan 0.000 0.450 140 P HA -0.225 nan 4.420 nan 0.000 0.214 140 P C 1.628 178.937 177.300 0.015 0.000 1.169 140 P CA 1.631 64.740 63.100 0.015 0.000 0.908 140 P CB 0.022 31.727 31.700 0.008 0.000 0.791 141 V N -1.830 118.089 119.914 0.009 0.000 2.392 141 V HA -0.280 3.839 4.120 -0.002 0.000 0.249 141 V C 1.958 178.060 176.094 0.013 0.000 1.059 141 V CA 1.873 64.177 62.300 0.006 0.000 1.051 141 V CB -1.534 30.291 31.823 0.002 0.000 0.658 141 V HN 0.088 nan 8.190 nan 0.000 0.455 142 K N -0.210 120.203 120.400 0.021 0.000 2.097 142 K HA 0.046 4.364 4.320 -0.002 0.000 0.205 142 K C 2.223 178.845 176.600 0.037 0.000 1.050 142 K CA 1.813 58.119 56.287 0.030 0.000 0.938 142 K CB -0.292 32.230 32.500 0.036 0.000 0.718 142 K HN 0.476 nan 8.250 nan 0.000 0.442 143 M N 0.419 120.042 119.600 0.037 0.000 2.132 143 M HA -0.140 4.338 4.480 -0.002 0.000 0.263 143 M C 2.191 178.502 176.300 0.017 0.000 1.065 143 M CA 1.205 56.528 55.300 0.038 0.000 1.122 143 M CB -0.165 32.462 32.600 0.045 0.000 1.365 143 M HN -0.085 nan 8.290 nan 0.000 0.411 144 V N 0.449 120.375 119.914 0.018 0.000 2.343 144 V HA -0.245 3.874 4.120 -0.002 0.000 0.247 144 V C 2.640 178.758 176.094 0.040 0.000 1.051 144 V CA 2.005 64.320 62.300 0.026 0.000 1.036 144 V CB -1.257 30.569 31.823 0.005 0.000 0.654 144 V HN 0.514 nan 8.190 nan 0.000 0.451 145 A N -0.011 122.827 122.820 0.029 0.000 1.933 145 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 145 A C 2.194 179.809 177.584 0.050 0.000 1.175 145 A CA 2.069 54.128 52.037 0.037 0.000 0.628 145 A CB -0.491 18.525 19.000 0.027 0.000 0.814 145 A HN 0.563 nan 8.150 nan 0.000 0.444 146 E N 0.347 120.574 120.200 0.045 0.000 2.077 146 E HA -0.067 4.281 4.350 -0.002 0.000 0.193 146 E C 2.006 178.628 176.600 0.038 0.000 0.989 146 E CA 1.636 58.071 56.400 0.058 0.000 0.800 146 E CB -0.484 29.265 29.700 0.082 0.000 0.746 146 E HN 0.462 nan 8.360 nan 0.000 0.452 147 A N 0.553 123.336 122.820 -0.062 0.000 1.902 147 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 147 A C 2.229 179.764 177.584 -0.083 0.000 1.181 147 A CA 1.773 53.593 52.037 -0.363 0.000 0.623 147 A CB -0.680 17.883 19.000 -0.729 0.000 0.818 147 A HN 0.428 nan 8.150 nan 0.000 0.443 148 E N -0.480 119.836 120.200 0.193 0.000 2.072 148 E HA -0.219 4.130 4.350 -0.002 0.000 0.191 148 E C 2.304 179.008 176.600 0.174 0.000 0.985 148 E CA 1.126 57.731 56.400 0.341 0.000 0.801 148 E CB -0.139 29.708 29.700 0.244 0.000 0.750 148 E HN 0.587 nan 8.360 nan 0.000 0.452 149 R N 0.466 121.031 120.500 0.108 0.000 2.073 149 R HA -0.148 4.190 4.340 -0.002 0.000 0.234 149 R C 2.365 178.707 176.300 0.071 0.000 1.134 149 R CA 1.674 57.814 56.100 0.067 0.000 0.952 149 R CB -0.309 30.023 30.300 0.054 0.000 0.850 149 R HN 0.236 nan 8.270 nan 0.000 0.433 150 I N 0.243 120.887 120.570 0.124 0.000 2.226 150 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 150 I C 2.818 179.070 176.117 0.225 0.000 1.100 150 I CA 1.308 62.726 61.300 0.197 0.000 1.374 150 I CB -0.273 37.810 38.000 0.138 0.000 1.057 150 I HN 0.262 nan 8.210 nan 0.000 0.413 151 R N 0.784 121.430 120.500 0.243 0.000 2.075 151 R HA -0.153 4.185 4.340 -0.002 0.000 0.232 151 R C 2.217 178.579 176.300 0.103 0.000 1.126 151 R CA 1.268 57.478 56.100 0.184 0.000 0.963 151 R CB 0.018 30.408 30.300 0.149 0.000 0.858 151 R HN 0.210 nan 8.270 nan 0.000 0.435 152 E N -0.193 120.059 120.200 0.087 0.000 2.072 152 E HA -0.112 4.237 4.350 -0.002 0.000 0.191 152 E C 1.943 178.511 176.600 -0.053 0.000 0.985 152 E CA 1.725 58.146 56.400 0.035 0.000 0.801 152 E CB -0.249 29.474 29.700 0.040 0.000 0.750 152 E HN 0.380 nan 8.360 nan 0.000 0.452 153 T N 0.119 114.585 114.554 -0.146 0.000 2.770 153 T HA -0.102 4.246 4.350 -0.002 0.000 0.263 153 T C 1.296 175.682 174.700 -0.523 0.000 1.039 153 T CA 1.184 63.032 62.100 -0.419 0.000 1.142 153 T CB -0.223 68.207 68.868 -0.730 0.000 0.868 153 T HN 0.195 nan 8.240 nan 0.000 0.435 154 Y N -0.078 120.216 120.300 -0.011 0.000 2.444 154 Y HA 0.461 5.010 4.550 -0.002 0.000 0.249 154 Y C 1.861 177.754 175.900 -0.011 0.000 1.134 154 Y CA -0.345 57.744 58.100 -0.017 0.000 1.261 154 Y CB 0.151 38.579 38.460 -0.053 0.000 1.143 154 Y HN 0.302 nan 8.280 nan 0.000 0.523 155 G N 1.132 109.990 108.800 0.098 0.000 2.148 155 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.254 155 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.254 155 G C 0.134 175.054 174.900 0.034 0.000 0.981 155 G CA 0.029 45.168 45.100 0.064 0.000 0.670 155 G HN 0.324 nan 8.290 nan 0.000 0.528 156 I N 0.680 121.259 120.570 0.015 0.000 2.587 156 I HA 0.094 4.263 4.170 -0.002 0.000 0.284 156 I C 1.177 177.165 176.117 -0.215 0.000 1.134 156 I CA 0.516 61.734 61.300 -0.136 0.000 1.410 156 I CB 0.479 38.331 38.000 -0.247 0.000 1.392 156 I HN 0.207 nan 8.210 nan 0.000 0.545 157 N N 3.107 121.690 118.700 -0.194 0.000 2.187 157 N HA 0.115 4.854 4.740 -0.002 0.000 0.212 157 N C -0.688 174.736 175.510 -0.143 0.000 1.152 157 N CA -0.018 52.962 53.050 -0.118 0.000 0.872 157 N CB 0.744 39.219 38.487 -0.020 0.000 1.025 157 N HN 0.522 nan 8.380 nan 0.000 0.514 158 T N 0.395 114.744 114.554 -0.341 0.000 2.848 158 T HA 0.457 4.806 4.350 -0.002 0.000 0.285 158 T C -1.222 173.207 174.700 -0.452 0.000 0.995 158 T CA -0.323 61.673 62.100 -0.172 0.000 0.970 158 T CB 1.172 70.045 68.868 0.009 0.000 0.976 158 T HN -0.100 nan 8.240 nan 0.000 0.441 159 F N 1.916 121.890 119.950 0.040 0.000 2.547 159 F HA 0.522 5.048 4.527 -0.002 0.000 0.316 159 F C 0.220 175.883 175.800 -0.229 0.000 1.121 159 F CA -1.055 56.912 58.000 -0.055 0.000 0.911 159 F CB 2.061 41.031 39.000 -0.050 0.000 1.179 159 F HN 0.267 nan 8.300 nan 0.000 0.443 160 K N 3.502 123.743 120.400 -0.265 0.000 2.316 160 K HA 0.609 4.928 4.320 -0.002 0.000 0.267 160 K C -1.383 175.044 176.600 -0.288 0.000 1.025 160 K CA -0.430 55.456 56.287 -0.667 0.000 0.896 160 K CB 1.009 32.932 32.500 -0.962 0.000 1.124 160 K HN 0.517 nan 8.250 nan 0.000 0.451 161 V N 5.329 125.137 119.914 -0.176 0.000 2.488 161 V HA 0.139 4.258 4.120 -0.002 0.000 0.277 161 V C 0.241 176.286 176.094 -0.081 0.000 1.046 161 V CA -0.611 61.648 62.300 -0.069 0.000 0.986 161 V CB 0.961 32.788 31.823 0.007 0.000 0.989 161 V HN 0.656 nan 8.190 nan 0.000 0.475 162 K N 4.500 124.867 120.400 -0.055 0.000 2.339 162 K HA 0.408 4.727 4.320 -0.002 0.000 0.286 162 K C -0.059 176.658 176.600 0.195 0.000 1.050 162 K CA 0.108 56.365 56.287 -0.050 0.000 0.956 162 K CB 1.407 33.777 32.500 -0.216 0.000 0.990 162 K HN 0.669 nan 8.250 nan 0.000 0.475 163 V N -1.521 118.430 119.914 0.062 0.000 3.165 163 V HA 0.900 5.018 4.120 -0.002 0.000 0.307 163 V C 0.662 176.551 176.094 -0.342 0.000 1.281 163 V CA -0.112 62.132 62.300 -0.094 0.000 1.056 163 V CB 1.333 32.953 31.823 -0.339 0.000 1.178 163 V HN 0.807 nan 8.190 nan 0.000 0.475 164 G N 0.041 108.217 108.800 -1.041 0.000 2.148 164 G HA2 -0.115 3.843 3.960 -0.002 0.000 0.157 164 G HA3 -0.115 3.843 3.960 -0.002 0.000 0.157 164 G C 0.100 174.766 174.900 -0.390 0.000 1.012 164 G CA 0.093 44.477 45.100 -1.195 0.000 0.677 164 G HN 0.858 nan 8.290 nan 0.000 0.506 165 R N -0.443 119.968 120.500 -0.149 0.000 2.607 165 R HA 0.820 5.158 4.340 -0.002 0.000 0.261 165 R C 0.202 176.640 176.300 0.229 0.000 1.051 165 R CA -0.635 55.412 56.100 -0.088 0.000 1.110 165 R CB 0.919 30.976 30.300 -0.405 0.000 1.158 165 R HN 0.187 nan 8.270 nan 0.000 0.543 166 R N 0.837 121.384 120.500 0.079 0.000 2.621 166 R HA 0.373 4.712 4.340 -0.002 0.000 0.292 166 R C -2.298 174.008 176.300 0.009 0.000 0.969 166 R CA -1.785 54.358 56.100 0.072 0.000 0.887 166 R CB 1.504 31.843 30.300 0.064 0.000 1.180 166 R HN 0.445 nan 8.270 nan 0.000 0.450 167 P HA 0.052 nan 4.420 nan 0.000 0.272 167 P C 0.745 178.049 177.300 0.007 0.000 1.240 167 P CA -0.547 62.547 63.100 -0.011 0.000 0.791 167 P CB 0.693 32.377 31.700 -0.027 0.000 0.978 168 V N 0.281 120.153 119.914 -0.070 0.000 2.407 168 V HA -0.257 3.861 4.120 -0.002 0.000 0.248 168 V C 2.102 178.179 176.094 -0.028 0.000 1.055 168 V CA 1.743 63.967 