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 1ogp_1_D DATA FIRST_RESID 2 DATA SEQUENCE PGIRGPSEYS QEPPRHPSLK VNAKEPFNAE PPRSALVSSY VTPVDLFYKR DATA SEQUENCE NHGPIPIVDH LQSYSVTLTG LIQNPRKLFI KDIRSLPKYN VTATLQCAGN DATA SEQUENCE RRTAMSKVRN VRGVGWDVSA IGNAVWGGAK LADVLELVGI PKLTASTNLG DATA SEQUENCE ARHVEFVSVD RCKEENGGPY KASITLSQAT NPEADVLLAY EMNGETLNRD DATA SEQUENCE HGFPLRVVVP GVIGARSVKW LDSINVIAEE SQGFFMQKDY KMFPPSVNWD DATA SEQUENCE NINWSSRRPQ MDFPVQSAIC SVEDVQMVKP GKVSIKGYAV SGGGRGIERV DATA SEQUENCE DISLDGGKNW VEASRTQEPG KQYISEHSSS DKWAWVLFEA TIDVSQTTEV DATA SEQUENCE IAKAVDSAAN VQPENVESVW NLRGVLNTSW HRVLLRLG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.312 177.300 0.020 0.000 1.155 2 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 2 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 3 G N 0.652 109.481 108.800 0.048 0.000 3.189 3 G HA2 0.425 4.385 3.960 0.000 0.000 0.225 3 G HA3 0.425 4.385 3.960 0.000 0.000 0.225 3 G C 0.211 175.200 174.900 0.148 0.000 1.159 3 G CA 0.110 45.291 45.100 0.135 0.000 0.763 3 G HN 0.492 nan 8.290 nan 0.000 0.549 4 I N -0.287 120.352 120.570 0.116 0.000 2.775 4 I HA 0.570 4.740 4.170 0.000 0.000 0.295 4 I C -1.364 174.778 176.117 0.042 0.000 1.287 4 I CA -1.432 59.926 61.300 0.097 0.000 1.029 4 I CB 2.050 40.166 38.000 0.193 0.000 1.282 4 I HN 0.197 nan 8.210 nan 0.000 0.426 5 R N 4.718 125.217 120.500 -0.002 0.000 2.808 5 R HA 0.779 5.119 4.340 0.000 0.000 0.272 5 R C -1.090 175.161 176.300 -0.082 0.000 0.995 5 R CA -0.917 55.166 56.100 -0.028 0.000 0.917 5 R CB 1.823 32.108 30.300 -0.025 0.000 1.217 5 R HN 0.640 nan 8.270 nan 0.000 0.471 6 G N 2.605 111.357 108.800 -0.080 0.000 2.428 6 G HA2 0.456 4.416 3.960 0.000 0.000 0.320 6 G HA3 0.456 4.416 3.960 0.000 0.000 0.320 6 G C -2.463 172.361 174.900 -0.128 0.000 1.098 6 G CA -1.533 43.490 45.100 -0.129 0.000 0.984 6 G HN 0.379 nan 8.290 nan 0.000 0.444 7 P HA 0.154 nan 4.420 nan 0.000 0.272 7 P C 0.884 178.085 177.300 -0.164 0.000 1.240 7 P CA -0.382 62.624 63.100 -0.155 0.000 0.791 7 P CB 1.248 32.834 31.700 -0.190 0.000 0.978 8 S N -1.611 114.011 115.700 -0.131 0.000 2.554 8 S HA 0.221 4.691 4.470 0.000 0.000 0.226 8 S C 0.141 174.658 174.600 -0.138 0.000 0.980 8 S CA -0.190 57.942 58.200 -0.113 0.000 0.939 8 S CB -0.582 62.583 63.200 -0.059 0.000 0.832 8 S HN 0.522 nan 8.310 nan 0.000 0.486 9 E N -0.400 119.683 120.200 -0.195 0.000 2.454 9 E HA 0.438 4.788 4.350 0.000 0.000 0.279 9 E C -1.388 175.037 176.600 -0.291 0.000 1.029 9 E CA -1.036 55.258 56.400 -0.176 0.000 0.831 9 E CB -0.198 29.485 29.700 -0.028 0.000 1.405 9 E HN 0.091 nan 8.360 nan 0.000 0.463 10 Y N 0.409 120.701 120.300 -0.013 0.000 2.708 10 Y HA 0.230 4.780 4.550 0.000 0.000 0.287 10 Y C 1.335 177.223 175.900 -0.020 0.000 1.145 10 Y CA 0.262 58.353 58.100 -0.015 0.000 1.249 10 Y CB 0.513 38.975 38.460 0.003 0.000 1.152 10 Y HN 0.621 nan 8.280 nan 0.000 0.532 11 S N -1.151 114.583 115.700 0.058 0.000 2.470 11 S HA -0.079 4.391 4.470 0.000 0.000 0.225 11 S C 1.078 175.684 174.600 0.011 0.000 1.006 11 S CA 0.481 58.703 58.200 0.036 0.000 0.934 11 S CB -0.028 63.182 63.200 0.016 0.000 0.778 11 S HN 0.514 nan 8.310 nan 0.000 0.517 12 Q N 0.890 120.682 119.800 -0.013 0.000 2.165 12 Q HA 0.300 4.641 4.340 0.000 0.000 0.245 12 Q C -0.710 175.266 176.000 -0.040 0.000 0.841 12 Q CA -0.200 55.585 55.803 -0.030 0.000 1.078 12 Q CB 0.482 29.191 28.738 -0.047 0.000 1.169 12 Q HN 0.518 nan 8.270 nan 0.000 0.475 13 E N 3.071 123.260 120.200 -0.019 0.000 2.392 13 E HA 0.145 4.495 4.350 0.000 0.000 0.264 13 E C -1.999 174.562 176.600 -0.065 0.000 1.024 13 E CA -1.329 55.052 56.400 -0.032 0.000 0.903 13 E CB 0.573 30.288 29.700 0.026 0.000 0.963 13 E HN 0.135 nan 8.360 nan 0.000 0.432 14 P HA 0.223 nan 4.420 nan 0.000 0.274 14 P C -2.423 174.801 177.300 -0.127 0.000 1.256 14 P CA -1.197 61.851 63.100 -0.087 0.000 0.795 14 P CB -0.440 31.219 31.700 -0.067 0.000 1.038 15 P HA 0.399 nan 4.420 nan 0.000 0.279 15 P C -0.696 176.533 177.300 -0.118 0.000 1.252 15 P CA -0.292 62.748 63.100 -0.100 0.000 0.811 15 P CB 1.019 32.689 31.700 -0.049 0.000 1.035 16 R N -0.893 119.540 120.500 -0.113 0.000 2.837 16 R HA 0.375 4.715 4.340 0.000 0.000 0.271 16 R C 0.074 176.444 176.300 0.116 0.000 0.993 16 R CA -0.767 55.314 56.100 -0.032 0.000 0.931 16 R CB 0.585 30.805 30.300 -0.134 0.000 1.206 16 R HN 0.557 nan 8.270 nan 0.000 0.474 17 H N 3.384 122.488 119.070 0.055 0.000 3.034 17 H HA -0.005 4.551 4.556 0.000 0.000 0.324 17 H C -1.180 174.199 175.328 0.086 0.000 1.015 17 H CA -1.298 54.791 56.048 0.069 0.000 1.429 17 H CB 1.136 30.950 29.762 0.087 0.000 1.429 17 H HN 0.366 nan 8.280 nan 0.000 0.585 18 P HA -0.125 nan 4.420 nan 0.000 0.226 18 P C 1.079 178.327 177.300 -0.088 0.000 1.153 18 P CA 0.871 63.947 63.100 -0.040 0.000 0.777 18 P CB 0.228 31.889 31.700 -0.065 0.000 0.794 19 S N -1.335 114.225 115.700 -0.234 0.000 2.522 19 S HA 0.010 4.480 4.470 0.000 0.000 0.227 19 S C 0.939 175.551 174.600 0.021 0.000 0.986 19 S CA -0.141 57.984 58.200 -0.125 0.000 0.929 19 S CB -0.959 62.132 63.200 -0.182 0.000 0.769 19 S HN -0.054 nan 8.310 nan 0.000 0.529 20 L N 2.841 124.117 121.223 0.089 0.000 2.513 20 L HA 0.237 4.577 4.340 0.000 0.000 0.272 20 L C 0.509 177.442 176.870 0.105 0.000 1.187 20 L CA 0.320 55.254 54.840 0.156 0.000 0.895 20 L CB 0.067 42.288 42.059 0.269 0.000 1.147 20 L HN 0.254 nan 8.230 nan 0.000 0.483 21 K N 3.425 123.875 120.400 0.083 0.000 2.338 21 K HA 0.254 4.574 4.320 0.000 0.000 0.290 21 K C -1.005 175.578 176.600 -0.029 0.000 1.069 21 K CA -0.423 55.884 56.287 0.033 0.000 0.941 21 K CB 0.400 32.926 32.500 0.043 0.000 1.023 21 K HN 0.390 nan 8.250 nan 0.000 0.477 22 V N 5.565 125.433 119.914 -0.075 0.000 2.432 22 V HA 0.050 4.170 4.120 0.000 0.000 0.271 22 V C 0.721 176.660 176.094 -0.258 0.000 1.046 22 V CA -0.526 61.639 62.300 -0.223 0.000 0.945 22 V CB 1.150 32.875 31.823 -0.163 0.000 0.992 22 V HN 0.830 nan 8.190 nan 0.000 0.471 23 N N 2.979 121.439 118.700 -0.400 0.000 2.415 23 N HA 0.251 4.991 4.740 0.000 0.000 0.174 23 N C 0.333 175.618 175.510 -0.375 0.000 1.048 23 N CA 0.716 53.511 53.050 -0.425 0.000 0.895 23 N CB 0.920 38.982 38.487 -0.708 0.000 1.036 23 N HN 0.751 nan 8.380 nan 0.000 0.449 24 A N -0.124 122.455 122.820 -0.401 0.000 2.517 24 A HA 0.414 4.734 4.320 0.000 0.000 0.297 24 A C 0.459 177.872 177.584 -0.286 0.000 1.050 24 A CA -0.564 51.302 52.037 -0.285 0.000 0.694 24 A CB 1.824 20.679 19.000 -0.241 0.000 1.277 24 A HN -0.068 nan 8.150 nan 0.000 0.400 25 K N 0.369 120.673 120.400 -0.161 0.000 2.098 25 K HA 0.089 4.409 4.320 0.000 0.000 0.203 25 K C -0.248 176.308 176.600 -0.075 0.000 1.051 25 K CA 1.221 57.485 56.287 -0.038 0.000 0.957 25 K CB 0.145 32.639 32.500 -0.011 0.000 0.738 25 K HN 0.761 nan 8.250 nan 0.000 0.447 26 E N 1.486 121.543 120.200 -0.238 0.000 2.373 26 E HA 0.216 4.566 4.350 0.000 0.000 0.251 26 E C -2.560 173.896 176.600 -0.240 0.000 0.923 26 E CA -1.912 54.147 56.400 -0.569 0.000 0.798 26 E CB 1.872 30.996 29.700 -0.960 0.000 1.303 26 E HN 0.118 nan 8.360 nan 0.000 0.412 27 P HA 0.156 nan 4.420 nan 0.000 0.276 27 P C -0.755 176.604 177.300 0.099 0.000 1.261 27 P CA -0.564 62.643 63.100 0.178 0.000 0.800 27 P CB 0.626 32.469 31.700 0.239 0.000 1.066 28 F N 1.703 121.694 119.950 0.068 0.000 2.445 28 F HA 0.281 4.808 4.527 0.000 0.000 0.359 28 F C 0.189 176.019 175.800 0.050 0.000 1.101 28 F CA 0.227 58.248 58.000 0.035 0.000 1.177 28 F CB 0.089 39.129 39.000 0.066 0.000 1.110 28 F HN 0.130 nan 8.300 nan 0.000 0.522 29 N N 5.274 123.641 118.700 -0.556 0.000 2.533 29 N HA 0.632 5.372 4.740 0.000 0.000 0.289 29 N C -1.572 173.571 175.510 -0.611 0.000 1.103 29 N CA -0.420 52.415 53.050 -0.359 0.000 0.877 29 N CB 1.825 40.141 38.487 -0.286 0.000 1.419 29 N HN 0.655 nan 8.380 nan 0.000 0.517 30 A N 1.709 124.387 122.820 -0.236 0.000 2.609 30 A HA 0.711 5.031 4.320 0.000 0.000 0.291 30 A C -1.424 176.376 177.584 0.360 0.000 1.096 30 A CA -0.682 51.281 52.037 -0.123 0.000 0.684 30 A CB 2.161 20.990 19.000 -0.285 0.000 1.282 30 A HN 0.627 nan 8.150 nan 0.000 0.412 31 E N 1.080 121.457 120.200 0.294 0.000 2.372 31 E HA 0.614 4.964 4.350 0.000 0.000 0.279 31 E C -3.149 173.585 176.600 0.223 0.000 0.946 31 E CA -1.905 54.705 56.400 0.349 0.000 0.769 31 E CB 2.949 32.910 29.700 0.435 0.000 1.230 31 E HN 0.387 nan 8.360 nan 0.000 0.442 32 P HA 0.190 nan 4.420 nan 0.000 0.272 32 P C -2.425 174.958 177.300 0.138 0.000 1.230 32 P CA -1.407 61.794 63.100 0.169 0.000 0.788 32 P CB -0.136 31.662 31.700 0.163 0.000 0.949 33 P HA 0.082 nan 4.420 nan 0.000 0.267 33 P C 1.250 178.611 177.300 0.101 0.000 1.205 33 P CA 0.109 63.266 63.100 0.094 0.000 0.765 33 P CB 0.431 32.174 31.700 0.072 0.000 0.828 34 R N 3.137 123.698 120.500 0.103 0.000 2.261 34 R HA -0.298 4.042 4.340 0.000 0.000 0.252 34 R C 2.045 178.392 176.300 0.078 0.000 1.116 34 R CA 3.042 59.203 56.100 0.101 0.000 0.942 34 R CB -0.926 29.429 30.300 0.090 0.000 0.932 34 R HN 0.645 nan 8.270 nan 0.000 0.441 35 S N -1.280 114.457 115.700 0.061 0.000 2.481 35 S HA 0.021 4.491 4.470 0.000 0.000 0.231 35 S C 1.768 176.394 174.600 0.043 0.000 0.996 35 S CA 0.810 59.033 58.200 0.039 0.000 0.942 35 S CB 0.321 63.540 63.200 0.032 0.000 0.768 35 S HN 0.506 nan 8.310 nan 0.000 0.520 36 A N 1.072 123.932 122.820 0.067 0.000 2.115 36 A HA 0.457 4.777 4.320 0.000 0.000 0.211 36 A C 1.964 179.605 177.584 0.096 0.000 1.169 36 A CA 0.063 52.147 52.037 0.079 0.000 0.787 36 A CB -0.508 18.551 19.000 0.098 0.000 0.858 36 A HN 0.485 nan 8.150 nan 0.000 0.474 37 L N -0.531 120.760 121.223 0.113 0.000 2.079 37 L HA -0.106 4.234 4.340 0.000 0.000 0.210 37 L C 1.702 178.668 176.870 0.160 0.000 1.081 37 L CA 1.616 56.557 54.840 0.169 0.000 0.752 37 L CB 0.069 42.250 42.059 0.205 0.000 0.896 37 L HN 0.264 nan 8.230 nan 0.000 0.433 38 V N -1.695 118.243 119.914 0.040 0.000 3.319 38 V HA 0.072 4.192 4.120 0.000 0.000 0.317 38 V C 1.803 177.852 176.094 -0.074 0.000 1.411 38 V CA 0.394 62.630 62.300 -0.105 0.000 1.112 38 V CB 0.879 32.605 31.823 -0.162 0.000 1.031 38 V HN 0.291 nan 8.190 nan 0.000 0.448 39 S N 0.240 115.942 115.700 0.003 0.000 2.461 39 S HA 0.048 4.518 4.470 0.000 0.000 0.228 39 S C 0.896 175.514 174.600 0.030 0.000 1.005 39 S CA 0.959 59.166 58.200 0.011 0.000 0.942 39 S CB 0.086 63.308 63.200 0.036 0.000 0.776 39 S HN 0.699 nan 8.310 nan 0.000 0.514 40 S N -0.678 115.062 115.700 0.066 0.000 2.546 40 S HA 0.454 4.924 4.470 0.000 0.000 0.274 40 S C 0.120 174.834 174.600 0.190 0.000 1.121 40 S CA -0.788 57.479 58.200 0.111 0.000 0.887 40 S CB 0.903 64.166 63.200 0.105 0.000 1.094 40 S HN 0.207 nan 8.310 nan 0.000 0.474 41 Y N 4.141 124.501 120.300 0.101 0.000 2.242 41 Y HA 0.294 4.844 4.550 0.000 0.000 0.291 41 Y C 0.401 176.545 175.900 0.408 0.000 1.137 41 Y CA 1.248 59.467 58.100 0.198 0.000 1.181 41 Y CB -0.071 38.460 38.460 0.119 0.000 0.989 41 Y HN 0.486 nan 8.280 nan 0.000 0.527 42 V N 2.376 122.351 119.914 0.101 0.000 2.370 42 V HA 0.167 4.287 4.120 0.000 0.000 0.279 42 V C -0.045 176.083 176.094 0.057 0.000 1.029 42 V CA -0.626 61.657 62.300 -0.028 0.000 0.870 42 V CB 1.059 32.875 31.823 -0.011 0.000 0.984 42 V HN 0.183 nan 8.190 nan 0.000 0.451 43 T N 9.023 123.605 114.554 0.046 0.000 2.799 43 T HA 0.217 4.567 4.350 0.000 0.000 0.296 43 T C -2.391 172.351 174.700 0.070 0.000 0.947 43 T CA -0.724 61.433 62.100 0.095 0.000 1.141 43 T CB 0.718 69.596 68.868 0.017 0.000 0.891 43 T HN 0.438 nan 8.240 nan 0.000 0.533 44 P HA 0.136 nan 4.420 nan 0.000 0.271 44 P C 1.184 178.496 177.300 0.020 0.000 1.216 44 P CA -0.332 62.771 63.100 0.005 0.000 0.771 44 P CB 0.566 32.269 31.700 0.005 0.000 0.864 45 V N 2.403 122.267 119.914 -0.083 0.000 2.277 45 V HA -0.316 3.804 4.120 0.000 0.000 0.253 45 V C 1.716 177.830 176.094 0.033 0.000 1.067 45 V CA 2.289 64.513 62.300 -0.125 0.000 1.047 45 V CB -1.021 30.665 31.823 -0.228 0.000 0.649 45 V HN 0.564 nan 8.190 nan 0.000 0.447 46 D N -0.255 120.135 120.400 -0.017 0.000 2.172 46 D HA -0.159 4.481 4.640 0.000 0.000 0.196 46 D C 1.749 178.124 176.300 0.125 0.000 0.999 46 D CA 1.440 55.420 54.000 -0.033 0.000 0.856 46 D CB -0.157 40.470 40.800 -0.288 0.000 0.934 46 D HN 0.406 nan 8.370 nan 0.000 0.453 47 L N -1.101 120.215 121.223 0.155 0.000 2.640 47 L HA 0.178 4.518 4.340 0.000 0.000 0.230 47 L C 0.335 177.344 176.870 0.232 0.000 1.123 47 L CA -0.516 54.452 54.840 0.213 0.000 0.900 47 L CB 0.204 42.367 42.059 0.173 0.000 1.146 47 L HN -0.097 nan 8.230 nan 0.000 0.484 48 F N 1.674 121.692 119.950 0.112 0.000 2.456 48 F HA 0.192 4.719 4.527 0.000 0.000 0.358 48 F C 0.652 176.574 175.800 0.203 0.000 1.095 48 F CA -1.285 56.777 58.000 0.104 0.000 1.216 48 F CB 0.339 39.308 39.000 -0.051 0.000 1.125 48 F HN 0.010 nan 8.300 nan 0.000 0.549 49 Y N 3.106 123.435 120.300 0.048 0.000 2.511 49 Y HA 0.402 4.952 4.550 0.000 0.000 0.347 49 Y C -0.918 175.168 175.900 0.311 0.000 1.257 49 Y CA -0.945 57.246 58.100 0.152 0.000 1.469 49 Y CB 0.391 38.810 38.460 -0.069 0.000 1.353 49 Y HN 0.528 nan 8.280 nan 0.000 0.617 50 K N 3.219 123.828 120.400 0.349 0.000 2.426 50 K HA 0.483 4.803 4.320 0.000 0.000 0.254 50 K C -1.124 175.685 176.600 0.347 0.000 0.936 50 K CA -0.922 55.486 56.287 0.202 0.000 0.801 50 K CB 1.509 34.225 32.500 0.359 0.000 1.139 50 K HN 0.570 nan 8.250 nan 0.000 0.424 51 R N 3.304 123.926 120.500 0.203 0.000 2.510 51 R HA 0.419 4.759 4.340 0.000 0.000 0.294 51 R C -1.574 174.766 