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 1vp0_1_D DATA FIRST_RESID 4 DATA SEQUENCE KKYRPYTPSR RQMTTADFSG LTKKRPEKAL TEALPKTGGR NNRGRITSRF DATA SEQUENCE IGGGHKRLYR IIDFKRRDKS GVNAKVAAIE YDPNRSARIA LLHYADGEKR DATA SEQUENCE YILAPEGLTV GATVNAGPEA EPKLGNALPL RFVPVGAVVH ALELVPGKGA DATA SEQUENCE QLARSAGTSV QVQGKESDYV IVRLPSGELR RVHSECYATI GAVGNAEHKN DATA SEQUENCE IVLGKAGRSR WLGRKPHQRG SAMNPVDHPH GGGEGRTGAG RVPVTPWGKP DATA SEQUENCE TKGLKTRRKR KTSDRFIVTR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.525 176.600 -0.125 0.000 0.988 4 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 4 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 5 K N -0.176 120.126 120.400 -0.162 0.000 2.830 5 K HA 0.242 4.562 4.320 0.000 0.000 0.248 5 K C -0.311 176.097 176.600 -0.320 0.000 2.020 5 K CA -0.269 55.828 56.287 -0.315 0.000 1.136 5 K CB 0.115 32.293 32.500 -0.537 0.000 2.323 5 K HN -0.041 nan 8.250 nan 0.000 0.385 6 Y N 2.467 122.773 120.300 0.008 0.000 2.220 6 Y HA 0.161 4.711 4.550 0.000 0.000 0.347 6 Y C 0.393 176.301 175.900 0.012 0.000 1.311 6 Y CA -0.060 58.049 58.100 0.014 0.000 1.593 6 Y CB 0.237 38.712 38.460 0.025 0.000 1.419 6 Y HN -0.075 nan 8.280 nan 0.000 0.614 7 R N 1.892 122.529 120.500 0.228 0.000 2.216 7 R HA 0.233 4.573 4.340 0.000 0.000 0.332 7 R C -2.069 174.278 176.300 0.078 0.000 1.056 7 R CA -1.076 55.093 56.100 0.114 0.000 0.901 7 R CB 0.397 30.750 30.300 0.087 0.000 1.039 7 R HN 0.501 nan 8.270 nan 0.000 0.456 8 P HA -0.003 nan 4.420 nan 0.000 0.493 8 P C -1.088 176.275 177.300 0.106 0.000 0.671 8 P CA -0.140 63.008 63.100 0.081 0.000 2.306 8 P CB 0.136 31.881 31.700 0.075 0.000 1.089 9 Y N 2.036 122.325 120.300 -0.019 0.000 2.691 9 Y HA 0.505 5.055 4.550 0.000 0.000 0.338 9 Y C -0.148 175.750 175.900 -0.003 0.000 1.148 9 Y CA -0.203 57.890 58.100 -0.012 0.000 1.430 9 Y CB -0.297 38.149 38.460 -0.023 0.000 1.303 9 Y HN -0.137 nan 8.280 nan 0.000 0.499 10 T N 7.123 121.679 114.554 0.004 0.000 2.738 10 T HA 0.306 4.656 4.350 0.000 0.000 0.298 10 T C -2.093 172.581 174.700 -0.043 0.000 0.962 10 T CA -2.260 59.865 62.100 0.043 0.000 0.972 10 T CB 0.894 69.802 68.868 0.066 0.000 0.928 10 T HN 0.397 nan 8.240 nan 0.000 0.474 11 P HA 0.052 nan 4.420 nan 0.000 0.278 11 P C -0.006 177.301 177.300 0.012 0.000 1.366 11 P CA 0.180 63.285 63.100 0.008 0.000 0.750 11 P CB -0.273 31.482 31.700 0.092 0.000 1.271 12 S N 1.055 116.770 115.700 0.026 0.000 3.806 12 S HA 0.043 4.513 4.470 0.000 0.000 0.218 12 S C 0.522 175.166 174.600 0.073 0.000 1.146 12 S CA -0.016 58.241 58.200 0.096 0.000 1.030 12 S CB -0.898 62.368 63.200 0.110 0.000 1.617 12 S HN 0.224 nan 8.310 nan 0.000 0.487 13 R N 2.104 122.637 120.500 0.055 0.000 2.404 13 R HA 0.074 4.414 4.340 0.000 0.000 0.315 13 R C 0.649 177.003 176.300 0.089 0.000 1.032 13 R CA -0.069 56.053 56.100 0.037 0.000 0.992 13 R CB 0.207 30.516 30.300 0.014 0.000 0.959 13 R HN 0.366 nan 8.270 nan 0.000 0.428 14 R N 3.726 124.264 120.500 0.063 0.000 3.641 14 R HA -0.107 4.233 4.340 0.000 0.000 0.189 14 R C -0.533 175.809 176.300 0.070 0.000 1.706 14 R