62.300 -0.127 0.000 1.049 168 V CB -0.964 30.564 31.823 -0.491 0.000 0.662 168 V HN 0.534 nan 8.190 nan 0.000 0.455 169 Q N -0.510 119.262 119.800 -0.046 0.000 2.248 169 Q HA -0.214 4.125 4.340 -0.002 0.000 0.208 169 Q C 1.974 177.982 176.000 0.013 0.000 0.984 169 Q CA 1.396 57.187 55.803 -0.019 0.000 0.875 169 Q CB -0.684 28.038 28.738 -0.027 0.000 0.910 169 Q HN 0.602 nan 8.270 nan 0.000 0.433 170 L N 0.420 121.655 121.223 0.020 0.000 2.046 170 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 170 L C 1.191 178.084 176.870 0.040 0.000 1.077 170 L CA 2.018 56.866 54.840 0.014 0.000 0.747 170 L CB -0.510 41.540 42.059 -0.015 0.000 0.896 170 L HN 0.121 nan 8.230 nan 0.000 0.432 171 D N -1.130 119.333 120.400 0.104 0.000 2.137 171 D HA -0.115 4.524 4.640 -0.002 0.000 0.202 171 D C 2.177 178.566 176.300 0.149 0.000 0.970 171 D CA 1.791 55.882 54.000 0.151 0.000 0.837 171 D CB -0.320 40.665 40.800 0.309 0.000 0.981 171 D HN 0.554 nan 8.370 nan 0.000 0.475 172 T N -0.700 113.937 114.554 0.137 0.000 2.881 172 T HA -0.012 4.336 4.350 -0.002 0.000 0.270 172 T C 2.062 176.799 174.700 0.063 0.000 1.068 172 T CA 1.270 63.428 62.100 0.096 0.000 1.131 172 T CB -0.189 68.706 68.868 0.045 0.000 0.871 172 T HN 0.065 nan 8.240 nan 0.000 0.479 173 A N 0.960 123.808 122.820 0.046 0.000 1.929 173 A HA 0.180 4.499 4.320 -0.002 0.000 0.216 173 A C 2.583 180.188 177.584 0.036 0.000 1.176 173 A CA 1.171 53.226 52.037 0.031 0.000 0.628 173 A CB -0.894 18.116 19.000 0.017 0.000 0.816 173 A HN 0.407 nan 8.150 nan 0.000 0.444 174 V N -0.280 119.662 119.914 0.046 0.000 2.261 174 V HA -0.228 3.890 4.120 -0.002 0.000 0.246 174 V C 2.591 178.718 176.094 0.055 0.000 1.047 174 V CA 2.071 64.399 62.300 0.046 0.000 1.015 174 V CB -0.784 31.071 31.823 0.053 0.000 0.642 174 V HN 0.370 nan 8.190 nan 0.000 0.446 175 V N 0.092 120.049 119.914 0.072 0.000 2.343 175 V HA -0.291 3.828 4.120 -0.002 0.000 0.247 175 V C 2.533 178.671 176.094 0.074 0.000 1.051 175 V CA 2.479 64.827 62.300 0.081 0.000 1.036 175 V CB -0.850 31.033 31.823 0.100 0.000 0.654 175 V HN 0.504 nan 8.190 nan 0.000 0.451 176 R N 0.229 120.765 120.500 0.060 0.000 2.092 176 R HA -0.128 4.211 4.340 -0.002 0.000 0.231 176 R C 2.288 178.611 176.300 0.038 0.000 1.119 176 R CA 1.523 57.652 56.100 0.047 0.000 0.970 176 R CB -0.424 29.897 30.300 0.034 0.000 0.864 176 R HN 0.484 nan 8.270 nan 0.000 0.440 177 A N 0.994 123.833 122.820 0.031 0.000 1.902 177 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 177 A C 2.158 179.754 177.584 0.020 0.000 1.181 177 A CA 1.174 53.218 52.037 0.012 0.000 0.623 177 A CB -0.519 18.485 19.000 0.006 0.000 0.818 177 A HN 0.341 nan 8.150 nan 0.000 0.443 178 L N -1.237 120.024 121.223 0.065 0.000 2.046 178 L HA -0.181 4.157 4.340 -0.002 0.000 0.208 178 L C 2.768 179.756 176.870 0.196 0.000 1.077 178 L CA 1.724 56.654 54.840 0.150 0.000 0.747 178 L CB -0.394 41.744 42.059 0.131 0.000 0.896 178 L HN 0.359 nan 8.230 nan 0.000 0.432 179 R N 0.624 121.203 120.500 0.132 0.000 2.115 179 R HA -0.145 4.193 4.340 -0.002 0.000 0.230 179 R C 1.999 178.348 176.300 0.081 0.000 1.111 179 R CA 1.450 57.626 56.100 0.126 0.000 0.976 179 R CB -0.229 30.127 30.300 0.094 0.000 0.870 179 R HN 0.410 nan 8.270 nan 0.000 0.445 180 E N -0.755 119.466 120.200 0.034 0.000 2.107 180 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 180 E C 1.924 178.488 176.600 -0.060 0.000 0.982 180 E CA 0.926 57.323 56.400 -0.005 0.000 0.809 180 E CB -0.095 29.596 29.700 -0.016 0.000 0.756 180 E HN 0.095 nan 8.360 nan 0.000 0.459 181 R N 0.514 120.936 120.500 -0.130 0.000 2.073 181 R HA -0.079 4.259 4.340 -0.002 0.000 0.229 181 R C 1.345 177.355 176.300 -0.483 0.000 1.120 181 R CA 1.487 57.366 56.100 -0.368 0.000 0.967 181 R CB -0.229 29.721 30.300 -0.583 0.000 0.862 181 R HN 0.109 nan 8.270 nan 0.000 0.436 182 F N -0.544 119.414 119.950 0.014 0.000 2.731 182 F HA 0.427 4.953 4.527 -0.002 0.000 0.298 182 F C 1.544 177.370 175.800 0.043 0.000 1.106 182 F CA 0.428 58.449 58.000 0.035 0.000 1.329 182 F CB 0.103 39.136 39.000 0.054 0.000 1.100 182 F HN 0.323 nan 8.300 nan 0.000 0.592 183 G N 1.599 110.500 108.800 0.169 0.000 2.564 183 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.273 183 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.273 183 G C 0.611 175.593 174.900 0.138 0.000 1.242 183 G CA 0.325 45.498 45.100 0.121 0.000 0.951 183 G HN 0.393 nan 8.290 nan 0.000 0.564 184 D N 0.897 121.360 120.400 0.104 0.000 2.336 184 D HA 0.336 4.974 4.640 -0.002 0.000 0.229 184 D C 1.956 178.317 176.300 0.102 0.000 1.061 184 D CA 1.217 55.273 54.000 0.093 0.000 0.875 184 D CB -0.262 40.577 40.800 0.066 0.000 0.904 184 D HN 0.945 nan 8.370 nan 0.000 0.525 185 A N 0.928 123.827 122.820 0.131 0.000 2.167 185 A HA 0.200 4.519 4.320 -0.002 0.000 0.214 185 A C 1.439 179.093 177.584 0.117 0.000 1.151 185 A CA 0.187 52.299 52.037 0.126 0.000 0.735 185 A CB -0.443 18.652 19.000 0.158 0.000 0.802 185 A HN 0.565 nan 8.150 nan 0.000 0.467 186 I N -4.361 116.289 120.570 0.133 0.000 2.892 186 I HA 0.618 4.786 4.170 -0.002 0.000 0.306 186 I C -0.970 175.227 176.117 0.133 0.000 1.078 186 I CA -1.010 60.362 61.300 0.120 0.000 1.032 186 I CB 1.889 39.961 38.000 0.119 0.000 1.229 186 I HN -0.067 nan 8.210 nan 0.000 0.435 187 E N 4.068 124.351 120.200 0.138 0.000 2.231 187 E HA 0.676 5.025 4.350 -0.002 0.000 0.277 187 E C -1.291 175.451 176.600 0.236 0.000 0.999 187 E CA -0.768 55.727 56.400 0.158 0.000 0.827 187 E CB 2.586 32.375 29.700 0.148 0.000 1.101 187 E HN 0.452 nan 8.360 nan 0.000 0.393 188 L N 3.279 124.648 121.223 0.245 0.000 2.422 188 L HA 0.555 4.893 4.340 -0.002 0.000 0.264 188 L C -1.020 176.066 176.870 0.360 0.000 0.984 188 L CA -0.926 54.078 54.840 0.274 0.000 0.819 188 L CB 1.130 43.303 42.059 0.190 0.000 1.330 188 L HN 0.652 nan 8.230 nan 0.000 0.410 189 Y N 1.100 121.469 120.300 0.114 0.000 2.705 189 Y HA 0.855 5.405 4.550 -0.001 0.000 0.332 189 Y C -1.103 174.843 175.900 0.078 0.000 1.221 189 Y CA -1.395 56.770 58.100 0.109 0.000 1.059 189 Y CB 1.567 40.142 38.460 0.193 0.000 1.298 189 Y HN 0.255 nan 8.280 nan 0.000 0.459 190 V N -1.034 118.966 119.914 0.144 0.000 2.962 190 V HA 0.726 4.845 4.120 -0.002 0.000 0.313 190 V C -1.705 174.353 176.094 -0.060 0.000 1.099 190 V CA -0.564 61.732 62.300 -0.007 0.000 0.971 190 V CB 1.984 33.838 31.823 0.053 0.000 1.028 190 V HN 0.890 nan 8.190 nan 0.000 0.430 191 D N 1.868 122.181 120.400 -0.145 0.000 2.575 191 D HA 0.551 5.190 4.640 -0.002 0.000 0.250 191 D C 0.644 176.813 176.300 -0.220 0.000 1.279 191 D CA 0.246 54.136 54.000 -0.183 0.000 0.925 191 D CB 1.967 42.640 40.800 -0.212 0.000 1.261 191 D HN 0.885 nan 8.370 nan 0.000 0.567 192 G N 2.551 111.202 108.800 -0.248 0.000 2.939 192 G HA2 -0.046 3.912 3.960 -0.002 0.000 0.210 192 G HA3 -0.046 3.912 3.960 -0.002 0.000 0.210 192 G C 0.599 175.370 174.900 -0.215 0.000 1.160 192 G CA -0.385 44.502 45.100 -0.355 0.000 0.770 192 G HN 0.726 nan 8.290 nan 0.000 0.543 193 N N 0.477 119.085 118.700 -0.153 0.000 2.714 193 N HA -0.226 4.512 4.740 -0.002 0.000 0.252 193 N C 0.759 176.243 175.510 -0.044 0.000 1.014 193 N CA 0.681 53.671 53.050 -0.100 0.000 0.735 193 N CB -0.582 37.850 38.487 -0.093 0.000 0.924 193 N HN 0.587 nan 8.380 nan 0.000 0.540 194 R N -4.728 115.762 120.500 -0.016 0.000 4.000 194 R HA -0.243 4.095 4.340 -0.002 0.000 0.362 194 R C 1.415 177.735 176.300 0.033 0.000 1.183 194 R CA 0.856 56.977 56.100 0.036 0.000 1.011 194 R CB -2.260 28.064 30.300 0.040 0.000 1.501 194 R HN 0.523 nan 8.270 nan 0.000 0.553 195 G N 0.074 108.852 108.800 -0.036 0.000 2.421 195 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.217 195 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.217 195 G C 0.310 175.268 174.900 0.097 0.000 1.143 195 G CA 0.489 45.567 45.100 -0.037 0.000 0.784 195 G HN 0.175 nan 8.290 nan 0.000 0.541 196 W N 0.872 122.213 121.300 0.069 0.000 2.415 196 W HA 0.621 5.279 4.660 -0.003 0.000 0.355 196 W C 0.697 177.249 176.519 0.054 0.000 