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 3lhd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIREGDKVVL VDPRGKRYLI TVSKRDFHTD LGILKLEEII GRNFGEAIKS DATA SEQUENCE HKGHEFKILR PRIVDYLDKM KRGPQIVHPK DAALIVAYAG ISPGDFIVEA DATA SEQUENCE GVGSGALTLF LANIVGPEGR VVSYEIREDF AKLAWENIKW AGFDDRVTIK DATA SEQUENCE LKDIYEGIEE ENVDHVILDL PQPERVVEHA AKALKPGGFF VAYTPCSNQV DATA SEQUENCE MRLHEKLREF KDYFMKPRTI NVLVFDQEVK KECMRPRTTA LVHTGYITFA DATA SEQUENCE RRI 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 0.000 176.218 176.300 -0.136 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 1 M CB 0.000 32.516 32.600 -0.140 0.000 1.302 2 I N 4.365 124.823 120.570 -0.187 0.000 2.379 2 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 2 I C 0.505 176.561 176.117 -0.102 0.000 1.063 2 I CA -0.295 60.900 61.300 -0.174 0.000 1.351 2 I CB 0.405 38.251 38.000 -0.256 0.000 1.410 2 I HN 0.303 nan 8.210 nan 0.000 0.505 3 R N 5.008 125.467 120.500 -0.069 0.000 2.606 3 R HA 0.450 4.790 4.340 -0.000 0.000 0.249 3 R C -0.123 176.154 176.300 -0.037 0.000 1.127 3 R CA -0.854 55.217 56.100 -0.048 0.000 1.133 3 R CB 0.822 31.100 30.300 -0.037 0.000 1.243 3 R HN 0.512 nan 8.270 nan 0.000 0.558 4 E N -0.678 119.505 120.200 -0.029 0.000 2.413 4 E HA 0.117 4.467 4.350 -0.000 0.000 0.263 4 E C 0.261 176.852 176.600 -0.015 0.000 1.015 4 E CA 1.235 57.622 56.400 -0.021 0.000 0.916 4 E CB 0.368 30.059 29.700 -0.016 0.000 0.947 4 E HN 0.835 nan 8.360 nan 0.000 0.440 5 G N 3.783 112.577 108.800 -0.010 0.000 2.195 5 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.246 5 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.246 5 G C -0.134 174.762 174.900 -0.006 0.000 0.984 5 G CA 0.190 45.288 45.100 -0.004 0.000 0.633 5 G HN 0.629 nan 8.290 nan 0.000 0.525 6 D N 0.611 121.005 120.400 -0.010 0.000 2.383 6 D HA 0.571 5.211 4.640 -0.000 0.000 0.248 6 D C 0.618 176.916 176.300 -0.003 0.000 1.170 6 D CA 0.124 54.122 54.000 -0.004 0.000 0.977 6 D CB 0.733 41.536 40.800 0.006 0.000 1.120 6 D HN 0.303 nan 8.370 nan 0.000 0.481 7 K N -0.116 120.281 120.400 -0.005 0.000 2.164 7 K HA 0.680 4.999 4.320 -0.000 0.000 0.258 7 K C -0.980 175.614 176.600 -0.010 0.000 0.951 7 K CA -0.752 55.517 56.287 -0.031 0.000 0.844 7 K CB 2.065 34.510 32.500 -0.092 0.000 1.099 7 K HN 0.039 nan 8.250 nan 0.000 0.435 8 V N 2.282 122.179 119.914 -0.028 0.000 2.932 8 V HA 0.283 4.403 4.120 -0.000 0.000 0.307 8 V C -1.158 174.920 176.094 -0.027 0.000 1.147 8 V CA -0.955 61.354 62.300 0.015 0.000 0.951 8 V CB 2.378 34.237 31.823 0.060 0.000 1.031 8 V HN 0.453 nan 8.190 nan 0.000 0.426 9 V N 5.661 125.560 119.914 -0.025 0.000 2.427 9 V HA 0.502 4.622 4.120 -0.000 0.000 0.286 9 V C -0.236 175.908 176.094 0.084 0.000 1.034 9 V CA -0.497 61.802 62.300 -0.003 0.000 0.893 9 V CB 1.576 33.354 31.823 -0.074 0.000 0.982 9 V HN 0.600 nan 8.190 nan 0.000 0.452 10 L N 5.430 126.762 121.223 0.181 0.000 2.287 10 L HA 0.561 4.900 4.340 -0.000 0.000 0.287 10 L C -0.583 176.493 176.870 0.344 0.000 1.022 10 L CA -0.577 54.454 54.840 0.318 0.000 0.814 10 L CB 1.820 44.132 42.059 0.423 0.000 1.217 10 L HN 0.379 nan 8.230 nan 0.000 0.420 11 V N 2.456 122.482 119.914 0.187 0.000 2.435 11 V HA 0.312 4.432 4.120 -0.000 0.000 0.290 11 V C -0.375 175.599 176.094 -0.201 0.000 1.030 11 V CA -0.741 61.575 62.300 0.025 0.000 0.881 11 V CB 1.787 33.604 31.823 -0.009 0.000 0.983 11 V HN 0.748 nan 8.190 nan 0.000 0.445 12 D N 5.073 125.285 120.400 -0.314 0.000 2.326 12 D HA 0.429 5.069 4.640 -0.000 0.000 0.248 12 D C -2.303 173.823 176.300 -0.290 0.000 1.001 12 D CA -2.502 51.132 54.000 -0.610 0.000 0.961 12 D CB 1.254 41.651 40.800 -0.671 0.000 1.183 12 D HN 0.151 nan 8.370 nan 0.000 0.502 13 P HA -0.035 nan 4.420 nan 0.000 0.231 13 P C 0.794 178.044 177.300 -0.084 0.000 1.154 13 P CA 0.963 63.996 63.100 -0.111 0.000 0.762 13 P CB 0.183 31.858 31.700 -0.043 0.000 0.790 14 R N -2.539 117.902 120.500 -0.099 0.000 2.146 14 R HA 0.315 4.655 4.340 -0.000 0.000 0.206 14 R C 1.665 177.929 176.300 -0.059 0.000 1.049 14 R CA 1.040 57.101 56.100 -0.065 0.000 1.029 14 R CB -0.148 30.119 30.300 -0.055 0.000 0.949 14 R HN 0.193 nan 8.270 nan 0.000 0.471 15 G N 0.624 109.379 108.800 -0.074 0.000 2.551 15 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.186 15 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.186 15 G C -0.090 174.764 174.900 -0.076 0.000 1.002 15 G CA -0.574 44.486 45.100 -0.066 0.000 0.723 15 G HN 0.109 nan 8.290 nan 0.000 0.481 16 K N 1.074 121.422 120.400 -0.088 0.000 2.414 16 K HA 0.426 4.746 4.320 -0.000 0.000 0.272 16 K C 0.226 176.720 176.600 -0.176 0.000 0.993 16 K CA 0.095 56.294 56.287 -0.147 0.000 0.964 16 K CB 0.262 32.662 32.500 -0.166 0.000 0.925 16 K HN 0.295 nan 8.250 nan 0.000 0.487 17 R N 2.396 122.739 120.500 -0.261 0.000 2.637 17 R HA 0.324 4.664 4.340 -0.000 0.000 0.291 17 R C -1.317 174.780 176.300 -0.338 0.000 0.963 17 R CA -0.696 55.298 56.100 -0.176 0.000 0.901 17 R CB 1.217 31.459 30.300 -0.097 0.000 1.160 17 R HN 0.468 nan 8.270 nan 0.000 0.457 18 Y N 1.836 122.200 120.300 0.107 0.000 2.346 18 Y HA 0.338 4.888 4.550 -0.000 0.000 0.332 18 Y C -0.433 175.500 175.900 0.055 0.000 0.985 18 Y CA -0.684 57.490 58.100 0.123 0.000 1.112 18 Y CB 1.623 40.206 38.460 0.206 0.000 1.170 18 Y HN 0.288 nan 8.280 nan 0.000 0.447 19 L N 6.082 127.423 121.223 0.197 0.000 2.265 19 L HA 0.659 4.999 4.340 -0.000 0.000 0.289 19 L C -1.373 175.602 176.870 0.175 0.000 1.033 19 L CA -0.493 54.422 54.840 0.125 0.000 0.814 19 L CB 0.237 42.368 42.059 0.120 0.000 1.203 19 L HN 0.591 nan 8.230 nan 0.000 0.423 20 I N 1.787 122.383 120.570 0.044 0.000 2.828 20 I HA 0.407 4.577 4.170 -0.000 0.000 0.302 20 I C -0.009 176.113 176.117 0.008 0.000 1.101 20 I CA -0.516 60.781 61.300 -0.005 0.000 1.031 20 I CB 2.126 39.934 38.000 -0.321 0.000 1.231 20 I HN 0.295 nan 8.210 nan 0.000 0.427 21 T N 3.254 117.839 114.554 0.051 0.000 2.761 21 T HA 0.519 4.869 4.350 -0.000 0.000 0.296 21 T C 0.253 174.937 174.700 -0.027 0.000 0.934 21 T CA -0.485 61.635 62.100 0.032 0.000 1.091 21 T CB 0.796 69.713 68.868 0.082 0.000 0.896 21 T HN 0.693 nan 8.240 nan 0.000 0.515 22 V N 3.543 123.436 119.914 -0.035 0.000 2.421 22 V HA 0.535 4.655 4.120 -0.000 0.000 0.271 22 V C 0.616 176.689 176.094 -0.036 0.000 1.031 22 V CA -0.272 61.996 62.300 -0.054 0.000 1.032 22 V CB -0.605 31.190 31.823 -0.047 0.000 1.009 22 V HN 1.010 nan 8.190 nan 0.000 0.477 23 S N 2.756 118.433 115.700 -0.039 0.000 2.579 23 S HA 0.815 5.285 4.470 -0.000 0.000 0.272 23 S C -0.259 174.330 174.600 -0.017 0.000 1.141 23 S CA -0.184 58.005 58.200 -0.019 0.000 0.843 23 S CB 1.436 64.636 63.200 0.000 0.000 1.122 23 S HN 1.836 nan 8.310 nan 0.000 0.468 24 K N 1.681 122.075 120.400 -0.010 0.000 2.294 24 K HA 0.583 4.903 4.320 -0.000 0.000 0.288 24 K C 0.260 176.864 176.600 0.005 0.000 1.072 24 K CA -0.077 56.205 56.287 -0.008 0.000 0.960 24 K CB -0.964 31.531 32.500 -0.008 0.000 1.043 24 K HN 0.989 nan 8.250 nan 0.000 0.455 25 R N 0.452 120.958 120.500 0.009 0.000 2.644 25 R HA 0.247 4.587 4.340 -0.000 0.000 0.257 25 R C -1.801 174.514 176.300 0.025 0.000 1.082 25 R CA -0.877 55.239 56.100 0.028 0.000 0.927 25 R CB 0.715 31.051 30.300 0.060 0.000 1.258 25 R HN 0.504 nan 8.270 nan 0.000 0.459 26 D N 2.820 123.216 120.400 -0.007 0.000 2.398 26 D HA -0.008 4.632 4.640 -0.000 0.000 0.250 26 D C -0.577 175.658 176.300 -0.108 0.000 1.287 26 D CA -0.068 53.889 54.000 -0.072 0.000 0.992 26 D CB -0.001 40.728 40.800 -0.118 0.000 1.071 26 D HN 0.427 nan 8.370 nan 0.000 0.514 27 F N 3.640 123.465 119.950 -0.207 0.000 2.502 27 F HA 0.057 4.584 4.527 -0.000 0.000 0.371 27 F C 0.880 176.531 175.800 -0.249 0.000 1.083 27 F CA -0.439 57.450 58.000 -0.186 0.000 1.174 27 F CB 0.303 39.191 39.000 -0.187 0.000 1.096 27 F HN 0.288 nan 8.300 nan 0.000 0.545 28 H N 4.970 123.654 119.070 -0.644 0.000 2.899 28 H HA 0.206 4.762 4.556 -0.000 0.000 0.303 28 H C 0.123 175.038 175.328 -0.688 0.000 1.042 28 H CA 0.477 56.214 56.048 -0.519 0.000 1.479 28 H CB 0.599 30.147 29.762 -0.357 0.000 1.493 28 H HN 0.676 nan 8.280 nan 0.000 0.534 29 T N -0.513 113.836 114.554 -0.340 0.000 2.841 29 T HA 0.015 4.365 4.350 -0.000 0.000 0.296 29 T C 0.883 175.514 174.700 -0.114 0.000 1.166 29 T CA -0.960 60.960 62.100 -0.301 0.000 1.007 29 T CB 1.837 70.467 68.868 -0.396 0.000 1.253 29 T HN 0.329 nan 8.240 nan 0.000 0.511 30 D N -0.275 120.112 120.400 -0.022 0.000 2.178 30 D HA -0.013 4.627 4.640 -0.000 0.000 0.201 30 D C 1.189 177.510 176.300 0.036 0.000 0.980 30 D CA 1.102 55.125 54.000 0.040 0.000 0.842 30 D CB -0.146 40.715 40.800 0.103 0.000 0.948 30 D HN 0.503 nan 8.370 nan 0.000 0.472 31 L N -0.611 120.642 121.223 0.049 0.000 2.741 31 L HA 0.434 4.774 4.340 -0.000 0.000 0.237 31 L C 0.786 177.651 176.870 -0.010 0.000 1.178 31 L CA -0.086 54.782 54.840 0.047 0.000 0.973 31 L CB 0.315 42.426 42.059 0.086 0.000 1.255 31 L HN 