CA 0.347 56.493 56.100 0.077 0.000 1.311 14 R CB -0.200 30.115 30.300 0.024 0.000 1.330 14 R HN 0.549 nan 8.270 nan 0.000 0.727 15 Q N 2.493 122.354 119.800 0.102 0.000 2.422 15 Q HA -0.238 4.102 4.340 0.000 0.000 0.313 15 Q C -1.093 174.925 176.000 0.029 0.000 1.308 15 Q CA 0.891 56.734 55.803 0.066 0.000 0.841 15 Q CB -0.258 28.518 28.738 0.063 0.000 0.948 15 Q HN 0.741 nan 8.270 nan 0.000 0.307 16 M N 0.851 120.460 119.600 0.014 0.000 3.003 16 M HA 0.265 4.745 4.480 0.000 0.000 0.148 16 M C 0.097 176.394 176.300 -0.005 0.000 1.643 16 M CA 0.519 55.821 55.300 0.003 0.000 1.598 16 M CB 0.829 33.429 32.600 -0.001 0.000 0.778 16 M HN 0.420 nan 8.290 nan 0.000 0.556 17 T N 1.406 115.953 114.554 -0.013 0.000 3.187 17 T HA 0.238 4.588 4.350 0.000 0.000 0.328 17 T C -0.390 174.293 174.700 -0.029 0.000 0.951 17 T CA 0.038 62.127 62.100 -0.019 0.000 1.049 17 T CB 0.762 69.621 68.868 -0.016 0.000 1.015 17 T HN 0.716 nan 8.240 nan 0.000 0.461 18 T N -0.445 114.087 114.554 -0.037 0.000 4.040 18 T HA -0.194 4.156 4.350 0.000 0.000 0.341 18 T C 0.179 174.843 174.700 -0.061 0.000 0.758 18 T CA 0.934 63.003 62.100 -0.050 0.000 1.893 18 T CB -2.046 66.793 68.868 -0.048 0.000 1.886 18 T HN 1.609 nan 8.240 nan 0.000 0.833 19 A N -0.071 122.712 122.820 -0.062 0.000 3.005 19 A HA 0.612 4.932 4.320 0.000 0.000 0.308 19 A C -0.074 177.461 177.584 -0.083 0.000 1.173 19 A CA -0.489 51.505 52.037 -0.071 0.000 0.796 19 A CB 0.728 19.703 19.000 -0.043 0.000 1.325 19 A HN 0.432 nan 8.150 nan 0.000 0.467 20 D N 0.449 120.754 120.400 -0.159 0.000 2.181 20 D HA 0.338 4.978 4.640 0.000 0.000 0.262 20 D C 0.610 176.799 176.300 -0.185 0.000 1.222 20 D CA 0.396 54.267 54.000 -0.215 0.000 0.993 20 D CB 0.030 40.523 40.800 -0.513 0.000 1.160 20 D HN 0.561 nan 8.370 nan 0.000 0.528 21 F N -0.279 119.665 119.950 -0.009 0.000 2.604 21 F HA 0.281 4.808 4.527 0.000 0.000 0.337 21 F C 0.647 176.448 175.800 0.002 0.000 1.294 21 F CA -0.715 57.280 58.000 -0.008 0.000 1.066 21 F CB -1.233 37.763 39.000 -0.007 0.000 1.391 21 F HN -0.158 nan 8.300 nan 0.000 0.652 22 S N 1.839 117.558 115.700 0.032 0.000 2.329 22 S HA 0.707 5.177 4.470 0.000 0.000 0.234 22 S C 0.666 175.322 174.600 0.093 0.000 1.288 22 S CA -0.107 58.106 58.200 0.022 0.000 0.988 22 S CB 0.053 63.263 63.200 0.018 0.000 0.924 22 S HN 1.198 nan 8.310 nan 0.000 0.479 23 G N 0.062 108.919 108.800 0.096 0.000 2.348 23 G HA2 0.404 4.364 3.960 0.000 0.000 0.196 23 G HA3 0.404 4.364 3.960 0.000 0.000 0.196 23 G C -1.296 173.714 174.900 0.185 0.000 2.862 23 G CA -0.726 44.456 45.100 0.138 0.000 0.802 23 G HN 0.396 nan 8.290 nan 0.000 0.500 24 L N 0.851 122.203 121.223 0.215 0.000 2.654 24 L HA 0.772 5.112 4.340 0.000 0.000 0.257 24 L C 1.302 178.264 176.870 0.154 0.000 1.093 24 L CA -0.259 54.756 54.840 0.293 0.000 0.903 24 L CB 1.957 44.108 42.059 0.154 0.000 1.520 24 L HN 1.363 nan 8.230 nan 0.000 0.402 25 T N -1.724 112.894 114.554 0.107 0.000 0.566 25 T HA -0.308 4.042 4.350 0.000 0.000 0.771 25 T C -0.070 174.479 174.700 -0.252 0.000 0.991 25 T CA 1.552 63.593 62.100 -0.099 0.000 4.057 