1.161 196 W CA -1.584 55.794 57.345 0.054 0.000 1.315 196 W CB 0.622 30.117 29.460 0.058 0.000 1.261 196 W HN 0.085 nan 8.180 nan 0.000 0.636 197 S N 0.251 116.116 115.700 0.275 0.000 2.645 197 S HA 0.503 4.971 4.470 -0.002 0.000 0.266 197 S C 0.936 175.629 174.600 0.156 0.000 1.258 197 S CA -0.022 58.271 58.200 0.156 0.000 0.990 197 S CB 1.315 64.566 63.200 0.086 0.000 0.967 197 S HN 0.542 nan 8.310 nan 0.000 0.556 198 A N 1.253 124.137 122.820 0.106 0.000 1.933 198 A HA 0.144 4.463 4.320 -0.002 0.000 0.218 198 A C 2.360 179.976 177.584 0.054 0.000 1.175 198 A CA 1.759 53.849 52.037 0.089 0.000 0.628 198 A CB -1.673 17.351 19.000 0.040 0.000 0.814 198 A HN 1.307 nan 8.150 nan 0.000 0.444 199 A N -0.114 122.720 122.820 0.023 0.000 1.902 199 A HA -0.172 4.146 4.320 -0.002 0.000 0.217 199 A C 1.916 179.466 177.584 -0.057 0.000 1.181 199 A CA 1.644 53.673 52.037 -0.013 0.000 0.623 199 A CB -0.520 18.470 19.000 -0.017 0.000 0.818 199 A HN 0.639 nan 8.150 nan 0.000 0.443 200 E N -0.098 120.053 120.200 -0.082 0.000 2.106 200 E HA -0.106 4.242 4.350 -0.002 0.000 0.192 200 E C 2.295 178.680 176.600 -0.358 0.000 0.984 200 E CA 1.205 57.454 56.400 -0.252 0.000 0.806 200 E CB -0.161 29.353 29.700 -0.310 0.000 0.750 200 E HN 0.572 nan 8.360 nan 0.000 0.458 201 S N 1.162 116.806 115.700 -0.094 0.000 2.370 201 S HA -0.165 4.303 4.470 -0.002 0.000 0.226 201 S C 1.933 176.545 174.600 0.021 0.000 1.033 201 S CA 0.839 59.090 58.200 0.087 0.000 1.011 201 S CB -0.224 63.183 63.200 0.346 0.000 0.852 201 S HN 0.143 nan 8.310 nan 0.000 0.457 202 L N 1.954 123.184 121.223 0.012 0.000 2.017 202 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 202 L C 2.225 179.071 176.870 -0.040 0.000 1.073 202 L CA 1.698 56.545 54.840 0.011 0.000 0.745 202 L CB -0.461 41.602 42.059 0.006 0.000 0.894 202 L HN 0.112 nan 8.230 nan 0.000 0.432 203 R N -0.620 119.821 120.500 -0.098 0.000 2.096 203 R HA -0.114 4.224 4.340 -0.002 0.000 0.235 203 R C 2.258 178.470 176.300 -0.148 0.000 1.127 203 R CA 1.270 57.298 56.100 -0.118 0.000 0.968 203 R CB -0.665 29.548 30.300 -0.146 0.000 0.861 203 R HN 0.534 nan 8.270 nan 0.000 0.440 204 A N 0.971 123.638 122.820 -0.255 0.000 1.877 204 A HA -0.147 4.171 4.320 -0.002 0.000 0.216 204 A C 2.101 179.652 177.584 -0.055 0.000 1.186 204 A CA 1.253 53.134 52.037 -0.260 0.000 0.620 204 A CB -0.268 18.346 19.000 -0.643 0.000 0.822 204 A HN 0.092 nan 8.150 nan 0.000 0.443 205 M N -0.610 118.996 119.600 0.009 0.000 2.159 205 M HA -0.055 4.424 4.480 -0.002 0.000 0.263 205 M C 2.098 178.422 176.300 0.040 0.000 1.063 205 M CA 1.160 56.504 55.300 0.072 0.000 1.110 205 M CB -1.242 31.427 32.600 0.115 0.000 1.374 205 M HN 0.315 nan 8.290 nan 0.000 0.411 206 R N 0.272 120.779 120.500 0.011 0.000 2.081 206 R HA -0.144 4.194 4.340 -0.002 0.000 0.235 206 R C 2.013 178.314 176.300 0.002 0.000 1.131 206 R CA 1.370 57.473 56.100 0.006 0.000 0.960 206 R CB -0.701 29.594 30.300 -0.009 0.000 0.856 206 R HN 0.588 nan 8.270 nan 0.000 0.436 207 E N 0.368 120.561 120.200 -0.012 0.000 2.204 207 E HA -0.110 4.239 4.350 -0.002 0.000 0.195 207 E C 1.144 177.752 176.600 0.012 0.000 0.990 207 E CA 0.966 57.360 56.400 -0.009 0.000 0.821 207 E CB 0.111 29.794 29.700 -0.029 0.000 0.750 207 E HN 0.223 nan 8.360 nan 0.000 0.477 208 M N -0.152 119.465 119.600 0.029 0.000 2.475 208 M HA 0.276 4.755 4.480 -0.002 0.000 0.261 208 M C 1.550 177.878 176.300 0.047 0.000 1.177 208 M CA 0.057 55.386 55.300 0.048 0.000 0.979 208 M CB 0.959 33.605 32.600 0.076 0.000 1.482 208 M HN 0.136 nan 8.290 nan 0.000 0.484 209 A N 1.445 124.285 122.820 0.035 0.000 2.076 209 A HA -0.176 4.142 4.320 -0.002 0.000 0.220 209 A C 1.663 179.264 177.584 0.029 0.000 1.160 209 A CA 1.892 53.949 52.037 0.032 0.000 0.653 209 A CB -0.452 18.562 19.000 0.023 0.000 0.801 209 A HN 0.646 nan 8.150 nan 0.000 0.455 210 D N -0.565 119.852 120.400 0.028 0.000 2.349 210 D HA 0.063 4.702 4.640 -0.002 0.000 0.214 210 D C 1.089 177.410 176.300 0.034 0.000 1.063 210 D CA 0.057 54.073 54.000 0.027 0.000 0.847 210 D CB -0.328 40.485 40.800 0.022 0.000 0.933 210 D HN 0.485 nan 8.370 nan 0.000 0.513 211 L N 0.148 121.397 121.223 0.043 0.000 2.611 211 L HA 0.109 4.447 4.340 -0.002 0.000 0.229 211 L C 0.085 176.989 176.870 0.058 0.000 1.137 211 L CA -0.195 54.678 54.840 0.055 0.000 0.901 211 L CB -0.572 41.527 42.059 0.067 0.000 1.098 211 L HN -0.137 nan 8.230 nan 0.000 0.456 212 D N 1.572 121.998 120.400 0.043 0.000 2.735 212 D HA -0.209 4.430 4.640 -0.002 0.000 0.235 212 D C -0.161 176.159 176.300 0.034 0.000 1.175 212 D CA 0.498 54.517 54.000 0.030 0.000 0.683 212 D CB -0.766 40.051 40.800 0.029 0.000 1.008 212 D HN 0.181 nan 8.370 nan 0.000 0.416 213 L N 1.248 122.497 121.223 0.044 0.000 2.367 213 L HA 0.142 4.480 4.340 -0.002 0.000 0.275 213 L C 2.005 178.863 176.870 -0.020 0.000 1.129 213 L CA -0.698 54.181 54.840 0.065 0.000 0.839 213 L CB 0.713 42.833 42.059 0.102 0.000 1.133 213 L HN 0.229 nan 8.230 nan 0.000 0.453 214 L N 3.165 124.346 121.223 -0.069 0.000 2.179 214 L HA 0.056 4.394 4.340 -0.002 0.000 0.208 214 L C -0.140 176.278 176.870 -0.753 0.000 1.096 214 L CA 1.142 55.727 54.840 -0.424 0.000 0.779 214 L CB -0.033 41.724 42.059 -0.502 0.000 0.922 214 L HN 0.403 nan 8.230 nan 0.000 0.443 215 F N -1.537 118.399 119.950 -0.023 0.000 2.686 215 F HA 0.631 5.156 4.527 -0.004 0.000 0.311 215 F C -0.326 175.484 175.800 0.016 0.000 1.128 215 F CA -1.069 56.897 58.000 -0.056 0.000 0.946 215 F CB 1.402 40.283 39.000 -0.199 0.000 1.336 215 F HN -0.397 nan 8.300 nan 0.000 0.457 216 A N 1.200 124.099 122.820 0.131 0.000 2.343 216 A HA 0.675 4.993 4.320 -0.002 0.000 0.308 216 A C -1.251 176.068 177.584 -0.442 0.000 1.092 216 A CA -0.517 51.471 52.037 -0.082 0.000 0.751 216 A CB 1.313 20.285 19.000 -0.047 0.000 1.203 216 A HN 0.749 nan 8.150 nan 0.000 0.452 217 E N 2.337 122.323 120.200 -0.357 0.000 2.165 217 E HA 0.354 4.702 4.350 -0.002 0.000 0.266 217 E C -0.591 175.773 176.600 -0.394 0.000 0.889 217 E CA -0.491 55.654 56.400 -0.424 0.000 0.756 217 E CB 0.581 30.175 29.700 -0.177 0.000 1.131 217 E HN 0.610 nan 8.360 nan 0.000 0.411 218 E N 3.858 123.829 120.200 -0.383 0.000 2.165 218 E HA -0.249 4.100 4.350 -0.002 0.000 0.203 218 E C 0.815 177.441 176.600 0.043 0.000 1.335 218 E CA 0.459 56.852 56.400 -0.011 0.000 0.708 218 E CB -1.107 28.581 29.700 -0.019 0.000 1.105 218 E HN 0.727 nan 8.360 nan 0.000 0.346 219 L N -1.618 119.686 121.223 0.136 0.000 2.083 219 L HA -0.153 4.185 4.340 -0.002 0.000 0.209 219 L C 1.705 178.734 176.870 0.266 0.000 1.083 219 L CA 1.800 56.766 54.840 0.210 0.000 0.752 219 L CB -0.308 42.009 42.059 0.430 0.000 0.899 219 L HN 0.537 nan 8.230 nan 0.000 0.433 220 C N -3.999 115.496 119.300 0.325 0.000 2.913 220 C HA 0.657 5.115 4.460 -0.002 0.000 0.322 220 C C -2.674 172.418 174.990 0.171 0.000 1.292 220 C CA -2.613 56.544 59.018 0.232 0.000 1.649 220 C CB 1.327 29.195 27.740 0.215 0.000 2.139 220 C HN -0.127 nan 8.230 nan 0.000 0.475 221 P HA 0.249 nan 4.420 nan 0.000 0.267 221 P C 0.498 177.842 177.300 0.073 0.000 1.205 221 P CA 0.569 63.720 63.100 0.084 0.000 0.765 221 P CB 0.608 32.347 31.700 0.065 0.000 0.828 222 A N 3.321 126.183 122.820 0.069 0.000 2.067 222 A HA -0.146 4.173 4.320 -0.002 0.000 0.219 222 A C 1.455 179.055 177.584 0.027 0.000 1.158 222 A CA 1.429 53.495 52.037 0.047 0.000 0.661 222 A CB -0.813 18.220 19.000 0.055 0.000 0.801 222 A HN 0.417 nan 8.150 nan 0.000 0.452 223 D N 0.461 120.880 120.400 0.032 0.000 2.363 223 D HA 0.000 4.639 4.640 -0.002 0.000 0.220 223 D C -0.354 175.958 176.300 0.020 0.000 0.994 223 D CA 0.532 54.546 54.000 0.024 0.000 0.890 223 D CB -0.114 40.702 40.800 0.025 0.000 0.906 223 D HN 0.251 nan 8.370 nan 0.000 0.530 224 D N 0.249 120.663 120.400 0.023 0.000 2.896 224 D HA 0.040 4.678 4.640 -0.002 0.000 0.240 224 D C 1.630 177.933 176.300 0.005 0.000 1.193 224 D CA -0.170 53.842 54.000 0.019 0.000 0.983 224 D CB 0.433 41.252 40.800 0.031 0.000 1.074 224 D HN -0.149 nan 8.370 nan 0.000 0.496 