176.300 0.067 0.000 1.056 51 R CA -0.410 55.843 56.100 0.256 0.000 0.918 51 R CB 0.780 31.301 30.300 0.369 0.000 1.187 51 R HN 0.846 nan 8.270 nan 0.000 0.437 52 N N 2.462 121.181 118.700 0.031 0.000 2.235 52 N HA 0.226 4.966 4.740 0.000 0.000 0.293 52 N C -0.210 175.223 175.510 -0.127 0.000 1.083 52 N CA -0.543 52.526 53.050 0.031 0.000 0.801 52 N CB 1.775 40.399 38.487 0.228 0.000 1.559 52 N HN 0.569 nan 8.380 nan 0.000 0.472 53 H N -0.276 118.831 119.070 0.061 0.000 2.592 53 H HA 0.328 4.884 4.556 0.000 0.000 0.265 53 H C 1.030 176.442 175.328 0.139 0.000 0.955 53 H CA 0.356 56.450 56.048 0.077 0.000 1.175 53 H CB 0.841 30.556 29.762 -0.078 0.000 1.433 53 H HN 0.643 nan 8.280 nan 0.000 0.537 54 G N -0.455 108.472 108.800 0.212 0.000 2.687 54 G HA2 0.374 4.334 3.960 0.000 0.000 0.291 54 G HA3 0.374 4.334 3.960 0.000 0.000 0.291 54 G C -2.892 172.030 174.900 0.036 0.000 1.420 54 G CA -1.615 43.563 45.100 0.131 0.000 0.796 54 G HN -0.237 nan 8.290 nan 0.000 0.485 55 P HA 0.224 nan 4.420 nan 0.000 0.269 55 P C 0.052 177.144 177.300 -0.347 0.000 1.209 55 P CA -0.315 62.552 63.100 -0.388 0.000 0.776 55 P CB 0.576 31.872 31.700 -0.674 0.000 0.876 56 I N 4.033 124.404 120.570 -0.331 0.000 2.517 56 I HA 0.111 4.281 4.170 0.000 0.000 0.285 56 I C -1.995 173.745 176.117 -0.629 0.000 1.106 56 I CA -2.450 58.508 61.300 -0.571 0.000 1.402 56 I CB -0.341 37.495 38.000 -0.273 0.000 1.399 56 I HN 0.156 nan 8.210 nan 0.000 0.535 57 P HA 0.129 nan 4.420 nan 0.000 0.267 57 P C -0.382 176.699 177.300 -0.366 0.000 1.200 57 P CA -0.018 62.712 63.100 -0.615 0.000 0.772 57 P CB 0.709 32.016 31.700 -0.655 0.000 0.855 58 I N 3.187 123.642 120.570 -0.192 0.000 2.406 58 I HA 0.267 4.437 4.170 0.000 0.000 0.290 58 I C -1.128 174.975 176.117 -0.023 0.000 0.999 58 I CA -0.751 60.506 61.300 -0.073 0.000 1.124 58 I CB 1.586 39.549 38.000 -0.062 0.000 1.289 58 I HN -0.050 nan 8.210 nan 0.000 0.441 59 V N 7.828 127.767 119.914 0.042 0.000 2.385 59 V HA 0.214 4.334 4.120 0.000 0.000 0.269 59 V C 0.260 176.406 176.094 0.087 0.000 1.043 59 V CA -0.147 62.187 62.300 0.056 0.000 0.906 59 V CB 0.855 32.702 31.823 0.039 0.000 0.995 59 V HN 0.918 nan 8.190 nan 0.000 0.467 60 D N 1.765 122.217 120.400 0.087 0.000 2.183 60 D HA -0.038 4.602 4.640 0.000 0.000 0.205 60 D C 0.800 177.187 176.300 0.144 0.000 0.962 60 D CA 0.733 54.793 54.000 0.100 0.000 0.849 60 D CB 0.198 41.054 40.800 0.093 0.000 0.978 60 D HN 0.532 nan 8.370 nan 0.000 0.488 61 H N -0.002 119.109 119.070 0.069 0.000 3.162 61 H HA 0.148 4.704 4.556 0.000 0.000 0.309 61 H C 0.236 175.624 175.328 0.100 0.000 1.156 61 H CA -0.618 55.478 56.048 0.080 0.000 1.586 61 H CB 1.379 31.184 29.762 0.072 0.000 1.740 61 H HN -0.013 nan 8.280 nan 0.000 0.525 62 L N 3.426 124.699 121.223 0.083 0.000 2.012 62 L HA -0.136 4.204 4.340 0.000 0.000 0.210 62 L C 0.357 177.348 176.870 0.202 0.000 1.073 62 L CA 1.821 56.721 54.840 0.100 0.000 0.748 62 L CB -0.148 41.962 42.059 0.084 0.000 0.891 62 L HN 0.583 nan 8.230 nan 0.000 0.431 63 Q N -0.658 119.280 119.800 0.231 0.000 2.340 63 Q HA 0.391 4.731 4.340 0.000 0.000 0.249 63 Q C 1.118 177.377 176.000 0.431 0.000 0.957 63 Q CA 0.796 56.788 55.803 0.316 0.000 0.882 63 Q CB 0.675 29.552 28.738 0.232 0.000 1.235 63 Q HN 0.437 nan 8.270 nan 0.000 0.439 64 S N -0.560 115.456 115.700 0.526 0.000 2.000 64 S HA -0.282 4.188 4.470 0.000 0.000 0.243 64 S C -0.051 174.668 174.600 0.199 0.000 1.092 64 S CA 0.608 59.087 58.200 0.465 0.000 1.426 64 S CB -2.046 61.286 63.200 0.220 0.000 1.779 64 S HN 0.727 nan 8.310 nan 0.000 0.565 65 Y N 4.341 124.678 120.300 0.061 0.000 2.511 65 Y HA 0.497 5.047 4.550 0.000 0.000 0.332 65 Y C 0.265 175.942 175.900 -0.371 0.000 1.177 65 Y CA 0.884 58.913 58.100 -0.118 0.000 1.422 65 Y CB 0.812 39.204 38.460 -0.114 0.000 1.271 65 Y HN 0.855 nan 8.280 nan 0.000 0.550 66 S N 3.963 118.873 115.700 -1.317 0.000 2.550 66 S HA 0.644 5.114 4.470 0.000 0.000 0.270 66 S C -1.719 172.242 174.600 -1.066 0.000 1.145 66 S CA -1.162 56.297 58.200 -1.235 0.000 0.852 66 S CB 1.105 63.529 63.200 -1.292 0.000 1.119 66 S HN 0.540 nan 8.310 nan 0.000 0.465 67 V N 1.863 121.420 119.914 -0.594 0.000 2.439 67 V HA 0.500 4.620 4.120 0.000 0.000 0.282 67 V C 0.145 176.114 176.094 -0.209 0.000 1.039 67 V CA -0.304 61.819 62.300 -0.295 0.000 0.913 67 V CB 1.525 33.300 31.823 -0.080 0.000 0.983 67 V HN 1.012 nan 8.190 nan 0.000 0.460 68 T N 6.749 121.210 114.554 -0.155 0.000 2.728 68 T HA 0.490 4.840 4.350 0.000 0.000 0.296 68 T C -0.166 174.507 174.700 -0.045 0.000 0.940 68 T CA -0.110 61.931 62.100 -0.100 0.000 1.013 68 T CB 0.269 69.081 68.868 -0.094 0.000 0.912 68 T HN 0.331 nan 8.240 nan 0.000 0.484 69 L N 5.140 126.347 121.223 -0.026 0.000 2.268 69 L HA 0.364 4.704 4.340 0.000 0.000 0.289 69 L C 0.969 177.831 176.870 -0.014 0.000 1.064 69 L CA -0.088 54.747 54.840 -0.009 0.000 0.824 69 L CB 0.337 42.400 42.059 0.007 0.000 1.202 69 L HN 0.730 nan 8.230 nan 0.000 0.433 70 T N -0.096 114.446 114.554 -0.020 0.000 2.718 70 T HA 0.915 5.265 4.350 0.000 0.000 0.267 70 T C 0.457 175.143 174.700 -0.024 0.000 0.957 70 T CA -0.289 61.798 62.100 -0.020 0.000 1.025 70 T CB 1.408 70.262 68.868 -0.024 0.000 1.355 70 T HN 0.807 nan 8.240 nan 0.000 0.572 71 G N 0.234 109.020 108.800 -0.023 0.000 2.553 71 G HA2 -0.099 3.861 3.960 0.000 0.000 0.242 71 G HA3 -0.099 3.861 3.960 0.000 0.000 0.242 71 G C -0.526 174.363 174.900 -0.018 0.000 1.277 71 G CA -0.479 44.606 45.100 -0.024 0.000 0.910 71 G HN 0.824 nan 8.290 nan 0.000 0.576 72 L N 0.374 121.586 121.223 -0.018 0.000 3.515 72 L HA 0.447 4.787 4.340 0.000 0.000 0.248 72 L C 0.635 177.498 176.870 -0.011 0.000 1.499 72 L CA 0.735 55.568 54.840 -0.013 0.000 1.101 72 L CB -1.731 40.322 42.059 -0.010 0.000 1.434 72 L HN 0.506 nan 8.230 nan 0.000 0.451 73 I N -0.892 119.673 120.570 -0.009 0.000 2.647 73 I HA 0.217 4.387 4.170 0.000 0.000 0.295 73 I C 1.063 177.178 176.117 -0.003 0.000 1.078 73 I CA -0.324 60.973 61.300 -0.006 0.000 1.048 73 I CB 2.036 40.032 38.000 -0.007 0.000 1.239 73 I HN 0.175 nan 8.210 nan 0.000 0.421 74 Q N 3.507 123.307 119.800 0.000 0.000 2.002 74 Q HA -0.047 4.293 4.340 0.000 0.000 0.204 74 Q C -0.174 175.828 176.000 0.003 0.000 0.988 74 Q CA 2.087 57.891 55.803 0.002 0.000 0.843 74 Q CB -0.070 28.670 28.738 0.003 0.000 0.908 74 Q HN 0.653 nan 8.270 nan 0.000 0.420 75 N N 0.314 119.017 118.700 0.005 0.000 2.746 75 N HA 0.273 5.013 4.740 0.000 0.000 0.250 75 N C -2.756 172.759 175.510 0.008 0.000 1.146 75 N CA -1.321 51.733 53.050 0.007 0.000 0.828 75 N CB 1.620 40.113 38.487 0.010 0.000 1.158 75 N HN 0.000 nan 8.380 nan 0.000 0.519 76 P HA -0.101 nan 4.420 nan 0.000 0.237 76 P C 0.087 177.391 177.300 0.007 0.000 1.149 76 P CA 0.457 63.558 63.100 0.001 0.000 1.254 76 P CB 0.095 31.794 31.700 -0.003 0.000 1.382 77 R N 2.678 123.186 120.500 0.012 0.000 2.574 77 R HA 0.426 4.766 4.340 0.000 0.000 0.266 77 R C 0.266 176.575 176.300 0.016 0.000 1.157 77 R CA -0.402 55.712 56.100 0.024 0.000 1.187 77 R CB 0.657 30.977 30.300 0.033 0.000 1.179 77 R HN 0.209 nan 8.270 nan 0.000 0.600 78 K N 1.299 121.721 120.400 0.037 0.000 2.615 78 K HA 0.309 4.629 4.320 0.000 0.000 0.249 78 K C -1.479 175.149 176.600 0.046 0.000 0.977 78 K CA -0.342 55.944 56.287 -0.001 0.000 0.833 78 K CB 0.986 33.487 32.500 0.002 0.000 1.208 78 K HN 0.364 nan 8.250 nan 0.000 0.443 79 L N 5.541 126.739 121.223 -0.041 0.000 2.280 79 L HA 0.472 4.812 4.340 0.000 0.000 0.287 79 L C -0.521 176.301 176.870 -0.081 0.000 1.023 79 L CA -0.876 53.985 54.840 0.036 0.000 0.819 79 L CB 0.570 42.654 42.059 0.042 0.000 1.212 79 L HN 0.544 nan 8.230 nan 0.000 0.420 80 F N 2.511 122.465 119.950 0.006 0.000 2.378 80 F HA 0.154 4.681 4.527 0.000 0.000 0.319 80 F C 1.390 177.233 175.800 0.073 0.000 1.155 80 F CA -0.247 57.769 58.000 0.028 0.000 1.157 80 F CB 0.637 39.651 39.000 0.024 0.000 1.252 80 F HN 0.347 nan 8.300 nan 0.000 0.550 81 I N 1.439 122.169 120.570 0.266 0.000 2.286 81 I HA -0.246 3.924 4.170 0.000 0.000 0.248 81 I C 2.269 178.429 176.117 0.072 0.000 1.115 81 I CA 1.503 62.907 61.300 0.174 0.000 1.392 81 I CB -0.656 37.443 38.000 0.165 0.000 1.065 81 I HN 0.652 nan 8.210 nan 0.000 0.418 82 K N 0.707 121.177 120.400 0.115 0.000 2.074 82 K HA -0.229 4.091 4.320 0.000 0.000 0.209 82 K C 1.611 178.241 176.600 0.050 0.000 1.048 82 K CA 1.964 58.282 56.287 0.052 0.000 0.926 82 K CB -0.087 32.450 32.500 0.061 0.000 0.713 82 K HN 0.390 nan 8.250 nan 0.000 0.444 83 D N 0.785 121.251 120.400 0.110 0.000 2.117 83 D HA -0.166 4.474 4.640 0.000 0.000 0.197 83 D C 1.993 178.354 176.300 0.101 0.000 0.987 83 D CA 1.053 55.117 54.000 0.107 0.000 0.829 83 D CB -0.021 40.871 40.800 0.153 0.000 0.961 83 D HN 0.267 nan 8.370 nan 0.000 0.460 84 I N 1.011 121.648 120.570 0.112 0.000 2.286 84 I HA -0.140 4.030 4.170 0.000 0.000 0.245 84 I C 2.314 178.538 176.117 0.178 0.000 1.104 84 I CA 0.820 62.219 61.300 0.165 0.000 1.397 84 I CB -0.750 37.386 38.000 0.228 0.000 1.072 84 I HN -0.069 nan 8.210 nan 0.000 0.417 85 R N 0.838 121.304 120.500 -0.056 0.000 2.237 85 R HA -0.081 4.259 4.340 0.000 0.000 0.219 85 R C 2.337 178.638 176.300 0.001 0.000 1.080 85 R CA 1.302 57.282 56.100 -0.200 0.000 0.995 85 R CB -0.189 29.865 30.300 -0.410 0.000 0.875 85 R HN 0.416 nan 8.270 nan 0.000 0.462 86 S N -0.108 115.613 115.700 0.034 0.000 2.496 86 S HA 0.035 4.505 4.470 0.000 0.000 0.224 86 S C 0.872 175.515 174.600 0.071 0.000 0.996 86 S CA -0.076 58.151 58.200 0.045 0.000 0.927 86 S CB 0.115 63.339 63.200 0.040 0.000 0.774 86 S HN -0.028 nan 8.310 nan 0.000 0.524 87 L N 2.479 123.768 121.223 0.109 0.000 2.472 87 L HA 0.469 4.809 4.340 0.000 0.000 0.260 87 L C -2.237 174.704 176.870 0.118 0.000 1.209 87 L CA -1.971 52.941 54.840 0.121 0.000 0.817 87 L CB -0.435 41.715 42.059 0.151 0.000 1.106 87 L HN 0.098 nan 8.230 nan 0.000 0.479 88 P HA 0.074 nan 4.420 nan 0.000 0.266 88 P C -0.755 176.558 177.300 0.022 0.000 1.215 88 P CA -0.159 62.951 63.100 0.016 0.000 0.763 88 P CB 0.235 31.933 31.700 -0.005 0.000 0.806 89 K N 3.610 123.987 120.400 -0.039 0.000 2.322 89 K HA 0.219 4.539 4.320 0.000 0.000 0.283 89 K C -1.055 175.428 176.600 -0.196 0.000 1.042 89 K CA 0.012 56.301 56.287 0.004 0.000 0.958 89 K CB 0.118 32.656 32.500 0.064 0.000 0.984 89 K HN 0.322 nan 8.250 nan 0.000 0.473 90 Y N 2.353 122.665 120.300 0.021 0.000 2.485 90 Y HA 0.335 4.885 4.550 0.000 0.000 0.345 90 Y C -0.432 175.473 175.900 0.009 0.000 0.998 90 Y CA -1.028 57.086 58.100 0.023 0.000 1.059 90 Y CB 2.116 40.593 38.460 0.028 0.000 1.234 90 Y HN 0.605 nan 8.280 nan 0.000 0.461 91 N N 1.212 120.031 118.700 0.199 0.000 2.479 91 N HA 0.523 5.263 4.740 0.000 0.000 0.261 91 N C -1.676 173.942 175.510 0.180 0.000 0.979 91 N CA -0.375 52.755 53.050 0.133 0.000 0.930 91 N CB 1.705 40.243 38.487 0.085 0.000 1.172 91 N HN 0.259 nan 8.380 nan 0.000 0.499 92 V N 1.547 121.577 119.914 0.194 0.000 2.448 92 V HA 0.452 4.573 4.120 0.000 0.000 0.295 92 V C 0.253 176.526 176.094 0.299 0.000 1.025 92 V CA -0.708 61.746 62.300 0.257 0.000 0.859 92 V CB 1.746 33.703 31.823 0.223 0.000 0.988 92 V HN 0.513 nan 8.190 nan 0.000 0.431 93 T N 4.581 119.317 114.554 0.304 0.000 2.749 93 T HA 0.677 5.027 4.350 0.000 0.000 0.295 93 T C 0.057 174.989 174.700 0.387 0.000 0.936 93 T CA -0.027 62.243 62.100 0.284 0.000 1.060 93 T CB 0.967 69.992 68.868 0.262 0.000 0.904 93 T HN 1.060 nan 8.240 nan 0.000 0.500 94 A N 3.059 126.116 122.820 0.395 0.000 2.513 94 A HA 0.614 4.934 4.320 0.000 0.000 0.296 94 A C -0.075 177.670 177.584 0.268 0.000 1.052 94 A CA -0.896 51.338 52.037 0.328 0.000 0.714 94 A CB 1.197 20.267 19.000 0.118 0.000 1.279 94 A HN 0.602 nan 8.150 nan 0.000 0.397 95 T N 2.950 117.571 114.554 0.110 0.000 2.780 95 T HA 0.500 4.850 4.350 0.000 0.000 0.294 95 T C -0.074 174.631 174.700 0.008 0.000 0.949 95 T CA 0.179 62.240 62.100 -0.064 0.000 1.074 95 T CB 0.091 68.846 68.868 -0.190 0.000 0.910 95 T HN 0.425 nan 8.240 nan 0.000 0.501 96 L N 3.773 125.017 121.223 0.036 0.000 2.272 96 L HA 0.460 4.800 4.340 0.000 0.000 0.289 96 L C 0.356 177.183 176.870 -0.071 0.000 1.032 96 L CA -0.477 54.382 54.840 0.031 0.000 0.810 96 L CB 1.194 43.351 42.059 0.163 0.000 1.205 96 L HN 0.519 nan 8.230 nan 0.000 0.422 97 Q N 2.794 122.438 119.800 -0.260 0.000 2.331 97 Q HA 0.292 4.632 4.340 0.000 0.000 0.267 97 Q C -1.160 174.542 176.000 -0.497 0.000 1.006 97 Q CA -0.618 54.888 55.803 -0.494 0.000 0.818 97 Q CB 2.289 30.600 28.738 -0.712 0.000 1.276 97 Q HN 0.741 nan 8.270 nan 0.000 0.450 98 C N 2.947 121.877 119.300 -0.618 0.000 2.593 98 C HA 0.449 4.909 4.460 0.000 0.000 0.409 98 C C 1.778 176.527 174.990 -0.402 0.000 1.304 98 C CA 0.305 59.027 59.018 -0.494 0.000 2.007 98 C CB -0.150 27.127 27.740 -0.772 0.000 2.614 98 C HN 1.013 nan 8.230 nan 0.000 0.585 99 A N 4.051 126.760 122.820 -0.186 0.000 2.076 99 A HA 0.029 4.349 4.320 0.000 0.000 0.220 99 A C 2.090 179.664 177.584 -0.016 0.000 1.160 99 A CA 1.962 53.973 52.037 -0.044 0.000 0.653 99 A CB -0.796 18.329 19.000 0.208 0.000 0.801 99 A HN 1.279 nan 8.150 nan 0.000 0.455 100 G N -0.396 108.376 108.800 -0.047 0.000 2.650 100 G HA2 -0.079 3.881 3.960 0.000 0.000 0.214 100 G HA3 -0.079 3.881 3.960 0.000 0.000 0.214 100 G C 0.693 175.498 174.900 -0.157 0.000 1.136 100 G CA 0.313 45.405 45.100 -0.013 0.000 0.789 100 G HN 0.559 nan 8.290 nan 0.000 0.536 101 N N 0.706 119.171 118.700 -0.392 0.000 2.293 101 N HA -0.055 4.685 4.740 0.000 0.000 0.253 