0.150 nan 8.230 nan 0.000 0.498 32 G N -0.467 108.267 108.800 -0.109 0.000 2.497 32 G HA2 0.027 3.987 3.960 -0.000 0.000 0.686 32 G HA3 0.027 3.987 3.960 -0.000 0.000 0.686 32 G C -0.423 174.165 174.900 -0.520 0.000 1.288 32 G CA -0.721 44.169 45.100 -0.350 0.000 0.899 32 G HN 0.121 nan 8.290 nan 0.000 0.608 33 I N -0.266 119.893 120.570 -0.684 0.000 2.845 33 I HA 0.690 4.860 4.170 -0.000 0.000 0.296 33 I C 2.533 178.416 176.117 -0.389 0.000 1.216 33 I CA 1.291 62.332 61.300 -0.431 0.000 1.438 33 I CB -0.434 37.452 38.000 -0.191 0.000 1.342 33 I HN 2.357 nan 8.210 nan 0.000 0.577 34 L N 3.606 124.663 121.223 -0.276 0.000 2.189 34 L HA 0.370 4.710 4.340 -0.000 0.000 0.199 34 L C 1.525 178.307 176.870 -0.145 0.000 1.074 34 L CA 1.154 55.846 54.840 -0.248 0.000 0.783 34 L CB -1.423 40.511 42.059 -0.208 0.000 0.955 34 L HN 0.975 nan 8.230 nan 0.000 0.460 35 K N -0.440 119.908 120.400 -0.087 0.000 5.910 35 K HA -0.125 4.195 4.320 -0.000 0.000 0.496 35 K C -0.072 176.493 176.600 -0.058 0.000 1.222 35 K CA 0.582 56.836 56.287 -0.055 0.000 1.422 35 K CB -1.718 30.755 32.500 -0.045 0.000 1.780 35 K HN 1.116 nan 8.250 nan 0.000 0.384 36 L N 1.278 122.469 121.223 -0.053 0.000 2.821 36 L HA 0.384 4.724 4.340 -0.000 0.000 0.239 36 L C 1.480 178.320 176.870 -0.050 0.000 1.391 36 L CA 1.449 56.246 54.840 -0.072 0.000 1.231 36 L CB -0.793 41.202 42.059 -0.106 0.000 1.598 36 L HN 0.779 nan 8.230 nan 0.000 0.428 37 E N -1.788 118.388 120.200 -0.040 0.000 2.434 37 E HA 0.041 4.391 4.350 -0.000 0.000 0.207 37 E C 1.674 178.255 176.600 -0.033 0.000 0.929 37 E CA 0.489 56.869 56.400 -0.032 0.000 1.001 37 E CB 0.019 29.705 29.700 -0.023 0.000 1.016 37 E HN 0.719 nan 8.360 nan 0.000 0.502 38 E N -0.330 119.850 120.200 -0.034 0.000 2.274 38 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 38 E C 2.245 178.824 176.600 -0.034 0.000 0.996 38 E CA 1.159 57.542 56.400 -0.029 0.000 0.840 38 E CB 0.184 29.870 29.700 -0.024 0.000 0.772 38 E HN 0.705 nan 8.360 nan 0.000 0.491 39 I N 0.965 121.509 120.570 -0.043 0.000 2.480 39 I HA 0.088 4.258 4.170 -0.000 0.000 0.251 39 I C 1.707 177.786 176.117 -0.062 0.000 1.124 39 I CA 0.259 61.530 61.300 -0.049 0.000 1.444 39 I CB -0.427 37.541 38.000 -0.053 0.000 1.098 39 I HN -0.021 nan 8.210 nan 0.000 0.428 40 I N 1.383 121.918 120.570 -0.057 0.000 2.683 40 I HA 0.370 4.540 4.170 -0.000 0.000 0.286 40 I C 1.501 177.579 176.117 -0.065 0.000 1.175 40 I CA 1.422 62.685 61.300 -0.061 0.000 1.429 40 I CB 0.424 38.395 38.000 -0.047 0.000 1.371 40 I HN 0.683 nan 8.210 nan 0.000 0.569 41 G N 5.612 114.364 108.800 -0.080 0.000 2.176 41 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.253 41 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.253 41 G C 0.637 175.480 174.900 -0.095 0.000 0.979 41 G CA -0.283 44.770 45.100 -0.079 0.000 0.641 41 G HN 0.574 nan 8.290 nan 0.000 0.530 42 R N 0.028 120.459 120.500 -0.115 0.000 2.531 42 R HA 0.506 4.846 4.340 -0.000 0.000 0.260 42 R C 0.055 176.230 176.300 -0.209 0.000 1.144 42 R CA -0.501 55.524 56.100 -0.126 0.000 1.171 42 R CB 0.230 30.472 30.300 -0.096 0.000 1.199 42 R HN 0.261 nan 8.270 nan 0.000 0.594 43 N N -0.368 118.216 118.700 -0.193 0.000 2.402 43 N HA 0.320 5.059 4.740 -0.000 0.000 0.294 43 N C -0.923 174.452 175.510 -0.224 0.000 1.203 43 N CA -0.500 52.389 53.050 -0.268 0.000 0.838 43 N CB 0.648 39.058 38.487 -0.128 0.000 1.306 43 N HN 0.153 nan 8.380 nan 0.000 0.510 44 F N 0.507 120.448 119.950 -0.014 0.000 2.484 44 F HA 0.324 4.851 4.527 -0.000 0.000 0.360 44 F C 1.772 177.566 175.800 -0.010 0.000 1.101 44 F CA 0.394 58.385 58.000 -0.015 0.000 1.251 44 F CB 0.156 39.144 39.000 -0.021 0.000 1.132 44 F HN 0.722 nan 8.300 nan 0.000 0.570 45 G N 0.353 109.269 108.800 0.194 0.000 2.195 45 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.224 45 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.224 45 G C 0.103 175.044 174.900 0.067 0.000 0.990 45 G CA 0.001 45.162 45.100 0.101 0.000 0.639 45 G HN 0.931 nan 8.290 nan 0.000 0.514 46 E N -0.121 120.115 120.200 0.061 0.000 2.376 46 E HA 0.900 5.250 4.350 -0.000 0.000 0.254 46 E C 0.313 176.944 176.600 0.052 0.000 1.213 46 E CA 0.411 56.833 56.400 0.037 0.000 0.945 46 E CB 0.890 nan 29.700 nan 0.000 1.057 46 E HN 2.098 nan 8.360 nan 0.000 0.479 47 A N -0.151 122.696 122.820 0.045 0.000 2.401 47 A HA 0.767 5.087 4.320 -0.000 0.000 0.310 47 A C -0.293 177.329 177.584 0.064 0.000 1.075 47 A CA -0.354 51.722 52.037 0.066 0.000 0.746 47 A CB 0.569 19.604 19.000 0.059 0.000 1.277 47 A HN 1.278 nan 8.150 nan 0.000 0.425 48 I N -1.290 119.338 120.570 0.097 0.000 2.689 48 I HA 0.666 4.836 4.170 -0.000 0.000 0.299 48 I C -0.639 175.552 176.117 0.122 0.000 1.059 48 I CA -0.914 60.432 61.300 0.078 0.000 1.055 48 I CB 2.293 40.317 38.000 0.039 0.000 1.243 48 I HN 0.504 nan 8.210 nan 0.000 0.425 49 K N 3.093 123.541 120.400 0.080 0.000 2.166 49 K HA 0.602 4.921 4.320 -0.000 0.000 0.245 49 K C -0.179 176.446 176.600 0.043 0.000 0.967 49 K CA -0.796 55.552 56.287 0.102 0.000 0.863 49 K CB 2.064 34.609 32.500 0.074 0.000 1.107 49 K HN 0.870 nan 8.250 nan 0.000 0.436 50 S N -0.325 115.409 115.700 0.056 0.000 2.647 50 S HA 0.115 4.585 4.470 -0.000 0.000 0.284 50 S C 1.198 175.796 174.600 -0.003 0.000 1.134 50 S CA -0.633 57.528 58.200 -0.065 0.000 1.027 50 S CB 0.175 63.302 63.200 -0.121 0.000 1.180 50 S HN 0.900 nan 8.310 nan 0.000 0.521 51 H N -2.122 116.956 119.070 0.014 0.000 2.548 51 H HA 0.264 4.820 4.556 -0.000 0.000 0.268 51 H C 1.312 176.662 175.328 0.037 0.000 0.975 51 H CA 0.574 56.630 56.048 0.013 0.000 1.195 51 H CB -0.258 29.498 29.762 -0.009 0.000 1.397 51 H HN 0.632 nan 8.280 nan 0.000 0.572 52 K N 1.227 121.774 120.400 0.245 0.000 2.410 52 K HA 0.402 4.721 4.320 -0.000 0.000 0.200 52 K C 1.629 178.321 176.600 0.155 0.000 1.023 52 K CA 0.482 56.917 56.287 0.247 0.000 1.149 52 K CB -0.406 32.264 32.500 0.283 0.000 0.859 52 K HN 0.648 nan 8.250 nan 0.000 0.514 53 G N -0.188 108.670 108.800 0.096 0.000 2.358 53 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.224 53 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.224 53 G C 0.470 175.359 174.900 -0.019 0.000 1.073 53 G CA 0.128 45.223 45.100 -0.008 0.000 0.635 53 G HN 0.689 nan 8.290 nan 0.000 0.509 54 H N 2.237 121.362 119.070 0.090 0.000 2.836 54 H HA 0.511 5.067 4.556 -0.000 0.000 0.368 54 H C 0.782 176.199 175.328 0.148 0.000 1.164 54 H CA 1.061 57.165 56.048 0.094 0.000 1.425 54 H CB 0.536 30.354 29.762 0.094 0.000 1.414 54 H HN 0.859 nan 8.280 nan 0.000 0.614 55 E N 2.633 122.958 120.200 0.208 0.000 2.191 55 E HA 0.490 4.840 4.350 -0.000 0.000 0.274 55 E C -1.301 175.368 176.600 0.116 0.000 0.948 55 E CA -0.684 55.823 56.400 0.178 0.000 0.802 55 E CB 1.209 30.961 29.700 0.086 0.000 1.137 55 E HN 0.468 nan 8.360 nan 0.000 0.397 56 F N 1.587 121.569 119.950 0.053 0.000 2.493 56 F HA 0.382 4.909 4.527 -0.000 0.000 0.329 56 F C 0.709 176.536 175.800 0.045 0.000 1.126 56 F CA -0.775 57.258 58.000 0.054 0.000 0.937 56 F CB 2.384 41.410 39.000 0.044 0.000 1.146 56 F HN 0.290 nan 8.300 nan 0.000 0.442 57 K N 4.467 124.955 120.400 0.147 0.000 2.143 57 K HA 0.539 4.859 4.320 -0.000 0.000 0.272 57 K C -0.714 175.968 176.600 0.135 0.000 1.001 57 K CA -0.601 55.753 56.287 0.111 0.000 0.915 57 K CB 1.815 34.347 32.500 0.054 0.000 1.047 57 K HN 0.542 nan 8.250 nan 0.000 0.458 58 I N 4.647 125.298 120.570 0.135 0.000 2.304 58 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 58 I C -0.283 175.968 176.117 0.223 0.000 1.018 58 I CA -0.390 61.015 61.300 0.176 0.000 1.260 58 I CB 0.483 38.582 38.000 0.164 0.000 1.390 58 I HN 0.266 nan 8.210 nan 0.000 0.475 59 L N 5.899 127.195 121.223 0.122 0.000 2.342 59 L HA 0.551 4.891 4.340 -0.000 0.000 0.271 59 L C 0.192 176.868 176.870 -0.324 0.000 1.008 59 L CA -0.930 53.868 54.840 -0.069 0.000 0.818 59 L CB 2.066 44.066 42.059 -0.099 0.000 1.296 59 L HN 0.581 nan 8.230 nan 0.000 0.427 60 R N 2.943 122.907 120.500 -0.893 0.000 2.401 60 R HA 0.239 4.579 4.340 -0.000 0.000 0.299 60 R C -2.345 173.666 176.300 -0.482 0.000 1.064 60 R CA -1.134 54.356 56.100 -1.017 0.000 1.000 60 R CB 0.651 30.153 30.300 -1.329 0.000 0.973 60 R HN 0.225 nan 8.270 nan 0.000 0.438 61 P HA 0.003 nan 4.420 nan 0.000 0.261 61 P C -0.853 176.261 177.300 -0.310 0.000 1.203 61 P CA 0.326 63.156 63.100 -0.451 0.000 0.767 61 P CB 0.511 31.851 31.700 -0.600 0.000 0.785 62 R N 2.604 122.941 120.500 -0.272 0.000 2.691 62 R HA 0.312 4.652 4.340 -0.000 0.000 0.259 62 R C 1.296 177.582 176.300 -0.024 0.000 1.048 62 R CA -1.062 54.969 56.100 -0.115 0.000 1.086 62 R CB 0.218 30.454 30.300 -0.107 0.000 1.166 62 R HN 0.319 nan 8.270 nan 0.000 0.526 63 I N 1.870 122.493 120.570 0.089 0.000 2.423 63 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 63 I C 1.986 178.183 176.117 0.132 0.000 1.151 63 I CA 1.398 62.808 61.300 0.182 0.000 1.421 63 I CB -0.118 37.951 38.000 0.114 