225 V N 0.496 120.411 119.914 0.001 0.000 2.230 225 V HA -0.363 3.756 4.120 -0.002 0.000 0.256 225 V C 2.520 178.602 176.094 -0.020 0.000 1.064 225 V CA 1.666 63.960 62.300 -0.009 0.000 1.050 225 V CB -0.591 31.229 31.823 -0.005 0.000 0.666 225 V HN 0.481 nan 8.190 nan 0.000 0.457 226 L N 0.707 121.921 121.223 -0.015 0.000 2.056 226 L HA -0.144 4.194 4.340 -0.002 0.000 0.207 226 L C 2.722 179.577 176.870 -0.025 0.000 1.078 226 L CA 1.956 56.784 54.840 -0.019 0.000 0.749 226 L CB -0.844 41.208 42.059 -0.012 0.000 0.901 226 L HN 0.629 nan 8.230 nan 0.000 0.433 227 S N -0.017 115.672 115.700 -0.018 0.000 2.402 227 S HA -0.217 4.252 4.470 -0.002 0.000 0.229 227 S C 1.999 176.577 174.600 -0.038 0.000 1.021 227 S CA 0.952 59.141 58.200 -0.018 0.000 0.974 227 S CB -0.313 62.886 63.200 -0.001 0.000 0.800 227 S HN 0.313 nan 8.310 nan 0.000 0.484 228 R N 1.908 122.378 120.500 -0.049 0.000 2.073 228 R HA 0.089 4.428 4.340 -0.002 0.000 0.234 228 R C 2.427 178.627 176.300 -0.166 0.000 1.134 228 R CA 1.576 57.612 56.100 -0.106 0.000 0.952 228 R CB -0.554 29.695 30.300 -0.085 0.000 0.850 228 R HN 0.454 nan 8.270 nan 0.000 0.433 229 R N -0.330 120.103 120.500 -0.112 0.000 2.096 229 R HA -0.074 4.264 4.340 -0.002 0.000 0.235 229 R C 2.538 178.781 176.300 -0.095 0.000 1.127 229 R CA 1.718 57.753 56.100 -0.108 0.000 0.968 229 R CB -0.374 29.887 30.300 -0.064 0.000 0.861 229 R HN 0.231 nan 8.270 nan 0.000 0.440 230 R N 0.825 121.284 120.500 -0.070 0.000 2.075 230 R HA -0.131 4.207 4.340 -0.002 0.000 0.232 230 R C 2.251 178.518 176.300 -0.056 0.000 1.126 230 R CA 1.150 57.220 56.100 -0.049 0.000 0.963 230 R CB -0.270 30.011 30.300 -0.031 0.000 0.858 230 R HN 0.124 nan 8.270 nan 0.000 0.435 231 L N 0.501 121.679 121.223 -0.076 0.000 2.012 231 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 231 L C 2.021 178.830 176.870 -0.102 0.000 1.073 231 L CA 1.644 56.444 54.840 -0.067 0.000 0.748 231 L CB -0.511 41.509 42.059 -0.065 0.000 0.891 231 L HN 0.007 nan 8.230 nan 0.000 0.431 232 V N 0.356 120.127 119.914 -0.238 0.000 2.392 232 V HA -0.240 3.878 4.120 -0.002 0.000 0.249 232 V C 2.558 178.613 176.094 -0.065 0.000 1.059 232 V CA 1.844 64.001 62.300 -0.240 0.000 1.051 232 V CB -1.586 30.030 31.823 -0.344 0.000 0.658 232 V HN 0.674 nan 8.190 nan 0.000 0.455 233 G N -1.473 107.293 108.800 -0.057 0.000 2.534 233 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.217 233 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.217 233 G C 1.419 176.319 174.900 -0.000 0.000 1.128 233 G CA 0.313 45.401 45.100 -0.020 0.000 0.784 233 G HN 0.568 nan 8.290 nan 0.000 0.542 234 Q N -0.694 119.108 119.800 0.003 0.000 2.398 234 Q HA 0.274 4.613 4.340 -0.002 0.000 0.204 234 Q C 0.375 176.399 176.000 0.041 0.000 0.932 234 Q CA -0.064 55.749 55.803 0.018 0.000 0.916 234 Q CB 0.313 29.059 28.738 0.015 0.000 1.024 234 Q HN 0.355 nan 8.270 nan 0.000 0.504 235 L N 1.152 122.414 121.223 0.065 0.000 2.312 235 L HA 0.130 4.468 4.340 -0.002 0.000 0.281 235 L C 0.525 177.444 176.870 0.082 0.000 1.070 235 L CA -0.667 54.231 54.840 0.097 0.000 0.805 235 L CB 0.984 43.149 42.059 0.177 0.000 1.174 235 L HN -0.029 nan 8.230 nan 0.000 0.434 236 D N 1.707 122.146 120.400 0.065 0.000 2.084 236 D HA -0.072 4.567 4.640 -0.002 0.000 0.196 236 D C 1.070 177.398 176.300 0.047 0.000 0.985 236 D CA 1.220 55.247 54.000 0.044 0.000 0.826 236 D CB 0.029 40.845 40.800 0.027 0.000 0.978 236 D HN 0.405 nan 8.370 nan 0.000 0.456 237 M N 0.894 120.523 119.600 0.049 0.000 2.198 237 M HA 0.341 4.820 4.480 -0.002 0.000 0.315 237 M C -2.574 173.790 176.300 0.108 0.000 1.134 237 M CA -1.457 53.858 55.300 0.025 0.000 1.171 237 M CB -0.823 31.762 32.600 -0.025 0.000 1.413 237 M HN -0.345 nan 8.290 nan 0.000 0.467 238 P HA 0.189 nan 4.420 nan 0.000 0.269 238 P C -1.465 176.019 177.300 0.306 0.000 1.209 238 P CA 0.121 63.364 63.100 0.239 0.000 0.776 238 P CB 0.132 32.023 31.700 0.318 0.000 0.876 239 F N 3.740 123.764 119.950 0.123 0.000 2.332 239 F HA 0.410 4.935 4.527 -0.004 0.000 0.368 239 F C -0.030 175.800 175.800 0.050 0.000 1.110 239 F CA -0.741 57.319 58.000 0.100 0.000 1.087 239 F CB 0.207 39.251 39.000 0.073 0.000 1.235 239 F HN 0.139 nan 8.300 nan 0.000 0.470 240 I N 6.120 126.606 120.570 -0.141 0.000 2.452 240 I HA 0.235 4.403 4.170 -0.002 0.000 0.287 240 I C 0.397 176.483 176.117 -0.053 0.000 1.079 240 I CA -0.231 60.988 61.300 -0.135 0.000 1.387 240 I CB 0.670 38.504 38.000 -0.276 0.000 1.404 240 I HN 0.651 nan 8.210 nan 0.000 0.522 241 A N 5.060 127.910 122.820 0.050 0.000 2.309 241 A HA 0.364 4.683 4.320 -0.002 0.000 0.298 241 A C -0.044 177.541 177.584 0.002 0.000 1.165 241 A CA -0.339 51.748 52.037 0.084 0.000 0.821 241 A CB 1.158 20.218 19.000 0.100 0.000 1.102 241 A HN 0.780 nan 8.150 nan 0.000 0.500 242 D N 0.055 120.454 120.400 -0.002 0.000 3.028 242 D HA -0.046 4.593 4.640 -0.002 0.000 0.205 242 D C 1.594 177.896 176.300 0.002 0.000 1.489 242 D CA 0.688 54.672 54.000 -0.027 0.000 1.452 242 D CB -0.133 40.624 40.800 -0.071 0.000 1.052 242 D HN 0.519 nan 8.370 nan 0.000 0.221 243 E N 0.887 121.072 120.200 -0.024 0.000 2.333 243 E HA -0.110 4.238 4.350 -0.002 0.000 0.198 243 E C 1.579 178.198 176.600 0.030 0.000 1.007 243 E CA 1.351 57.734 56.400 -0.028 0.000 0.845 243 E CB -0.409 29.229 29.700 -0.103 0.000 0.766 243 E HN 0.264 nan 8.360 nan 0.000 0.507 244 S N 0.752 116.474 115.700 0.038 0.000 2.558 244 S HA 0.055 4.524 4.470 -0.002 0.000 0.217 244 S C 1.287 175.915 174.600 0.048 0.000 0.975 244 S CA 0.212 58.441 58.200 0.048 0.000 0.912 244 S CB 0.001 63.235 63.200 0.057 0.000 0.776 244 S HN 0.244 nan 8.310 nan 0.000 0.526 245 V N -1.487 118.455 119.914 0.047 0.000 2.572 245 V HA 0.500 4.619 4.120 -0.002 0.000 0.274 245 V C -2.010 174.104 176.094 0.033 0.000 1.075 245 V CA -1.515 60.805 62.300 0.033 0.000 1.237 245 V CB 0.613 32.448 31.823 0.020 0.000 1.517 245 V HN 0.070 nan 8.190 nan 0.000 0.616 246 P HA 0.031 nan 4.420 nan 0.000 0.226 246 P C 0.682 177.964 177.300 -0.031 0.000 1.153 246 P CA 1.472 64.594 63.100 0.035 0.000 0.777 246 P CB 0.270 32.022 31.700 0.087 0.000 0.794 247 T N -5.967 108.577 114.554 -0.016 0.000 2.901 247 T HA 0.466 4.814 4.350 -0.002 0.000 0.293 247 T C -2.513 172.180 174.700 -0.011 0.000 1.084 247 T CA -2.167 59.918 62.100 -0.024 0.000 1.008 247 T CB 2.005 70.861 68.868 -0.020 0.000 1.170 247 T HN -0.371 nan 8.240 nan 0.000 0.509 248 P HA -0.006 nan 4.420 nan 0.000 0.216 248 P C 1.676 178.979 177.300 0.005 0.000 1.150 248 P CA 1.565 64.665 63.100 0.000 0.000 0.837 248 P CB -0.238 31.468 31.700 0.010 0.000 0.786 249 A N -0.129 122.695 122.820 0.007 0.000 1.933 249 A HA -0.229 4.089 4.320 -0.002 0.000 0.218 249 A C 2.023 179.611 177.584 0.007 0.000 1.175 249 A CA 1.979 54.020 52.037 0.008 0.000 0.628 249 A CB -1.333 17.671 19.000 0.007 0.000 0.814 249 A HN 0.117 nan 8.150 nan 0.000 0.444 250 D N -0.261 120.143 120.400 0.007 0.000 2.144 250 D HA -0.089 4.550 4.640 -0.002 0.000 0.200 250 D C 2.105 178.412 176.300 0.011 0.000 0.978 250 D CA 1.379 55.386 54.000 0.011 0.000 0.833 250 D CB -0.309 40.501 40.800 0.016 0.000 0.961 250 D HN 0.232 nan 8.370 nan 0.000 0.470 251 V N 1.289 121.207 119.914 0.007 0.000 2.287 251 V HA -0.250 3.868 4.120 -0.002 0.000 0.248 251 V C 2.570 178.667 176.094 0.006 0.000 1.053 251 V CA 1.927 64.230 62.300 0.005 0.000 1.027 251 V CB -0.800 31.021 31.823 -0.003 0.000 0.646 251 V HN 0.219 nan 8.190 nan 0.000 0.447 252 T N -0.527 114.030 114.554 0.005 0.000 2.708 252 T HA -0.190 4.158 4.350 -0.002 0.000 0.266 252 T C 2.083 176.786 174.700 0.005 0.000 1.037 252 T CA 1.547 63.650 62.100 0.005 0.000 1.146 252 T CB -0.238 68.633 68.868 0.006 0.000 0.865 252 T HN 0.398 nan 8.240 nan 0.000 0.435 253 R N 0.711 121.215 120.500 0.006 0.000 2.073 253 R HA -0.064 4.274 4.340 -0.002 0.000 0.234 253 R C 2.597 178.899 176.300 0.004 0.000 1.134 253 R CA 1.163 57.266 56.100 0.005 0.000 0.952 253 R CB -0.144 30.160 30.300 0.006 0.000 0.850 253 R HN 0.389 nan 8.270 nan 0.000 0.433 254 E