101 N C 1.059 176.536 175.510 -0.055 0.000 1.248 101 N CA 0.371 53.233 53.050 -0.312 0.000 0.845 101 N CB -0.030 38.242 38.487 -0.358 0.000 1.073 101 N HN 0.318 nan 8.380 nan 0.000 0.464 102 R N -0.005 120.523 120.500 0.047 0.000 3.951 102 R HA -0.266 4.074 4.340 0.000 0.000 0.352 102 R C 1.202 177.573 176.300 0.119 0.000 1.178 102 R CA 1.100 57.255 56.100 0.092 0.000 0.949 102 R CB -1.386 28.947 30.300 0.056 0.000 1.452 102 R HN 0.740 nan 8.270 nan 0.000 0.540 103 R N 0.643 121.242 120.500 0.165 0.000 2.092 103 R HA -0.084 4.256 4.340 0.000 0.000 0.231 103 R C 1.393 177.769 176.300 0.127 0.000 1.119 103 R CA 2.001 58.186 56.100 0.143 0.000 0.970 103 R CB -0.121 30.305 30.300 0.210 0.000 0.864 103 R HN 0.207 nan 8.270 nan 0.000 0.440 104 T N 0.810 115.448 114.554 0.141 0.000 2.699 104 T HA -0.165 4.185 4.350 0.000 0.000 0.268 104 T C 1.806 176.576 174.700 0.116 0.000 1.036 104 T CA 1.606 63.773 62.100 0.110 0.000 1.147 104 T CB -0.315 68.608 68.868 0.092 0.000 0.862 104 T HN 0.502 nan 8.240 nan 0.000 0.446 105 A N 0.920 123.816 122.820 0.127 0.000 2.015 105 A HA 0.032 4.352 4.320 0.000 0.000 0.219 105 A C 2.254 179.922 177.584 0.140 0.000 1.163 105 A CA 1.494 53.610 52.037 0.132 0.000 0.646 105 A CB -0.655 18.434 19.000 0.149 0.000 0.806 105 A HN 0.536 nan 8.150 nan 0.000 0.448 106 M N -1.050 118.630 119.600 0.134 0.000 2.229 106 M HA -0.100 4.380 4.480 0.000 0.000 0.264 106 M C 2.249 178.703 176.300 0.257 0.000 1.063 106 M CA 1.822 57.218 55.300 0.160 0.000 1.114 106 M CB -0.039 32.575 32.600 0.024 0.000 1.387 106 M HN 0.403 nan 8.290 nan 0.000 0.420 107 S N 0.203 116.022 115.700 0.198 0.000 2.371 107 S HA -0.090 4.380 4.470 0.000 0.000 0.224 107 S C 1.784 176.503 174.600 0.198 0.000 1.029 107 S CA 1.042 59.378 58.200 0.226 0.000 0.978 107 S CB -0.111 63.182 63.200 0.155 0.000 0.833 107 S HN 0.457 nan 8.310 nan 0.000 0.466 108 K N 0.387 120.875 120.400 0.147 0.000 2.173 108 K HA -0.113 4.207 4.320 0.000 0.000 0.207 108 K C 1.824 178.489 176.600 0.108 0.000 1.046 108 K CA 1.535 57.888 56.287 0.110 0.000 0.929 108 K CB -0.218 32.338 32.500 0.093 0.000 0.720 108 K HN 0.275 nan 8.250 nan 0.000 0.453 109 V N -0.195 119.807 119.914 0.146 0.000 2.379 109 V HA -0.049 4.071 4.120 0.000 0.000 0.243 109 V C 0.733 176.862 176.094 0.059 0.000 1.035 109 V CA 0.949 63.313 62.300 0.106 0.000 1.035 109 V CB -0.101 31.813 31.823 0.152 0.000 0.673 109 V HN 0.200 nan 8.190 nan 0.000 0.457 110 R N 0.045 120.635 120.500 0.151 0.000 2.548 110 R HA 0.327 4.667 4.340 0.000 0.000 0.280 110 R C -0.819 175.691 176.300 0.351 0.000 1.061 110 R CA -0.523 55.602 56.100 0.042 0.000 0.915 110 R CB 1.424 31.433 30.300 -0.484 0.000 1.210 110 R HN 0.279 nan 8.270 nan 0.000 0.442 111 N N 1.533 120.382 118.700 0.249 0.000 2.483 111 N HA 0.164 4.904 4.740 0.000 0.000 0.264 111 N C -0.855 174.900 175.510 0.409 0.000 1.197 111 N CA -0.088 53.130 53.050 0.280 0.000 0.927 111 N CB 0.967 39.561 38.487 0.179 0.000 1.065 111 N HN 0.312 nan 8.380 nan 0.000 0.461 112 V N 1.691 121.792 119.914 0.312 0.000 2.540 112 V HA 0.575 4.695 4.120 0.000 0.000 0.302 112 V C -0.044 176.179 176.094 0.215 0.000 1.035 112 V CA -1.077 61.381 62.300 0.264 0.000 0.873 112 V CB 1.354 33.233 31.823 0.095 0.000 0.992 112 V HN 0.595 nan 8.190 nan 0.000 0.428 113 R N 3.658 124.324 120.500 0.277 0.000 2.449 113 R HA 0.611 4.951 4.340 0.000 0.000 0.296 113 R C 0.623 177.039 176.300 0.193 0.000 1.047 113 R CA 0.969 57.198 56.100 0.215 0.000 1.018 113 R CB 0.589 31.031 30.300 0.236 0.000 0.962 113 R HN 1.487 nan 8.270 nan 0.000 0.428 114 G N 0.712 109.587 108.800 0.125 0.000 2.359 114 G HA2 -0.062 3.898 3.960 0.000 0.000 0.314 114 G HA3 -0.062 3.898 3.960 0.000 0.000 0.314 114 G C -1.127 173.797 174.900 0.039 0.000 1.364 114 G CA -1.183 43.985 45.100 0.113 0.000 0.978 114 G HN 0.385 nan 8.290 nan 0.000 0.615 115 V N 0.947 120.862 119.914 0.002 0.000 2.599 115 V HA 0.425 4.545 4.120 0.000 0.000 0.300 115 V C 1.675 177.619 176.094 -0.251 0.000 1.034 115 V CA 0.912 63.108 62.300 -0.174 0.000 1.115 115 V CB 0.833 32.482 31.823 -0.289 0.000 0.934 115 V HN 1.455 nan 8.190 nan 0.000 0.485 116 G N 4.105 112.729 108.800 -0.293 0.000 2.432 116 G HA2 0.385 4.345 3.960 0.000 0.000 0.257 116 G HA3 0.385 4.345 3.960 0.000 0.000 0.257 116 G C -1.168 173.490 174.900 -0.404 0.000 1.238 116 G CA -0.312 44.663 45.100 -0.208 0.000 0.838 116 G HN 0.709 nan 8.290 nan 0.000 0.547 117 W N 0.809 122.108 121.300 -0.002 0.000 3.022 117 W HA 0.402 5.062 4.660 0.000 0.000 0.335 117 W C 0.044 176.564 176.519 0.002 0.000 1.133 117 W CA -0.670 56.664 57.345 -0.017 0.000 1.219 117 W CB 2.114 31.547 29.460 -0.044 0.000 1.409 117 W HN 0.702 nan 8.180 nan 0.000 0.507 118 D N 0.038 120.601 120.400 0.272 0.000 2.428 118 D HA 0.148 4.788 4.640 0.000 0.000 0.272 118 D C 0.766 177.167 176.300 0.168 0.000 1.195 118 D CA 0.105 54.216 54.000 0.185 0.000 1.105 118 D CB 0.552 41.440 40.800 0.147 0.000 1.109 118 D HN 0.094 nan 8.370 nan 0.000 0.433 119 V N -0.310 119.684 119.914 0.134 0.000 3.578 119 V HA 0.197 4.317 4.120 0.000 0.000 0.290 119 V C 0.593 176.796 176.094 0.182 0.000 1.376 119 V CA 0.458 62.821 62.300 0.105 0.000 1.083 119 V CB 0.545 32.382 31.823 0.024 0.000 0.911 119 V HN 0.347 nan 8.190 nan 0.000 0.433 120 S N 0.971 116.741 115.700 0.117 0.000 2.664 120 S HA 0.361 4.831 4.470 0.000 0.000 0.245 120 S C 1.018 175.519 174.600 -0.166 0.000 1.019 120 S CA 0.350 58.583 58.200 0.054 0.000 0.996 120 S CB 0.752 64.026 63.200 0.124 0.000 0.878 120 S HN 0.437 nan 8.310 nan 0.000 0.493 121 A N 1.995 124.569 122.820 -0.410 0.000 3.074 121 A HA 0.622 4.942 4.320 0.000 0.000 0.251 121 A C 0.075 176.810 177.584 -1.416 0.000 1.695 121 A CA -0.030 51.297 52.037 -1.183 0.000 1.343 121 A CB -0.642 17.369 19.000 -1.649 0.000 1.078 121 A HN 0.591 nan 8.150 nan 0.000 0.644 122 I N -0.913 119.047 120.570 -1.017 0.000 2.785 122 I HA 0.631 4.801 4.170 0.000 0.000 0.293 122 I C -0.486 175.278 176.117 -0.588 0.000 1.446 122 I CA -0.313 60.555 61.300 -0.721 0.000 1.028 122 I CB 2.182 39.777 38.000 -0.676 0.000 1.349 122 I HN 0.380 nan 8.210 nan 0.000 0.438 123 G N 3.600 111.943 108.800 -0.762 0.000 2.732 123 G HA2 0.384 4.344 3.960 0.000 0.000 0.296 123 G HA3 0.384 4.344 3.960 0.000 0.000 0.296 123 G C -2.387 171.982 174.900 -0.884 0.000 1.448 123 G CA -0.627 43.762 45.100 -1.185 0.000 0.911 123 G HN 0.576 nan 8.290 nan 0.000 0.528 124 N N -0.205 117.983 118.700 -0.854 0.000 2.372 124 N HA 0.797 5.537 4.740 0.000 0.000 0.285 124 N C -0.245 175.170 175.510 -0.158 0.000 1.008 124 N CA 0.051 52.740 53.050 -0.602 0.000 0.880 124 N CB 1.852 39.672 38.487 -1.111 0.000 1.239 124 N HN 0.944 nan 8.380 nan 0.000 0.484 125 A N 1.887 124.659 122.820 -0.079 0.000 2.594 125 A HA 0.634 4.954 4.320 0.000 0.000 0.291 125 A C -1.409 175.844 177.584 -0.552 0.000 1.105 125 A CA -0.601 51.179 52.037 -0.428 0.000 0.694 125 A CB 1.167 19.617 19.000 -0.916 0.000 1.291 125 A HN 0.356 nan 8.150 nan 0.000 0.410 126 V N 0.802 120.356 119.914 -0.600 0.000 2.364 126 V HA 0.316 4.436 4.120 0.000 0.000 0.272 126 V C -1.086 174.660 176.094 -0.581 0.000 1.036 126 V CA -0.035 62.039 62.300 -0.376 0.000 0.880 126 V CB 0.117 31.836 31.823 -0.174 0.000 0.991 126 V HN 0.725 nan 8.190 nan 0.000 0.460 127 W N 2.733 123.968 121.300 -0.107 0.000 2.433 127 W HA 0.688 5.348 4.660 0.000 0.000 0.315 127 W C 0.616 177.052 176.519 -0.139 0.000 1.087 127 W CA -0.512 56.737 57.345 -0.159 0.000 1.205 127 W CB 1.701 31.052 29.460 -0.181 0.000 1.288 127 W HN 0.672 nan 8.180 nan 0.000 0.504 128 G N 1.295 110.070 108.800 -0.041 0.000 2.422 128 G HA2 0.686 4.646 3.960 0.000 0.000 0.317 128 G HA3 0.686 4.646 3.960 0.000 0.000 0.317 128 G C -0.442 174.218 174.900 -0.400 0.000 1.210 128 G CA -0.184 44.841 45.100 -0.125 0.000 0.930 128 G HN 0.805 nan 8.290 nan 0.000 0.468 129 G N -0.031 108.536 108.800 -0.388 0.000 2.435 129 G HA2 0.702 4.662 3.960 0.000 0.000 0.296 129 G HA3 0.702 4.662 3.960 0.000 0.000 0.296 129 G C -1.058 173.723 174.900 -0.198 0.000 1.240 129 G CA 0.178 44.817 45.100 -0.768 0.000 0.872 129 G HN 1.385 nan 8.290 nan 0.000 0.480 130 A N -0.002 122.774 122.820 -0.073 0.000 2.301 130 A HA 0.709 5.029 4.320 0.000 0.000 0.312 130 A C 0.198 177.823 177.584 0.069 0.000 1.182 130 A CA -0.386 51.725 52.037 0.124 0.000 0.826 130 A CB 0.546 19.658 19.000 0.187 0.000 1.134 130 A HN 0.491 nan 8.150 nan 0.000 0.501 131 K N 2.064 122.523 120.400 0.099 0.000 2.412 131 K HA 0.085 4.405 4.320 0.000 0.000 0.281 131 K C 0.887 177.487 176.600 -0.001 0.000 1.027 131 K CA -0.281 55.983 56.287 -0.039 0.000 0.989 131 K CB 0.843 33.237 32.500 -0.177 0.000 0.935 131 K HN 0.744 nan 8.250 nan 0.000 0.475 132 L N 3.065 124.270 121.223 -0.029 0.000 2.083 132 L HA -0.228 4.112 4.340 0.000 0.000 0.209 132 L C 2.050 178.932 176.870 0.020 0.000 1.083 132 L CA 1.645 56.492 54.840 0.012 0.000 0.752 132 L CB -0.366 41.703 42.059 0.016 0.000 0.899 132 L HN 0.876 nan 8.230 nan 0.000 0.433 133 A N -0.225 122.590 122.820 -0.007 0.000 1.908 133 A HA -0.265 4.055 4.320 0.000 0.000 0.218 133 A C 1.859 179.455 177.584 0.021 0.000 1.181 133 A CA 2.008 54.045 52.037 -0.000 0.000 0.627 133 A CB -0.585 18.402 19.000 -0.022 0.000 0.818 133 A HN 0.469 nan 8.150 nan 0.000 0.445 134 D N -0.217 120.204 120.400 0.035 0.000 2.097 134 D HA -0.114 4.526 4.640 0.000 0.000 0.195 134 D C 2.091 178.429 176.300 0.063 0.000 0.989 134 D CA 1.642 55.682 54.000 0.065 0.000 0.827 134 D CB -0.494 40.373 40.800 0.111 0.000 0.966 134 D HN 0.216 nan 8.370 nan 0.000 0.456 135 V N 1.014 120.967 119.914 0.065 0.000 2.469 135 V HA -0.199 3.921 4.120 0.000 0.000 0.251 135 V C 2.516 178.641 176.094 0.051 0.000 1.064 135 V CA 1.117 63.456 62.300 0.066 0.000 1.066 135 V CB -0.359 31.508 31.823 0.073 0.000 0.667 135 V HN 0.188 nan 8.190 nan 0.000 0.461 136 L N -0.616 120.632 121.223 0.042 0.000 2.249 136 L HA -0.034 4.306 4.340 0.000 0.000 0.207 136 L C 2.497 179.381 176.870 0.024 0.000 1.090 136 L CA 1.022 55.880 54.840 0.030 0.000 0.802 136 L CB -0.419 41.653 42.059 0.022 0.000 0.947 136 L HN 0.344 nan 8.230 nan 0.000 0.453 137 E N 0.774 120.991 120.200 0.028 0.000 2.049 137 E HA -0.309 4.041 4.350 0.000 0.000 0.198 137 E C 2.166 178.784 176.600 0.030 0.000 1.007 137 E CA 1.499 57.915 56.400 0.028 0.000 0.809 137 E CB -0.078 29.642 29.700 0.034 0.000 0.749 137 E HN 0.231 nan 8.360 nan 0.000 0.450 138 L N 0.192 121.438 121.223 0.038 0.000 2.263 138 L HA -0.151 4.189 4.340 0.000 0.000 0.216 138 L C 1.567 178.456 176.870 0.031 0.000 1.111 138 L CA 1.347 56.211 54.840 0.039 0.000 0.773 138 L CB 0.112 42.200 42.059 0.049 0.000 0.906 138 L HN 0.089 nan 8.230 nan 0.000 0.439 139 V N -1.158 118.772 119.914 0.027 0.000 3.176 139 V HA 0.493 4.613 4.120 0.000 0.000 0.332 139 V C 1.264 177.367 176.094 0.014 0.000 1.414 139 V CA 0.447 62.759 62.300 0.020 0.000 1.133 139 V CB -0.093 31.741 31.823 0.019 0.000 1.088 139 V HN 0.516 nan 8.190 nan 0.000 0.473 140 G N 1.121 109.930 108.800 0.015 0.000 2.148 140 G HA2 -0.191 3.769 3.960 0.000 0.000 0.203 140 G HA3 -0.191 3.769 3.960 0.000 0.000 0.203 140 G C -0.068 174.836 174.900 0.007 0.000 0.993 140 G CA -0.174 44.933 45.100 0.011 0.000 0.661 140 G HN 0.456 nan 8.290 nan 0.000 0.518 141 I N 2.885 123.460 120.570 0.008 0.000 2.354 141 I HA 0.323 4.493 4.170 0.000 0.000 0.286 141 I C -1.875 174.245 176.117 0.006 0.000 1.007 141 I CA -2.429 58.873 61.300 0.003 0.000 1.167 141 I CB 1.921 39.920 38.000 -0.002 0.000 1.320 141 I HN -0.096 nan 8.210 nan 0.000 0.458 142 P HA 0.165 nan 4.420 nan 0.000 0.274 142 P C -0.714 176.589 177.300 0.004 0.000 1.246 142 P CA -0.572 62.533 63.100 0.007 0.000 0.795 142 P CB 0.675 32.378 31.700 0.006 0.000 1.006 143 K N 0.815 121.220 120.400 0.007 0.000 2.440 143 K HA 0.075 4.395 4.320 0.000 0.000 0.270 143 K C 0.674 177.274 176.600 -0.000 0.000 0.980 143 K CA -0.071 56.218 56.287 0.004 0.000 0.953 143 K CB -0.346 32.160 32.500 0.009 0.000 0.925 143 K HN 0.411 nan 8.250 nan 0.000 0.497 144 L N 0.181 121.401 121.223 -0.004 0.000 4.232 144 L HA -0.255 4.085 4.340 0.000 0.000 0.415 144 L C -0.273 176.591 176.870 -0.011 0.000 1.168 144 L CA 0.364 55.200 54.840 -0.007 0.000 0.966 144 L CB -2.056 40.001 42.059 -0.002 0.000 2.052 144 L HN 0.742 nan 8.230 nan 0.000 0.887 145 T N -1.344 113.202 114.554 -0.014 0.000 2.856 145 T HA 0.525 4.875 4.350 0.000 0.000 0.292 145 T C 1.098 175.778 174.700 -0.032 0.000 0.980 145 T CA 0.100 62.188 62.100 -0.020 0.000 1.091 145 T CB 2.003 70.859 68.868 -0.019 0.000 0.936 145 T HN 0.318 nan 8.240 nan 0.000 0.503 146 A N 2.748 125.547 122.820 -0.035 0.000 1.993 146 A HA 0.453 4.773 4.320 0.000 0.000 0.207 146 A C 1.081 178.631 177.584 -0.057 0.000 1.224 146 A CA 0.182 52.188 52.037 -0.051 0.000 0.749 146 A CB 0.102 19.077 19.000 -0.041 0.000 0.884 146 A HN 0.861 nan 8.150 nan 0.000 0.467 147 S N -1.445 114.233 115.700 -0.037 0.000 2.570 147 S HA 0.604 5.074 4.470 0.000 0.000 0.270 147 S C -0.479 174.109 174.600 -0.020 0.000 1.149 147 S CA 0.037 58.218 58.200 -0.030 0.000 0.837 147 S CB 1.277 64.465 63.200 -0.021 0.000 1.124 147 S HN 0.806 nan 8.310 nan 0.000 0.465 148 T N -1.388 113.157 114.554 -0.015 0.000 2.942 148 T HA 0.462 4.812 4.350 0.000 0.000 0.289 148 T C 1.000 175.697 174.700 -0.006 0.000 1.044 148 T CA -0.402 61.692 62.100 -0.010 0.000 1.023 148 T CB 0.979 69.841 68.868 -0.010 0.000 1.123 148 T HN 0.716 nan 8.240 nan 0.000 0.512 149 N N 1.234 119.931 118.700 -0.004 0.000 2.137 149 N HA -0.121 4.619 4.740 0.000 0.000 0.190 149 N C 1.548 177.056 175.510 -0.002 0.000 1.017 149 N CA 1.282 54.330 53.050 -0.003 0.000 0.859 149 N CB -0.811 37.675 38.487 -0.002 0.000 1.002 149 N HN 0.605 nan 8.380 nan 0.000 0.428 150 L N -1.153 120.068 121.223 -0.003 0.000 2.622 150 L HA 0.153 4.493 4.340 0.000 0.000 0.233 150 L C 1.338 178.207 176.870 -0.002 0.000 1.156 150 L CA 0.632 55.470 54.840 -0.003 0.000 0.866 150 L CB -0.568 41.489 42.059 -0.004 0.000 0.980 150 L HN 0.618 nan 8.230 nan 0.000 0.448 151 G N -0.601 108.199 108.800 -0.001 0.000 2.157 151 G HA2 -0.247 3.713 3.960 0.000 0.000 0.239 151 G HA3 -0.247 3.713 3.960 0.000 0.000 0.239 151 G C 0.352 175.257 174.900 0.008 0.000 0.982 151 G CA -0.091 45.011 45.100 0.003 0.000 0.650 151 G HN 0.492 nan 8.290 nan 0.000 0.527 152 A N -0.189 122.632 122.820 0.001 0.000 2.450 152 A HA 0.751 5.071 4.320 0.000 0.000 0.255 152 A C 1.191 178.772 177.584 -0.006 0.000 1.096 152 A CA 0.881 52.918 52.037 0.000 0.000 0.778 152 A CB 0.247 19.239 19.000 -0.014 0.000 1.031 152 A HN 0.556 nan 8.150 nan 0.000 0.494 153 R N 0.204 120.712 120.500 0.013 0.000 2.637 153 R HA 0.152 4.492 4.340 0.000 0.000 0.262 153 R C -0.730 175.374 176.300 -0.326 0.000 0.959 153 R CA 0.007 56.069 56.100 -0.062 0.000 1.061 153 R CB 0.554 30.896 30.300 0.070 0.000 1.610 153 R HN 0.886 nan 8.270 nan 0.000 0.548 154 H N -0.895 118.136 119.070 -0.066 0.000 2.980 154 H HA 0.474 5.030 4.556 0.000 0.000 0.367 154 H C -1.320 173.922 175.328 -0.143 0.000 1.206 154 H CA -0.658 55.333 56.048 -0.095 0.000 1.126 154 H CB 2.550 32.256 29.762 -0.094 0.000 1.838 154 H HN -0.249 nan 8.280 nan 0.000 0.552 155 V N 1.352 121.191 119.914 -0.124 0.000 2.444 155 V HA 0.256 4.376 4.120 0.000 0.000 0.294 155 V C -0.306 175.428 176.094 -0.599 0.000 1.022 155 V CA -0.749 61.364 62.300 -0.312 0.000 0.850 155 V CB 1.563 33.198 31.823 -0.313 0.000 0.992 155 V HN 0.735 nan 8.190 nan 0.000 0.426 156 E N 3.890 123.769 120.200 -0.535 0.000 2.151 156 E HA 0.587 4.937 4.350 0.000 0.000 0.275 156 E C -1.653 174.611 176.600 -0.560 0.000 0.936 156 E CA -0.564 55.540 56.400 -0.493 0.000 0.777 156 E CB 1.059 30.630 29.700 -0.215 0.000 1.108 156 E HN 0.489 nan 8.360 nan 0.000 0.401 157 F N 3.434 123.375 119.950 -0.015 0.000 2.427 157 F HA 0.377 4.904 4.527 0.000 0.000 0.346 157 F C -0.294 175.509 175.800 0.004 0.000 1.120 157 F CA -0.840 57.156 58.000 -0.007 0.000 1.033 157 F CB 1.471 40.463 39.000 -0.014 0.000 1.126 157 F HN 0.125 nan 8.300 nan 0.000 0.462 158 V N 2.177 122.190 119.914 0.165 0.000 2.555 158 V HA 0.534 4.654 4.120 0.000 0.000 0.302 158 V C -0.053 176.140 176.094 0.166 0.000 1.038 158 V CA -0.671 61.704 62.300 0.124 0.000 0.887 158 V CB 1.701 33.564 31.823 0.066 0.000 0.991 158 V HN 0.841 nan 8.190 nan 0.000 0.434 159 S N 2.308 118.129 115.700 0.202 0.000 2.738 159 S HA 0.492 4.962 4.470 0.000 0.000 0.284 159 S C 0.543 175.269 174.600 0.209 0.000 1.146 159 S CA -0.150 58.204 58.200 0.257 0.000 0.997 159 S CB 1.908 65.329 63.200 0.368 0.000 1.081 159 S HN 0.561 nan 8.310 nan 0.000 0.553 160 V N 1.525 121.581 119.914 0.237 0.000 3.621 160 V HA 0.185 4.305 4.120 0.000 0.000 0.285 160 V C 0.054 176.208 176.094 0.100 0.000 1.346 160 V CA 0.583 62.969 62.300 0.143 0.000 1.104 160 V CB -0.551 31.347 31.823 0.125 0.000 0.913 160 V HN 0.932 nan 8.190 nan 0.000 0.432 161 D N 0.747 121.240 120.400 0.154 0.000 2.398 161 D HA 0.162 4.802 4.640 0.000 0.000 0.264 161 D C 0.111 176.454 176.300 0.071 0.000 1.263 161 D CA -0.347 53.686 54.000 0.055 0.000 1.037 161 D CB 0.398 41.246 40.800 0.081 0.000 1.101 161 D HN 0.198 nan 8.370 nan 0.000 0.551 162 R N -1.187 119.333 120.500 0.035 0.000 2.483 162 R HA 0.501 4.841 4.340 0.000 0.000 0.303 162 R C -1.421 174.923 176.300 0.073 0.000 0.987 162 R CA -0.638 55.486 56.100 0.040 0.000 0.881 162 R CB 1.424 31.712 30.300 -0.020 0.000 1.177 162 R HN 0.408 nan 8.270 nan 0.000 0.451 163 C N 3.323 122.697 119.300 0.124 0.000 2.345 163 C HA 0.211 4.671 4.460 0.000 0.000 0.323 163 C C 1.616 176.669 174.990 0.105 0.000 1.276 163 C CA -0.864 58.255 59.018 0.170 0.000 1.543 163 C CB 1.399 29.316 27.740 0.296 0.000 2.211 163 C HN 0.899 nan 8.230 nan 0.000 0.493 164 K N 1.801 122.256 120.400 0.091 0.000 2.113 164 K HA -0.228 4.092 4.320 0.000 0.000 0.208 164 K C 0.903 177.463 176.600 -0.067 0.000 1.047 164 K CA 2.138 58.439 56.287 0.023 0.000 0.928 164 K CB 0.010 32.533 32.500 0.037 0.000 0.716 164 K HN 0.677 nan 8.250 nan 0.000 0.446 165 E N 1.063 121.190 120.200 -0.123 0.000 2.204 165 E HA -0.105 4.245 4.350 0.000 0.000 0.195 165 E C 1.170 177.490 176.600 -0.467 0.000 0.990 165 E CA 1.058 57.154 56.400 -0.507 0.000 0.821 165 E CB 0.069 29.175 29.700 -0.990 0.000 0.750 165 E HN 0.378 nan 8.360 nan 0.000 0.477 166 E N 0.311 120.414 120.200 -0.162 0.000 2.499 166 E HA 0.078 4.428 4.350 0.000 0.000 0.199 166 E C -0.371 176.210 176.600 -0.031 0.000 1.016 166 E CA -0.264 56.092 56.400 -0.072 0.000 0.933 166 E CB 0.138 29.865 29.700 0.045 0.000 1.050 166 E HN 0.100 nan 8.360 nan 0.000 0.462 167 N N 0.414 119.085 118.700 -0.048 0.000 2.758 167 N HA -0.230 4.510 4.740 0.000 0.000 0.248 167 N C 0.648 176.155 175.510 -0.004 0.000 1.076 167 N CA 1.316 54.350 53.050 -0.026 0.000 0.696 167 N CB -1.257 37.213 38.487 -0.028 0.000 0.979 167 N HN 0.474 nan 8.380 nan 0.000 0.550 168 G N -3.258 105.548 108.800 0.010 0.000 2.176 168 G HA2 -0.120 3.840 3.960 0.000 0.000 0.232 168 G HA3 -0.120 3.840 3.960 0.000 0.000 0.232 168 G C 0.626 175.544 174.900 0.031 0.000 0.986 168 G CA 0.475 45.586 45.100 0.017 0.000 0.643 168 G HN 0.985 nan 8.290 nan 0.000 0.522 169 G N 0.280 109.105 108.800 0.041 0.000 2.580 169 G HA2 0.661 4.621 3.960 0.000 0.000 0.278 169 G HA3 0.661 4.621 3.960 0.000 0.000 0.278 169 G C -2.074 172.887 174.900 0.103 0.000 1.212 169 G CA -0.559 44.576 45.100 0.058 0.000 0.939 169 G HN 0.260 nan 8.290 nan 0.000 0.513 170 P HA 0.161 nan 4.420 nan 0.000 0.281 170 P C -0.984 176.449 177.300 0.222 0.000 1.249 170 P CA -0.593 62.606 63.100 0.166 0.000 0.810 170 P CB 0.770 32.552 31.700 0.137 0.000 1.008 171 Y N 2.642 123.030 120.300 0.147 0.000 2.597 171 Y HA 0.108 4.658 4.550 0.000 0.000 0.336 171 Y C 0.449 176.428 175.900 0.132 0.000 1.216 171 Y CA 1.083 59.249 58.100 0.110 0.000 1.463 171 Y CB 0.405 38.874 38.460 0.015 0.000 1.303 171 Y HN 0.254 nan 8.280 nan 0.000 0.576 172 K N 4.130 124.269 120.400 -0.435 0.000 2.508 172 K HA 0.881 5.201 4.320 0.000 0.000 0.260 172 K C -1.557 174.836 176.600 -0.345 0.000 0.949 172 K CA -1.106 55.054 56.287 -0.212 0.000 0.834 172 K CB 2.180 34.631 32.500 -0.082 0.000 1.365 172 K HN 0.611 nan 8.250 nan 0.000 0.437 173 A N 0.614 123.397 122.820 -0.062 0.000 2.593 173 A HA 0.830 5.150 4.320 0.000 0.000 0.290 173 A C -1.290 176.316 177.584 0.037 0.000 1.126 173 A CA -0.611 51.432 52.037 0.010 0.000 0.695 173 A CB 1.783 20.851 19.000 0.114 0.000 1.290 173 A HN 0.737 nan 8.150 nan 0.000 0.414 174 S N -0.564 115.152 115.700 0.027 0.000 2.607 174 S HA 0.845 5.315 4.470 0.000 0.000 0.273 174 S C -0.684 173.952 174.600 0.060 0.000 1.148 174 S CA -0.113 58.054 58.200 -0.054 0.000 0.833 174 S CB 1.258 64.400 63.200 -0.097 0.000 1.130 174 S HN 2.039 nan 8.310 nan 0.000 0.470 175 I N -0.848 119.738 120.570 0.027 0.000 3.074 175 I HA 0.708 4.878 4.170 0.000 0.000 0.310 175 I C -0.167 175.944 176.117 -0.010 0.000 1.153 175 I CA -0.963 60.378 61.300 0.069 0.000 0.993 175 I CB 1.931 40.008 38.000 0.128 0.000 1.237 175 I HN 0.839 nan 8.210 nan 0.000 0.443 176 T N 1.043 115.553 114.554 -0.074 0.000 2.900 176 T HA 0.164 4.514 4.350 0.000 0.000 0.307 176 T C 1.210 175.795 174.700 -0.191 0.000 1.065 176 T CA -0.584 61.348 62.100 -0.280 0.000 1.105 176 T CB 1.287 70.016 68.868 -0.231 0.000 0.979 176 T HN 0.692 nan 8.240 nan 0.000 0.544 177 L N 1.479 122.557 121.223 -0.242 0.000 2.013 177 L HA -0.200 4.140 4.340 0.000 0.000 0.212 177 L C 2.819 179.636 176.870 -0.089 0.000 1.073 177 L CA 2.179 56.939 54.840 -0.134 0.000 0.753 177 L CB -0.996 40.987 42.059 -0.125 0.000 0.890 177 L HN 0.938 nan 8.230 nan 0.000 0.432 178 S N -0.598 115.043 115.700 -0.099 0.000 2.369 178 S HA -0.373 4.097 4.470 0.000 0.000 0.225 178 S C 1.737 176.311 174.600 -0.043 0.000 1.043 178 S CA 2.010 60.173 58.200 -0.061 0.000 1.074 178 S CB -0.546 62.619 63.200 -0.058 0.000 0.962 178 S HN 0.503 nan 8.310 nan 0.000 0.433 179 Q N 0.836 120.608 119.800 -0.046 0.000 2.124 179 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 179 Q C 2.247 178.233 176.000 -0.024 0.000 0.977 179 Q CA 1.215 57.000 55.803 -0.029 0.000 0.850 179 Q CB -0.349 28.372 28.738 -0.028 0.000 0.901 179 Q HN 0.609 nan 8.270 nan 0.000 0.429 180 A N -0.758 122.052 122.820 -0.016 0.000 2.015 180 A HA -0.104 4.216 4.320 0.000 0.000 0.219 180 A C 1.926 179.509 177.584 -0.002 0.000 1.163 180 A CA 1.745 53.790 52.037 0.013 0.000 0.646 180 A CB -0.215 18.791 19.000 0.009 0.000 0.806 180 A HN 0.361 nan 8.150 nan 0.000 0.448 181 T N -0.957 113.588 114.554 -0.015 0.000 3.040 181 T HA 0.112 4.462 4.350 0.000 0.000 0.266 181 T C 0.310 175.001 174.700 -0.014 0.000 1.005 181 T CA -0.239 61.853 62.100 -0.013 0.000 0.906 181 T CB -0.257 68.600 68.868 -0.018 0.000 1.082 181 T HN 0.420 nan 8.240 nan 0.000 0.531 182 N N 2.954 121.645 118.700 -0.016 0.000 2.437 182 N HA 0.193 4.933 4.740 0.000 0.000 0.243 182 N C -1.674 173.826 175.510 -0.017 0.000 1.041 182 N CA -2.203 50.841 53.050 -0.009 0.000 0.940 182 N CB 1.809 40.297 38.487 0.002 0.000 1.133 182 N HN 0.055 nan 8.380 nan 0.000 0.506 183 P HA -0.047 nan 4.420 nan 0.000 0.233 183 P C 0.546 177.824 177.300 -0.036 0.000 1.167 183 P CA 0.811 63.872 63.100 -0.066 0.000 0.770 183 P CB 0.583 32.235 31.700 -0.081 0.000 0.837 184 E N 0.003 120.214 120.200 0.019 0.000 2.347 184 E HA -0.006 4.344 4.350 0.000 0.000 0.196 184 E C 1.844 178.572 176.600 0.212 0.000 1.008 184 E CA 0.457 56.906 56.400 0.081 0.000 0.852 184 E CB -0.131 29.604 29.700 0.059 0.000 0.783 184 E HN 0.199 nan 8.360 nan 0.000 0.505 185 A N 0.933 123.841 122.820 0.147 0.000 2.167 185 A HA -0.086 4.234 4.320 0.000 0.000 0.214 185 A C 0.304 177.840 177.584 -0.081 0.000 1.151 185 A CA 0.566 52.682 52.037 0.133 0.000 0.735 185 A CB 0.169 19.177 19.000 0.013 0.000 0.802 185 A HN 0.175 nan 8.150 nan 0.000 0.467 186 D N -1.521 118.855 120.400 -0.041 0.000 2.945 186 D HA -0.125 4.515 4.640 0.000 0.000 0.225 186 D C -0.134 176.003 176.300 -0.271 0.000 1.158 186 D CA 0.992 54.913 54.000 -0.132 0.000 0.805 186 D CB -2.139 38.670 40.800 0.015 0.000 1.098 186 D HN 0.238 nan 8.370 nan 0.000 0.426 187 V N 0.848 120.617 119.914 -0.242 0.000 2.599 187 V HA 0.091 4.211 4.120 0.000 0.000 0.300 187 V C 1.022 176.981 176.094 -0.224 0.000 1.034 187 V CA 0.305 62.450 62.300 -0.259 0.000 1.115 187 V CB 1.056 32.780 31.823 -0.165 0.000 0.934 187 V HN 0.160 nan 8.190 nan 0.000 0.485 188 L N 5.584 126.645 121.223 -0.271 0.000 2.386 188 L HA 0.511 4.851 4.340 0.000 0.000 0.271 188 L C -0.509 176.224 176.870 -0.229 0.000 0.993 188 L CA -0.723 53.989 54.840 -0.213 0.000 0.819 188 L CB 2.079 44.015 42.059 -0.204 0.000 1.294 188 L HN 0.487 nan 8.230 nan 0.000 0.414 189 L N 4.060 125.194 121.223 -0.147 0.000 2.302 189 L HA 0.377 4.717 4.340 0.000 0.000 0.285 189 L C 0.330 177.113 176.870 -0.146 0.000 1.090 189 L CA -0.234 54.535 54.840 -0.119 0.000 0.866 189 L CB 0.980 43.033 42.059 -0.010 0.000 1.244 189 L HN 0.606 nan 8.230 nan 0.000 0.435 190 A N 3.201 125.916 122.820 -0.175 0.000 2.290 190 A HA 0.466 4.786 4.320 0.000 0.000 0.310 190 A C -0.067 177.456 177.584 -0.101 0.000 1.202 190 A CA -0.422 51.495 52.037 -0.200 0.000 0.837 190 A CB 0.364 19.338 19.000 -0.044 0.000 1.139 190 A HN 0.693 nan 8.150 nan 0.000 0.509 191 Y N -0.260 120.074 120.300 0.057 0.000 2.500 191 Y HA 0.510 5.060 4.550 0.000 0.000 0.246 191 Y C 0.148 176.087 175.900 0.065 0.000 1.146 191 Y CA -0.665 57.470 58.100 0.059 0.000 1.230 191 Y CB -0.052 38.440 38.460 0.055 0.000 1.214 191 Y HN 0.559 nan 8.280 nan 0.000 0.526 192 E N 1.593 121.816 120.200 0.040 0.000 2.317 192 E HA 0.556 4.906 4.350 0.000 0.000 0.270 192 E C -1.617 174.910 176.600 -0.121 0.000 0.885 192 E CA -1.040 55.370 56.400 0.016 0.000 0.760 192 E CB 2.788 32.501 29.700 0.022 0.000 1.227 192 E HN 0.228 nan 8.360 nan 0.000 0.434 193 M N 3.220 122.676 119.600 -0.240 0.000 2.224 193 M HA 0.311 4.791 4.480 0.000 0.000 0.281 193 M C -1.270 174.755 176.300 -0.458 0.000 1.025 193 M CA -0.307 54.669 55.300 -0.539 0.000 0.954 193 M CB 1.158 33.353 32.600 -0.675 0.000 1.639 193 M HN 0.468 nan 8.290 nan 0.000 0.461 194 N N 3.503 121.906 118.700 -0.495 0.000 2.727 194 N HA -0.191 4.549 4.740 0.000 0.000 0.249 194 N C 0.696 176.089 175.510 -0.195 0.000 1.048 194 N CA 1.792 54.650 53.050 -0.320 0.000 0.714 194 N CB -1.197 37.108 38.487 -0.304 0.000 0.959 194 N HN 1.228 nan 8.380 nan 0.000 0.544 195 G N -1.481 107.223 108.800 -0.160 0.000 2.267 195 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 195 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 195 G C -0.036 174.821 174.900 -0.072 0.000 0.998 195 G CA 0.892 45.938 45.100 -0.090 0.000 0.620 195 G HN 0.570 nan 8.290 nan 0.000 0.529 196 E N 0.768 120.906 120.200 -0.103 0.000 2.250 196 E HA 0.483 4.833 4.350 0.000 0.000 0.265 196 E C 0.010 176.573 176.600 -0.062 0.000 1.033 196 E CA -0.484 55.867 56.400 -0.082 0.000 0.888 196 E CB 0.568 30.205 29.700 -0.106 0.000 1.151 196 E HN 0.081 nan 8.360 nan 0.000 0.412 197 T N 1.525 116.056 114.554 -0.038 0.000 2.933 