0.000 1.079 63 I HN 0.531 nan 8.210 nan 0.000 0.431 64 V N -2.270 117.672 119.914 0.047 0.000 2.515 64 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 64 V C 2.035 178.126 176.094 -0.005 0.000 1.058 64 V CA 1.933 64.254 62.300 0.035 0.000 1.064 64 V CB -1.148 30.679 31.823 0.007 0.000 0.675 64 V HN 0.318 nan 8.190 nan 0.000 0.461 65 D N -0.072 120.269 120.400 -0.098 0.000 2.103 65 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 65 D C 2.150 178.370 176.300 -0.134 0.000 0.978 65 D CA 1.919 55.811 54.000 -0.180 0.000 0.829 65 D CB -0.375 40.212 40.800 -0.355 0.000 0.981 65 D HN 0.605 nan 8.370 nan 0.000 0.464 66 Y N 1.113 121.374 120.300 -0.064 0.000 2.207 66 Y HA -0.114 4.436 4.550 -0.000 0.000 0.287 66 Y C 2.541 178.527 175.900 0.144 0.000 1.156 66 Y CA 0.510 58.584 58.100 -0.043 0.000 1.182 66 Y CB -0.256 38.085 38.460 -0.199 0.000 0.979 66 Y HN -0.080 nan 8.280 nan 0.000 0.521 67 L N -0.760 120.604 121.223 0.236 0.000 2.313 67 L HA -0.138 4.201 4.340 -0.000 0.000 0.214 67 L C 1.419 178.354 176.870 0.108 0.000 1.119 67 L CA 0.860 55.803 54.840 0.172 0.000 0.809 67 L CB -0.274 41.874 42.059 0.149 0.000 0.933 67 L HN 0.167 nan 8.230 nan 0.000 0.449 68 D N -0.065 120.389 120.400 0.090 0.000 2.110 68 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 68 D C 1.894 178.235 176.300 0.069 0.000 0.975 68 D CA 0.947 54.975 54.000 0.047 0.000 0.839 68 D CB 0.241 41.048 40.800 0.011 0.000 0.996 68 D HN -0.020 nan 8.370 nan 0.000 0.464 69 K N 0.483 120.968 120.400 0.142 0.000 2.404 69 K HA 0.143 4.463 4.320 -0.000 0.000 0.194 69 K C 0.585 177.265 176.600 0.132 0.000 1.023 69 K CA -0.066 56.316 56.287 0.159 0.000 1.094 69 K CB -0.152 32.486 32.500 0.231 0.000 0.841 69 K HN 0.411 nan 8.250 nan 0.000 0.523 70 M N 0.076 119.785 119.600 0.180 0.000 2.245 70 M HA 0.199 4.679 4.480 -0.000 0.000 0.330 70 M C 0.344 176.579 176.300 -0.108 0.000 1.098 70 M CA -0.004 55.291 55.300 -0.008 0.000 1.172 70 M CB -0.107 32.613 32.600 0.201 0.000 1.467 70 M HN -0.158 nan 8.290 nan 0.000 0.454 71 K N 1.295 121.572 120.400 -0.205 0.000 2.361 71 K HA 0.422 4.742 4.320 -0.000 0.000 0.283 71 K C 0.653 177.194 176.600 -0.097 0.000 1.078 71 K CA 0.407 56.609 56.287 -0.142 0.000 1.041 71 K CB -0.863 31.541 32.500 -0.160 0.000 0.932 71 K HN 0.878 nan 8.250 nan 0.000 0.462 72 R N 2.145 122.596 120.500 -0.081 0.000 2.613 72 R HA 0.423 4.763 4.340 -0.000 0.000 0.361 72 R C 2.048 178.289 176.300 -0.099 0.000 1.072 72 R CA 0.776 56.823 56.100 -0.088 0.000 1.089 72 R CB -0.784 29.471 30.300 -0.074 0.000 1.343 72 R HN 1.234 nan 8.270 nan 0.000 0.571 73 G N 2.325 111.075 108.800 -0.084 0.000 3.017 73 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.232 73 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.232 73 G C -1.017 173.837 174.900 -0.076 0.000 1.165 73 G CA 1.041 46.105 45.100 -0.061 0.000 0.761 73 G HN 0.583 nan 8.290 nan 0.000 0.876 74 P HA 0.409 nan 4.420 nan 0.000 0.265 74 P C 0.066 177.288 177.300 -0.129 0.000 1.187 74 P CA 0.742 63.765 63.100 -0.128 0.000 0.766 74 P CB -0.351 31.134 31.700 -0.357 0.000 0.820 75 Q N 3.807 123.569 119.800 -0.063 0.000 2.262 75 Q HA 0.127 4.467 4.340 -0.000 0.000 0.298 75 Q C 0.772 176.703 176.000 -0.116 0.000 1.083 75 Q CA -0.006 55.761 55.803 -0.060 0.000 0.962 75 Q CB -0.684 28.062 28.738 0.013 0.000 1.104 75 Q HN 0.546 nan 8.270 nan 0.000 0.376 76 I N 0.109 120.564 120.570 -0.192 0.000 3.021 76 I HA 0.599 4.769 4.170 -0.000 0.000 0.303 76 I C 0.016 175.961 176.117 -0.286 0.000 1.044 76 I CA -0.798 60.349 61.300 -0.255 0.000 1.266 76 I CB 0.755 38.574 38.000 -0.302 0.000 1.447 76 I HN 0.350 nan 8.210 nan 0.000 0.593 77 V N 4.001 123.707 119.914 -0.345 0.000 2.555 77 V HA 0.168 4.287 4.120 -0.000 0.000 0.286 77 V C 0.649 176.519 176.094 -0.374 0.000 1.044 77 V CA -0.384 61.632 62.300 -0.473 0.000 1.026 77 V CB -0.022 31.438 31.823 -0.605 0.000 0.981 77 V HN 0.644 nan 8.190 nan 0.000 0.480 78 H N 6.611 125.490 119.070 -0.317 0.000 2.582 78 H HA 0.150 4.707 4.556 0.000 0.000 0.345 78 H C -1.377 173.772 175.328 -0.298 0.000 1.104 78 H CA -1.512 54.393 56.048 -0.239 0.000 1.390 78 H CB 1.694 31.355 29.762 -0.169 0.000 1.461 78 H HN 0.434 nan 8.280 nan 0.000 0.551 79 P HA -0.290 nan 4.420 nan 0.000 0.219 79 P C 1.350 178.477 177.300 -0.288 0.000 1.158 79 P CA 2.128 65.043 63.100 -0.308 0.000 0.895 79 P CB 0.182 31.796 31.700 -0.143 0.000 0.792 80 K N -0.699 119.612 120.400 -0.150 0.000 2.103 80 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 80 K C 1.529 178.037 176.600 -0.154 0.000 1.048 80 K CA 1.849 58.054 56.287 -0.137 0.000 0.930 80 K CB -0.791 31.641 32.500 -0.112 0.000 0.716 80 K HN 0.121 nan 8.250 nan 0.000 0.444 81 D N 1.382 121.690 120.400 -0.154 0.000 2.137 81 D HA -0.032 4.608 4.640 -0.000 0.000 0.202 81 D C 2.170 178.351 176.300 -0.198 0.000 0.970 81 D CA 1.289 55.216 54.000 -0.122 0.000 0.837 81 D CB -0.202 40.560 40.800 -0.063 0.000 0.981 81 D HN 0.376 nan 8.370 nan 0.000 0.475 82 A N 1.773 124.372 122.820 -0.369 0.000 1.917 82 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 82 A C 2.390 179.781 177.584 -0.323 0.000 1.182 82 A CA 2.461 54.188 52.037 -0.516 0.000 0.633 82 A CB -0.787 17.491 19.000 -1.202 0.000 0.819 82 A HN 0.248 nan 8.150 nan 0.000 0.448 83 A N -0.519 122.122 122.820 -0.299 0.000 1.883 83 A HA -0.098 4.221 4.320 -0.000 0.000 0.217 83 A C 2.081 179.609 177.584 -0.094 0.000 1.186 83 A CA 1.760 53.751 52.037 -0.078 0.000 0.624 83 A CB -0.510 18.439 19.000 -0.086 0.000 0.822 83 A HN 0.416 nan 8.150 nan 0.000 0.444 84 L N -0.669 120.467 121.223 -0.144 0.000 2.156 84 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 84 L C 2.483 179.333 176.870 -0.034 0.000 1.095 84 L CA 1.259 55.953 54.840 -0.243 0.000 0.770 84 L CB -1.161 40.763 42.059 -0.225 0.000 0.914 84 L HN 0.407 nan 8.230 nan 0.000 0.439 85 I N -0.741 119.894 120.570 0.109 0.000 2.127 85 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 85 I C 2.552 178.718 176.117 0.082 0.000 1.075 85 I CA 1.075 62.494 61.300 0.199 0.000 1.334 85 I CB -0.345 37.652 38.000 -0.004 0.000 1.040 85 I HN -0.013 nan 8.210 nan 0.000 0.405 86 V N 0.991 120.921 119.914 0.027 0.000 2.252 86 V HA -0.372 3.748 4.120 -0.000 0.000 0.249 86 V C 2.687 178.739 176.094 -0.070 0.000 1.056 86 V CA 2.257 64.557 62.300 -0.001 0.000 1.022 86 V CB -1.144 30.743 31.823 0.106 0.000 0.641 86 V HN 0.543 nan 8.190 nan 0.000 0.445 87 A N -1.065 121.690 122.820 -0.109 0.000 1.865 87 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 87 A C 2.094 179.612 177.584 -0.110 0.000 1.191 87 A CA 2.128 54.072 52.037 -0.154 0.000 0.623 87 A CB -0.752 18.063 19.000 -0.307 0.000 0.826 87 A HN 0.569 nan 8.150 nan 0.000 0.444 88 Y N -0.854 119.254 120.300 -0.319 0.000 2.475 88 Y HA 0.274 4.824 4.550 -0.000 0.000 0.289 88 Y C 2.680 178.094 175.900 -0.809 0.000 1.121 88 Y CA -0.100 57.620 58.100 -0.633 0.000 1.257 88 Y CB -0.782 36.987 38.460 -1.151 0.000 1.026 88 Y HN 0.340 nan 8.280 nan 0.000 0.555 89 A N -0.620 121.912 122.820 -0.481 0.000 2.132 89 A HA 0.380 4.700 4.320 -0.000 0.000 0.213 89 A C 1.860 179.098 177.584 -0.577 0.000 1.154 89 A CA 0.716 52.200 52.037 -0.922 0.000 0.753 89 A CB -0.838 17.853 19.000 -0.514 0.000 0.826 89 A HN 0.456 nan 8.150 nan 0.000 0.469 90 G N 0.159 108.794 108.800 -0.274 0.000 2.324 90 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.292 90 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.292 90 G C -0.072 174.824 174.900 -0.008 0.000 1.079 90 G CA 0.215 45.270 45.100 -0.075 0.000 1.026 90 G HN 0.517 nan 8.290 nan 0.000 0.506 91 I N 1.001 121.511 120.570 -0.100 0.000 2.517 91 I HA 0.264 4.434 4.170 -0.000 0.000 0.285 91 I C 0.661 176.808 176.117 0.049 0.000 1.106 91 I CA 0.394 61.681 61.300 -0.021 0.000 1.402 91 I CB 0.783 38.715 38.000 -0.113 0.000 1.399 91 I HN 0.209 nan 8.210 nan 0.000 0.535 92 S N 6.943 122.713 115.700 0.117 0.000 2.568 92 S HA 0.454 4.924 4.470 -0.000 0.000 0.293 92 S C -2.494 172.139 174.600 0.054 0.000 1.089 92 S CA -1.428 56.814 58.200 0.069 0.000 0.945 92 S CB 1.910 65.161 63.200 0.085 0.000 1.077 92 S HN 0.339 nan 8.310 nan 0.000 0.485 93 P HA 0.090 nan 4.420 nan 0.000 0.259 93 P C 0.913 178.229 177.300 0.026 0.000 1.155 93 P CA 1.608 64.711 63.100 0.005 0.000 0.759 93 P CB -0.077 31.621 31.700 -0.004 0.000 0.753 94 G N 1.823 110.637 108.800 0.024 0.000 2.175 94 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 94 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 94 G C 0.015 174.955 174.900 0.066 0.000 0.982 94 G CA -0.346 44.773 45.100 0.033 0.000 0.641 94 G HN 0.482 nan 8.290 nan 0.000 0.527 95 D N -0.345 120.112 120.400 0.096 0.000 2.372 95 D HA 0.467 5.107 4.640 -0.000 0.000 0.243 95 D C -0.079 176.352 176.300 0.218 0.000 1.121 95 D CA -0.048 54.039 54.000 0.144 0.000 0.898 95 D CB 0.554 41.471 40.800 0.195 0.000 1.202 95 D HN 0.010 nan 8.370 nan 0.000 0.428 96 F N 2.837 122.794 119.950 0.012 