N 0.224 120.428 120.200 0.008 0.000 2.072 254 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 254 E C 2.191 178.794 176.600 0.006 0.000 0.985 254 E CA 0.915 57.321 56.400 0.009 0.000 0.801 254 E CB -0.182 29.531 29.700 0.021 0.000 0.750 254 E HN 0.131 nan 8.360 nan 0.000 0.452 255 V N 1.680 121.600 119.914 0.009 0.000 2.307 255 V HA -0.195 3.924 4.120 -0.002 0.000 0.245 255 V C 2.503 178.599 176.094 0.003 0.000 1.045 255 V CA 1.247 63.552 62.300 0.009 0.000 1.024 255 V CB -0.471 31.358 31.823 0.009 0.000 0.651 255 V HN 0.188 nan 8.190 nan 0.000 0.449 256 L N 0.403 121.627 121.223 0.001 0.000 2.201 256 L HA -0.028 4.311 4.340 -0.002 0.000 0.212 256 L C 2.447 179.315 176.870 -0.004 0.000 1.105 256 L CA 1.456 56.295 54.840 -0.001 0.000 0.775 256 L CB -0.912 41.148 42.059 0.000 0.000 0.913 256 L HN 0.487 nan 8.230 nan 0.000 0.440 257 G N -1.066 107.730 108.800 -0.006 0.000 2.623 257 G HA2 0.167 4.126 3.960 -0.002 0.000 0.214 257 G HA3 0.167 4.126 3.960 -0.002 0.000 0.214 257 G C 1.257 176.146 174.900 -0.019 0.000 1.138 257 G CA 0.557 45.650 45.100 -0.011 0.000 0.794 257 G HN 0.506 nan 8.290 nan 0.000 0.535 258 G N -0.204 108.585 108.800 -0.020 0.000 2.132 258 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.234 258 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.234 258 G C 1.122 175.984 174.900 -0.063 0.000 0.989 258 G CA 0.985 46.066 45.100 -0.032 0.000 0.676 258 G HN 1.266 nan 8.290 nan 0.000 0.522 259 S N -1.405 114.260 115.700 -0.058 0.000 2.556 259 S HA 0.741 5.210 4.470 -0.002 0.000 0.216 259 S C 0.749 175.296 174.600 -0.088 0.000 0.970 259 S CA 0.997 59.134 58.200 -0.104 0.000 0.912 259 S CB 0.925 64.087 63.200 -0.064 0.000 0.790 259 S HN 2.001 nan 8.310 nan 0.000 0.504 260 A N 0.988 123.802 122.820 -0.010 0.000 2.517 260 A HA 0.645 4.963 4.320 -0.002 0.000 0.297 260 A C 0.231 177.868 177.584 0.088 0.000 1.050 260 A CA -0.289 51.804 52.037 0.094 0.000 0.694 260 A CB 1.015 20.074 19.000 0.098 0.000 1.277 260 A HN 0.364 nan 8.150 nan 0.000 0.400 261 T N -1.741 112.903 114.554 0.151 0.000 3.111 261 T HA 0.647 4.996 4.350 -0.002 0.000 0.284 261 T C 0.255 175.018 174.700 0.104 0.000 0.983 261 T CA 0.672 62.840 62.100 0.114 0.000 0.900 261 T CB 0.134 69.079 68.868 0.128 0.000 1.132 261 T HN 2.110 nan 8.240 nan 0.000 0.531 262 A N 1.164 124.037 122.820 0.089 0.000 2.604 262 A HA 0.723 5.041 4.320 -0.002 0.000 0.295 262 A C -1.836 175.727 177.584 -0.034 0.000 1.067 262 A CA -0.846 51.197 52.037 0.011 0.000 0.683 262 A CB 1.187 20.177 19.000 -0.017 0.000 1.281 262 A HN 0.239 nan 8.150 nan 0.000 0.407 263 I N 1.420 121.939 120.570 -0.084 0.000 2.436 263 I HA 0.439 4.607 4.170 -0.002 0.000 0.289 263 I C 0.525 176.571 176.117 -0.119 0.000 1.010 263 I CA -0.312 60.942 61.300 -0.077 0.000 1.098 263 I CB 1.534 39.505 38.000 -0.048 0.000 1.266 263 I HN 0.667 nan 8.210 nan 0.000 0.434 264 S N 7.231 122.867 115.700 -0.106 0.000 2.513 264 S HA 0.626 5.095 4.470 -0.002 0.000 0.276 264 S C -0.454 174.103 174.600 -0.070 0.000 1.254 264 S CA -0.427 57.707 58.200 -0.109 0.000 1.053 264 S CB 0.318 63.458 63.200 -0.100 0.000 0.958 264 S HN 0.414 nan 8.310 nan 0.000 0.491 265 I N 4.851 125.386 120.570 -0.059 0.000 2.362 265 I HA 0.415 4.584 4.170 -0.002 0.000 0.289 265 I C -0.209 175.863 176.117 -0.075 0.000 0.994 265 I CA -0.547 60.712 61.300 -0.068 0.000 1.158 265 I CB 1.679 39.658 38.000 -0.034 0.000 1.315 265 I HN 0.533 nan 8.210 nan 0.000 0.451 266 K N 4.106 124.444 120.400 -0.103 0.000 2.502 266 K HA 0.259 4.578 4.320 -0.002 0.000 0.254 266 K C 0.870 177.373 176.600 -0.161 0.000 0.947 266 K CA -0.405 55.828 56.287 -0.090 0.000 0.834 266 K CB 2.016 34.492 32.500 -0.039 0.000 1.112 266 K HN 0.695 nan 8.250 nan 0.000 0.427 267 T N -1.027 113.425 114.554 -0.171 0.000 2.929 267 T HA -0.172 4.177 4.350 -0.002 0.000 0.271 267 T C 1.873 176.419 174.700 -0.256 0.000 1.085 267 T CA 1.185 63.130 62.100 -0.258 0.000 1.125 267 T CB -0.102 68.661 68.868 -0.175 0.000 0.874 267 T HN 0.533 nan 8.240 nan 0.000 0.494 268 A N 2.812 125.530 122.820 -0.170 0.000 1.972 268 A HA -0.089 4.229 4.320 -0.002 0.000 0.219 268 A C 2.469 179.921 177.584 -0.221 0.000 1.169 268 A CA 1.564 53.501 52.037 -0.166 0.000 0.635 268 A CB -0.502 18.441 19.000 -0.094 0.000 0.810 268 A HN 0.807 nan 8.150 nan 0.000 0.446 269 R N -1.648 118.710 120.500 -0.238 0.000 2.254 269 R HA 0.088 4.427 4.340 -0.002 0.000 0.193 269 R C 1.105 177.229 176.300 -0.294 0.000 0.929 269 R CA 1.233 57.122 56.100 -0.352 0.000 1.038 269 R CB -0.415 29.631 30.300 -0.424 0.000 1.009 269 R HN 0.360 nan 8.270 nan 0.000 0.512 270 T N -3.060 111.338 114.554 -0.260 0.000 3.091 270 T HA 0.414 4.763 4.350 -0.002 0.000 0.277 270 T C 1.088 175.627 174.700 -0.268 0.000 0.996 270 T CA -0.075 61.884 62.100 -0.234 0.000 0.897 270 T CB 0.735 69.478 68.868 -0.209 0.000 1.109 270 T HN 0.436 nan 8.240 nan 0.000 0.534 271 G N 2.215 110.806 108.800 -0.348 0.000 2.614 271 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.303 271 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.303 271 G C 0.192 174.779 174.900 -0.521 0.000 1.270 271 G CA 0.775 45.573 45.100 -0.503 0.000 0.988 271 G HN 0.301 nan 8.290 nan 0.000 0.551 272 F N -0.236 119.578 119.950 -0.226 0.000 2.490 272 F HA 0.238 4.764 4.527 -0.003 0.000 0.280 272 F C 3.090 178.796 175.800 -0.157 0.000 1.030 272 F CA 1.493 59.291 58.000 -0.336 0.000 1.367 272 F CB -1.052 37.452 39.000 -0.828 0.000 1.131 272 F HN 0.409 nan 8.300 nan 0.000 0.632 273 T N -0.115 114.582 114.554 0.238 0.000 2.708 273 T HA -0.099 4.250 4.350 -0.002 0.000 0.266 273 T C 2.338 177.063 174.700 0.042 0.000 1.037 273 T CA 1.684 63.930 62.100 0.243 0.000 1.146 273 T CB -0.947 68.102 68.868 0.301 0.000 0.865 273 T HN 0.383 nan 8.240 nan 0.000 0.435 274 G N 0.698 109.509 108.800 0.018 0.000 2.403 274 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.216 274 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.216 274 G C 1.879 176.710 174.900 -0.116 0.000 1.154 274 G CA 0.847 45.935 45.100 -0.019 0.000 0.784 274 G HN 0.476 nan 8.290 nan 0.000 0.538 275 S N 0.404 115.957 115.700 -0.244 0.000 2.399 275 S HA -0.098 4.371 4.470 -0.002 0.000 0.231 275 S C 2.516 176.994 174.600 -0.203 0.000 1.022 275 S CA 1.582 59.505 58.200 -0.462 0.000 0.983 275 S CB -0.315 62.173 63.200 -1.187 0.000 0.803 275 S HN 0.434 nan 8.310 nan 0.000 0.480 276 T N 1.937 116.492 114.554 0.001 0.000 2.821 276 T HA -0.026 4.322 4.350 -0.002 0.000 0.267 276 T C 1.875 176.426 174.700 -0.250 0.000 1.046 276 T CA 0.934 63.014 62.100 -0.033 0.000 1.139 276 T CB -0.119 68.722 68.868 -0.045 0.000 0.871 276 T HN 0.349 nan 8.240 nan 0.000 0.454 277 R N 0.299 120.716 120.500 -0.139 0.000 2.096 277 R HA -0.028 4.310 4.340 -0.002 0.000 0.235 277 R C 2.478 178.759 176.300 -0.032 0.000 1.127 277 R CA 0.932 56.981 56.100 -0.085 0.000 0.968 277 R CB -0.566 29.704 30.300 -0.051 0.000 0.861 277 R HN 0.237 nan 8.270 nan 0.000 0.440 278 V N 0.518 120.409 119.914 -0.039 0.000 2.307 278 V HA -0.268 3.850 4.120 -0.002 0.000 0.245 278 V C 2.433 178.532 176.094 0.008 0.000 1.045 278 V CA 1.913 64.199 62.300 -0.023 0.000 1.024 278 V CB -0.774 31.015 31.823 -0.056 0.000 0.651 278 V HN 0.466 nan 8.190 nan 0.000 0.449 279 H N 0.268 119.300 119.070 -0.064 0.000 2.319 279 H HA -0.217 4.338 4.556 -0.001 0.000 0.299 279 H C 2.315 177.643 175.328 -0.000 0.000 1.092 279 H CA 2.491 58.500 56.048 -0.065 0.000 1.302 279 H CB -0.375 29.270 29.762 -0.194 0.000 1.373 279 H HN 0.621 nan 8.280 nan 0.000 0.497 280 H N -0.653 118.424 119.070 0.011 0.000 2.423 280 H HA -0.104 4.453 4.556 0.001 0.000 0.297 280 H C 2.436 177.711 175.328 -0.088 0.000 1.075 280 H CA 0.649 56.678 56.048 -0.031 0.000 1.342 280 H CB 0.357 30.145 29.762 0.044 0.000 1.395 280 H HN 0.229 nan 8.280 nan 0.000 0.530 281 L N 1.064 122.324 121.223 0.061 0.000 2.027 281 L HA -0.044 4.295 4.340 -0.002 0.000 0.206 281 L C 2.504 179.351 176.870 -0.038 0.000 1.074 281 L CA 1.716 56.562 54.840 0.010 0.000 0.745 281 L CB -0.757 41.308 