197 T HA -0.019 4.331 4.350 0.000 0.000 0.306 197 T C 0.397 175.076 174.700 -0.034 0.000 1.045 197 T CA -0.173 61.929 62.100 0.004 0.000 1.143 197 T CB -0.022 68.823 68.868 -0.039 0.000 1.003 197 T HN 0.220 nan 8.240 nan 0.000 0.540 198 L N 4.663 125.928 121.223 0.072 0.000 2.559 198 L HA 0.072 4.412 4.340 0.000 0.000 0.274 198 L C 0.810 177.712 176.870 0.053 0.000 1.205 198 L CA 0.507 55.395 54.840 0.079 0.000 0.907 198 L CB -0.190 41.985 42.059 0.194 0.000 1.153 198 L HN 0.606 nan 8.230 nan 0.000 0.490 199 N N 2.839 121.547 118.700 0.013 0.000 2.326 199 N HA 0.056 4.796 4.740 0.000 0.000 0.239 199 N C 1.016 176.645 175.510 0.199 0.000 1.301 199 N CA -0.345 52.719 53.050 0.022 0.000 0.909 199 N CB 0.628 39.194 38.487 0.132 0.000 1.156 199 N HN 0.604 nan 8.380 nan 0.000 0.462 200 R N 0.286 120.887 120.500 0.168 0.000 2.062 200 R HA -0.116 4.224 4.340 0.000 0.000 0.231 200 R C 1.081 177.656 176.300 0.458 0.000 1.136 200 R CA 1.310 57.609 56.100 0.332 0.000 0.948 200 R CB -0.208 30.187 30.300 0.159 0.000 0.845 200 R HN 0.616 nan 8.270 nan 0.000 0.430 201 D N -0.360 120.185 120.400 0.241 0.000 2.203 201 D HA -0.179 4.461 4.640 0.000 0.000 0.199 201 D C 1.147 177.429 176.300 -0.030 0.000 0.997 201 D CA 1.330 55.412 54.000 0.137 0.000 0.863 201 D CB -0.059 40.716 40.800 -0.043 0.000 0.928 201 D HN 0.418 nan 8.370 nan 0.000 0.458 202 H N -1.898 117.220 119.070 0.079 0.000 2.542 202 H HA 0.370 4.926 4.556 0.000 0.000 0.283 202 H C 1.144 176.326 175.328 -0.244 0.000 1.059 202 H CA 0.685 56.662 56.048 -0.119 0.000 1.162 202 H CB 1.078 30.753 29.762 -0.144 0.000 1.539 202 H HN 0.184 nan 8.280 nan 0.000 0.543 203 G N 1.316 110.023 108.800 -0.156 0.000 2.148 203 G HA2 -0.242 3.718 3.960 0.000 0.000 0.157 203 G HA3 -0.242 3.718 3.960 0.000 0.000 0.157 203 G C -0.105 174.798 174.900 0.006 0.000 1.012 203 G CA -0.445 44.244 45.100 -0.684 0.000 0.677 203 G HN 0.284 nan 8.290 nan 0.000 0.506 204 F N 2.384 122.438 119.950 0.173 0.000 2.608 204 F HA 0.458 4.985 4.527 0.000 0.000 0.380 204 F C -0.823 175.029 175.800 0.087 0.000 1.083 204 F CA -0.959 57.099 58.000 0.096 0.000 1.266 204 F CB 1.136 40.185 39.000 0.081 0.000 1.076 204 F HN -0.021 nan 8.300 nan 0.000 0.574 205 P HA 0.153 nan 4.420 nan 0.000 0.257 205 P C -0.884 176.254 177.300 -0.270 0.000 1.241 205 P CA 0.422 62.968 63.100 -0.924 0.000 0.816 205 P CB 0.639 31.509 31.700 -1.383 0.000 1.150 206 L N 0.262 121.363 121.223 -0.204 0.000 2.588 206 L HA 0.464 4.804 4.340 0.000 0.000 0.263 206 L C -0.888 175.944 176.870 -0.063 0.000 0.935 206 L CA -0.833 53.989 54.840 -0.029 0.000 0.891 206 L CB 1.771 43.880 42.059 0.085 0.000 1.318 206 L HN -0.141 nan 8.230 nan 0.000 0.409 207 R N 3.524 123.955 120.500 -0.115 0.000 2.854 207 R HA 0.908 5.248 4.340 0.000 0.000 0.271 207 R C -1.490 174.647 176.300 -0.271 0.000 0.994 207 R CA -0.971 54.991 56.100 -0.230 0.000 0.945 207 R CB 1.628 31.730 30.300 -0.331 0.000 1.194 207 R HN 0.276 nan 8.270 nan 0.000 0.476 208 V N 1.498 121.180 119.914 -0.387 0.000 2.649 208 V HA 0.299 4.419 4.120 0.000 0.000 0.292 208 V C -0.083 175.676 176.094 -0.559 0.000 1.055 208 V CA -0.640 61.330 62.300 -0.550 0.000 1.023 208 V CB 1.332 32.574 31.823 -0.969 0.000 0.992 208 V HN 0.511 nan 8.190 nan 0.000 0.480 209 V N 4.417 123.988 119.914 -0.572 0.000 2.444 209 V HA 0.361 4.481 4.120 0.000 0.000 0.294 209 V C -0.279 175.471 176.094 -0.574 0.000 1.022 209 V CA -0.501 61.392 62.300 -0.678 0.000 0.850 209 V CB 1.986 33.270 31.823 -0.899 0.000 0.992 209 V HN 0.636 nan 8.190 nan 0.000 0.426 210 V N 7.513 127.121 119.914 -0.509 0.000 2.257 210 V HA 0.330 4.450 4.120 0.000 0.000 0.269 210 V C -2.273 173.545 176.094 -0.460 0.000 1.040 210 V CA -1.767 60.277 62.300 -0.426 0.000 0.813 210 V CB 1.065 32.718 31.823 -0.284 0.000 1.065 210 V HN 0.712 nan 8.190 nan 0.000 0.457 211 P HA 0.287 nan 4.420 nan 0.000 0.272 211 P C 1.081 178.029 177.300 -0.587 0.000 1.223 211 P CA 0.703 63.337 63.100 -0.777 0.000 0.784 211 P CB 0.842 31.497 31.700 -1.742 0.000 0.923 212 G N -0.301 108.413 108.800 -0.143 0.000 2.166 212 G HA2 -0.189 3.771 3.960 0.000 0.000 0.260 212 G HA3 -0.189 3.771 3.960 0.000 0.000 0.260 212 G C -0.027 174.819 174.900 -0.090 0.000 0.986 212 G CA 0.168 45.261 45.100 -0.012 0.000 0.683 212 G HN 0.544 nan 8.290 nan 0.000 0.527 213 V N 1.351 121.303 119.914 0.064 0.000 2.914 213 V HA 0.667 4.787 4.120 0.000 0.000 0.314 213 V C 1.045 177.313 176.094 0.289 0.000 1.084 213 V CA -0.756 61.633 62.300 0.149 0.000 0.963 213 V CB 1.953 33.770 31.823 -0.010 0.000 1.025 213 V HN 0.630 nan 8.190 nan 0.000 0.432 214 I N 0.809 121.531 120.570 0.254 0.000 2.892 214 I HA 0.335 4.505 4.170 0.000 0.000 0.287 214 I C 1.641 177.701 176.117 -0.096 0.000 1.205 214 I CA 0.612 61.916 61.300 0.007 0.000 1.409 214 I CB 0.092 38.071 38.000 -0.034 0.000 1.367 214 I HN 0.684 nan 8.210 nan 0.000 0.597 215 G N 3.507 112.204 108.800 -0.171 0.000 2.556 215 G HA2 -0.356 3.604 3.960 0.000 0.000 0.220 215 G HA3 -0.356 3.604 3.960 0.000 0.000 0.220 215 G C 1.568 176.363 174.900 -0.174 0.000 1.156 215 G CA 1.161 46.177 45.100 -0.140 0.000 0.766 215 G HN 1.023 nan 8.290 nan 0.000 0.583 216 A N 0.107 122.770 122.820 -0.261 0.000 2.042 216 A HA -0.134 4.186 4.320 0.000 0.000 0.222 216 A C 2.424 179.975 177.584 -0.056 0.000 1.167 216 A CA 1.895 53.752 52.037 -0.301 0.000 0.649 216 A CB -0.269 18.175 19.000 -0.926 0.000 0.809 216 A HN 0.287 nan 8.150 nan 0.000 0.457 217 R N 0.102 120.556 120.500 -0.077 0.000 2.210 217 R HA 0.102 4.442 4.340 0.000 0.000 0.203 217 R C 0.366 176.624 176.300 -0.070 0.000 1.010 217 R CA 0.469 56.567 56.100 -0.003 0.000 1.008 217 R CB -0.713 29.578 30.300 -0.015 0.000 0.923 217 R HN 0.403 nan 8.270 nan 0.000 0.469 218 S N 1.828 117.419 115.700 -0.182 0.000 3.900 218 S HA 0.129 4.599 4.470 0.000 0.000 0.248 218 S C 0.253 174.676 174.600 -0.295 0.000 1.310 218 S CA -0.244 57.761 58.200 -0.325 0.000 0.915 218 S CB 0.115 63.063 63.200 -0.420 0.000 1.588 218 S HN -0.115 nan 8.310 nan 0.000 0.472 219 V N 3.904 123.691 119.914 -0.211 0.000 2.585 219 V HA 0.051 4.171 4.120 0.000 0.000 0.296 219 V C 0.686 176.622 176.094 -0.262 0.000 1.035 219 V CA 0.219 62.466 62.300 -0.089 0.000 1.084 219 V CB 0.284 32.164 31.823 0.095 0.000 0.953 219 V HN 0.585 nan 8.190 nan 0.000 0.483 220 K N 4.173 124.328 120.400 -0.408 0.000 2.098 220 K HA 0.360 4.680 4.320 0.000 0.000 0.258 220 K C -0.679 175.668 176.600 -0.423 0.000 0.973 220 K CA -0.551 55.277 56.287 -0.766 0.000 0.898 220 K CB 0.934 32.443 32.500 -1.653 0.000 1.057 220 K HN 0.697 nan 8.250 nan 0.000 0.447 221 W N 1.729 123.034 121.300 0.008 0.000 5.655 221 W HA -0.209 4.452 4.660 0.000 0.000 0.428 221 W C -0.887 175.695 176.519 0.105 0.000 1.712 221 W CA -0.597 56.764 57.345 0.027 0.000 0.956 221 W CB -1.888 27.588 29.460 0.027 0.000 2.931 221 W HN 0.341 nan 8.180 nan 0.000 1.293 222 L N 1.547 122.920 121.223 0.251 0.000 2.499 222 L HA -0.008 4.332 4.340 0.000 0.000 0.273 222 L C 1.441 178.459 176.870 0.247 0.000 1.195 222 L CA 1.004 55.980 54.840 0.227 0.000 0.882 222 L CB 0.262 42.426 42.059 0.175 0.000 1.133 222 L HN 0.153 nan 8.230 nan 0.000 0.483 223 D N -0.166 120.324 120.400 0.149 0.000 2.463 223 D HA 0.143 4.783 4.640 0.000 0.000 0.237 223 D C -0.423 175.869 176.300 -0.014 0.000 1.013 223 D CA 0.565 54.588 54.000 0.037 0.000 0.910 223 D CB 0.702 41.534 40.800 0.053 0.000 1.080 223 D HN 0.576 nan 8.370 nan 0.000 0.498 224 S N -0.640 115.084 115.700 0.040 0.000 2.537 224 S HA 0.519 4.989 4.470 0.000 0.000 0.270 224 S C -0.901 173.733 174.600 0.056 0.000 1.142 224 S CA -0.849 57.361 58.200 0.015 0.000 0.870 224 S CB 1.670 64.865 63.200 -0.007 0.000 1.112 224 S HN 0.083 nan 8.310 nan 0.000 0.466 225 I N 2.419 123.012 120.570 0.038 0.000 2.382 225 I HA 0.382 4.552 4.170 0.000 0.000 0.285 225 I C -0.613 175.481 176.117 -0.039 0.000 1.007 225 I CA -0.390 60.931 61.300 0.035 0.000 1.142 225 I CB 1.246 39.308 38.000 0.105 0.000 1.289 225 I HN 0.596 nan 8.210 nan 0.000 0.453 226 N N 6.663 125.301 118.700 -0.102 0.000 2.626 226 N HA 0.241 4.981 4.740 0.000 0.000 0.242 226 N C -0.930 174.513 175.510 -0.111 0.000 1.005 226 N CA -0.282 52.715 53.050 -0.088 0.000 0.905 226 N CB 1.836 40.274 38.487 -0.082 0.000 1.128 226 N HN 0.209 nan 8.380 nan 0.000 0.512 227 V N 5.664 125.531 119.914 -0.077 0.000 2.470 227 V HA 0.296 4.416 4.120 0.000 0.000 0.276 227 V C 0.761 176.829 176.094 -0.044 0.000 1.040 227 V CA -0.022 62.239 62.300 -0.066 0.000 1.008 227 V CB -0.005 31.791 31.823 -0.045 0.000 0.990 227 V HN 0.444 nan 8.190 nan 0.000 0.477 228 I N 2.143 122.696 120.570 -0.028 0.000 3.191 228 I HA 0.795 4.965 4.170 0.000 0.000 0.313 228 I C 0.796 176.929 176.117 0.026 0.000 1.193 228 I CA -1.045 60.247 61.300 -0.014 0.000 0.968 228 I CB 2.043 40.021 38.000 -0.037 0.000 1.262 228 I HN 0.406 nan 8.210 nan 0.000 0.456 229 A N 0.724 123.553 122.820 0.014 0.000 2.021 229 A HA 0.242 4.562 4.320 0.000 0.000 0.216 229 A C 0.802 178.425 177.584 0.065 0.000 1.163 229 A CA 0.908 52.969 52.037 0.039 0.000 0.676 229 A CB -0.195 18.810 19.000 0.009 0.000 0.818 229 A HN 0.795 nan 8.150 nan 0.000 0.453 230 E N -0.076 120.095 120.200 -0.048 0.000 2.378 230 E HA 0.279 4.629 4.350 0.000 0.000 0.265 230 E C -0.861 175.416 176.600 -0.539 0.000 0.932 230 E CA -0.722 55.532 56.400 -0.244 0.000 0.795 230 E CB 1.138 30.741 29.700 -0.163 0.000 1.296 230 E HN 0.588 nan 8.360 nan 0.000 0.438 231 E N 0.374 120.073 120.200 -0.836 0.000 2.418 231 E HA 0.041 4.391 4.350 0.000 0.000 0.261 231 E C -0.048 176.386 176.600 -0.277 0.000 1.070 231 E CA -0.191 55.810 56.400 -0.665 0.000 0.931 231 E CB 0.712 30.148 29.700 -0.441 0.000 0.954 231 E HN 0.294 nan 8.360 nan 0.000 0.439 232 S N 1.654 117.247 115.700 -0.179 0.000 2.552 232 S HA -0.071 4.399 4.470 0.000 0.000 0.289 232 S C 0.589 175.127 174.600 -0.103 0.000 1.304 232 S CA -0.297 57.831 58.200 -0.120 0.000 1.063 232 S CB 0.740 63.883 63.200 -0.094 0.000 0.848 232 S HN 0.556 nan 8.310 nan 0.000 0.499 233 Q N 3.163 122.912 119.800 -0.085 0.000 2.280 233 Q HA 0.229 4.569 4.340 0.000 0.000 0.202 233 Q C 1.012 176.975 176.000 -0.063 0.000 0.903 233 Q CA 0.203 55.962 55.803 -0.074 0.000 0.948 233 Q CB -0.185 28.517 28.738 -0.060 0.000 1.058 233 Q HN 0.821 nan 8.270 nan 0.000 0.493 234 G N -0.012 108.755 108.800 -0.056 0.000 2.559 234 G HA2 -0.004 3.956 3.960 0.000 0.000 0.235 234 G HA3 -0.004 3.956 3.960 0.000 0.000 0.235 234 G C 0.401 175.275 174.900 -0.043 0.000 1.266 234 G CA -0.490 44.595 45.100 -0.024 0.000 0.847 234 G HN 0.293 nan 8.290 nan 0.000 0.583 235 F N 1.192 121.020 119.950 -0.202 0.000 2.126 235 F HA -0.093 4.434 4.527 0.000 0.000 0.299 235 F C 1.994 177.493 175.800 -0.503 0.000 1.096 235 F CA 1.547 59.302 58.000 -0.409 0.000 1.255 235 F CB -0.070 38.561 39.000 -0.614 0.000 0.997 235 F HN 0.364 nan 8.300 nan 0.000 0.479 236 F N -0.740 119.261 119.950 0.084 0.000 2.748 236 F HA -0.056 4.471 4.527 0.000 0.000 0.299 236 F C 1.967 177.772 175.800 0.007 0.000 1.154 236 F CA 0.249 58.292 58.000 0.073 0.000 1.446 236 F CB -0.315 38.744 39.000 0.098 0.000 1.112 236 F HN 0.011 nan 8.300 nan 0.000 0.584 237 M N -0.978 118.635 119.600 0.022 0.000 2.486 237 M HA 0.022 4.502 4.480 0.000 0.000 0.264 237 M C 1.677 177.938 176.300 -0.065 0.000 1.125 237 M CA 1.025 56.328 55.300 0.005 0.000 1.144 237 M CB -0.382 32.204 32.600 -0.023 0.000 1.353 237 M HN 0.101 nan 8.290 nan 0.000 0.466 238 Q N 0.093 119.773 119.800 -0.200 0.000 2.394 238 Q HA 0.079 4.419 4.340 0.000 0.000 0.218 238 Q C 0.604 176.364 176.000 -0.400 0.000 0.907 238 Q CA 0.775 56.451 55.803 -0.212 0.000 0.919 238 Q CB 0.424 29.047 28.738 -0.191 0.000 1.051 238 Q HN 0.222 nan 8.270 nan 0.000 0.538 239 K N 0.691 120.513 120.400 -0.962 0.000 2.646 239 K HA 0.339 4.659 4.320 0.000 0.000 0.206 239 K C -0.586 174.854 176.600 -1.933 0.000 1.069 239 K CA -0.081 55.027 56.287 -1.966 0.000 1.067 239 K CB 1.006 32.214 32.500 -2.154 0.000 0.807 239 K HN -0.014 nan 8.250 nan 0.000 0.482 240 D N -1.019 118.884 120.400 -0.829 0.000 2.725 240 D HA 0.164 4.804 4.640 0.000 0.000 0.292 240 D C -0.825 175.559 176.300 0.141 0.000 1.288 240 D CA -0.481 53.369 54.000 -0.250 0.000 0.784 240 D CB 0.607 41.279 40.800 -0.214 0.000 1.308 240 D HN 0.012 nan 8.370 nan 0.000 0.429 241 Y N -0.504 119.941 120.300 0.242 0.000 3.108 241 Y HA -0.254 4.296 4.550 0.000 0.000 0.208 241 Y C 0.169 176.144 175.900 0.125 0.000 1.245 241 Y CA 0.965 59.180 58.100 0.192 0.000 1.171 241 Y CB -1.248 37.331 38.460 0.198 0.000 1.331 241 Y HN 0.074 nan 8.280 nan 0.000 0.534 242 K N -0.044 120.487 120.400 0.218 0.000 2.385 242 K HA 0.706 5.027 4.320 0.000 0.000 0.248 242 K C -0.547 175.985 176.600 -0.114 0.000 0.955 242 K CA -1.453 54.834 56.287 -0.001 0.000 0.816 242 K CB 1.843 34.277 32.500 -0.110 0.000 1.250 242 K HN 0.057 nan 8.250 nan 0.000 0.434 243 M N 3.264 122.709 119.600 -0.259 0.000 2.103 243 M HA 0.368 4.848 4.480 0.000 0.000 0.350 243 M C -1.781 174.355 176.300 -0.272 0.000 1.100 243 M CA -0.269 54.931 55.300 -0.166 0.000 1.042 243 M CB -0.029 32.526 32.600 -0.076 0.000 1.368 243 M HN 0.372 nan 8.290 nan 0.000 0.404 244 F N 5.708 125.594 119.950 -0.107 0.000 2.377 244 F HA 0.634 5.161 4.527 0.000 0.000 0.328 244 F C -1.681 174.074 175.800 -0.075 0.000 1.094 244 F CA -1.737 56.186 58.000 -0.128 0.000 1.093 244 F CB 0.365 39.224 39.000 -0.233 0.000 1.214 244 F HN 0.444 nan 8.300 nan 0.000 0.518 245 P HA 0.073 nan 4.420 nan 0.000 0.272 245 P C -2.327 