0.000 2.361 96 F HA 0.416 4.943 4.527 -0.000 0.000 0.364 96 F C -0.605 175.222 175.800 0.044 0.000 1.120 96 F CA -1.220 56.794 58.000 0.023 0.000 1.102 96 F CB 0.012 39.020 39.000 0.014 0.000 1.183 96 F HN 0.146 nan 8.300 nan 0.000 0.476 97 I N 6.970 127.582 120.570 0.070 0.000 2.389 97 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 97 I C -0.816 175.219 176.117 -0.137 0.000 0.999 97 I CA -1.034 60.246 61.300 -0.034 0.000 1.129 97 I CB 1.836 39.900 38.000 0.106 0.000 1.288 97 I HN 0.132 nan 8.210 nan 0.000 0.444 98 V N 6.021 125.819 119.914 -0.193 0.000 2.432 98 V HA 0.293 4.413 4.120 -0.000 0.000 0.275 98 V C -0.122 175.979 176.094 0.011 0.000 1.043 98 V CA -0.276 61.984 62.300 -0.066 0.000 0.925 98 V CB 1.412 33.191 31.823 -0.073 0.000 0.985 98 V HN 0.856 nan 8.190 nan 0.000 0.466 99 E N 4.568 124.810 120.200 0.070 0.000 2.293 99 E HA 0.841 5.191 4.350 -0.000 0.000 0.270 99 E C -0.956 175.698 176.600 0.090 0.000 0.879 99 E CA -0.737 55.690 56.400 0.045 0.000 0.756 99 E CB 2.147 31.862 29.700 0.025 0.000 1.208 99 E HN 0.732 nan 8.360 nan 0.000 0.428 100 A N 1.947 124.784 122.820 0.029 0.000 2.386 100 A HA 0.837 5.157 4.320 -0.000 0.000 0.311 100 A C 0.337 177.930 177.584 0.015 0.000 1.068 100 A CA -0.496 51.564 52.037 0.037 0.000 0.743 100 A CB 1.004 19.973 19.000 -0.052 0.000 1.258 100 A HN 1.780 nan 8.150 nan 0.000 0.429 101 G N 0.790 109.614 108.800 0.040 0.000 2.884 101 G HA2 0.063 4.023 3.960 -0.000 0.000 0.261 101 G HA3 0.063 4.023 3.960 -0.000 0.000 0.261 101 G C 0.416 175.338 174.900 0.037 0.000 1.025 101 G CA 0.128 45.255 45.100 0.045 0.000 1.228 101 G HN 1.826 nan 8.290 nan 0.000 0.558 102 V N 2.715 122.667 119.914 0.064 0.000 2.667 102 V HA 0.326 4.446 4.120 -0.000 0.000 0.252 102 V C 2.638 178.728 176.094 -0.007 0.000 1.065 102 V CA 3.219 65.548 62.300 0.048 0.000 1.083 102 V CB -0.705 31.169 31.823 0.086 0.000 0.692 102 V HN 2.654 nan 8.190 nan 0.000 0.468 103 G N 0.465 109.254 108.800 -0.019 0.000 2.665 103 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.326 103 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.326 103 G C 1.039 175.754 174.900 -0.308 0.000 1.231 103 G CA 0.954 45.928 45.100 -0.209 0.000 0.992 103 G HN 0.860 nan 8.290 nan 0.000 0.549 104 S N 1.009 116.539 115.700 -0.284 0.000 2.535 104 S HA 0.420 4.890 4.470 -0.000 0.000 0.214 104 S C 1.856 176.409 174.600 -0.078 0.000 0.980 104 S CA 1.270 59.341 58.200 -0.215 0.000 0.907 104 S CB 0.742 63.810 63.200 -0.221 0.000 0.790 104 S HN 2.524 nan 8.310 nan 0.000 0.510 105 G N 1.032 109.804 108.800 -0.047 0.000 2.179 105 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 105 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 105 G C 0.903 175.818 174.900 0.024 0.000 0.990 105 G CA 0.249 45.359 45.100 0.017 0.000 0.646 105 G HN 0.631 nan 8.290 nan 0.000 0.517 106 A N 0.080 122.887 122.820 -0.021 0.000 1.845 106 A HA 0.261 4.581 4.320 -0.000 0.000 0.215 106 A C 2.353 179.940 177.584 0.004 0.000 1.195 106 A CA 2.357 54.386 52.037 -0.014 0.000 0.616 106 A CB -0.415 18.530 19.000 -0.091 0.000 0.832 106 A HN 1.321 nan 8.150 nan 0.000 0.443 107 L N -0.268 120.922 121.223 -0.056 0.000 2.131 107 L HA -0.082 4.257 4.340 -0.000 0.000 0.210 107 L C 2.340 179.232 176.870 0.036 0.000 1.092 107 L CA 2.715 57.526 54.840 -0.048 0.000 0.759 107 L CB -0.987 40.996 42.059 -0.128 0.000 0.903 107 L HN 0.373 nan 8.230 nan 0.000 0.435 108 T N -0.248 114.325 114.554 0.031 0.000 2.777 108 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 108 T C 1.942 176.667 174.700 0.042 0.000 1.040 108 T CA 1.545 63.671 62.100 0.043 0.000 1.141 108 T CB -0.216 68.686 68.868 0.058 0.000 0.868 108 T HN 0.273 nan 8.240 nan 0.000 0.444 109 L N -0.067 121.215 121.223 0.098 0.000 1.955 109 L HA -0.091 4.249 4.340 -0.000 0.000 0.213 109 L C 2.273 179.181 176.870 0.062 0.000 1.072 109 L CA 1.772 56.704 54.840 0.154 0.000 0.755 109 L CB -0.676 41.525 42.059 0.238 0.000 0.888 109 L HN 0.223 nan 8.230 nan 0.000 0.432 110 F N 0.569 120.505 119.950 -0.024 0.000 2.120 110 F HA -0.290 4.237 4.527 -0.000 0.000 0.300 110 F C 2.288 178.023 175.800 -0.108 0.000 1.095 110 F CA 1.654 59.623 58.000 -0.051 0.000 1.249 110 F CB -0.108 38.861 39.000 -0.051 0.000 0.995 110 F HN -0.077 nan 8.300 nan 0.000 0.480 111 L N -0.557 120.715 121.223 0.082 0.000 2.109 111 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 111 L C 2.772 179.529 176.870 -0.189 0.000 1.086 111 L CA 0.985 55.812 54.840 -0.022 0.000 0.760 111 L CB -1.084 40.998 42.059 0.038 0.000 0.910 111 L HN 0.214 nan 8.230 nan 0.000 0.437 112 A N -0.039 122.603 122.820 -0.297 0.000 1.933 112 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 112 A C 2.141 179.259 177.584 -0.776 0.000 1.175 112 A CA 1.895 53.615 52.037 -0.529 0.000 0.628 112 A CB -0.808 17.771 19.000 -0.702 0.000 0.814 112 A HN 0.513 nan 8.150 nan 0.000 0.444 113 N N -0.074 118.142 118.700 -0.807 0.000 2.149 113 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 113 N C 1.561 176.864 175.510 -0.346 0.000 1.019 113 N CA 1.622 54.349 53.050 -0.539 0.000 0.857 113 N CB -0.109 38.194 38.487 -0.305 0.000 0.997 113 N HN 0.376 nan 8.380 nan 0.000 0.426 114 I N 1.346 121.710 120.570 -0.342 0.000 2.333 114 I HA -0.143 4.027 4.170 -0.000 0.000 0.246 114 I C 2.441 178.474 176.117 -0.140 0.000 1.106 114 I CA 0.750 61.907 61.300 -0.238 0.000 1.411 114 I CB -1.270 36.590 38.000 -0.233 0.000 1.082 114 I HN 0.058 nan 8.210 nan 0.000 0.420 115 V N -0.499 119.338 119.914 -0.128 0.000 3.141 115 V HA 0.330 4.450 4.120 -0.000 0.000 0.265 115 V C 1.199 177.253 176.094 -0.067 0.000 1.126 115 V CA 0.364 62.631 62.300 -0.055 0.000 1.141 115 V CB -1.507 30.312 31.823 -0.006 0.000 0.743 115 V HN 0.516 nan 8.190 nan 0.000 0.492 116 G N 0.262 108.989 108.800 -0.121 0.000 2.855 116 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.352 116 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.352 116 G C -1.222 173.643 174.900 -0.060 0.000 1.415 116 G CA -0.158 44.890 45.100 -0.086 0.000 0.871 116 G HN 0.358 nan 8.290 nan 0.000 0.543 117 P HA 0.029 nan 4.420 nan 0.000 0.217 117 P C 1.724 179.021 177.300 -0.006 0.000 1.148 117 P CA 3.131 66.233 63.100 0.002 0.000 0.834 117 P CB -0.052 31.654 31.700 0.011 0.000 0.783 118 E N -0.310 119.883 120.200 -0.011 0.000 2.474 118 E HA 0.287 4.637 4.350 -0.000 0.000 0.195 118 E C 1.126 177.718 176.600 -0.013 0.000 1.039 118 E CA 0.342 56.734 56.400 -0.013 0.000 0.881 118 E CB -0.664 29.030 29.700 -0.011 0.000 0.970 118 E HN 0.298 nan 8.360 nan 0.000 0.486 119 G N 0.215 109.011 108.800 -0.006 0.000 2.504 119 G HA2 0.540 4.500 3.960 -0.000 0.000 0.288 119 G HA3 0.540 4.500 3.960 -0.000 0.000 0.288 119 G C -0.088 174.832 174.900 0.033 0.000 1.182 119 G CA -0.550 44.564 45.100 0.023 0.000 0.894 119 G HN 0.153 nan 8.290 nan 0.000 0.521 120 R N -0.347 120.224 120.500 0.118 0.000 2.561 120 R HA 0.452 4.792 4.340 -0.000 0.000 0.297 120 R C -1.424 175.062 176.300 0.310 0.000 0.969 120 R CA -0.690 55.511 56.100 0.168 0.000 0.879 120 R CB 2.157 32.472 30.300 0.025 0.000 1.178 120 R HN 0.295 nan 8.270 nan 0.000 0.445 121 V N 3.113 123.148 119.914 0.202 0.000 2.378 121 V HA 0.309 4.429 4.120 -0.000 0.000 0.288 121 V C 0.006 176.210 176.094 0.183 0.000 1.016 121 V CA -0.898 61.506 62.300 0.173 0.000 0.840 121 V CB 1.915 33.788 31.823 0.083 0.000 0.994 121 V HN 0.402 nan 8.190 nan 0.000 0.431 122 V N 3.957 123.983 119.914 0.187 0.000 2.333 122 V HA 0.346 4.466 4.120 -0.000 0.000 0.274 122 V C 0.464 176.617 176.094 0.098 0.000 1.028 122 V CA -0.008 62.369 62.300 0.128 0.000 0.851 122 V CB 1.416 33.330 31.823 0.152 0.000 1.000 122 V HN 0.873 nan 8.190 nan 0.000 0.456 123 S N 4.684 120.420 115.700 0.059 0.000 2.429 123 S HA 0.595 5.064 4.470 -0.000 0.000 0.302 123 S C -0.633 173.971 174.600 0.007 0.000 1.115 123 S CA -0.324 57.925 58.200 0.082 0.000 1.095 123 S CB 0.383 63.638 63.200 0.092 0.000 0.987 123 S HN 0.553 nan 8.310 nan 0.000 0.474 124 Y N 2.051 122.354 120.300 0.005 0.000 2.301 124 Y HA 0.525 5.075 4.550 -0.000 0.000 0.325 124 Y C 0.631 176.528 175.900 -0.006 0.000 1.203 124 Y CA -0.210 57.882 58.100 -0.012 0.000 1.255 124 Y CB 0.996 39.431 38.460 -0.042 0.000 1.232 124 Y HN 0.541 nan 8.280 nan 0.000 0.501 125 E N 1.927 122.203 120.200 0.128 0.000 2.375 125 E HA 0.317 4.667 4.350 -0.000 0.000 0.280 125 E C -0.701 175.938 176.600 0.065 0.000 0.972 125 E CA -0.503 55.956 56.400 0.097 0.000 0.782 125 E CB 0.986 30.750 29.700 0.106 0.000 1.229 125 E HN 0.542 nan 8.360 nan 0.000 0.439 126 I N -0.254 120.344 120.570 0.048 0.000 4.082 126 I HA 0.538 4.708 4.170 -0.000 0.000 0.337 126 I C 0.611 176.726 176.117 -0.004 0.000 1.352 126 I CA -0.407 60.904 61.300 0.019 0.000 1.097 126 I CB 0.515 38.517 38.000 0.004 0.000 1.048 126 I HN 0.111 nan 8.210 nan 0.000 0.393 127 R N 2.060 122.560 120.500 0.001 0.000 2.288 127 R HA 0.275 4.615 4.340 -0.000 0.000 0.326 127 R C 0.867 177.153 176.300 -0.023 0.000 0.959 127 R CA -0.273 55.778 56.100 -0.082 0.000 0.834 127 R CB 0.869 31.009 30.300 -0.266 0.000 1.157 127 R HN 0.161 nan 8.270 nan 0.000 0.470 128 E N 2.199 122.378 120.200 -0.034 0.000 2.033 128 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 128 E C 0.839 177.466 176.600 0.045 0.000 1.011 128 E CA 2.130 58.532 56.400 0.003 0.000 0.815 128 E CB 0.178 29.870 29.700 -0.013 0.000 0.755 128 E HN 0.789 nan 8.360 nan 0.000 0.451 129 D N -0.028 120.381 120.400 0.016 0.000 2.218 129 D HA -0.200 4.440 4.640 -0.000 0.000 0.204 129 D C 1.916 178.373 176.300 0.262 0.000 0.976 129 D CA 1.082 55.134 54.000 0.087 0.000 0.853 129 D CB -0.806 40.014 40.800 0.034 0.000 0.939 129 D HN 0.316 nan 8.370 nan 0.000 0.481 130 F N 1.277 121.242 119.950 0.024 0.000 2.128 130 F HA -0.021 4.506 4.527 -0.000 0.000 0.295 130 F C 2.990 178.818 175.800 0.047 0.000 1.100 130 F CA 0.549 58.567 58.000 0.030 0.000 1.260 130 F CB -0.014 39.001 39.000 0.025 0.000 1.009 130 F HN 0.032 nan 8.300 nan 0.000 0.476 131 A N 0.361 123.329 122.820 0.246 0.000 1.902 131 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 131 A C 2.091 179.780 177.584 0.174 0.000 1.181 131 A CA 1.564 53.700 52.037 0.165 0.000 0.623 131 A CB -0.575 18.481 19.000 0.094 0.000 0.818 131 A HN 0.266 nan 8.150 nan 0.000 0.443 132 K N -0.893 119.599 120.400 0.153 0.000 2.057 132 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 132 K C 2.005 178.705 176.600 0.167 0.000 1.050 132 K CA 1.370 57.750 56.287 0.155 0.000 0.935 132 K CB -0.318 32.247 32.500 0.108 0.000 0.715 132 K HN 0.515 nan 8.250 nan 0.000 0.439 133 L N 0.477 121.785 121.223 0.141 0.000 2.093 133 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 133 L C 2.267 179.185 176.870 0.081 0.000 1.085 133 L CA 1.236 56.130 54.840 0.090 0.000 0.755 133 L CB -0.224 41.879 42.059 0.074 0.000 0.904 133 L HN 0.093 nan 8.230 nan 0.000 0.435 134 A N -0.423 122.466 122.820 0.115 0.000 1.873 134 A HA -0.277 4.042 4.320 -0.000 0.000 0.215 134 A C 2.224 179.912 177.584 0.172 0.000 1.186 134 A CA 1.577 53.684 52.037 0.116 0.000 0.616 134 A CB -1.363 17.712 19.000 0.125 0.000 0.823 134 A HN 0.792 nan 8.150 nan 0.000 0.442 135 W N 0.582 121.907 121.300 0.041 0.000 2.374 135 W HA -0.140 4.520 4.660 -0.000 0.000 0.288 135 W C 1.621 178.172 176.519 0.052 0.000 1.218 135 W CA 1.926 59.297 57.345 0.044 0.000 1.245 135 W CB 0.051 29.531 29.460 0.033 0.000 1.126 135 W HN 0.430 nan 8.180 nan 0.000 0.545 136 E N 0.395 120.643 120.200 0.080 0.000 2.216 136 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 136 E C 1.769 178.350 176.600 -0.032 0.000 0.988 136 E CA 0.986 57.382 56.400 -0.007 0.000 0.834 136 E CB -0.451 29.273 29.700 0.041 0.000 0.772 136 E HN 0.081 nan 8.360 nan 0.000 0.479 137 N N -0.000 118.699 118.700 -0.001 0.000 2.171 137 N HA -0.094 4.646 4.740 -0.000 0.000 0.184 137 N C 1.957 177.520 175.510 0.087 0.000 1.021 137 N CA 1.225 54.328 53.050 0.089 0.000 0.854 137 N CB -0.151 38.383 38.487 0.078 0.000 0.994 137 N HN 0.390 nan 8.380 nan 0.000 0.426 138 I N -0.795 119.727 120.570 -0.079 0.000 2.439 138 I HA -0.068 4.101 4.170 -0.000 0.000 0.251 138 I C 1.848 177.754 176.117 -0.352 0.000 1.139 138 I CA 1.316 62.516 61.300 -0.167 0.000 1.438 138 I CB -0.049 37.871 38.000 -0.133 0.000 1.085 138 I HN -0.140 nan 8.210 nan 0.000 0.427 139 K N 0.172 120.298 120.400 -0.458 0.000 2.057 139 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 139 K C 1.868 178.339 176.600 -0.215 0.000 1.050 139 K CA 1.900 57.939 56.287 -0.412 0.000 0.935 139 K CB -0.439 31.804 32.500 -0.428 0.000 0.715 139 K HN 0.577 nan 8.250 nan 0.000 0.439 140 W N 1.309 122.432 121.300 -0.295 0.000 2.374 140 W HA -0.142 4.518 4.660 -0.000 0.000 0.288 140 W C 1.714 178.041 176.519 -0.320 0.000 1.218 140 W CA 1.728 58.949 57.345 -0.206 0.000 1.245 140 W CB -0.131 29.262 29.460 -0.112 0.000 1.126 140 W HN 0.004 nan 8.180 nan 0.000 0.545 141 A N -0.333 122.090 122.820 -0.662 0.000 2.218 141 A HA 0.424 4.744 4.320 -0.000 0.000 0.209 141 A C 1.781 178.492 177.584 -1.455 0.000 1.168 141 A CA 1.026 52.140 52.037 -1.539 0.000 0.804 141 A CB -0.838 17.371 19.000 -1.318 0.000 0.834 141 A HN 0.915 nan 8.150 nan 0.000 0.482 142 G N -1.805 106.468 108.800 -0.878 0.000 2.141 142 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.231 142 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.231 142 G C 0.346 174.946 174.900 -0.499 0.000 0.984 142 G CA 0.238 44.950 45.100 -0.646 0.000 0.660 142 G HN 0.500 nan 8.290 nan 0.000 0.525 143 F N 0.731 120.507 119.950 -0.290 0.000 2.660 143 F HA 0.199 4.726 4.527 -0.000 0.000 0.302 143 F C 2.003 177.686 175.800 -0.194 0.000 1.103 143 F CA 0.150 58.023 58.000 -0.211 0.000 1.340 143 F CB 0.310 39.198 39.000 -0.186 0.000 1.048 143 F HN 0.296 nan 8.300 nan 0.000 0.551 144 D N 1.649 121.966 120.400 -0.139 0.000 2.172 144 D HA -0.306 4.334 4.640 -0.000 0.000 0.196 144 D C 1.820 178.169 176.300 0.082 0.000 0.999 144 D CA 2.198 56.107 54.000 -0.151 0.000 0.856 144 D CB -0.096 40.603 40.800 -0.168 0.000 0.934 144 D HN 0.375 nan 8.370 nan 0.000 0.453 145 D N 0.063 120.503 120.400 0.066 0.000 2.178 145 D HA -0.248 4.392 4.640 -0.000 0.000 0.201 145 D C 1.930 178.284 176.300 0.091 0.000 0.980 145 D CA 1.651 55.699 54.000 0.080 0.000 0.842 145 D CB -0.617 40.217 40.800 0.056 0.000 0.948 145 D HN 0.637 nan 8.370 nan 0.000 0.472 146 R N -0.172 120.389 120.500 0.101 0.000 2.446 146 R HA 0.332 4.671 4.340 -0.000 0.000 0.254 146 R C -0.363 175.998 176.300 0.101 0.000 0.918 146 R CA -0.254 55.888 56.100 0.070 0.000 1.069 146 R CB 0.523 30.829 30.300 0.009 0.000 1.194 146 R HN 0.013 nan 8.270 nan 0.000 0.534 147 V N 1.587 121.600 119.914 0.166 0.000 2.555 147 V HA 0.430 4.550 4.120 -0.000 0.000 0.302 147 V C -0.480 175.837 176.094 0.372 0.000 1.038 147 V CA -0.565 61.873 62.300 0.231 0.000 0.887 147 V CB 1.907 33.861 31.823 0.218 0.000 0.991 147 V HN 0.151 nan 8.190 nan 0.000 0.434 148 T N 5.493 120.194 114.554 0.245 0.000 2.848 148 T HA 0.640 4.990 4.350 -0.000 0.000 0.285 148 T C -0.396 174.331 174.700 0.044 0.000 0.995 148 T CA -0.242 61.930 62.100 0.120 0.000 0.970 148 T CB 1.233 70.112 68.868 0.018 0.000 0.976 148 T HN 0.402 nan 8.240 nan 0.000 0.441 149 I N 2.917 123.454 120.570 -0.054 0.000 2.359 149 I HA 0.407 4.577 4.170 -0.000 0.000 0.294 149 I C 0.261 176.257 176.117 -0.201 0.000 0.987 149 I CA -0.776 60.477 61.300 -0.078 0.000 1.225 149 I CB 1.245 39.256 38.000 0.018 0.000 1.366 149 I HN 0.307 nan 8.210 nan 0.000 0.466 150 K N 5.970 126.213 120.400 -0.261 0.000 2.339 150 K HA 0.346 4.666 4.320 -0.000 0.000 0.264 150 K C -0.669 175.816 176.600 -0.192 0.000 0.986 150 K CA -0.839 55.260 56.287 -0.313 0.000 0.866 150 K CB 1.976 34.111 32.500 -0.609 0.000 1.103 150 K HN 0.408 nan 8.250 nan 0.000 0.441 151 L N 4.759 125.911 121.223 -0.118 0.000 2.451 151 L HA 0.089 4.429 4.340 -0.000 0.000 0.272 151 L C -0.487 176.370 176.870 -0.022 0.000 1.258 151 L CA 1.015 55.825 54.840 -0.050 0.000 1.132 151 L CB -0.578 41.453 42.059 -0.046 0.000 1.361 151 L HN 0.502 nan 8.230 nan 0.000 0.438 152 K N 1.997 122.414 120.400 0.027 0.000 2.572 152 K HA 0.184 4.504 4.320 -0.000 0.000 0.263 152 K C -1.529 175.182 176.600 0.185 0.000 0.932 152 K CA -0.784 55.562 56.287 0.098 0.000 0.838 152 K CB 1.380 33.947 32.500 0.111 0.000 1.366 152 K HN 0.168 nan 8.250 nan 0.000 0.425 153 D N 4.343 124.805 120.400 0.103 0.000 2.343 153 D HA 0.077 4.717 4.640 -0.000 0.000 0.255 153 D C 0.896 177.171 176.300 -0.041 0.000 1.187 153 D CA 0.004 54.013 54.000 0.015 0.000 0.875 153 D CB 0.985 41.800 40.800 0.024 0.000 1.136 153 D HN 0.608 nan 8.370 nan 0.000 0.469 154 I N 4.241 124.672 120.570 -0.233 0.000 2.830 154 I HA -0.229 3.941 4.170 -0.000 0.000 0.263 154 I C 1.190 177.227 176.117 -0.134 0.000 1.230 154 I CA 0.638 61.678 61.300 -0.433 0.000 1.480 154 I CB 0.094 37.724 38.000 -0.617 0.000 1.095 154 I HN 0.532 nan 8.210 nan 0.000 0.455 155 Y N 0.573 120.878 120.300 0.009 0.000 2.293 155 Y HA -0.209 4.341 4.550 -0.000 0.000 0.291 155 Y C 2.500 178.491 175.900 0.152 0.000 1.137 155 Y CA 0.646 58.794 58.100 0.081 0.000 1.202 155 Y CB -0.154 38.335 38.460 0.048 0.000 0.990 155 Y HN 0.202 nan 8.280 nan 0.000 0.537 156 E N 0.088 120.411 120.200 0.205 0.000 2.106 156 E HA 0.034 4.384 4.350 -0.000 0.000 0.192 156 E C 0.892 177.471 176.600 -0.036 0.000 0.984 156 E CA 0.913 57.388 56.400 0.125 0.000 0.806 156 E CB 0.011 29.755 29.700 0.073 0.000 0.750 156 E HN 0.471 nan 8.360 nan 0.000 0.458 157 G N -0.034 108.620 108.800 -0.243 0.000 2.328 157 G HA2 0.269 4.229 3.960 -0.000 0.000 0.299 157 G HA3 0.269 4.229 3.960 -0.000 0.000 0.299 157 G C -1.572 173.064 174.900 -0.440 0.000 1.435 157 G CA -0.977 43.687 45.100 -0.726 0.000 0.865 157 G HN 0.004 nan 8.290 nan 0.000 0.601 158 I N 0.894 121.221 120.570 -0.406 0.000 2.355 158 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 158 I C 1.233 177.337 