42.059 0.009 0.000 0.898 281 L HN 0.147 nan 8.230 nan 0.000 0.433 282 A N -0.914 121.862 122.820 -0.073 0.000 1.933 282 A HA -0.245 4.073 4.320 -0.002 0.000 0.218 282 A C 2.341 179.846 177.584 -0.131 0.000 1.175 282 A CA 1.765 53.745 52.037 -0.094 0.000 0.628 282 A CB -0.702 18.236 19.000 -0.104 0.000 0.814 282 A HN 0.625 nan 8.150 nan 0.000 0.444 283 E N -0.588 119.477 120.200 -0.224 0.000 2.072 283 E HA -0.099 4.250 4.350 -0.002 0.000 0.191 283 E C 2.086 178.613 176.600 -0.122 0.000 0.985 283 E CA 0.911 57.177 56.400 -0.224 0.000 0.801 283 E CB -0.374 29.110 29.700 -0.359 0.000 0.750 283 E HN 0.516 nan 8.360 nan 0.000 0.452 284 G N 1.074 109.817 108.800 -0.095 0.000 2.422 284 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.218 284 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.218 284 G C 1.539 176.415 174.900 -0.041 0.000 1.146 284 G CA 0.469 45.535 45.100 -0.057 0.000 0.769 284 G HN 0.199 nan 8.290 nan 0.000 0.547 285 L N 0.017 121.217 121.223 -0.038 0.000 2.313 285 L HA 0.231 4.569 4.340 -0.002 0.000 0.214 285 L C 1.773 178.629 176.870 -0.023 0.000 1.119 285 L CA 0.557 55.382 54.840 -0.024 0.000 0.809 285 L CB -0.157 41.891 42.059 -0.019 0.000 0.933 285 L HN 0.394 nan 8.230 nan 0.000 0.449 286 G N 1.064 109.843 108.800 -0.035 0.000 2.414 286 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.256 286 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.256 286 G C -0.495 174.398 174.900 -0.011 0.000 1.128 286 G CA -0.416 44.668 45.100 -0.026 0.000 0.944 286 G HN 0.158 nan 8.290 nan 0.000 0.500 287 L N -0.049 121.162 121.223 -0.020 0.000 2.381 287 L HA 0.540 4.878 4.340 -0.002 0.000 0.268 287 L C -0.181 176.691 176.870 0.004 0.000 0.997 287 L CA -1.382 53.458 54.840 0.000 0.000 0.818 287 L CB 1.591 43.646 42.059 -0.006 0.000 1.310 287 L HN -0.015 nan 8.230 nan 0.000 0.416 288 D N 3.105 123.531 120.400 0.044 0.000 2.382 288 D HA 0.420 5.058 4.640 -0.002 0.000 0.240 288 D C -0.213 176.069 176.300 -0.031 0.000 1.146 288 D CA 0.395 54.439 54.000 0.073 0.000 0.897 288 D CB 1.082 41.973 40.800 0.151 0.000 1.197 288 D HN 0.406 nan 8.370 nan 0.000 0.432 289 M N -0.944 118.639 119.600 -0.029 0.000 2.433 289 M HA 0.644 5.123 4.480 -0.002 0.000 0.290 289 M C -1.681 174.554 176.300 -0.108 0.000 1.173 289 M CA -1.005 54.245 55.300 -0.084 0.000 0.905 289 M CB 2.116 34.708 32.600 -0.014 0.000 1.692 289 M HN -0.074 nan 8.290 nan 0.000 0.462 290 V N 3.074 122.869 119.914 -0.199 0.000 2.789 290 V HA 0.486 4.605 4.120 -0.002 0.000 0.311 290 V C -0.249 175.809 176.094 -0.061 0.000 1.073 290 V CA -0.738 61.449 62.300 -0.189 0.000 0.921 290 V CB 2.367 33.913 31.823 -0.462 0.000 1.009 290 V HN 0.910 nan 8.190 nan 0.000 0.426 291 M N 3.675 123.291 119.600 0.027 0.000 2.194 291 M HA 0.354 4.832 4.480 -0.002 0.000 0.347 291 M C 0.663 176.975 176.300 0.020 0.000 1.439 291 M CA 0.195 55.529 55.300 0.057 0.000 1.131 291 M CB 0.220 32.892 32.600 0.120 0.000 1.733 291 M HN 0.831 nan 8.290 nan 0.000 0.467 292 G N 2.844 111.638 108.800 -0.009 0.000 2.522 292 G HA2 0.336 4.294 3.960 -0.002 0.000 0.304 292 G HA3 0.336 4.294 3.960 -0.002 0.000 0.304 292 G C -0.427 174.463 174.900 -0.016 0.000 1.210 292 G CA -0.535 44.551 45.100 -0.024 0.000 0.960 292 G HN 0.686 nan 8.290 nan 0.000 0.497 293 N N -0.537 118.139 118.700 -0.040 0.000 2.342 293 N HA 0.182 4.921 4.740 -0.002 0.000 0.293 293 N C -0.398 175.076 175.510 -0.060 0.000 1.026 293 N CA -0.465 52.566 53.050 -0.031 0.000 0.857 293 N CB 2.321 40.785 38.487 -0.037 0.000 1.256 293 N HN 0.338 nan 8.380 nan 0.000 0.484 294 Q N 3.941 123.724 119.800 -0.028 0.000 2.217 294 Q HA 0.404 4.742 4.340 -0.002 0.000 0.226 294 Q C -0.115 175.877 176.000 -0.014 0.000 0.875 294 Q CA -0.022 55.761 55.803 -0.032 0.000 0.974 294 Q CB -0.815 27.922 28.738 -0.002 0.000 1.079 294 Q HN 0.743 nan 8.270 nan 0.000 0.463 295 I N 0.945 121.512 120.570 -0.004 0.000 6.341 295 I HA -0.310 3.859 4.170 -0.002 0.000 0.126 295 I C -0.806 175.427 176.117 0.194 0.000 1.823 295 I CA 0.255 61.604 61.300 0.081 0.000 2.045 295 I CB -1.120 36.924 38.000 0.073 0.000 3.471 295 I HN 0.310 nan 8.210 nan 0.000 0.172 296 D N 2.048 122.543 120.400 0.160 0.000 2.362 296 D HA 0.397 5.035 4.640 -0.002 0.000 0.242 296 D C 0.838 177.318 176.300 0.300 0.000 1.132 296 D CA 0.620 54.735 54.000 0.191 0.000 0.907 296 D CB 1.152 42.024 40.800 0.120 0.000 1.195 296 D HN 0.381 nan 8.370 nan 0.000 0.429 297 G N -0.133 108.862 108.800 0.324 0.000 2.525 297 G HA2 0.040 3.999 3.960 -0.002 0.000 0.287 297 G HA3 0.040 3.999 3.960 -0.002 0.000 0.287 297 G C 0.689 175.654 174.900 0.108 0.000 1.350 297 G CA -0.222 45.037 45.100 0.265 0.000 1.039 297 G HN 0.412 nan 8.290 nan 0.000 0.513 298 Q N -1.134 118.627 119.800 -0.065 0.000 2.226 298 Q HA -0.055 4.283 4.340 -0.002 0.000 0.204 298 Q C 2.546 178.459 176.000 -0.144 0.000 0.975 298 Q CA 0.869 56.480 55.803 -0.320 0.000 0.866 298 Q CB -0.130 28.348 28.738 -0.433 0.000 0.915 298 Q HN 0.587 nan 8.270 nan 0.000 0.440 299 I N -0.036 120.518 120.570 -0.026 0.000 2.179 299 I HA -0.191 3.978 4.170 -0.002 0.000 0.242 299 I C 2.303 178.438 176.117 0.031 0.000 1.088 299 I CA 1.229 62.536 61.300 0.012 0.000 1.357 299 I CB -0.535 37.503 38.000 0.062 0.000 1.051 299 I HN 0.253 nan 8.210 nan 0.000 0.409 300 G N -0.077 108.755 108.800 0.053 0.000 2.443 300 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.219 300 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.219 300 G C 1.642 176.570 174.900 0.048 0.000 1.131 300 G CA 1.144 46.266 45.100 0.037 0.000 0.775 300 G HN 0.283 nan 8.290 nan 0.000 0.547 301 T N 1.482 116.062 114.554 0.042 0.000 2.857 301 T HA 0.102 4.450 4.350 -0.002 0.000 0.266 301 T C 2.798 177.523 174.700 0.041 0.000 1.048 301 T CA 1.165 63.299 62.100 0.057 0.000 1.139 301 T CB -0.213 68.681 68.868 0.043 0.000 0.874 301 T HN 0.342 nan 8.240 nan 0.000 0.455 302 A N 0.467 123.289 122.820 0.005 0.000 1.972 302 A HA -0.099 4.220 4.320 -0.002 0.000 0.219 302 A C 2.618 180.266 177.584 0.107 0.000 1.169 302 A CA 1.237 53.290 52.037 0.028 0.000 0.635 302 A CB -1.205 17.798 19.000 0.005 0.000 0.810 302 A HN 0.620 nan 8.150 nan 0.000 0.446 303 C N -1.391 117.999 119.300 0.150 0.000 2.466 303 C HA -0.040 4.418 4.460 -0.002 0.000 0.278 303 C C 3.026 178.209 174.990 0.321 0.000 1.288 303 C CA 1.416 60.622 59.018 0.313 0.000 1.722 303 C CB -1.348 26.481 27.740 0.147 0.000 2.017 303 C HN 0.640 nan 8.230 nan 0.000 0.488 304 T N 0.319 114.983 114.554 0.183 0.000 2.684 304 T HA -0.194 4.154 4.350 -0.002 0.000 0.267 304 T C 1.813 176.626 174.700 0.188 0.000 1.036 304 T CA 1.741 63.947 62.100 0.177 0.000 1.148 304 T CB -0.517 68.421 68.868 0.116 0.000 0.863 304 T HN 0.370 nan 8.240 nan 0.000 0.436 305 V N 0.977 120.969 119.914 0.130 0.000 2.515 305 V HA -0.144 3.975 4.120 -0.002 0.000 0.250 305 V C 2.484 178.608 176.094 0.049 0.000 1.058 305 V CA 1.916 64.268 62.300 0.087 0.000 1.064 305 V CB -0.620 31.241 31.823 0.062 0.000 0.675 305 V HN 0.439 nan 8.190 nan 0.000 0.461 306 S N -0.291 115.437 115.700 0.046 0.000 2.359 306 S HA -0.190 4.278 4.470 -0.002 0.000 0.224 306 S C 1.666 176.170 174.600 -0.159 0.000 1.035 306 S CA 2.170 60.317 58.200 -0.089 0.000 1.018 306 S CB -0.453 62.649 63.200 -0.162 0.000 0.876 306 S HN 0.753 nan 8.310 nan 0.000 0.448 307 F N 2.000 121.864 119.950 -0.144 0.000 2.149 307 F HA 0.137 4.662 4.527 -0.004 0.000 0.294 307 F C 2.325 178.134 175.800 0.014 0.000 1.095 307 F CA 1.169 59.110 58.000 -0.099 0.000 1.276 307 F CB -0.900 38.163 39.000 0.104 0.000 1.023 307 F HN 0.228 nan 8.300 nan 0.000 0.480 308 G N -0.784 108.135 108.800 0.198 0.000 2.450 308 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.220 308 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.220 308 G C 1.547 176.449 174.900 0.003 0.000 1.130 308 G CA 1.506 46.688 45.100 0.137 0.000 0.760 308 G HN 0.465 nan 8.290 nan 0.000 0.557 309 T N -1.622 112.897 114.554 -0.059 0.000 3.085 309 T HA 0.409 4.757 4.350 -0.002 0.000 0.263 309 T C 2.373 176.975 174.700 -0.163 