175.064 177.300 0.153 0.000 1.230 245 P CA -1.291 61.874 63.100 0.108 0.000 0.788 245 P CB 0.537 32.280 31.700 0.071 0.000 0.949 246 P HA -0.166 nan 4.420 nan 0.000 0.218 246 P C 1.584 178.968 177.300 0.140 0.000 1.146 246 P CA 1.604 64.871 63.100 0.279 0.000 0.813 246 P CB -0.509 31.301 31.700 0.184 0.000 0.778 247 S N -1.874 113.864 115.700 0.062 0.000 2.474 247 S HA -0.017 4.453 4.470 0.000 0.000 0.235 247 S C 0.950 175.537 174.600 -0.020 0.000 0.997 247 S CA 0.202 58.403 58.200 0.001 0.000 0.949 247 S CB -1.165 62.031 63.200 -0.007 0.000 0.766 247 S HN -0.076 nan 8.310 nan 0.000 0.517 248 V N 4.071 123.980 119.914 -0.008 0.000 2.488 248 V HA 0.425 4.546 4.120 0.000 0.000 0.277 248 V C 0.167 176.172 176.094 -0.148 0.000 1.046 248 V CA -0.457 61.765 62.300 -0.130 0.000 0.986 248 V CB 0.422 32.111 31.823 -0.224 0.000 0.989 248 V HN 0.773 nan 8.190 nan 0.000 0.475 249 N N 2.409 120.979 118.700 -0.217 0.000 3.167 249 N HA 0.373 5.113 4.740 0.000 0.000 0.323 249 N C -0.132 175.204 175.510 -0.291 0.000 1.478 249 N CA -0.945 51.980 53.050 -0.209 0.000 0.753 249 N CB 0.615 39.073 38.487 -0.049 0.000 1.721 249 N HN 0.347 nan 8.380 nan 0.000 0.618 250 W N -0.709 120.570 121.300 -0.035 0.000 2.699 250 W HA 0.135 4.795 4.660 0.000 0.000 0.249 250 W C 0.546 177.038 176.519 -0.045 0.000 1.280 250 W CA 0.152 57.471 57.345 -0.043 0.000 1.345 250 W CB -0.094 29.372 29.460 0.010 0.000 1.128 250 W HN 0.481 nan 8.180 nan 0.000 0.642 251 D N -0.214 120.260 120.400 0.123 0.000 2.289 251 D HA -0.090 4.550 4.640 0.000 0.000 0.207 251 D C 1.382 177.683 176.300 0.001 0.000 0.966 251 D CA 1.161 55.200 54.000 0.064 0.000 0.868 251 D CB -0.272 40.559 40.800 0.051 0.000 0.943 251 D HN 0.394 nan 8.370 nan 0.000 0.514 252 N N 0.040 118.703 118.700 -0.062 0.000 2.181 252 N HA 0.010 4.750 4.740 0.000 0.000 0.207 252 N C 0.569 175.972 175.510 -0.177 0.000 1.182 252 N CA -0.377 52.616 53.050 -0.094 0.000 0.893 252 N CB -0.006 38.431 38.487 -0.083 0.000 1.032 252 N HN 0.054 nan 8.380 nan 0.000 0.513 253 I N 1.422 121.819 120.570 -0.289 0.000 2.821 253 I HA -0.072 4.098 4.170 0.000 0.000 0.294 253 I C -0.319 175.559 176.117 -0.399 0.000 1.210 253 I CA 0.474 61.447 61.300 -0.544 0.000 1.430 253 I CB 0.218 37.710 38.000 -0.846 0.000 1.356 253 I HN 0.341 nan 8.210 nan 0.000 0.563 254 N N 6.127 124.602 118.700 -0.375 0.000 2.524 254 N HA 0.167 4.907 4.740 0.000 0.000 0.261 254 N C 0.137 175.586 175.510 -0.102 0.000 0.998 254 N CA -0.836 52.115 53.050 -0.164 0.000 0.915 254 N CB 0.594 39.055 38.487 -0.042 0.000 1.187 254 N HN 0.705 nan 8.380 nan 0.000 0.507 255 W N 1.793 123.135 121.300 0.071 0.000 2.350 255 W HA -0.173 4.487 4.660 0.000 0.000 0.289 255 W C 2.480 179.080 176.519 0.135 0.000 1.215 255 W CA 0.849 58.296 57.345 0.170 0.000 1.236 255 W CB 0.039 29.527 29.460 0.046 0.000 1.130 255 W HN 0.603 nan 8.180 nan 0.000 0.541 256 S N -0.698 115.161 115.700 0.266 0.000 2.603 256 S HA -0.065 4.405 4.470 0.000 0.000 0.220 256 S C 1.657 176.317 174.600 0.101 0.000 0.967 256 S CA 0.712 59.004 58.200 0.153 0.000 0.920 256 S CB -0.693 62.568 63.200 0.102 0.000 0.773 256 S HN 0.198 nan 8.310 nan 0.000 0.529 257 S N 0.627 116.398 115.700 0.117 0.000 2.562 257 S HA 0.261 4.731 4.470 0.000 0.000 0.221 257 S C 0.717 175.320 174.600 0.004 0.000 0.975 257 S CA -0.472 57.768 58.200 0.066 0.000 0.918 257 S CB -0.089 63.156 63.200 0.075 0.000 0.772 257 S HN 0.284 nan 8.310 nan 0.000 0.531 258 R N 1.200 121.670 120.500 -0.050 0.000 2.750 258 R HA 0.509 4.849 4.340 0.000 0.000 0.281 258 R C -0.596 175.638 176.300 -0.109 0.000 0.972 258 R CA -0.678 55.306 56.100 -0.195 0.000 0.912 258 R CB 1.190 31.132 30.300 -0.596 0.000 1.187 258 R HN 0.203 nan 8.270 nan 0.000 0.464 259 R N 1.534 121.978 120.500 -0.095 0.000 2.531 259 R HA 0.347 4.687 4.340 0.000 0.000 0.273 259 R C -2.103 174.174 176.300 -0.038 0.000 1.070 259 R CA -2.192 53.882 56.100 -0.044 0.000 1.112 259 R CB -0.111 30.173 30.300 -0.027 0.000 1.049 259 R HN 0.311 nan 8.270 nan 0.000 0.508 260 P HA 0.009 nan 4.420 nan 0.000 0.267 260 P C -0.486 176.838 177.300 0.040 0.000 1.205 260 P CA -0.146 62.974 63.100 0.034 0.000 0.765 260 P CB 0.457 32.180 31.700 0.039 0.000 0.828 261 Q N 2.835 122.675 119.800 0.067 0.000 2.304 261 Q HA 0.257 4.597 4.340 0.000 0.000 0.260 261 Q C 0.222 176.276 176.000 0.089 0.000 0.965 261 Q CA 0.575 56.424 55.803 0.077 0.000 0.898 261 Q CB 0.518 29.321 28.738 0.108 0.000 1.196 261 Q HN 0.336 nan 8.270 nan 0.000 0.402 262 M N 0.769 120.418 119.600 0.083 0.000 2.893 262 M HA 0.228 4.708 4.480 0.000 0.000 0.201 262 M C 0.050 176.420 176.300 0.117 0.000 1.926 262 M CA 0.002 55.350 55.300 0.080 0.000 1.302 262 M CB -1.049 31.580 32.600 0.049 0.000 1.249 262 M HN 0.606 nan 8.290 nan 0.000 0.599 263 D N 1.343 121.783 120.400 0.066 0.000 2.362 263 D HA 0.272 4.912 4.640 0.000 0.000 0.238 263 D C -1.028 175.364 176.300 0.152 0.000 1.212 263 D CA 0.212 54.219 54.000 0.011 0.000 0.902 263 D CB 0.674 41.451 40.800 -0.039 0.000 1.180 263 D HN 0.108 nan 8.370 nan 0.000 0.445 264 F N -1.158 118.813 119.950 0.036 0.000 2.626 264 F HA 0.726 5.253 4.527 0.000 0.000 0.311 264 F C -2.809 173.021 175.800 0.049 0.000 1.088 264 F CA -2.015 56.007 58.000 0.036 0.000 0.949 264 F CB 1.137 40.154 39.000 0.028 0.000 1.322 264 F HN 0.072 nan 8.300 nan 0.000 0.461 265 P HA 0.323 nan 4.420 nan 0.000 0.289 265 P C -1.027 176.422 177.300 0.248 0.000 1.300 265 P CA -0.635 62.585 63.100 0.200 0.000 0.828 265 P CB 2.377 34.163 31.700 0.144 0.000 1.235 266 V N 0.780 120.794 119.914 0.166 0.000 2.585 266 V HA 0.139 4.259 4.120 0.000 0.000 0.296 266 V C -0.219 175.985 176.094 0.184 0.000 1.035 266 V CA 0.855 63.257 62.300 0.168 0.000 1.084 266 V CB -0.129 31.759 31.823 0.109 0.000 0.953 266 V HN 0.602 nan 8.190 nan 0.000 0.483 267 Q N 5.093 125.025 119.800 0.221 0.000 2.372 267 Q HA 0.742 5.082 4.340 0.000 0.000 0.273 267 Q C -0.996 175.135 176.000 0.219 0.000 1.078 267 Q CA -0.285 55.651 55.803 0.222 0.000 0.806 267 Q CB 2.502 31.405 28.738 0.274 0.000 1.332 267 Q HN 1.036 nan 8.270 nan 0.000 0.435 268 S N 1.033 116.805 115.700 0.120 0.000 2.556 268 S HA 1.026 5.496 4.470 0.000 0.000 0.271 268 S C -1.357 173.128 174.600 -0.191 0.000 1.135 268 S CA -0.443 57.755 58.200 -0.004 0.000 0.858 268 S CB 1.605 64.761 63.200 -0.075 0.000 1.114 268 S HN 1.005 nan 8.310 nan 0.000 0.468 269 A N 1.304 123.832 122.820 -0.486 0.000 2.547 269 A HA 0.740 5.060 4.320 0.000 0.000 0.297 269 A C -1.025 176.450 177.584 -0.181 0.000 1.056 269 A CA -0.837 50.914 52.037 -0.476 0.000 0.688 269 A CB 0.871 19.413 19.000 -0.764 0.000 1.282 269 A HN 0.865 nan 8.150 nan 0.000 0.400 270 I N 1.494 122.168 120.570 0.174 0.000 2.396 270 I HA 0.148 4.318 4.170 0.000 0.000 0.289 270 I C 0.434 176.595 176.117 0.074 0.000 1.056 270 I CA -0.154 61.280 61.300 0.222 0.000 1.365 270 I CB 1.022 39.236 38.000 0.356 0.000 1.407 270 I HN 0.723 nan 8.210 nan 0.000 0.509 271 C N 2.081 121.345 119.300 -0.060 0.000 3.364 271 C HA 0.000 4.460 4.460 0.000 0.000 0.340 271 C C 2.439 177.421 174.990 -0.014 0.000 1.336 271 C CA 0.316 59.319 59.018 -0.024 0.000 1.778 271 C CB -0.548 27.163 27.740 -0.049 0.000 2.398 271 C HN 0.900 nan 8.230 nan 0.000 0.667 272 S N 0.839 116.511 115.700 -0.046 0.000 2.522 272 S HA 0.137 4.607 4.470 0.000 0.000 0.227 272 S C 0.464 175.065 174.600 0.001 0.000 0.986 272 S CA 0.707 58.886 58.200 -0.033 0.000 0.929 272 S CB -0.558 62.605 63.200 -0.062 0.000 0.769 272 S HN 0.629 nan 8.310 nan 0.000 0.529 273 V N -2.756 117.171 119.914 0.021 0.000 3.159 273 V HA 0.691 4.811 4.120 0.000 0.000 0.308 273 V C -1.075 175.050 176.094 0.052 0.000 1.190 273 V CA -1.210 61.108 62.300 0.030 0.000 1.037 273 V CB 1.873 33.710 31.823 0.023 0.000 1.060 273 V HN -0.007 nan 8.190 nan 0.000 0.437 274 E N 0.935 121.161 120.200 0.043 0.000 2.312 274 E HA 0.313 4.663 4.350 0.000 0.000 0.259 274 E C 0.216 176.840 176.600 0.041 0.000 1.122 274 E CA -0.297 56.135 56.400 0.053 0.000 0.922 274 E CB 1.395 31.119 29.700 0.040 0.000 1.109 274 E HN 0.865 nan 8.360 nan 0.000 0.442 275 D N -0.367 120.061 120.400 0.047 0.000 2.218 275 D HA -0.055 4.585 4.640 0.000 0.000 0.204 275 D C -0.108 176.186 176.300 -0.009 0.000 0.976 275 D CA 0.962 54.965 54.000 0.006 0.000 0.853 275 D CB 0.335 41.156 40.800 0.035 0.000 0.939 275 D HN -0.058 nan 8.370 nan 0.000 0.481 276 V N 0.451 120.369 119.914 0.008 0.000 2.488 276 V HA 0.325 4.445 4.120 0.000 0.000 0.293 276 V C -0.909 175.190 176.094 0.009 0.000 1.027 276 V CA -0.710 61.593 62.300 0.004 0.000 0.862 276 V CB 1.842 33.669 31.823 0.007 0.000 1.008 276 V HN -0.104 nan 8.190 nan 0.000 0.428 277 Q N 5.002 124.805 119.800 0.005 0.000 2.305 277 Q HA 0.725 5.065 4.340 0.000 0.000 0.271 277 Q C -0.642 175.360 176.000 0.004 0.000 1.046 277 Q CA -0.742 55.066 55.803 0.008 0.000 0.798 277 Q CB 2.052 30.796 28.738 0.010 0.000 1.286 277 Q HN 0.786 nan 8.270 nan 0.000 0.435 278 M N 3.020 122.623 119.600 0.005 0.000 2.200 278 M HA 0.585 5.066 4.480 0.000 0.000 0.355 278 M C -0.649 175.652 176.300 0.003 0.000 1.283 278 M CA -0.504 54.798 55.300 0.003 0.000 1.124 278 M CB 0.746 33.349 32.600 0.004 0.000 1.625 278 M HN 0.282 nan 8.290 nan 0.000 0.463 279 V N 0.886 120.801 119.914 0.001 0.000 3.007 279 V HA 0.700 4.821 4.120 0.000 0.000 0.311 279 V C -0.652 175.442 176.094 -0.000 0.000 1.120 279 V CA -1.222 61.078 62.300 0.001 0.000 0.980 279 V CB 1.908 33.732 31.823 0.001 0.000 1.033 279 V HN 0.959 nan 8.190 nan 0.000 0.429 280 K N 1.533 121.933 120.400 0.000 0.000 2.322 280 K HA 0.447 4.767 4.320 0.000 0.000 0.283 280 K C -2.624 173.975 176.600 -0.001 0.000 1.042 280 K CA -1.175 55.112 56.287 -0.000 0.000 0.958 280 K CB 0.181 32.681 32.500 0.000 0.000 0.984 280 K HN 0.526 nan 8.250 nan 0.000 0.473 281 P HA -0.053 nan 4.420 nan 0.000 0.265 281 P C 0.363 177.662 177.300 -0.002 0.000 1.167 281 P CA 1.157 64.255 63.100 -0.003 0.000 0.760 281 P CB 0.322 32.020 31.700 -0.003 0.000 0.783 282 G N 1.612 110.411 108.800 -0.003 0.000 2.255 282 G HA2 -0.069 3.891 3.960 0.000 0.000 0.216 282 G HA3 -0.069 3.891 3.960 0.000 0.000 0.216 282 G C -1.375 173.523 174.900 -0.002 0.000 1.307 282 G CA -0.857 44.242 45.100 -0.002 0.000 1.162 282 G HN 0.473 nan 8.290 nan 0.000 0.494 283 K N 0.421 120.820 120.400 -0.001 0.000 2.316 283 K HA 0.485 4.805 4.320 0.000 0.000 0.289 283 K C -0.487 176.114 176.600 0.000 0.000 1.070 283 K CA -0.257 56.030 56.287 -0.000 0.000 0.928 283 K CB 2.086 34.586 32.500 0.000 0.000 1.039 283 K HN 0.842 nan 8.250 nan 0.000 0.480 284 V N 2.366 122.281 119.914 0.001 0.000 2.448 284 V HA 0.173 4.294 4.120 0.000 0.000 0.295 284 V C -0.189 175.908 176.094 0.005 0.000 1.025 284 V CA -0.540 61.761 62.300 0.002 0.000 0.859 284 V CB 1.726 33.550 31.823 0.002 0.000 0.988 284 V HN 0.831 nan 8.190 nan 0.000 0.431 285 S N 8.358 124.059 115.700 0.001 0.000 2.443 285 S HA 0.359 4.829 4.470 0.000 0.000 0.284 285 S C -0.147 174.451 174.600 -0.003 0.000 1.206 285 S CA -0.636 57.562 58.200 -0.003 0.000 1.074 285 S CB -0.273 62.919 63.200 -0.014 0.000 0.963 285 S HN 0.621 nan 8.310 nan 0.000 0.501 286 I N 5.619 126.199 120.570 0.017 0.000 2.281 286 I HA 0.349 4.519 4.170 0.000 0.000 0.293 286 I C 0.423 176.535 176.117 -0.008 0.000 1.085 286 I CA -0.066 61.257 61.300 0.038 0.000 1.257 286 I CB 0.168 38.230 38.000 0.104 0.000 1.430 286 I HN 0.666 nan 8.210 nan 0.000 0.489 287 K N 3.935 124.245 120.400 -0.149 0.000 2.259 287 K HA 0.781 5.101 4.320 0.000 0.000 0.252 287 K C -0.171 175.986 176.600 -0.738 0.000 0.936 287 K CA -0.517 55.526 56.287 -0.407 0.000 0.810 287 K CB 2.753 35.094 32.500 -0.265 0.000 1.143 287 K HN 0.763 nan 8.250 nan 0.000 0.427 288 G N 1.404 109.253 108.800 -1.585 0.000 2.650 288 G HA2 0.368 4.328 3.960 0.000 0.000 0.310 288 G HA3 0.368 4.328 3.960 0.000 0.000 0.310 288 G C -2.052 172.217 174.900 -1.052 0.000 1.270 288 G CA -0.664 43.585 45.100 -1.419 0.000 0.810 288 G HN 0.563 nan 8.290 nan 0.000 0.493 289 Y N -1.628 118.511 120.300 -0.268 0.000 2.602 289 Y HA 0.896 5.446 4.550 0.000 0.000 0.342 289 Y C -0.210 175.909 175.900 0.365 0.000 1.029 289 Y CA -1.684 56.401 58.100 -0.025 0.000 1.080 289 Y CB 1.809 40.212 38.460 -0.096 0.000 1.284 289 Y HN 1.132 nan 8.280 nan 0.000 0.485 290 A N 1.624 124.814 122.820 0.617 0.000 2.488 290 A HA 0.869 5.189 4.320 0.000 0.000 0.298 290 A C -1.715 176.141 177.584 0.454 0.000 1.044 290 A CA -0.477 51.832 52.037 0.452 0.000 0.693 290 A CB 1.255 20.396 19.000 0.236 0.000 1.272 290 A HN 1.335 nan 8.150 nan 0.000 0.402 291 V N -0.812 119.353 119.914 0.419 0.000 3.216 291 V HA 0.938 5.058 4.120 0.000 0.000 0.302 291 V C -0.136 176.162 176.094 0.341 0.000 1.286 291 V CA -0.567 61.965 62.300 0.388 0.000 1.048 291 V CB 1.438 33.531 31.823 0.449 0.000 1.081 291 V HN 1.328 nan 8.190 nan 0.000 0.442 292 S N -0.378 115.490 115.700 0.281 0.000 2.588 292 S HA 0.852 5.322 4.470 0.000 0.000 0.275 292 S C 0.013 174.492 174.600 -0.202 0.000 1.130 292 S CA 0.185 58.467 58.200 0.137 0.000 0.855 292 S CB 1.812 65.050 63.200 0.063 0.000 1.116 292 S HN 1.700 nan 8.310 nan 0.000 0.472 293 G N 0.306 108.636 108.800 -0.783 0.000 2.563 293 G HA2 0.492 4.452 3.960 0.000 0.000 0.283 293 G HA3 0.492 4.452 3.960 0.000 0.000 0.283 293 G C 1.008 175.663 174.900 -0.409 0.000 1.309 293 G CA -0.017 44.295 45.100 -1.314 0.000 1.022 293 G HN 1.958 nan 8.290 nan 0.000 0.501 294 G N -2.152 106.497 108.800 -0.250 0.000 2.168 294 G HA2 0.206 4.166 3.960 0.000 0.000 0.257 294 G HA3 0.206 