176.117 -0.022 0.000 0.999 158 I CA -0.486 60.717 61.300 -0.162 0.000 1.163 158 I CB 1.913 39.848 38.000 -0.108 0.000 1.316 158 I HN 0.858 nan 8.210 nan 0.000 0.454 159 E N 4.501 124.762 120.200 0.102 0.000 2.047 159 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 159 E C 0.249 176.914 176.600 0.107 0.000 0.987 159 E CA 1.284 57.743 56.400 0.099 0.000 0.799 159 E CB 0.275 30.052 29.700 0.128 0.000 0.752 159 E HN 0.561 nan 8.360 nan 0.000 0.449 160 E N 1.006 121.297 120.200 0.152 0.000 2.422 160 E HA 0.117 4.467 4.350 -0.000 0.000 0.260 160 E C -0.077 176.606 176.600 0.137 0.000 1.108 160 E CA 0.443 56.959 56.400 0.193 0.000 0.943 160 E CB 0.500 30.348 29.700 0.245 0.000 0.961 160 E HN 0.357 nan 8.360 nan 0.000 0.443 161 E N -0.039 120.275 120.200 0.189 0.000 2.429 161 E HA 0.422 4.771 4.350 -0.000 0.000 0.276 161 E C -0.967 175.738 176.600 0.176 0.000 0.953 161 E CA -1.150 55.330 56.400 0.134 0.000 0.787 161 E CB 0.838 30.597 29.700 0.099 0.000 1.307 161 E HN 0.438 nan 8.360 nan 0.000 0.458 162 N N -0.726 118.044 118.700 0.115 0.000 2.725 162 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 162 N C -0.481 175.125 175.510 0.160 0.000 1.031 162 N CA 0.920 54.040 53.050 0.117 0.000 0.720 162 N CB -1.137 37.419 38.487 0.115 0.000 0.930 162 N HN 0.498 nan 8.380 nan 0.000 0.543 163 V N -1.917 118.029 119.914 0.053 0.000 2.743 163 V HA 0.256 4.376 4.120 -0.000 0.000 0.301 163 V C 1.062 177.109 176.094 -0.079 0.000 1.057 163 V CA -0.169 62.074 62.300 -0.095 0.000 1.006 163 V CB 1.593 33.172 31.823 -0.407 0.000 1.024 163 V HN 0.162 nan 8.190 nan 0.000 0.473 164 D N 1.767 122.083 120.400 -0.140 0.000 2.091 164 D HA 0.040 4.680 4.640 -0.000 0.000 0.199 164 D C 0.056 176.022 176.300 -0.556 0.000 0.980 164 D CA 1.596 55.379 54.000 -0.362 0.000 0.831 164 D CB 0.052 40.581 40.800 -0.450 0.000 0.987 164 D HN 0.759 nan 8.370 nan 0.000 0.460 165 H N -0.715 118.404 119.070 0.082 0.000 2.865 165 H HA 0.356 4.912 4.556 -0.000 0.000 0.362 165 H C -0.851 174.494 175.328 0.028 0.000 1.114 165 H CA -0.552 55.565 56.048 0.115 0.000 1.208 165 H CB 1.889 31.725 29.762 0.123 0.000 1.727 165 H HN -0.265 nan 8.280 nan 0.000 0.534 166 V N 5.048 125.062 119.914 0.167 0.000 2.333 166 V HA 0.287 4.407 4.120 -0.000 0.000 0.274 166 V C 0.441 176.474 176.094 -0.100 0.000 1.028 166 V CA -0.347 61.975 62.300 0.038 0.000 0.851 166 V CB 0.635 32.519 31.823 0.103 0.000 1.000 166 V HN 0.521 nan 8.190 nan 0.000 0.456 167 I N 6.553 127.068 120.570 -0.092 0.000 2.362 167 I HA 0.501 4.671 4.170 -0.000 0.000 0.289 167 I C -0.653 175.374 176.117 -0.151 0.000 0.994 167 I CA -0.321 60.891 61.300 -0.146 0.000 1.158 167 I CB 1.580 39.536 38.000 -0.073 0.000 1.315 167 I HN 0.374 nan 8.210 nan 0.000 0.451 168 L N 6.115 127.214 121.223 -0.206 0.000 2.385 168 L HA 0.451 4.791 4.340 -0.000 0.000 0.273 168 L C -0.405 176.439 176.870 -0.043 0.000 0.990 168 L CA -0.523 54.241 54.840 -0.127 0.000 0.821 168 L CB 1.961 43.925 42.059 -0.157 0.000 1.279 168 L HN 0.589 nan 8.230 nan 0.000 0.412 169 D N 2.343 122.745 120.400 0.004 0.000 2.650 169 D HA 0.224 4.863 4.640 -0.000 0.000 0.265 169 D C -0.433 175.936 176.300 0.114 0.000 1.339 169 D CA -0.246 53.808 54.000 0.090 0.000 0.816 169 D CB 0.178 40.968 40.800 -0.018 0.000 1.091 169 D HN 0.224 nan 8.370 nan 0.000 0.483 170 L N -3.259 118.019 121.223 0.092 0.000 2.365 170 L HA 0.679 5.019 4.340 -0.000 0.000 0.267 170 L C -1.719 175.241 176.870 0.149 0.000 1.033 170 L CA -2.101 52.806 54.840 0.112 0.000 0.802 170 L CB -0.401 41.700 42.059 0.069 0.000 1.267 170 L HN -0.416 nan 8.230 nan 0.000 0.457 171 P HA -0.041 nan 4.420 nan 0.000 0.221 171 P C -0.226 177.154 177.300 0.133 0.000 1.150 171 P CA 1.249 64.436 63.100 0.144 0.000 0.800 171 P CB 0.155 31.939 31.700 0.140 0.000 0.787 172 Q N -0.798 119.123 119.800 0.202 0.000 2.928 172 Q HA 0.183 4.523 4.340 -0.000 0.000 0.353 172 Q C -1.915 174.169 176.000 0.140 0.000 0.870 172 Q CA -1.536 54.319 55.803 0.088 0.000 0.963 172 Q CB 0.837 29.511 28.738 -0.106 0.000 1.419 172 Q HN 0.227 nan 8.270 nan 0.000 0.396 173 P HA -0.261 nan 4.420 nan 0.000 0.219 173 P C 1.073 178.490 177.300 0.196 0.000 1.146 173 P CA 1.333 64.568 63.100 0.225 0.000 0.808 173 P CB 0.283 32.094 31.700 0.186 0.000 0.779 174 E N 1.196 121.433 120.200 0.061 0.000 2.331 174 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 174 E C 1.708 178.232 176.600 -0.125 0.000 1.008 174 E CA 0.977 57.344 56.400 -0.054 0.000 0.843 174 E CB -0.678 28.986 29.700 -0.060 0.000 0.761 174 E HN 0.304 nan 8.360 nan 0.000 0.507 175 R N 0.393 120.823 120.500 -0.116 0.000 2.240 175 R HA 0.077 4.417 4.340 -0.000 0.000 0.203 175 R C 2.023 178.277 176.300 -0.077 0.000 1.011 175 R CA 0.743 56.733 56.100 -0.183 0.000 1.007 175 R CB 0.269 30.289 30.300 -0.468 0.000 0.911 175 R HN 0.064 nan 8.270 nan 0.000 0.468 176 V N -0.272 119.683 119.914 0.067 0.000 3.650 176 V HA -0.031 4.089 4.120 -0.000 0.000 0.271 176 V C 2.015 178.092 176.094 -0.028 0.000 1.281 176 V CA 0.451 62.829 62.300 0.130 0.000 1.120 176 V CB 0.446 32.434 31.823 0.275 0.000 0.856 176 V HN 0.022 nan 8.190 nan 0.000 0.443 177 V N 0.748 120.492 119.914 -0.282 0.000 2.252 177 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 177 V C 2.536 178.247 176.094 -0.638 0.000 1.056 177 V CA 2.734 64.632 62.300 -0.669 0.000 1.022 177 V CB -0.430 30.884 31.823 -0.849 0.000 0.641 177 V HN 0.677 nan 8.190 nan 0.000 0.445 178 E N -1.115 118.613 120.200 -0.787 0.000 2.110 178 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 178 E C 2.221 178.647 176.600 -0.289 0.000 0.988 178 E CA 1.244 57.212 56.400 -0.721 0.000 0.804 178 E CB -0.059 29.323 29.700 -0.529 0.000 0.745 178 E HN 0.715 nan 8.360 nan 0.000 0.458 179 H N -0.157 118.826 119.070 -0.145 0.000 2.353 179 H HA -0.037 4.519 4.556 -0.000 0.000 0.300 179 H C 2.009 177.326 175.328 -0.017 0.000 1.090 179 H CA 1.328 57.341 56.048 -0.058 0.000 1.327 179 H CB -0.579 29.160 29.762 -0.039 0.000 1.383 179 H HN 0.295 nan 8.280 nan 0.000 0.508 180 A N 1.187 124.091 122.820 0.141 0.000 1.933 180 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 180 A C 2.680 180.356 177.584 0.155 0.000 1.175 180 A CA 1.742 53.906 52.037 0.212 0.000 0.628 180 A CB -0.859 18.396 19.000 0.425 0.000 0.814 180 A HN 0.433 nan 8.150 nan 0.000 0.444 181 A N -0.665 122.187 122.820 0.054 0.000 2.024 181 A HA 0.029 4.349 4.320 -0.000 0.000 0.220 181 A C 2.310 179.907 177.584 0.021 0.000 1.164 181 A CA 2.652 54.647 52.037 -0.069 0.000 0.643 181 A CB -0.710 18.184 19.000 -0.176 0.000 0.806 181 A HN 0.689 nan 8.150 nan 0.000 0.451 182 K N -0.807 119.623 120.400 0.050 0.000 2.098 182 K HA 0.442 4.762 4.320 -0.000 0.000 0.203 182 K C 2.368 179.006 176.600 0.062 0.000 1.051 182 K CA 1.439 57.770 56.287 0.073 0.000 0.957 182 K CB -1.224 31.328 32.500 0.086 0.000 0.738 182 K HN 0.789 nan 8.250 nan 0.000 0.447 183 A N 0.524 123.383 122.820 0.064 0.000 1.929 183 A HA 0.261 4.581 4.320 -0.000 0.000 0.216 183 A C 1.289 178.898 177.584 0.041 0.000 1.176 183 A CA 0.420 52.488 52.037 0.051 0.000 0.628 183 A CB -0.278 18.745 19.000 0.038 0.000 0.816 183 A HN 0.426 nan 8.150 nan 0.000 0.444 184 L N 0.986 122.239 121.223 0.049 0.000 2.416 184 L HA 0.124 4.464 4.340 -0.000 0.000 0.272 184 L C 0.296 177.176 176.870 0.016 0.000 1.161 184 L CA -0.424 54.440 54.840 0.040 0.000 0.845 184 L CB 0.701 42.811 42.059 0.085 0.000 1.119 184 L HN 0.234 nan 8.230 nan 0.000 0.464 185 K N 3.478 123.888 120.400 0.016 0.000 2.440 185 K HA 0.082 4.402 4.320 -0.000 0.000 0.270 185 K C -2.220 174.373 176.600 -0.012 0.000 0.980 185 K CA -1.394 54.899 56.287 0.010 0.000 0.953 185 K CB -0.118 32.392 32.500 0.016 0.000 0.925 185 K HN 0.283 nan 8.250 nan 0.000 0.497 186 P HA -0.090 nan 4.420 nan 0.000 0.261 186 P C 0.434 177.718 177.300 -0.026 0.000 1.183 186 P CA 1.022 64.099 63.100 -0.038 0.000 0.761 186 P CB 0.363 32.045 31.700 -0.030 0.000 0.785 187 G N 2.105 110.874 108.800 -0.052 0.000 2.176 187 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.253 187 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.253 187 G C 0.617 175.492 174.900 -0.042 0.000 0.979 187 G CA -0.226 44.843 45.100 -0.052 0.000 0.641 187 G HN 0.876 nan 8.290 nan 0.000 0.530 188 G N -0.851 107.942 108.800 -0.013 0.000 2.634 188 G HA2 0.549 4.508 3.960 -0.000 0.000 0.255 188 G HA3 0.549 4.508 3.960 -0.000 0.000 0.255 188 G C -0.567 174.407 174.900 0.123 0.000 1.205 188 G CA -0.589 44.564 45.100 0.089 0.000 0.884 188 G HN 0.317 nan 8.290 nan 0.000 0.549 189 F N -0.615 119.561 119.950 0.376 0.000 2.482 189 F HA 0.407 4.934 4.527 -0.000 0.000 0.331 189 F C -0.287 175.766 175.800 0.421 0.000 1.115 189 F CA -0.627 57.642 58.000 0.448 0.000 0.955 189 F CB 2.166 41.452 39.000 0.477 0.000 1.136 189 F HN 0.401 nan 8.300 nan 0.000 0.452 190 F N 4.892 125.095 119.950 0.421 0.000 2.411 190 F HA 0.659 5.186 4.527 -0.000 0.000 0.355 190 F C -1.017 174.868 175.800 0.141 