0.000 1.127 309 T CA 1.174 63.228 62.100 -0.076 0.000 1.103 309 T CB 0.096 68.915 68.868 -0.082 0.000 0.921 309 T HN 0.284 nan 8.240 nan 0.000 0.510 310 A N 0.452 123.052 122.820 -0.367 0.000 2.066 310 A HA 0.432 4.751 4.320 -0.002 0.000 0.218 310 A C 0.388 177.452 177.584 -0.867 0.000 1.157 310 A CA 0.215 51.845 52.037 -0.678 0.000 0.670 310 A CB -0.376 18.003 19.000 -1.036 0.000 0.804 310 A HN 0.516 nan 8.150 nan 0.000 0.453 311 F N -2.221 117.550 119.950 -0.299 0.000 2.577 311 F HA 0.414 4.940 4.527 -0.002 0.000 0.318 311 F C 1.158 176.759 175.800 -0.331 0.000 1.065 311 F CA -0.953 56.859 58.000 -0.314 0.000 0.929 311 F CB 1.197 39.912 39.000 -0.475 0.000 1.237 311 F HN 0.015 nan 8.300 nan 0.000 0.468 312 E N 1.094 121.023 120.200 -0.452 0.000 2.072 312 E HA -0.107 4.241 4.350 -0.002 0.000 0.190 312 E C 1.919 178.392 176.600 -0.212 0.000 0.982 312 E CA 1.109 57.067 56.400 -0.737 0.000 0.803 312 E CB 0.178 29.253 29.700 -1.040 0.000 0.755 312 E HN 0.485 nan 8.360 nan 0.000 0.453 313 R N 0.117 120.601 120.500 -0.026 0.000 2.152 313 R HA -0.079 4.260 4.340 -0.002 0.000 0.232 313 R C 2.389 178.752 176.300 0.105 0.000 1.117 313 R CA 1.701 57.821 56.100 0.033 0.000 0.981 313 R CB -0.908 29.414 30.300 0.037 0.000 0.870 313 R HN 0.370 nan 8.270 nan 0.000 0.451 314 T N -2.089 112.561 114.554 0.159 0.000 3.031 314 T HA -0.017 4.332 4.350 -0.002 0.000 0.254 314 T C 1.877 176.654 174.700 0.129 0.000 1.060 314 T CA 0.867 63.082 62.100 0.190 0.000 1.135 314 T CB -0.067 68.949 68.868 0.246 0.000 0.896 314 T HN 0.223 nan 8.240 nan 0.000 0.472 315 S N 2.132 117.872 115.700 0.066 0.000 2.558 315 S HA 0.031 4.500 4.470 -0.002 0.000 0.217 315 S C 2.028 176.630 174.600 0.003 0.000 0.975 315 S CA -0.146 58.085 58.200 0.053 0.000 0.912 315 S CB -0.543 62.707 63.200 0.084 0.000 0.776 315 S HN 0.767 nan 8.310 nan 0.000 0.526 316 R N 0.597 121.042 120.500 -0.091 0.000 2.235 316 R HA 0.125 4.463 4.340 -0.002 0.000 0.213 316 R C 0.222 176.345 176.300 -0.295 0.000 1.059 316 R CA 0.631 56.602 56.100 -0.214 0.000 0.997 316 R CB -0.422 29.678 30.300 -0.333 0.000 0.884 316 R HN 0.441 nan 8.270 nan 0.000 0.462 317 H N 0.255 119.350 119.070 0.043 0.000 2.616 317 H HA 0.503 5.057 4.556 -0.004 0.000 0.353 317 H C -0.339 175.012 175.328 0.038 0.000 1.170 317 H CA -0.837 55.239 56.048 0.045 0.000 1.212 317 H CB 1.645 31.430 29.762 0.038 0.000 1.653 317 H HN 0.206 nan 8.280 nan 0.000 0.537 318 A N 1.106 124.032 122.820 0.177 0.000 2.425 318 A HA 0.468 4.786 4.320 -0.002 0.000 0.242 318 A C 0.772 178.424 177.584 0.114 0.000 1.077 318 A CA 0.330 52.434 52.037 0.112 0.000 0.781 318 A CB -0.039 19.020 19.000 0.098 0.000 1.020 318 A HN 0.751 nan 8.150 nan 0.000 0.494 319 G N 0.234 109.086 108.800 0.087 0.000 2.400 319 G HA2 0.520 4.479 3.960 -0.002 0.000 0.333 319 G HA3 0.520 4.479 3.960 -0.002 0.000 0.333 319 G C -0.622 174.320 174.900 0.071 0.000 1.143 319 G CA -0.577 44.574 45.100 0.085 0.000 0.914 319 G HN 0.748 nan 8.290 nan 0.000 0.480 320 E N 1.209 121.447 120.200 0.063 0.000 1.858 320 E HA 0.196 4.545 4.350 -0.002 0.000 0.267 320 E C 0.102 176.731 176.600 0.049 0.000 1.215 320 E CA 0.076 56.495 56.400 0.032 0.000 0.952 320 E CB 0.399 30.100 29.700 0.002 0.000 1.058 320 E HN 0.298 nan 8.360 nan 0.000 0.407 321 L N 1.909 123.170 121.223 0.063 0.000 3.289 321 L HA 0.126 4.464 4.340 -0.002 0.000 0.291 321 L C 0.907 177.867 176.870 0.149 0.000 1.279 321 L CA 0.002 54.921 54.840 0.132 0.000 1.025 321 L CB 0.439 42.579 42.059 0.136 0.000 1.413 321 L HN 0.344 nan 8.230 nan 0.000 0.593 322 S N -4.009 111.699 115.700 0.014 0.000 2.733 322 S HA 0.109 4.577 4.470 -0.002 0.000 0.247 322 S C 1.043 175.461 174.600 -0.303 0.000 1.043 322 S CA -0.327 57.725 58.200 -0.245 0.000 1.066 322 S CB -0.103 62.998 63.200 -0.165 0.000 1.045 322 S HN 0.272 nan 8.310 nan 0.000 0.586 323 N N 1.911 120.566 118.700 -0.074 0.000 2.520 323 N HA 0.077 4.816 4.740 -0.002 0.000 0.185 323 N C 1.147 176.652 175.510 -0.008 0.000 1.068 323 N CA 1.270 54.311 53.050 -0.016 0.000 0.911 323 N CB -0.585 37.902 38.487 0.000 0.000 0.961 323 N HN 0.747 nan 8.380 nan 0.000 0.446 324 F N -0.461 119.512 119.950 0.039 0.000 2.451 324 F HA 0.068 4.593 4.527 -0.003 0.000 0.299 324 F C 1.332 177.085 175.800 -0.079 0.000 1.101 324 F CA 0.541 58.532 58.000 -0.015 0.000 1.436 324 F CB -0.771 38.225 39.000 -0.007 0.000 1.074 324 F HN -0.043 nan 8.300 nan 0.000 0.553 325 L N 0.610 121.434 121.223 -0.664 0.000 2.265 325 L HA -0.171 4.168 4.340 -0.002 0.000 0.215 325 L C 1.597 178.369 176.870 -0.162 0.000 1.117 325 L CA 1.154 55.733 54.840 -0.435 0.000 0.782 325 L CB -0.739 40.958 42.059 -0.603 0.000 0.914 325 L HN 0.144 nan 8.230 nan 0.000 0.441 326 D N -0.485 119.840 120.400 -0.125 0.000 2.355 326 D HA 0.043 4.682 4.640 -0.002 0.000 0.218 326 D C 0.949 177.051 176.300 -0.329 0.000 1.004 326 D CA 0.482 54.437 54.000 -0.077 0.000 0.880 326 D CB 0.146 41.035 40.800 0.149 0.000 0.911 326 D HN 0.294 nan 8.370 nan 0.000 0.528 327 M N 0.411 119.712 119.600 -0.497 0.000 2.242 327 M HA 0.005 4.484 4.480 -0.002 0.000 0.344 327 M C 1.694 177.854 176.300 -0.233 0.000 1.140 327 M CA -0.170 54.766 55.300 -0.605 0.000 1.160 327 M CB 1.469 33.795 32.600 -0.458 0.000 1.491 327 M HN -0.185 nan 8.290 nan 0.000 0.459 328 S N 0.009 115.610 115.700 -0.165 0.000 2.481 328 S HA 0.015 4.484 4.470 -0.002 0.000 0.231 328 S C 0.166 174.758 174.600 -0.013 0.000 0.996 328 S CA 0.660 58.837 58.200 -0.038 0.000 0.942 328 S CB -0.016 63.199 63.200 0.024 0.000 0.768 328 S HN 0.838 nan 8.310 nan 0.000 0.520 329 D N -1.557 118.798 120.400 -0.074 0.000 2.769 329 D HA 0.466 5.105 4.640 -0.002 0.000 0.309 329 D C -2.175 174.050 176.300 -0.125 0.000 1.315 329 D CA -0.415 53.560 54.000 -0.043 0.000 0.780 329 D CB 1.293 42.124 40.800 0.051 0.000 1.312 329 D HN 0.002 nan 8.370 nan 0.000 0.437 330 D N -0.477 119.873 120.400 -0.083 0.000 2.677 330 D HA 0.357 4.995 4.640 -0.002 0.000 0.298 330 D C 0.186 176.434 176.300 -0.087 0.000 1.250 330 D CA -0.371 53.563 54.000 -0.111 0.000 0.888 330 D CB 1.484 42.241 40.800 -0.072 0.000 1.397 330 D HN 0.304 nan 8.370 nan 0.000 0.461 331 L N 0.629 121.774 121.223 -0.129 0.000 2.607 331 L HA 0.286 4.625 4.340 -0.002 0.000 0.228 331 L C 0.684 177.507 176.870 -0.079 0.000 1.123 331 L CA 0.155 54.920 54.840 -0.125 0.000 0.890 331 L CB 0.036 41.932 42.059 -0.271 0.000 1.103 331 L HN 0.054 nan 8.230 nan 0.000 0.468 332 L N 0.001 121.183 121.223 -0.069 0.000 2.395 332 L HA 0.122 4.460 4.340 -0.002 0.000 0.269 332 L C 1.778 178.628 176.870 -0.034 0.000 1.133 332 L CA -0.145 54.661 54.840 -0.056 0.000 0.812 332 L CB 1.336 43.351 42.059 -0.073 0.000 1.125 332 L HN 0.181 nan 8.230 nan 0.000 0.452 333 T N -1.320 113.218 114.554 -0.027 0.000 2.904 333 T HA -0.001 4.347 4.350 -0.002 0.000 0.267 333 T C 0.564 175.255 174.700 -0.015 0.000 1.059 333 T CA 0.347 62.437 62.100 -0.016 0.000 1.137 333 T CB -0.034 68.826 68.868 -0.013 0.000 0.879 333 T HN 0.255 nan 8.240 nan 0.000 0.467 334 V N 3.348 123.249 119.914 -0.022 0.000 2.380 334 V HA 0.409 4.527 4.120 -0.002 0.000 0.286 334 V C -2.633 173.441 176.094 -0.034 0.000 1.015 334 V CA -2.263 60.025 62.300 -0.020 0.000 0.834 334 V CB 1.436 33.248 31.823 -0.018 0.000 1.009 334 V HN 0.177 nan 8.190 nan 0.000 0.428 335 P HA 0.167 nan 4.420 nan 0.000 0.267 335 P C -0.197 177.073 177.300 -0.051 0.000 1.200 335 P CA -0.130 62.945 63.100 -0.042 0.000 0.772 335 P CB 0.560 32.267 31.700 0.012 0.000 0.855 336 L N 2.722 123.863 121.223 -0.138 0.000 2.426 336 L HA 0.114 4.452 4.340 -0.002 0.000 0.271 336 L C 0.797 177.702 176.870 0.059 0.000 1.169 336 L CA 0.061 54.835 54.840 -0.110 0.000 0.836 336 L CB 0.077 41.931 42.059 -0.342 0.000 1.112 336 L HN 0.279 nan 8.230 nan 0.000 0.465 337 Q N 4.392 124.245 119.800 0.088 0.000 2.333 337 Q HA 0.536 4.874 4.340 -0.002 0.000 0.268 337 Q C -0.743 175.353 176.000 0.161 0.000 1.007 337 Q CA -0.333 55.551 55.803 0.135 0.000 0.810 337 Q CB 2.762 31.551 28.738 0.084 0.000 1.264 337 Q HN 0.525 nan 8.270 nan 