4.166 3.960 0.000 0.000 0.257 294 G C 1.456 176.424 174.900 0.114 0.000 0.997 294 G CA 1.159 46.251 45.100 -0.014 0.000 0.708 294 G HN 2.552 nan 8.290 nan 0.000 0.520 295 G N -1.627 107.274 108.800 0.168 0.000 2.159 295 G HA2 -0.268 3.692 3.960 0.000 0.000 0.256 295 G HA3 -0.268 3.692 3.960 0.000 0.000 0.256 295 G C 0.390 175.227 174.900 -0.106 0.000 0.977 295 G CA 0.944 45.993 45.100 -0.085 0.000 0.652 295 G HN 1.020 nan 8.290 nan 0.000 0.531 296 R N 0.323 120.801 120.500 -0.036 0.000 2.410 296 R HA 0.537 4.877 4.340 0.000 0.000 0.288 296 R C 1.089 177.413 176.300 0.040 0.000 1.051 296 R CA 0.222 56.313 56.100 -0.015 0.000 1.021 296 R CB 1.055 31.347 30.300 -0.013 0.000 1.032 296 R HN 0.250 nan 8.270 nan 0.000 0.481 297 G N 1.857 110.699 108.800 0.071 0.000 2.568 297 G HA2 0.433 4.393 3.960 0.000 0.000 0.293 297 G HA3 0.433 4.393 3.960 0.000 0.000 0.293 297 G C -0.478 174.525 174.900 0.171 0.000 1.347 297 G CA -0.625 44.579 45.100 0.172 0.000 1.039 297 G HN 0.346 nan 8.290 nan 0.000 0.523 298 I N 0.658 121.378 120.570 0.250 0.000 2.382 298 I HA 0.242 4.412 4.170 0.000 0.000 0.285 298 I C 0.622 176.866 176.117 0.211 0.000 1.007 298 I CA -0.406 61.000 61.300 0.177 0.000 1.142 298 I CB 1.396 39.470 38.000 0.124 0.000 1.289 298 I HN 0.654 nan 8.210 nan 0.000 0.453 299 E N 6.098 126.364 120.200 0.111 0.000 2.170 299 E HA 0.027 4.377 4.350 0.000 0.000 0.191 299 E C 0.496 177.129 176.600 0.055 0.000 0.981 299 E CA 1.087 57.534 56.400 0.077 0.000 0.830 299 E CB 0.527 30.244 29.700 0.028 0.000 0.775 299 E HN 0.574 nan 8.360 nan 0.000 0.470 300 R N -0.920 119.592 120.500 0.020 0.000 2.594 300 R HA 0.449 4.789 4.340 0.000 0.000 0.265 300 R C -1.934 174.315 176.300 -0.085 0.000 1.070 300 R CA -0.594 55.489 56.100 -0.028 0.000 0.909 300 R CB 1.729 31.994 30.300 -0.058 0.000 1.243 300 R HN -0.063 nan 8.270 nan 0.000 0.455 301 V N 3.191 123.037 119.914 -0.114 0.000 2.448 301 V HA 0.370 4.490 4.120 0.000 0.000 0.295 301 V C -0.946 175.026 176.094 -0.203 0.000 1.025 301 V CA -0.727 61.431 62.300 -0.237 0.000 0.859 301 V CB 1.844 33.445 31.823 -0.370 0.000 0.988 301 V HN 0.752 nan 8.190 nan 0.000 0.431 302 D N 4.035 124.294 120.400 -0.235 0.000 2.185 302 D HA 0.715 5.355 4.640 0.000 0.000 0.247 302 D C -0.669 175.669 176.300 0.062 0.000 1.027 302 D CA -0.068 53.874 54.000 -0.096 0.000 0.861 302 D CB 2.130 42.795 40.800 -0.225 0.000 1.202 302 D HN 0.373 nan 8.370 nan 0.000 0.453 303 I N 1.095 121.773 120.570 0.180 0.000 2.498 303 I HA 0.354 4.524 4.170 0.000 0.000 0.290 303 I C -0.588 175.564 176.117 0.058 0.000 1.032 303 I CA -0.615 60.770 61.300 0.141 0.000 1.073 303 I CB 1.995 40.027 38.000 0.054 0.000 1.251 303 I HN 0.187 nan 8.210 nan 0.000 0.426 304 S N 5.938 121.528 115.700 -0.184 0.000 2.500 304 S HA 0.638 5.108 4.470 0.000 0.000 0.301 304 S C 0.020 174.426 174.600 -0.323 0.000 1.092 304 S CA -0.571 57.319 58.200 -0.518 0.000 1.030 304 S CB 1.244 63.606 63.200 -1.396 0.000 1.031 304 S HN 0.619 nan 8.310 nan 0.000 0.483 305 L N 3.151 124.219 121.223 -0.259 0.000 2.808 305 L HA 0.390 4.730 4.340 0.000 0.000 0.246 305 L C 0.341 177.114 176.870 -0.163 0.000 1.153 305 L CA -0.019 54.724 54.840 -0.161 0.000 0.956 305 L CB 0.214 42.212 42.059 -0.102 0.000 1.270 305 L HN 0.721 nan 8.230 nan 0.000 0.528 306 D N -0.746 119.518 120.400 -0.227 0.000 2.740 306 D HA 0.141 4.781 4.640 0.000 0.000 0.301 306 D C 0.967 177.164 176.300 -0.172 0.000 1.408 306 D CA 0.191 54.089 54.000 -0.170 0.000 0.808 306 D CB 0.614 41.320 40.800 -0.156 0.000 1.128 306 D HN 0.107 nan 8.370 nan 0.000 0.465 307 G N 0.139 108.828 108.800 -0.185 0.000 2.147 307 G HA2 -0.053 3.907 3.960 0.000 0.000 0.244 307 G HA3 -0.053 3.907 3.960 0.000 0.000 0.244 307 G C 1.140 175.964 174.900 -0.126 0.000 1.005 307 G CA 0.344 45.377 45.100 -0.111 0.000 0.713 307 G HN 1.414 nan 8.290 nan 0.000 0.515 308 G N -1.024 107.526 108.800 -0.417 0.000 2.147 308 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 308 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 308 G C 0.981 175.737 174.900 -0.239 0.000 1.005 308 G CA 1.348 46.093 45.100 -0.592 0.000 0.713 308 G HN 0.969 nan 8.290 nan 0.000 0.515 309 K N -0.413 119.849 120.400 -0.230 0.000 2.062 309 K HA 0.036 4.356 4.320 0.000 0.000 0.205 309 K C 0.918 177.462 176.600 -0.093 0.000 1.051 309 K CA 1.205 57.444 56.287 -0.080 0.000 0.941 309 K CB 0.007 32.468 32.500 -0.066 0.000 0.719 309 K HN 0.475 nan 8.250 nan 0.000 0.440 310 N N -0.935 117.583 118.700 -0.302 0.000 2.260 310 N HA 0.187 4.927 4.740 0.000 0.000 0.293 310 N C -1.596 173.700 175.510 -0.357 0.000 1.058 310 N CA -0.472 52.473 53.050 -0.175 0.000 0.824 310 N CB 1.538 39.974 38.487 -0.085 0.000 1.551 310 N HN -0.042 nan 8.380 nan 0.000 0.475 311 W N 0.592 121.856 121.300 -0.059 0.000 2.864 311 W HA 0.678 5.338 4.660 0.000 0.000 0.343 311 W C -0.400 176.080 176.519 -0.065 0.000 1.109 311 W CA -0.681 56.614 57.345 -0.083 0.000 1.192 311 W CB 1.331 30.716 29.460 -0.125 0.000 1.426 311 W HN -0.019 nan 8.180 nan 0.000 0.529 312 V N 1.081 121.090 119.914 0.158 0.000 2.876 312 V HA 0.358 4.478 4.120 0.000 0.000 0.312 312 V C -0.728 175.407 176.094 0.067 0.000 1.085 312 V CA -1.280 61.068 62.300 0.080 0.000 0.945 312 V CB 2.043 33.889 31.823 0.038 0.000 1.017 312 V HN 0.557 nan 8.190 nan 0.000 0.428 313 E N 2.678 122.902 120.200 0.039 0.000 2.197 313 E HA 0.709 5.059 4.350 0.000 0.000 0.281 313 E C -0.219 176.395 176.600 0.023 0.000 0.995 313 E CA -0.367 56.044 56.400 0.018 0.000 0.808 313 E CB 1.679 31.384 29.700 0.008 0.000 1.093 313 E HN 0.896 nan 8.360 nan 0.000 0.394 314 A N 3.227 126.057 122.820 0.015 0.000 2.257 314 A HA 0.478 4.798 4.320 0.000 0.000 0.289 314 A C 0.020 177.641 177.584 0.062 0.000 1.095 314 A CA -0.228 51.843 52.037 0.056 0.000 0.836 314 A CB 0.817 19.873 19.000 0.093 0.000 1.111 314 A HN 0.782 nan 8.150 nan 0.000 0.497 315 S N -0.011 115.740 115.700 0.085 0.000 2.672 315 S HA 0.697 5.167 4.470 0.000 0.000 0.276 315 S C -0.140 174.515 174.600 0.092 0.000 1.207 315 S CA -0.666 57.577 58.200 0.072 0.000 1.002 315 S CB 0.795 64.026 63.200 0.052 0.000 0.998 315 S HN 1.044 nan 8.310 nan 0.000 0.542 316 R N 0.193 120.741 120.500 0.079 0.000 2.673 316 R HA 0.708 5.048 4.340 0.000 0.000 0.281 316 R C -1.718 174.587 176.300 0.008 0.000 0.991 316 R CA -0.630 55.497 56.100 0.045 0.000 0.896 316 R CB 1.490 31.811 30.300 0.034 0.000 1.201 316 R HN 0.656 nan 8.270 nan 0.000 0.457 317 T N 1.672 116.157 114.554 -0.114 0.000 2.923 317 T HA 0.302 4.652 4.350 0.000 0.000 0.311 317 T C -0.376 174.175 174.700 -0.248 0.000 1.183 317 T CA -0.623 61.408 62.100 -0.115 0.000 1.020 317 T CB 2.597 71.412 68.868 -0.087 0.000 1.165 317 T HN 0.645 nan 8.240 nan 0.000 0.482 318 Q N 0.659 120.285 119.800 -0.290 0.000 3.062 318 Q HA 0.363 4.703 4.340 0.000 0.000 0.214 318 Q C -0.267 175.122 176.000 -1.020 0.000 1.160 318 Q CA -0.777 54.638 55.803 -0.647 0.000 0.318 318 Q CB 0.239 28.701 28.738 -0.461 0.000 5.730 318 Q HN 0.598 nan 8.270 nan 0.000 0.318 319 E N 2.824 122.408 120.200 -1.027 0.000 2.529 319 E HA -0.019 4.331 4.350 0.000 0.000 0.259 319 E C -2.324 174.131 176.600 -0.242 0.000 0.966 319 E CA -0.967 55.120 56.400 -0.521 0.000 0.937 319 E CB 0.421 29.985 29.700 -0.228 0.000 0.923 319 E HN 0.080 nan 8.360 nan 0.000 0.468 320 P HA 0.080 nan 4.420 nan 0.000 0.271 320 P C 0.713 177.985 177.300 -0.047 0.000 1.218 320 P CA 0.487 63.549 63.100 -0.063 0.000 0.780 320 P CB 1.190 32.880 31.700 -0.017 0.000 0.901 321 G N 1.586 110.363 108.800 -0.038 0.000 3.757 321 G HA2 -0.286 3.674 3.960 0.000 0.000 0.215 321 G HA3 -0.286 3.674 3.960 0.000 0.000 0.215 321 G C 0.370 175.251 174.900 -0.033 0.000 1.411 321 G CA 0.268 45.351 45.100 -0.028 0.000 0.896 321 G HN 0.797 nan 8.290 nan 0.000 0.581 322 K N 2.030 122.404 120.400 -0.043 0.000 2.586 322 K HA 0.058 4.378 4.320 0.000 0.000 0.280 322 K C 0.436 177.011 176.600 -0.041 0.000 0.972 322 K CA 0.637 56.895 56.287 -0.049 0.000 1.040 322 K CB 0.194 32.657 32.500 -0.061 0.000 0.870 322 K HN 0.578 nan 8.250 nan 0.000 0.497 323 Q N 3.727 123.499 119.800 -0.046 0.000 2.256 323 Q HA 0.044 4.384 4.340 0.000 0.000 0.254 323 Q C -1.409 174.575 176.000 -0.026 0.000 0.916 323 Q CA -0.622 55.163 55.803 -0.029 0.000 0.932 323 Q CB 0.716 29.428 28.738 -0.043 0.000 1.207 323 Q HN 0.538 nan 8.270 nan 0.000 0.426 324 Y N 5.128 125.375 120.300 -0.088 0.000 2.402 324 Y HA 0.354 4.904 4.550 0.000 0.000 0.333 324 Y C -1.038 174.818 175.900 -0.072 0.000 1.076 324 Y CA -0.120 57.931 58.100 -0.083 0.000 1.299 324 Y CB 0.369 38.799 38.460 -0.050 0.000 1.197 324 Y HN 0.536 nan 8.280 nan 0.000 0.517 325 I N 5.205 125.253 120.570 -0.870 0.000 2.498 325 I HA 0.165 4.335 4.170 0.000 0.000 0.290 325 I C 0.782 176.361 176.117 -0.897 0.000 1.032 325 I CA -0.417 60.439 61.300 -0.740 0.000 1.073 325 I CB 2.122 39.894 38.000 -0.381 0.000 1.251 325 I HN 0.670 nan 8.210 nan 0.000 0.426 326 S N 3.758 119.103 115.700 -0.592 0.000 2.338 326 S HA -0.012 4.458 4.470 0.000 0.000 0.218 326 S C 0.740 175.268 174.600 -0.120 0.000 1.032 326 S CA 1.362 59.379 58.200 -0.306 0.000 0.999 326 S CB 0.051 63.215 63.200 -0.059 0.000 0.905 326 S HN 0.660 nan 8.310 nan 0.000 0.439 327 E N 1.119 121.281 120.200 -0.063 0.000 2.267 327 E HA 0.307 4.657 4.350 0.000 0.000 0.241 327 E C -1.001 175.589 176.600 -0.016 0.000 0.950 327 E CA -0.248 56.127 56.400 -0.042 0.000 0.776 327 E CB 0.646 30.317 29.700 -0.047 0.000 1.207 327 E HN 0.361 nan 8.360 nan 0.000 0.436 328 H N 0.299 119.292 119.070 -0.128 0.000 3.046 328 H HA 0.080 4.636 4.556 0.000 0.000 0.363 328 H C 0.751 176.021 175.328 -0.098 0.000 1.203 328 H CA -0.317 55.661 56.048 -0.118 0.000 1.169 328 H CB 1.793 31.465 29.762 -0.150 0.000 1.851 328 H HN 0.378 nan 8.280 nan 0.000 0.546 329 S N 1.634 117.495 115.700 0.268 0.000 2.383 329 S HA -0.203 4.267 4.470 0.000 0.000 0.229 329 S C 1.835 176.517 174.600 0.137 0.000 1.030 329 S CA 1.597 59.890 58.200 0.156 0.000 1.002 329 S CB -0.361 62.918 63.200 0.131 0.000 0.829 329 S HN 0.569 nan 8.310 nan 0.000 0.467 330 S N 1.846 117.636 115.700 0.149 0.000 2.481 330 S HA 0.065 4.535 4.470 0.000 0.000 0.231 330 S C 0.980 175.562 174.600 -0.031 0.000 0.996 330 S CA 0.171 58.351 58.200 -0.033 0.000 0.942 330 S CB -0.843 62.230 63.200 -0.212 0.000 0.768 330 S HN 0.700 nan 8.310 nan 0.000 0.520 331 S N 1.443 117.127 115.700 -0.026 0.000 2.584 331 S HA 0.399 4.869 4.470 0.000 0.000 0.273 331 S C -0.806 173.844 174.600 0.082 0.000 1.311 331 S CA -0.779 57.450 58.200 0.049 0.000 1.034 331 S CB 0.687 63.887 63.200 0.000 0.000 0.939 331 S HN 0.135 nan 8.310 nan 0.000 0.513 332 D N 1.550 122.057 120.400 0.178 0.000 2.468 332 D HA 0.158 4.798 4.640 0.000 0.000 0.218 332 D C 1.202 177.579 176.300 0.129 0.000 1.155 332 D CA -0.282 53.825 54.000 0.179 0.000 0.924 332 D CB 0.914 41.924 40.800 0.350 0.000 1.029 332 D HN 0.763 nan 8.370 nan 0.000 0.515 333 K N 0.792 121.123 120.400 -0.115 0.000 2.288 333 K HA -0.090 4.230 4.320 0.000 0.000 0.201 333 K C 0.879 177.386 176.600 -0.154 0.000 1.048 333 K CA 0.508 56.664 56.287 -0.218 0.000 0.956 333 K CB 0.007 32.203 32.500 -0.508 0.000 0.746 333 K HN 0.350 nan 8.250 nan 0.000 0.461 334 W N 1.755 123.125 121.300 0.116 0.000 3.345 334 W HA 0.316 4.976 4.660 0.000 0.000 0.282 334 W C 0.447 177.041 176.519 0.124 0.000 1.302 334 W CA -0.834 56.564 57.345 0.089 0.000 1.724 334 W CB 0.444 29.943 29.460 0.064 0.000 1.104 334 W HN 0.082 nan 8.180 nan 0.000 0.694 335 A N 0.426 123.466 122.820 0.366 0.000 2.384 335 A HA 0.653 4.973 4.320 0.000 0.000 0.312 335 A C -0.573 177.262 177.584 0.418 0.000 1.113 335 A CA -0.878 51.357 52.037 0.329 0.000 0.779 335 A CB 0.492 19.713 19.000 0.369 0.000 1.307 335 A HN 0.206 nan 8.150 nan 0.000 0.436 336 W N 0.774 122.167 121.300 0.155 0.000 1.975 336 W HA 0.512 5.172 4.660 0.000 0.000 0.359 336 W C -0.889 175.724 176.519 0.155 0.000 1.363 336 W CA -1.083 56.347 57.345 0.140 0.000 1.376 336 W CB -0.943 28.557 29.460 0.068 0.000 1.231 336 W HN 0.336 nan 8.180 nan 0.000 0.641 337 V N 2.594 122.666 119.914 0.264 0.000 2.531 337 V HA 0.309 4.429 4.120 0.000 0.000 0.301 337 V C 0.067 176.095 176.094 -0.110 0.000 1.034 337 V CA -1.139 61.125 62.300 -0.061 0.000 0.865 337 V CB 1.187 32.896 31.823 -0.189 0.000 0.995 337 V HN 0.481 nan 8.190 nan 0.000 0.424 338 L N 5.840 126.923 121.223 -0.233 0.000 2.305 338 L HA 0.577 4.917 4.340 0.000 0.000 0.281 338 L C -0.382 176.436 176.870 -0.088 0.000 1.085 338 L CA -0.225 54.457 54.840 -0.264 0.000 0.813 338 L CB 0.650 42.500 42.059 -0.348 0.000 1.157 338 L HN 0.716 nan 8.230 nan 0.000 0.436 339 F N 1.000 120.867 119.950 -0.138 0.000 2.522 339 F HA 0.812 5.339 4.527 0.000 0.000 0.324 339 F C -0.354 175.403 175.800 -0.072 0.000 1.077 339 F CA -0.996 56.950 58.000 -0.090 0.000 0.944 339 F CB 1.530 40.488 39.000 -0.070 0.000 1.175 339 F HN 0.451 nan 8.300 nan 0.000 0.468 340 E N 2.334 122.618 120.200 0.141 0.000 2.331 340 E HA 0.779 5.129 4.350 0.000 0.000 0.275 340 E C -2.075 174.600 176.600 0.125 0.000 0.895 340 E CA -0.882 55.556 56.400 0.063 0.000 0.753 340 E CB 1.965 31.651 29.700 -0.022 0.000 1.216 340 E HN 1.162 nan 8.360 nan 0.000 0.434 341 A N 2.830 125.717 122.820 0.112 0.000 2.437 341 A HA 0.607 4.927 4.320 0.000 0.000 0.293 341 A C -0.842 176.772 177.584 0.050 0.000 1.038 341 A CA -0.735 51.352 52.037 0.083 0.000 0.708 341 A CB 1.814 20.875 19.000 0.101 0.000 1.251 341 A HN 0.518 nan 8.150 nan 0.000 0.409 342 T N 3.134 117.707 114.554 