0.000 1.117 190 F CA -0.661 57.465 58.000 0.209 0.000 1.139 190 F CB 0.589 39.578 39.000 -0.019 0.000 1.120 190 F HN 0.093 nan 8.300 nan 0.000 0.493 191 V N 5.962 125.591 119.914 -0.476 0.000 2.483 191 V HA 0.791 4.911 4.120 -0.000 0.000 0.297 191 V C -0.487 175.220 176.094 -0.645 0.000 1.027 191 V CA -0.701 61.299 62.300 -0.499 0.000 0.855 191 V CB 1.107 32.712 31.823 -0.364 0.000 0.995 191 V HN 0.998 nan 8.190 nan 0.000 0.424 192 A N 4.214 126.731 122.820 -0.505 0.000 2.374 192 A HA 0.783 5.103 4.320 -0.000 0.000 0.305 192 A C -1.583 175.933 177.584 -0.112 0.000 1.053 192 A CA -0.581 51.277 52.037 -0.298 0.000 0.726 192 A CB 1.289 20.156 19.000 -0.221 0.000 1.229 192 A HN 0.939 nan 8.150 nan 0.000 0.431 193 Y N 2.590 122.793 120.300 -0.161 0.000 2.353 193 Y HA 0.563 5.113 4.550 0.000 0.000 0.340 193 Y C 0.161 176.050 175.900 -0.018 0.000 0.972 193 Y CA 0.040 58.085 58.100 -0.092 0.000 1.157 193 Y CB 1.380 39.773 38.460 -0.112 0.000 1.157 193 Y HN 0.723 nan 8.280 nan 0.000 0.495 194 T N 4.666 119.001 114.554 -0.366 0.000 2.879 194 T HA 0.367 4.717 4.350 -0.000 0.000 0.290 194 T C -2.620 171.929 174.700 -0.252 0.000 0.993 194 T CA -2.340 59.631 62.100 -0.215 0.000 0.975 194 T CB 2.073 70.924 68.868 -0.027 0.000 0.981 194 T HN 0.361 nan 8.240 nan 0.000 0.439 195 P HA 0.156 nan 4.420 nan 0.000 0.223 195 P C -0.007 177.442 177.300 0.248 0.000 1.151 195 P CA 0.078 63.161 63.100 -0.028 0.000 0.787 195 P CB 0.003 31.712 31.700 0.015 0.000 0.788 196 C N -1.094 118.310 119.300 0.173 0.000 2.397 196 C HA 0.362 4.822 4.460 -0.000 0.000 0.343 196 C C 2.210 177.241 174.990 0.068 0.000 1.188 196 C CA -0.225 58.882 59.018 0.148 0.000 1.992 196 C CB 0.905 28.684 27.740 0.065 0.000 2.358 196 C HN 0.129 nan 8.230 nan 0.000 0.518 197 S N 1.857 117.542 115.700 -0.025 0.000 2.383 197 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 197 S C 1.600 176.121 174.600 -0.131 0.000 1.030 197 S CA 2.028 60.103 58.200 -0.209 0.000 1.002 197 S CB -0.389 62.713 63.200 -0.162 0.000 0.829 197 S HN 0.830 nan 8.310 nan 0.000 0.467 198 N N 1.752 120.416 118.700 -0.059 0.000 2.025 198 N HA -0.156 4.584 4.740 -0.000 0.000 0.194 198 N C 1.834 177.324 175.510 -0.034 0.000 1.044 198 N CA 1.472 54.498 53.050 -0.039 0.000 0.851 198 N CB -0.454 38.024 38.487 -0.016 0.000 1.036 198 N HN 0.463 nan 8.380 nan 0.000 0.422 199 Q N 0.075 119.865 119.800 -0.016 0.000 2.112 199 Q HA -0.139 4.200 4.340 -0.000 0.000 0.206 199 Q C 2.020 178.014 176.000 -0.010 0.000 0.987 199 Q CA 1.446 57.248 55.803 -0.002 0.000 0.858 199 Q CB -0.231 28.517 28.738 0.017 0.000 0.905 199 Q HN 0.235 nan 8.270 nan 0.000 0.420 200 V N 0.512 120.396 119.914 -0.050 0.000 2.343 200 V HA -0.283 3.836 4.120 -0.000 0.000 0.247 200 V C 2.161 178.240 176.094 -0.025 0.000 1.051 200 V CA 1.792 64.056 62.300 -0.060 0.000 1.036 200 V CB -0.467 31.237 31.823 -0.198 0.000 0.654 200 V HN 0.386 nan 8.190 nan 0.000 0.451 201 M N -0.766 118.801 119.600 -0.056 0.000 2.117 201 M HA -0.187 4.293 4.480 -0.000 0.000 0.262 201 M C 2.453 178.763 176.300 0.016 0.000 1.065 201 M CA 1.939 57.221 55.300 -0.030 0.000 1.114 201 M CB -0.402 32.166 32.600 -0.055 0.000 1.361 201 M HN 0.162 nan 8.290 nan 0.000 0.408 202 R N -0.167 120.335 120.500 0.004 0.000 2.070 202 R HA -0.171 4.168 4.340 -0.000 0.000 0.233 202 R C 2.130 178.439 176.300 0.016 0.000 1.137 202 R CA 1.433 57.537 56.100 0.005 0.000 0.945 202 R CB -0.729 29.566 30.300 -0.007 0.000 0.845 202 R HN 0.237 nan 8.270 nan 0.000 0.430 203 L N 0.400 121.639 121.223 0.025 0.000 2.012 203 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 203 L C 2.296 179.176 176.870 0.016 0.000 1.073 203 L CA 1.948 56.801 54.840 0.023 0.000 0.748 203 L CB -0.826 41.271 42.059 0.063 0.000 0.891 203 L HN 0.286 nan 8.230 nan 0.000 0.431 204 H N -0.211 118.842 119.070 -0.027 0.000 2.353 204 H HA -0.200 4.356 4.556 0.000 0.000 0.300 204 H C 2.106 177.423 175.328 -0.017 0.000 1.090 204 H CA 1.854 57.889 56.048 -0.022 0.000 1.327 204 H CB 0.138 29.888 29.762 -0.020 0.000 1.383 204 H HN 0.626 nan 8.280 nan 0.000 0.508 205 E N 0.768 121.033 120.200 0.108 0.000 2.058 205 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 205 E C 2.248 178.856 176.600 0.013 0.000 0.997 205 E CA 1.580 58.016 56.400 0.060 0.000 0.801 205 E CB -0.033 29.695 29.700 0.046 0.000 0.746 205 E HN 0.209 nan 8.360 nan 0.000 0.450 206 K N 0.604 121.000 120.400 -0.006 0.000 2.025 206 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 206 K C 2.319 178.938 176.600 0.032 0.000 1.049 206 K CA 1.143 57.439 56.287 0.015 0.000 0.933 206 K CB -0.351 32.109 32.500 -0.066 0.000 0.714 206 K HN 0.183 nan 8.250 nan 0.000 0.438 207 L N 0.195 121.338 121.223 -0.134 0.000 2.127 207 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 207 L C 2.571 179.404 176.870 -0.061 0.000 1.089 207 L CA 1.278 56.000 54.840 -0.196 0.000 0.757 207 L CB -0.261 41.585 42.059 -0.356 0.000 0.899 207 L HN 0.189 nan 8.230 nan 0.000 0.434 208 R N -0.466 119.973 120.500 -0.101 0.000 2.161 208 R HA -0.113 4.227 4.340 -0.000 0.000 0.213 208 R C 2.115 178.423 176.300 0.015 0.000 1.055 208 R CA 0.556 56.626 56.100 -0.049 0.000 0.996 208 R CB 0.049 30.312 30.300 -0.063 0.000 0.901 208 R HN 0.371 nan 8.270 nan 0.000 0.456 209 E N -0.277 119.943 120.200 0.034 0.000 2.150 209 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 209 E C 0.029 176.544 176.600 -0.141 0.000 0.985 209 E CA 0.874 57.249 56.400 -0.042 0.000 0.814 209 E CB 0.175 29.856 29.700 -0.032 0.000 0.752 209 E HN 0.181 nan 8.360 nan 0.000 0.466 210 F N -0.000 119.956 119.950 0.010 0.000 2.819 210 F HA 0.206 4.733 4.527 -0.000 0.000 0.294 210 F C 1.805 177.736 175.800 0.218 0.000 1.166 210 F CA 0.272 58.343 58.000 0.118 0.000 1.374 210 F CB 0.218 39.268 39.000 0.083 0.000 0.956 210 F HN -0.066 nan 8.300 nan 0.000 0.509 211 K N -0.572 119.951 120.400 0.205 0.000 2.281 211 K HA -0.171 4.149 4.320 -0.000 0.000 0.203 211 K C 1.396 178.077 176.600 0.134 0.000 1.046 211 K CA 1.998 58.375 56.287 0.149 0.000 0.938 211 K CB -0.661 31.877 32.500 0.063 0.000 0.737 211 K HN 0.231 nan 8.250 nan 0.000 0.458 212 D N -1.703 118.784 120.400 0.144 0.000 2.355 212 D HA 0.055 4.695 4.640 -0.000 0.000 0.218 212 D C 0.492 176.698 176.300 -0.157 0.000 1.004 212 D CA 0.553 54.545 54.000 -0.014 0.000 0.880 212 D CB 0.159 40.907 40.800 -0.086 0.000 0.911 212 D HN 0.730 nan 8.370 nan 0.000 0.528 213 Y N -1.575 118.725 120.300 0.001 0.000 2.453 213 Y HA 0.275 4.824 4.550 -0.000 0.000 0.247 213 Y C 0.023 175.620 175.900 -0.506 0.000 1.124 213 Y CA -0.263 57.717 58.100 -0.199 0.000 1.243 213 Y CB 0.789 39.176 38.460 -0.121 0.000 1.213 213 Y HN -0.248 nan 8.280 nan 0.000 0.523 214 F N -0.407 119.620 119.950 0.128 0.000 2.628 214 F HA 0.409 4.936 4.527 -0.000 0.000 0.309 214 F C -0.302 175.508 175.800 0.017 0.000 1.108 214 F CA -1.265 56.764 58.000 0.048 0.000 0.971 214 F CB 1.464 40.481 39.000 0.027 0.000 1.279 214 F HN -0.306 nan 8.300 nan 0.000 0.441 215 M N 2.283 122.009 119.600 0.209 0.000 2.198 215 M HA 0.312 4.792 4.480 -0.000 0.000 0.315 215 M C 0.560 176.934 176.300 0.123 0.000 1.134 215 M CA -0.180 55.191 55.300 0.118 0.000 1.171 215 M CB 0.423 33.065 32.600 0.070 0.000 1.413 215 M HN 0.691 nan 8.290 nan 0.000 0.467 216 K N 2.230 122.681 120.400 0.085 0.000 2.491 216 K HA 0.185 4.504 4.320 -0.000 0.000 0.279 216 K C -2.701 173.958 176.600 0.098 0.000 1.026 216 K CA -0.864 55.467 56.287 0.074 0.000 1.070 216 K CB -1.677 30.869 32.500 0.076 0.000 0.887 216 K HN 0.379 nan 8.250 nan 0.000 0.481 217 P HA 0.347 nan 4.420 nan 0.000 0.272 217 P C -0.592 176.826 177.300 0.197 0.000 1.240 217 P CA -0.451 62.728 63.100 0.131 0.000 0.791 217 P CB 0.572 32.302 31.700 0.050 0.000 0.978 218 R N -0.451 120.200 120.500 0.252 0.000 2.514 218 R HA 0.577 4.917 4.340 -0.000 0.000 0.296 218 R C -1.480 175.008 176.300 0.314 0.000 1.012 218 R CA -0.276 55.965 56.100 0.235 0.000 0.897 218 R CB 0.694 31.096 30.300 0.170 0.000 1.184 218 R HN 0.316 nan 8.270 nan 0.000 0.440 219 T N 6.196 120.895 114.554 0.242 0.000 2.797 219 T HA 0.589 4.939 4.350 -0.000 0.000 0.279 219 T C -0.083 174.773 174.700 0.260 0.000 0.991 219 T CA -0.561 61.688 62.100 0.247 0.000 0.979 219 T CB 0.695 69.652 68.868 0.148 0.000 0.943 219 T HN 0.642 nan 8.240 nan 0.000 0.444 220 I N 0.230 120.997 120.570 0.327 0.000 3.174 220 I HA 0.723 4.893 4.170 -0.000 0.000 0.313 220 I C -1.099 175.181 176.117 0.272 0.000 1.155 220 I CA -1.004 60.477 61.300 0.302 0.000 0.977 220 I CB 2.628 40.840 38.000 0.354 0.000 1.248 220 I HN 0.537 nan 8.210 nan 0.000 0.453 221 N N 2.093 120.901 118.700 0.179 0.000 2.519 221 N HA 0.418 5.157 4.740 -0.000 0.000 0.291 221 N C -2.167 173.350 175.510 0.012 0.000 1.107 221 N CA -0.438 52.640 53.050 0.048 0.000 0.904 221 N CB 3.006 41.518 38.487 0.041 0.000 1.500 221 N HN 0.638 nan 8.380 nan 0.000 0.510 222 V N 4.574 124.463 119.914 -0.042 0.000 2.435 222 V HA 0.607 4.727 