0.000 0.452 338 I N 2.068 122.755 120.570 0.195 0.000 2.354 338 I HA 0.368 4.536 4.170 -0.002 0.000 0.292 338 I C -0.031 176.215 176.117 0.215 0.000 0.989 338 I CA -0.385 61.020 61.300 0.175 0.000 1.188 338 I CB 1.509 39.553 38.000 0.073 0.000 1.342 338 I HN 0.552 nan 8.210 nan 0.000 0.457 339 S N 2.881 118.682 115.700 0.168 0.000 2.541 339 S HA 0.432 4.901 4.470 -0.002 0.000 0.271 339 S C -0.569 174.102 174.600 0.117 0.000 1.133 339 S CA -0.801 57.483 58.200 0.140 0.000 0.876 339 S CB 2.016 65.278 63.200 0.103 0.000 1.105 339 S HN 0.700 nan 8.310 nan 0.000 0.470 340 D N 0.887 121.342 120.400 0.091 0.000 2.837 340 D HA -0.130 4.509 4.640 -0.002 0.000 0.230 340 D C 1.088 177.425 176.300 0.063 0.000 1.152 340 D CA 2.165 56.207 54.000 0.071 0.000 0.736 340 D CB -1.611 39.232 40.800 0.072 0.000 1.084 340 D HN 1.915 nan 8.370 nan 0.000 0.429 341 G N -0.466 108.375 108.800 0.068 0.000 2.179 341 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.257 341 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.257 341 G C 0.133 175.051 174.900 0.030 0.000 1.010 341 G CA 0.976 46.096 45.100 0.034 0.000 0.736 341 G HN 0.548 nan 8.290 nan 0.000 0.513 342 Q N -1.668 118.168 119.800 0.061 0.000 2.484 342 Q HA 0.797 5.136 4.340 -0.002 0.000 0.285 342 Q C -1.204 174.857 176.000 0.101 0.000 1.097 342 Q CA -1.145 54.687 55.803 0.050 0.000 0.802 342 Q CB 2.546 31.295 28.738 0.017 0.000 1.444 342 Q HN 0.379 nan 8.270 nan 0.000 0.429 343 L N 1.025 122.293 121.223 0.076 0.000 2.406 343 L HA 0.439 4.778 4.340 -0.002 0.000 0.272 343 L C -1.564 175.360 176.870 0.091 0.000 0.980 343 L CA -0.233 54.685 54.840 0.131 0.000 0.831 343 L CB 1.330 43.458 42.059 0.114 0.000 1.253 343 L HN 0.597 nan 8.230 nan 0.000 0.406 344 H N 2.170 121.254 119.070 0.024 0.000 2.505 344 H HA 0.615 5.170 4.556 -0.002 0.000 0.351 344 H C -0.241 175.087 175.328 -0.000 0.000 1.151 344 H CA -0.248 55.805 56.048 0.007 0.000 1.339 344 H CB 0.759 30.522 29.762 0.001 0.000 1.483 344 H HN 0.564 nan 8.280 nan 0.000 0.558 345 R N 1.595 122.145 120.500 0.084 0.000 2.594 345 R HA 0.254 4.592 4.340 -0.002 0.000 0.272 345 R C -0.379 175.949 176.300 0.046 0.000 1.074 345 R CA -0.633 55.488 56.100 0.035 0.000 1.105 345 R CB 0.383 30.672 30.300 -0.018 0.000 1.008 345 R HN 0.388 nan 8.270 nan 0.000 0.472 346 R N 3.166 123.679 120.500 0.021 0.000 2.623 346 R HA 0.040 4.379 4.340 -0.002 0.000 0.271 346 R C -1.543 174.759 176.300 0.003 0.000 1.043 346 R CA -1.381 54.726 56.100 0.012 0.000 1.083 346 R CB 0.060 30.360 30.300 0.001 0.000 0.974 346 R HN 0.696 nan 8.270 nan 0.000 0.436 347 P HA -0.049 nan 4.420 nan 0.000 0.225 347 P C 0.684 177.979 177.300 -0.010 0.000 1.156 347 P CA 0.611 63.708 63.100 -0.006 0.000 0.787 347 P CB 0.290 31.984 31.700 -0.010 0.000 0.802 348 G N 1.456 110.252 108.800 -0.007 0.000 2.634 348 G HA2 0.316 4.275 3.960 -0.002 0.000 0.255 348 G HA3 0.316 4.275 3.960 -0.002 0.000 0.255 348 G C -2.593 172.305 174.900 -0.002 0.000 1.205 348 G CA -0.909 44.188 45.100 -0.005 0.000 0.884 348 G HN 0.069 nan 8.290 nan 0.000 0.549 349 P HA 0.282 nan 4.420 nan 0.000 0.270 349 P C 1.070 178.383 177.300 0.020 0.000 1.223 349 P CA 1.171 64.276 63.100 0.008 0.000 0.785 349 P CB 0.662 32.367 31.700 0.009 0.000 0.923 350 G N 0.846 109.668 108.800 0.036 0.000 2.574 350 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.286 350 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.286 350 G C 0.769 175.698 174.900 0.049 0.000 1.212 350 G CA 0.288 45.427 45.100 0.065 0.000 0.979 350 G HN 0.498 nan 8.290 nan 0.000 0.557 351 L N 2.216 123.482 121.223 0.071 0.000 2.552 351 L HA 0.331 4.670 4.340 -0.002 0.000 0.227 351 L C 2.333 179.220 176.870 0.029 0.000 1.146 351 L CA 0.983 55.861 54.840 0.064 0.000 0.858 351 L CB -0.558 41.563 42.059 0.103 0.000 0.969 351 L HN 1.966 nan 8.230 nan 0.000 0.451 352 G N 1.693 110.505 108.800 0.020 0.000 2.221 352 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.265 352 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.265 352 G C 0.138 175.038 174.900 -0.000 0.000 1.041 352 G CA 0.716 45.819 45.100 0.006 0.000 0.807 352 G HN 0.509 nan 8.290 nan 0.000 0.502 353 I N -4.309 116.263 120.570 0.003 0.000 3.042 353 I HA 0.972 5.141 4.170 -0.002 0.000 0.310 353 I C -0.677 175.436 176.117 -0.007 0.000 1.117 353 I CA -1.514 59.781 61.300 -0.008 0.000 1.003 353 I CB 2.534 40.526 38.000 -0.013 0.000 1.228 353 I HN 0.073 nan 8.210 nan 0.000 0.443 354 E N 2.982 123.173 120.200 -0.016 0.000 2.308 354 E HA 0.431 4.780 4.350 -0.002 0.000 0.275 354 E C -1.587 174.999 176.600 -0.024 0.000 0.890 354 E CA -0.826 55.565 56.400 -0.015 0.000 0.754 354 E CB 2.339 32.032 29.700 -0.012 0.000 1.207 354 E HN 0.551 nan 8.360 nan 0.000 0.426 355 I N 3.280 123.835 120.570 -0.025 0.000 2.416 355 I HA 0.066 4.235 4.170 -0.002 0.000 0.288 355 I C 0.330 176.431 176.117 -0.026 0.000 1.051 355 I CA -0.051 61.227 61.300 -0.037 0.000 1.375 355 I CB 0.638 38.613 38.000 -0.042 0.000 1.407 355 I HN 0.621 nan 8.210 nan 0.000 0.516 356 D N 9.421 129.805 120.400 -0.026 0.000 2.346 356 D HA 0.110 4.748 4.640 -0.002 0.000 0.260 356 D C -1.686 174.611 176.300 -0.005 0.000 1.252 356 D CA -1.603 52.391 54.000 -0.011 0.000 0.895 356 D CB 1.772 42.571 40.800 -0.002 0.000 1.097 356 D HN 0.219 nan 8.370 nan 0.000 0.489 357 P HA -0.128 nan 4.420 nan 0.000 0.216 357 P C 0.713 178.019 177.300 0.011 0.000 1.153 357 P CA 0.930 64.034 63.100 0.006 0.000 0.858 357 P CB 0.367 32.072 31.700 0.007 0.000 0.789 358 D N -0.942 119.462 120.400 0.007 0.000 2.178 358 D HA -0.110 4.529 4.640 -0.002 0.000 0.202 358 D C 1.814 178.126 176.300 0.019 0.000 0.974 358 D CA 0.965 54.967 54.000 0.003 0.000 0.841 358 D CB -0.229 40.561 40.800 -0.016 0.000 0.953 358 D HN 0.143 nan 8.370 nan 0.000 0.478 359 K N 0.702 121.127 120.400 0.042 0.000 2.057 359 K HA -0.073 4.245 4.320 -0.002 0.000 0.206 359 K C 2.156 178.844 176.600 0.146 0.000 1.050 359 K CA 0.180 56.543 56.287 0.127 0.000 0.935 359 K CB -0.691 31.890 32.500 0.135 0.000 0.715 359 K HN 0.152 nan 8.250 nan 0.000 0.439 360 L N 1.342 122.595 121.223 0.050 0.000 2.017 360 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 360 L C 2.188 179.091 176.870 0.054 0.000 1.073 360 L CA 2.043 56.895 54.840 0.019 0.000 0.745 360 L CB -0.909 41.141 42.059 -0.015 0.000 0.894 360 L HN 0.150 nan 8.230 nan 0.000 0.432 361 A N -1.477 121.369 122.820 0.044 0.000 1.933 361 A HA -0.306 4.013 4.320 -0.002 0.000 0.218 361 A C 2.299 179.901 177.584 0.029 0.000 1.175 361 A CA 1.878 53.938 52.037 0.038 0.000 0.628 361 A CB -1.033 17.985 19.000 0.030 0.000 0.814 361 A HN 0.736 nan 8.150 nan 0.000 0.444 362 H N -2.310 116.691 119.070 -0.114 0.000 2.395 362 H HA -0.063 4.492 4.556 -0.002 0.000 0.299 362 H C 1.298 176.457 175.328 -0.282 0.000 1.070 362 H CA 1.886 57.778 56.048 -0.260 0.000 1.356 362 H CB -0.131 29.352 29.762 -0.465 0.000 1.401 362 H HN 0.541 nan 8.280 nan 0.000 0.524 363 Y N 0.772 121.064 120.300 -0.013 0.000 2.478 363 Y HA 0.131 4.680 4.550 -0.002 0.000 0.261 363 Y C 0.937 176.889 175.900 0.087 0.000 1.127 363 Y CA -0.051 58.045 58.100 -0.007 0.000 1.288 363 Y CB -0.010 38.502 38.460 0.087 0.000 1.084 363 Y HN 0.142 nan 8.280 nan 0.000 0.530 364 R N 0.645 121.268 120.500 0.204 0.000 2.734 364 R HA 0.133 4.471 4.340 -0.002 0.000 0.266 364 R C 0.286 176.666 176.300 0.132 0.000 1.044 364 R CA 1.022 57.247 56.100 0.209 0.000 1.128 364 R CB 0.012 30.399 30.300 0.144 0.000 1.010 364 R HN 0.173 nan 8.270 nan 0.000 0.461 365 T N -2.826 111.805 114.554 0.127 0.000 3.252 365 T HA 0.082 4.431 4.350 -0.002 0.000 0.286 365 T C -0.280 174.454 174.700 0.057 0.000 1.013 365 T CA -0.681 61.464 62.100 0.075 0.000 0.914 365 T CB -0.207 68.702 68.868 0.068 0.000 1.131 365 T HN 0.756 nan 8.240 nan 0.000 0.529 366 D N 0.000 120.438 120.400 0.064 0.000 6.856 366 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 366 D CA 0.000 54.029 54.000 0.049 0.000 0.868 366 D CB 0.000 40.835 40.800 0.058 0.000 0.688 366 D HN 0.000 nan 8.370 nan 0.000 0.683