0.031 0.000 2.771 342 T HA 0.572 4.922 4.350 0.000 0.000 0.291 342 T C 0.233 174.942 174.700 0.016 0.000 0.954 342 T CA 0.229 62.340 62.100 0.019 0.000 1.045 342 T CB -0.171 68.704 68.868 0.011 0.000 0.917 342 T HN 0.712 nan 8.240 nan 0.000 0.484 343 I N -0.111 120.467 120.570 0.012 0.000 2.957 343 I HA 0.710 4.880 4.170 0.000 0.000 0.310 343 I C -0.898 175.219 176.117 0.000 0.000 1.063 343 I CA -1.075 60.228 61.300 0.005 0.000 1.033 343 I CB 2.218 40.221 38.000 0.005 0.000 1.230 343 I HN 0.235 nan 8.210 nan 0.000 0.447 344 D N 3.405 123.802 120.400 -0.004 0.000 2.381 344 D HA 0.444 5.084 4.640 0.000 0.000 0.235 344 D C -0.894 175.400 176.300 -0.010 0.000 1.068 344 D CA -0.019 53.978 54.000 -0.006 0.000 0.832 344 D CB 2.193 42.990 40.800 -0.006 0.000 1.101 344 D HN 0.550 nan 8.370 nan 0.000 0.515 345 V N 1.271 121.180 119.914 -0.008 0.000 2.384 345 V HA 0.594 4.714 4.120 0.000 0.000 0.287 345 V C 0.670 176.759 176.094 -0.009 0.000 1.020 345 V CA -0.598 61.696 62.300 -0.010 0.000 0.850 345 V CB 1.427 33.244 31.823 -0.009 0.000 0.987 345 V HN 0.489 nan 8.190 nan 0.000 0.436 346 S N 2.228 117.922 115.700 -0.010 0.000 2.733 346 S HA 0.342 4.812 4.470 0.000 0.000 0.247 346 S C 0.192 174.786 174.600 -0.009 0.000 1.043 346 S CA 0.134 58.329 58.200 -0.009 0.000 1.066 346 S CB 0.106 63.300 63.200 -0.009 0.000 1.045 346 S HN 1.077 nan 8.310 nan 0.000 0.586 347 Q N 0.139 119.933 119.800 -0.011 0.000 2.575 347 Q HA 0.343 4.683 4.340 0.000 0.000 0.290 347 Q C -1.643 174.349 176.000 -0.013 0.000 0.963 347 Q CA -0.474 55.322 55.803 -0.012 0.000 0.783 347 Q CB 1.350 30.079 28.738 -0.014 0.000 1.467 347 Q HN 0.120 nan 8.270 nan 0.000 0.402 348 T N 2.162 116.709 114.554 -0.013 0.000 2.817 348 T HA 0.279 4.629 4.350 0.000 0.000 0.295 348 T C -0.931 173.758 174.700 -0.018 0.000 0.958 348 T CA 0.688 62.780 62.100 -0.013 0.000 1.157 348 T CB 0.112 68.974 68.868 -0.011 0.000 0.898 348 T HN 0.423 nan 8.240 nan 0.000 0.536 349 T N 4.366 118.907 114.554 -0.020 0.000 2.881 349 T HA 0.251 4.601 4.350 0.000 0.000 0.291 349 T C -0.320 174.362 174.700 -0.031 0.000 0.990 349 T CA -0.711 61.372 62.100 -0.028 0.000 0.976 349 T CB 1.529 70.379 68.868 -0.029 0.000 0.970 349 T HN 0.585 nan 8.240 nan 0.000 0.438 350 E N 2.823 123.000 120.200 -0.037 0.000 2.166 350 E HA 0.317 4.667 4.350 0.000 0.000 0.279 350 E C -0.307 176.260 176.600 -0.054 0.000 1.095 350 E CA -0.362 56.014 56.400 -0.040 0.000 0.888 350 E CB 0.667 30.345 29.700 -0.037 0.000 1.041 350 E HN 0.457 nan 8.360 nan 0.000 0.414 351 V N 6.282 126.170 119.914 -0.043 0.000 2.427 351 V HA 0.520 4.640 4.120 0.000 0.000 0.286 351 V C -0.554 175.528 176.094 -0.020 0.000 1.034 351 V CA -0.447 61.829 62.300 -0.040 0.000 0.893 351 V CB 0.998 32.813 31.823 -0.013 0.000 0.982 351 V HN 0.561 nan 8.190 nan 0.000 0.452 352 I N 6.115 126.671 120.570 -0.024 0.000 2.509 352 I HA 0.813 4.983 4.170 0.000 0.000 0.293 352 I C 0.060 176.255 176.117 0.131 0.000 1.020 352 I CA -0.797 60.545 61.300 0.071 0.000 1.088 352 I CB 1.975 40.038 38.000 0.104 0.000 1.267 352 I HN 0.804 nan 8.210 nan 0.000 0.430 353 A N 6.154 129.066 122.820 0.152 0.000 2.355 353 A HA 0.844 5.164 4.320 0.000 0.000 0.317 353 A C -0.838 176.709 177.584 -0.063 0.000 1.094 353 A CA -0.602 51.446 52.037 0.019 0.000 0.764 353 A CB 1.252 20.217 19.000 -0.058 0.000 1.230 353 A HN 0.790 nan 8.150 nan 0.000 0.448 354 K N 0.896 121.139 120.400 -0.261 0.000 2.508 354 K HA 0.863 5.183 4.320 0.000 0.000 0.260 354 K C -0.802 175.577 176.600 -0.370 0.000 0.949 354 K CA -0.647 55.413 56.287 -0.378 0.000 0.834 354 K CB 2.320 34.343 32.500 -0.794 0.000 1.365 354 K HN 0.927 nan 8.250 nan 0.000 0.437 355 A N 1.361 124.033 122.820 -0.246 0.000 2.380 355 A HA 0.740 5.060 4.320 0.000 0.000 0.315 355 A C -1.206 176.305 177.584 -0.121 0.000 1.101 355 A CA -0.853 51.076 52.037 -0.180 0.000 0.771 355 A CB 1.849 20.793 19.000 -0.094 0.000 1.287 355 A HN 0.390 nan 8.150 nan 0.000 0.436 356 V N 2.952 122.810 119.914 -0.094 0.000 2.525 356 V HA 0.351 4.471 4.120 0.000 0.000 0.299 356 V C -0.879 175.208 176.094 -0.011 0.000 1.034 356 V CA -0.760 61.504 62.300 -0.060 0.000 0.863 356 V CB 1.641 33.406 31.823 -0.097 0.000 0.999 356 V HN 1.094 nan 8.190 nan 0.000 0.423 357 D N 3.168 123.575 120.400 0.012 0.000 2.411 357 D HA 0.149 4.789 4.640 0.000 0.000 0.251 357 D C 1.360 177.675 176.300 0.024 0.000 1.201 357 D CA 0.068 54.090 54.000 0.037 0.000 0.996 357 D CB 1.137 41.965 40.800 0.045 0.000 1.101 357 D HN 0.421 nan 8.370 nan 0.000 0.504 358 S N -0.678 115.041 115.700 0.033 0.000 2.440 358 S HA -0.122 4.348 4.470 0.000 0.000 0.238 358 S C 1.647 176.248 174.600 0.001 0.000 1.010 358 S CA 0.705 58.915 58.200 0.016 0.000 0.972 358 S CB -0.599 62.607 63.200 0.011 0.000 0.774 358 S HN 0.690 nan 8.310 nan 0.000 0.501 359 A N 0.286 123.107 122.820 0.001 0.000 2.370 359 A HA 0.766 5.086 4.320 0.000 0.000 0.238 359 A C 1.468 179.050 177.584 -0.004 0.000 1.289 359 A CA 0.467 52.502 52.037 -0.004 0.000 0.885 359 A CB -0.966 18.031 19.000 -0.004 0.000 0.961 359 A HN 1.467 nan 8.150 nan 0.000 0.499 360 A N -0.502 122.314 122.820 -0.005 0.000 2.945 360 A HA -0.191 4.129 4.320 0.000 0.000 0.263 360 A C 0.345 177.924 177.584 -0.007 0.000 1.293 360 A CA 0.813 52.843 52.037 -0.012 0.000 0.944 360 A CB -2.599 16.393 19.000 -0.014 0.000 1.093 360 A HN 0.579 nan 8.150 nan 0.000 0.786 361 N N -0.167 118.535 118.700 0.004 0.000 2.454 361 N HA 0.346 5.086 4.740 0.000 0.000 0.254 361 N C 0.459 175.977 175.510 0.015 0.000 1.228 361 N CA 0.961 54.020 53.050 0.015 0.000 0.900 361 N CB 1.109 39.611 38.487 0.026 0.000 1.089 361 N HN 1.027 nan 8.380 nan 0.000 0.449 362 V N -0.148 119.783 119.914 0.028 0.000 3.093 362 V HA 0.446 4.566 4.120 0.000 0.000 0.320 362 V C 0.085 176.237 176.094 0.096 0.000 1.093 362 V CA -1.019 61.306 62.300 0.041 0.000 1.016 362 V CB 1.485 33.341 31.823 0.055 0.000 1.096 362 V HN 0.465 nan 8.190 nan 0.000 0.452 363 Q N 2.069 121.962 119.800 0.155 0.000 2.241 363 Q HA 0.441 4.781 4.340 0.000 0.000 0.254 363 Q C -2.501 173.697 176.000 0.330 0.000 0.917 363 Q CA -1.929 54.025 55.803 0.251 0.000 0.919 363 Q CB 1.788 30.711 28.738 0.308 0.000 1.237 363 Q HN 0.628 nan 8.270 nan 0.000 0.434 364 P HA -0.104 nan 4.420 nan 0.000 0.266 364 P C -0.010 177.077 177.300 -0.356 0.000 1.195 364 P CA 0.367 63.456 63.100 -0.019 0.000 0.768 364 P CB 0.945 32.632 31.700 -0.022 0.000 0.838 365 E N 2.814 122.629 120.200 -0.642 0.000 2.031 365 E HA -0.173 4.177 4.350 0.000 0.000 0.193 365 E C -0.115 175.987 176.600 -0.830 0.000 0.994 365 E CA 1.094 56.574 56.400 -1.532 0.000 0.800 365 E CB 0.084 29.175 29.700 -1.014 0.000 0.752 365 E HN 0.552 nan 8.360 nan 0.000 0.447 366 N N -0.846 117.614 118.700 -0.399 0.000 2.314 366 N HA 0.098 4.838 4.740 0.000 0.000 0.294 366 N C 0.656 176.124 175.510 -0.070 0.000 1.029 366 N CA -0.258 52.680 53.050 -0.186 0.000 0.845 366 N CB 2.403 40.810 38.487 -0.133 0.000 1.321 366 N HN -0.146 nan 8.380 nan 0.000 0.481 367 V N 0.763 120.678 119.914 0.001 0.000 2.317 367 V HA -0.315 3.805 4.120 0.000 0.000 0.251 367 V C 1.557 177.726 176.094 0.124 0.000 1.065 367 V CA 1.713 64.060 62.300 0.077 0.000 1.049 367 V CB -0.701 31.201 31.823 0.132 0.000 0.651 367 V HN 0.629 nan 8.190 nan 0.000 0.450 368 E N 1.944 122.201 120.200 0.094 0.000 2.136 368 E HA -0.240 4.110 4.350 0.000 0.000 0.202 368 E C 2.424 179.080 176.600 0.092 0.000 1.019 368 E CA 2.177 58.632 56.400 0.091 0.000 0.819 368 E CB -0.624 29.087 29.700 0.017 0.000 0.739 368 E HN 0.908 nan 8.360 nan 0.000 0.458 369 S N -0.321 115.406 115.700 0.045 0.000 2.423 369 S HA -0.104 4.366 4.470 0.000 0.000 0.231 369 S C 1.846 176.486 174.600 0.068 0.000 1.014 369 S CA 1.025 59.247 58.200 0.036 0.000 0.965 369 S CB -0.175 63.022 63.200 -0.005 0.000 0.785 369 S HN 0.236 nan 8.310 nan 0.000 0.495 370 V N -4.598 115.368 119.914 0.087 0.000 3.427 370 V HA 0.432 4.552 4.120 0.000 0.000 0.305 370 V C 0.415 176.574 176.094 0.109 0.000 1.412 370 V CA -1.336 61.014 62.300 0.084 0.000 1.086 370 V CB -1.515 30.339 31.823 0.052 0.000 0.964 370 V HN 0.494 nan 8.190 nan 0.000 0.439 371 W N 4.237 125.543 121.300 0.011 0.000 2.435 371 W HA 0.297 4.957 4.660 0.000 0.000 0.337 371 W C 0.341 176.866 176.519 0.011 0.000 1.300 371 W CA 1.330 58.684 57.345 0.014 0.000 1.298 371 W CB 0.158 29.620 29.460 0.004 0.000 1.217 371 W HN 0.730 nan 8.180 nan 0.000 0.565 372 N N 3.671 121.963 118.700 -0.681 0.000 2.331 372 N HA 0.254 4.994 4.740 0.000 0.000 0.280 372 N C -0.157 174.627 175.510 -1.210 0.000 1.155 372 N CA -0.924 51.771 53.050 -0.592 0.000 0.822 372 N CB 1.197 39.562 38.487 -0.203 0.000 1.619 372 N HN 0.343 nan 8.380 nan 0.000 0.476 373 L N 0.819 121.572 121.223 -0.784 0.000 2.034 373 L HA -0.107 4.233 4.340 0.000 0.000 0.217 373 L C 1.836 178.474 176.870 -0.387 0.000 1.077 373 L CA 1.876 56.336 54.840 -0.633 0.000 0.769 373 L CB -0.569 41.086 42.059 -0.674 0.000 0.890 373 L HN 0.675 nan 8.230 nan 0.000 0.435 374 R N -0.091 120.267 120.500 -0.236 0.000 2.299 374 R HA 0.202 4.543 4.340 0.000 0.000 0.197 374 R C 1.210 177.475 176.300 -0.058 0.000 0.971 374 R CA 0.656 56.741 56.100 -0.026 0.000 1.030 374 R CB -1.048 29.297 30.300 0.075 0.000 0.932 374 R HN 0.531 nan 8.270 nan 0.000 0.477 375 G N 1.615 110.279 108.800 -0.228 0.000 2.295 375 G HA2 -0.264 3.696 3.960 0.000 0.000 0.287 375 G HA3 -0.264 3.696 3.960 0.000 0.000 0.287 375 G C 0.255 175.123 174.900 -0.053 0.000 1.055 375 G CA 0.590 45.578 45.100 -0.186 0.000 0.922 375 G HN 0.281 nan 8.290 nan 0.000 0.503 376 V N -2.531 117.352 119.914 -0.051 0.000 2.732 376 V HA 0.801 4.921 4.120 0.000 0.000 0.310 376 V C 1.468 177.562 176.094 0.001 0.000 1.053 376 V CA -0.639 61.671 62.300 0.018 0.000 0.957 376 V CB 1.648 33.521 31.823 0.082 0.000 1.018 376 V HN 1.091 nan 8.190 nan 0.000 0.452 377 L N -0.227 121.003 121.223 0.012 0.000 3.634 377 L HA -0.152 4.188 4.340 0.000 0.000 0.423 377 L C 0.514 177.401 176.870 0.029 0.000 1.253 377 L CA 0.561 55.413 54.840 0.021 0.000 0.885 377 L CB -1.694 40.394 42.059 0.049 0.000 1.789 377 L HN 1.040 nan 8.230 nan 0.000 0.904 378 N N 1.646 120.359 118.700 0.022 0.000 2.399 378 N HA 0.051 4.791 4.740 0.000 0.000 0.284 378 N C 1.137 176.689 175.510 0.071 0.000 1.283 378 N CA 1.020 54.096 53.050 0.044 0.000 0.972 378 N CB 0.520 39.038 38.487 0.052 0.000 1.328 378 N HN 0.394 nan 8.380 nan 0.000 0.486 379 T N -0.866 113.740 114.554 0.086 0.000 3.182 379 T HA 0.225 4.575 4.350 0.000 0.000 0.277 379 T C 0.343 175.134 174.700 0.152 0.000 1.013 379 T CA -0.586 61.587 62.100 0.121 0.000 0.900 379 T CB -0.353 68.593 68.868 0.130 0.000 1.098 379 T HN 0.189 nan 8.240 nan 0.000 0.543 380 S N 2.182 117.956 115.700 0.123 0.000 2.574 380 S HA -0.030 4.440 4.470 0.000 0.000 0.302 380 S C 0.063 174.828 174.600 0.275 0.000 1.270 380 S CA -0.164 58.105 58.200 0.115 0.000 1.040 380 S CB -0.085 63.182 63.200 0.113 0.000 0.767 380 S HN 0.520 nan 8.310 nan 0.000 0.494 381 W N 2.689 124.055 121.300 0.111 0.000 2.347 381 W HA 0.090 4.750 4.660 0.000 0.000 0.333 381 W C 0.773 177.405 176.519 0.188 0.000 1.383 381 W CA -0.445 56.984 57.345 0.140 0.000 1.283 381 W CB -1.169 28.393 29.460 0.170 0.000 1.253 381 W HN 0.623 nan 8.180 nan 0.000 0.563 382 H N 4.383 123.616 119.070 0.272 0.000 2.899 382 H HA 0.249 4.805 4.556 0.000 0.000 0.303 382 H C -0.021 175.412 175.328 0.175 0.000 1.042 382 H CA 0.275 56.429 56.048 0.176 0.000 1.479 382 H CB 0.311 30.142 29.762 0.116 0.000 1.493 382 H HN 0.259 nan 8.280 nan 0.000 0.534 383 R N 4.393 124.833 120.500 -0.100 0.000 2.387 383 R HA 0.442 4.782 4.340 0.000 0.000 0.314 383 R C -0.855 175.284 176.300 -0.268 0.000 0.958 383 R CA -1.114 54.927 56.100 -0.099 0.000 0.846 383 R CB 1.716 32.026 30.300 0.016 0.000 1.147 383 R HN 0.439 nan 8.270 nan 0.000 0.447 384 V N 0.674 120.473 119.914 -0.192 0.000 2.960 384 V HA 0.681 4.801 4.120 0.000 0.000 0.315 384 V C -0.984 175.070 176.094 -0.067 0.000 1.087 384 V CA -1.157 61.053 62.300 -0.150 0.000 0.982 384 V CB 1.994 33.736 31.823 -0.135 0.000 1.039 384 V HN 0.594 nan 8.190 nan 0.000 0.437 385 L N 3.386 124.582 121.223 -0.045 0.000 2.343 385 L HA 0.663 5.003 4.340 0.000 0.000 0.278 385 L C -0.862 175.998 176.870 -0.017 0.000 0.996 385 L CA -0.215 54.609 54.840 -0.026 0.000 0.831 385 L CB 1.304 43.352 42.059 -0.019 0.000 1.232 385 L HN 0.754 nan 8.230 nan 0.000 0.413 386 L N 5.405 126.619 121.223 -0.015 0.000 2.307 386 L HA 0.635 4.975 4.340 0.000 0.000 0.284 386 L C -0.001 176.864 176.870 -0.009 0.000 1.023 386 L CA -0.635 54.199 54.840 -0.009 0.000 0.810 386 L CB 1.492 43.546 42.059 -0.009 0.000 1.231 386 L HN 0.577 nan 8.230 nan 0.000 0.423 387 R N 2.678 123.175 120.500 -0.005 0.000 2.740 387 R HA 0.540 4.880 4.340 0.000 0.000 0.282 387 R C -0.917 175.381 176.300 -0.003 0.000 0.969 387 R CA -0.941 55.157 56.100 -0.004 0.000 0.918 387 R CB 2.290 32.589 30.300 -0.002 0.000 1.175 387 R HN 0.554 nan 8.270 nan 0.000 0.464 388 L N 2.996 124.216 121.223 -0.004 0.000 2.387 388 L HA 0.282 4.622 4.340 0.000 0.000 0.267 388 L C 0.639 177.508 176.870 -0.002 0.000 1.197 388 L CA -0.248 54.590 54.840 -0.003 0.000 1.070 388 L CB 0.560 42.617 42.059 -0.004 0.000 1.349 388 L HN 0.716 nan 8.230 nan 0.000 0.422 389 G N 0.000 108.800 108.800 -0.000 0.000 5.446 389 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 389 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 389 G CA 0.000 45.100 45.100 0.000 0.000 0.502 389 G HN 0.000 nan 8.290 nan 0.000 0.925