4.120 -0.000 0.000 0.290 222 V C -1.158 174.844 176.094 -0.154 0.000 1.030 222 V CA -0.321 61.933 62.300 -0.077 0.000 0.881 222 V CB 1.288 33.068 31.823 -0.073 0.000 0.983 222 V HN 0.520 nan 8.190 nan 0.000 0.445 223 L N 6.476 127.574 121.223 -0.209 0.000 2.346 223 L HA 0.650 4.990 4.340 -0.000 0.000 0.276 223 L C -0.414 176.179 176.870 -0.462 0.000 1.006 223 L CA -0.235 54.380 54.840 -0.375 0.000 0.817 223 L CB 2.183 43.935 42.059 -0.511 0.000 1.272 223 L HN 0.461 nan 8.230 nan 0.000 0.421 224 V N 3.815 123.453 119.914 -0.459 0.000 2.350 224 V HA 0.417 4.537 4.120 -0.000 0.000 0.285 224 V C -0.596 175.297 176.094 -0.335 0.000 1.014 224 V CA -0.488 61.612 62.300 -0.332 0.000 0.831 224 V CB 1.114 32.836 31.823 -0.167 0.000 1.000 224 V HN 0.418 nan 8.190 nan 0.000 0.433 225 F N 2.472 122.412 119.950 -0.017 0.000 2.391 225 F HA 0.374 4.900 4.527 -0.000 0.000 0.359 225 F C 0.715 176.507 175.800 -0.012 0.000 1.122 225 F CA -0.660 57.332 58.000 -0.014 0.000 1.120 225 F CB 0.873 39.867 39.000 -0.010 0.000 1.142 225 F HN 0.469 nan 8.300 nan 0.000 0.483 226 D N 3.060 123.561 120.400 0.168 0.000 2.425 226 D HA 0.075 4.715 4.640 -0.000 0.000 0.247 226 D C -0.208 176.144 176.300 0.086 0.000 1.147 226 D CA 0.187 54.243 54.000 0.095 0.000 0.879 226 D CB 0.652 41.489 40.800 0.060 0.000 1.179 226 D HN 0.303 nan 8.370 nan 0.000 0.456 227 Q N 1.780 121.614 119.800 0.057 0.000 2.245 227 Q HA 0.256 4.596 4.340 -0.000 0.000 0.256 227 Q C -0.488 175.524 176.000 0.020 0.000 0.942 227 Q CA -0.305 55.518 55.803 0.034 0.000 0.896 227 Q CB 1.734 30.489 28.738 0.030 0.000 1.272 227 Q HN 0.490 nan 8.270 nan 0.000 0.442 228 E N 1.972 122.178 120.200 0.010 0.000 2.081 228 E HA 0.346 4.695 4.350 -0.000 0.000 0.276 228 E C -1.200 175.401 176.600 0.001 0.000 0.950 228 E CA -0.455 55.948 56.400 0.005 0.000 0.776 228 E CB 1.008 30.709 29.700 0.001 0.000 1.094 228 E HN 0.239 nan 8.360 nan 0.000 0.402 229 V N 6.137 126.052 119.914 0.002 0.000 2.304 229 V HA 0.301 4.421 4.120 -0.000 0.000 0.278 229 V C 0.046 176.140 176.094 -0.000 0.000 1.018 229 V CA -0.773 61.527 62.300 0.001 0.000 0.814 229 V CB 0.912 32.736 31.823 0.002 0.000 1.021 229 V HN 0.497 nan 8.190 nan 0.000 0.440 230 K N 2.234 122.633 120.400 -0.002 0.000 2.211 230 K HA 0.641 4.961 4.320 -0.000 0.000 0.237 230 K C 1.402 178.001 176.600 -0.002 0.000 1.002 230 K CA -0.299 55.987 56.287 -0.002 0.000 0.885 230 K CB 1.369 33.868 32.500 -0.002 0.000 1.136 230 K HN 0.351 nan 8.250 nan 0.000 0.448 231 K N 1.259 121.658 120.400 -0.002 0.000 2.034 231 K HA -0.178 4.142 4.320 -0.000 0.000 0.214 231 K C 1.417 178.016 176.600 -0.002 0.000 1.051 231 K CA 1.893 58.179 56.287 -0.002 0.000 0.931 231 K CB -0.541 31.958 32.500 -0.001 0.000 0.715 231 K HN 0.620 nan 8.250 nan 0.000 0.446 232 E N -1.740 118.459 120.200 -0.002 0.000 2.476 232 E HA 0.195 4.545 4.350 -0.000 0.000 0.196 232 E C -0.441 176.156 176.600 -0.004 0.000 1.029 232 E CA -0.078 56.321 56.400 -0.003 0.000 0.896 232 E CB -0.053 29.646 29.700 -0.003 0.000 1.012 232 E HN 0.504 nan 8.360 nan 0.000 0.475 233 C N 0.986 120.284 119.300 -0.004 0.000 2.832 233 C HA 0.526 4.986 4.460 -0.000 0.000 0.383 233 C C -0.959 174.027 174.990 -0.006 0.000 1.046 233 C CA -0.726 58.288 59.018 -0.006 0.000 1.242 233 C CB 0.219 27.955 27.740 -0.007 0.000 1.693 233 C HN 0.227 nan 8.230 nan 0.000 0.497 234 M N 7.216 126.812 119.600 -0.008 0.000 2.227 234 M HA 0.699 5.179 4.480 -0.000 0.000 0.335 234 M C -0.533 175.759 176.300 -0.014 0.000 1.053 234 M CA -0.109 55.187 55.300 -0.008 0.000 0.973 234 M CB 0.952 33.548 32.600 -0.006 0.000 1.623 234 M HN 0.916 nan 8.290 nan 0.000 0.434 235 R N 3.569 124.059 120.500 -0.016 0.000 2.692 235 R HA 0.727 5.067 4.340 -0.000 0.000 0.269 235 R C -3.275 173.007 176.300 -0.029 0.000 1.030 235 R CA -1.870 54.214 56.100 -0.028 0.000 0.882 235 R CB 0.447 30.730 30.300 -0.029 0.000 1.250 235 R HN 0.290 nan 8.270 nan 0.000 0.465 236 P HA 0.041 nan 4.420 nan 0.000 0.269 236 P C -0.732 176.549 177.300 -0.032 0.000 1.215 236 P CA -0.413 62.654 63.100 -0.055 0.000 0.780 236 P CB 0.537 32.146 31.700 -0.153 0.000 0.898 237 R N 1.408 121.910 120.500 0.003 0.000 2.538 237 R HA 0.007 4.346 4.340 -0.000 0.000 0.282 237 R C 1.090 177.392 176.300 0.004 0.000 1.009 237 R CA 0.594 56.702 56.100 0.013 0.000 1.063 237 R CB -0.082 30.241 30.300 0.039 0.000 0.945 237 R HN 0.541 nan 8.270 nan 0.000 0.414 238 T N 1.577 116.130 114.554 -0.003 0.000 2.620 238 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 238 T C 0.790 175.493 174.700 0.005 0.000 1.044 238 T CA 1.576 63.672 62.100 -0.008 0.000 1.161 238 T CB -0.024 68.841 68.868 -0.004 0.000 0.862 238 T HN 0.529 nan 8.240 nan 0.000 0.438 239 T N 1.070 115.638 114.554 0.023 0.000 2.925 239 T HA 0.709 5.059 4.350 -0.000 0.000 0.285 239 T C -0.671 174.070 174.700 0.068 0.000 1.021 239 T CA -0.408 61.715 62.100 0.038 0.000 1.042 239 T CB 1.566 70.450 68.868 0.027 0.000 1.037 239 T HN 0.383 nan 8.240 nan 0.000 0.481 240 A N 2.128 125.001 122.820 0.090 0.000 2.594 240 A HA 0.655 4.975 4.320 -0.000 0.000 0.295 240 A C -1.197 176.416 177.584 0.048 0.000 1.071 240 A CA -0.717 51.383 52.037 0.106 0.000 0.685 240 A CB 1.084 20.241 19.000 0.261 0.000 1.285 240 A HN 0.825 nan 8.150 nan 0.000 0.405 241 L N 2.886 124.101 121.223 -0.013 0.000 2.433 241 L HA 0.245 4.585 4.340 -0.000 0.000 0.275 241 L C 0.091 176.898 176.870 -0.106 0.000 1.128 241 L CA 0.081 54.874 54.840 -0.078 0.000 0.875 241 L CB 0.979 42.951 42.059 -0.144 0.000 1.171 241 L HN 0.606 nan 8.230 nan 0.000 0.463 242 V N 4.745 124.620 119.914 -0.065 0.000 3.212 242 V HA 0.116 4.236 4.120 -0.000 0.000 0.244 242 V C 0.361 176.438 176.094 -0.028 0.000 1.151 242 V CA 0.207 62.483 62.300 -0.039 0.000 1.119 242 V CB 0.049 31.893 31.823 0.034 0.000 0.838 242 V HN 0.749 nan 8.190 nan 0.000 0.470 243 H N -0.662 118.316 119.070 -0.154 0.000 2.947 243 H HA 0.314 4.870 4.556 0.000 0.000 0.354 243 H C 0.207 175.424 175.328 -0.186 0.000 1.085 243 H CA 0.649 56.580 56.048 -0.194 0.000 1.253 243 H CB 2.571 32.223 29.762 -0.183 0.000 1.757 243 H HN 0.214 nan 8.280 nan 0.000 0.523 244 T N 1.304 115.365 114.554 -0.822 0.000 3.182 244 T HA 0.414 4.764 4.350 -0.000 0.000 0.244 244 T C 0.826 175.054 174.700 -0.787 0.000 0.981 244 T CA 0.353 62.112 62.100 -0.569 0.000 1.182 244 T CB 0.836 69.544 68.868 -0.267 0.000 1.043 244 T HN 0.627 nan 8.240 nan 0.000 0.424 245 G N -0.425 107.867 108.800 -0.848 0.000 2.646 245 G HA2 0.558 4.518 3.960 -0.000 0.000 0.291 245 G HA3 0.558 4.518 3.960 -0.000 0.000 0.291 245 G C -1.932 172.592 174.900 -0.626 0.000 1.445 245 G CA -1.051 43.499 45.100 -0.917 0.000 0.814 245 G HN 0.276 nan 8.290 nan 0.000 0.495 246 Y N -0.613 119.538 120.300 -0.248 0.000 2.300 246 Y HA 0.639 5.188 4.550 -0.001 0.000 0.328 246 Y C 0.850 176.655 175.900 -0.159 0.000 1.270 246 Y CA -0.132 57.907 58.100 -0.102 0.000 1.352 246 Y CB 1.312 39.756 38.460 -0.027 0.000 1.286 246 Y HN 0.251 nan 8.280 nan 0.000 0.536 247 I N 1.589 122.239 120.570 0.133 0.000 2.447 247 I HA 0.327 4.497 4.170 -0.000 0.000 0.287 247 I C -0.853 175.285 176.117 0.036 0.000 1.023 247 I CA -0.576 60.740 61.300 0.026 0.000 1.083 247 I CB 1.937 39.957 38.000 0.033 0.000 1.245 247 I HN 0.516 nan 8.210 nan 0.000 0.434 248 T N 5.634 120.131 114.554 -0.095 0.000 2.797 248 T HA 0.640 4.990 4.350 -0.000 0.000 0.279 248 T C -0.706 173.915 174.700 -0.132 0.000 0.991 248 T CA -0.353 61.761 62.100 0.023 0.000 0.979 248 T CB 0.853 69.773 68.868 0.086 0.000 0.943 248 T HN 0.129 nan 8.240 nan 0.000 0.444 249 F N 1.433 121.501 119.950 0.197 0.000 2.532 249 F HA 0.743 5.269 4.527 -0.000 0.000 0.321 249 F C 0.224 176.205 175.800 0.301 0.000 1.089 249 F CA -0.941 57.231 58.000 0.287 0.000 0.926 249 F CB 1.838 41.025 39.000 0.313 0.000 1.168 249 F HN 0.666 nan 8.300 nan 0.000 0.459 250 A N 3.070 126.205 122.820 0.524 0.000 2.459 250 A HA 0.660 4.980 4.320 -0.000 0.000 0.296 250 A C -0.937 176.818 177.584 0.285 0.000 1.039 250 A CA -0.911 51.309 52.037 0.306 0.000 0.698 250 A CB 1.384 20.365 19.000 -0.033 0.000 1.261 250 A HN 0.676 nan 8.150 nan 0.000 0.405 251 R N 1.900 122.421 120.500 0.034 0.000 2.347 251 R HA 0.163 4.503 4.340 -0.000 0.000 0.304 251 R C -0.091 176.267 176.300 0.096 0.000 1.072 251 R CA -0.493 55.454 56.100 -0.255 0.000 0.980 251 R CB 0.748 30.817 30.300 -0.385 0.000 0.986 251 R HN 0.709 nan 8.270 nan 0.000 0.448 252 R N 4.801 125.296 120.500 -0.008 0.000 2.399 252 R HA 0.026 4.366 4.340 -0.000 0.000 0.324 252 R C 0.731 176.900 176.300 -0.217 0.000 1.030 252 R CA 0.372 56.306 56.100 -0.277 0.000 0.984 252 R CB -0.540 29.624 30.300 -0.227 0.000 0.961 252 R HN 0.777 nan 8.270 nan 0.000 0.433 253 I N 0.000 120.425 120.570 -0.241 0.000 2.984 253 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 253 I CA 0.000 61.202 61.300 -0.163 0.000 1.566 253 I CB 0.000 37.884 38.000 -0.194 0.000 1.214 253 I HN 0.000 nan 8.210 nan 0.000 0.494