25 T CB -0.336 68.465 68.868 -0.111 0.000 2.293 25 T HN 1.034 nan 8.240 nan 0.000 0.398 26 K N -0.867 119.427 120.400 -0.176 0.000 2.780 26 K HA 0.285 4.605 4.320 0.000 0.000 0.285 26 K C 1.289 177.830 176.600 -0.098 0.000 2.287 26 K CA -0.231 55.974 56.287 -0.136 0.000 1.226 26 K CB -0.194 32.220 32.500 -0.144 0.000 2.852 26 K HN 0.394 nan 8.250 nan 0.000 0.573 27 K N 1.084 121.443 120.400 -0.068 0.000 2.431 27 K HA 0.159 4.479 4.320 0.000 0.000 0.213 27 K C -0.583 176.002 176.600 -0.026 0.000 1.258 27 K CA 0.823 57.080 56.287 -0.050 0.000 0.845 27 K CB 0.380 32.864 32.500 -0.026 0.000 1.498 27 K HN 0.584 nan 8.250 nan 0.000 0.451 28 R N 1.080 121.588 120.500 0.013 0.000 1.171 28 R HA -0.097 4.243 4.340 0.000 0.000 0.411 28 R C -2.392 173.938 176.300 0.049 0.000 1.357 28 R CA 0.704 56.840 56.100 0.061 0.000 1.374 28 R CB -1.644 28.729 30.300 0.121 0.000 3.782 28 R HN 0.116 nan 8.270 nan 0.000 0.482 29 P HA -0.035 nan 4.420 nan 0.000 0.245 29 P C -0.545 176.787 177.300 0.054 0.000 1.206 29 P CA 0.575 63.701 63.100 0.043 0.000 0.781 29 P CB 0.185 31.908 31.700 0.038 0.000 0.994 30 E N 0.578 120.833 120.200 0.092 0.000 6.993 30 E HA -0.142 4.208 4.350 0.000 0.000 0.276 30 E C -0.577 176.066 176.600 0.072 0.000 1.113 30 E CA 0.550 57.019 56.400 0.115 0.000 1.400 30 E CB -0.482 29.267 29.700 0.082 0.000 0.936 30 E HN 0.241 nan 8.360 nan 0.000 0.285 31 K N 2.217 122.651 120.400 0.057 0.000 2.095 31 K HA 0.586 4.906 4.320 0.000 0.000 0.252 31 K C 1.027 177.641 176.600 0.023 0.000 0.977 31 K CA 0.339 56.636 56.287 0.017 0.000 0.900 31 K CB 1.149 33.633 32.500 -0.026 0.000 1.060 31 K HN 0.390 nan 8.250 nan 0.000 0.449 32 A N 3.439 126.269 122.820 0.017 0.000 1.873 32 A HA 0.002 4.322 4.320 0.000 0.000 0.211 32 A C 0.528 178.130 177.584 0.029 0.000 1.218 32 A CA 1.571 53.623 52.037 0.024 0.000 0.659 32 A CB -0.485 18.526 19.000 0.018 0.000 0.853 32 A HN 0.628 nan 8.150 nan 0.000 0.466 33 L N -4.003 117.232 121.223 0.020 0.000 2.672 33 L HA 0.402 4.742 4.340 0.000 0.000 0.256 33 L C -0.989 175.891 176.870 0.017 0.000 0.946 33 L CA -0.611 54.250 54.840 0.034 0.000 0.889 33 L CB 0.406 42.497 42.059 0.054 0.000 1.441 33 L HN 0.182 nan 8.230 nan 0.000 0.418 34 T N 1.066 115.636 114.554 0.027 0.000 2.905 34 T HA 0.039 4.389 4.350 0.000 0.000 0.299 34 T C 1.236 175.933 174.700 -0.005 0.000 1.024 34 T CA 0.176 62.282 62.100 0.011 0.000 1.151 34 T CB 1.044 69.942 68.868 0.050 0.000 0.987 34 T HN 0.671 nan 8.240 nan 0.000 0.535 35 E N 1.466 121.656 120.200 -0.015 0.000 2.085 35 E HA 0.116 4.466 4.350 0.000 0.000 0.194 35 E C 0.936 177.528 176.600 -0.013 0.000 0.994 35 E CA 1.397 57.788 56.400 -0.014 0.000 0.801 35 E CB 0.040 29.728 29.700 -0.020 0.000 0.743 35 E HN 0.817 nan 8.360 nan 0.000 0.453 36 A N -1.019 121.797 122.820 -0.007 0.000 2.493 36 A HA 0.664 4.984 4.320 0.000 0.000 0.300 36 A C -1.632 175.947 177.584 -0.008 0.000 1.152 36 A CA -0.611 51.418 52.037 -0.014 0.000 0.643 36 A CB 0.710 19.708 19.000 -0.003 0.000 1.316 36 A HN 0.259 nan 8.150 nan 0.000 0.469 37 L N -3.528 117.679 121.223 -0.027 0.000 2.399 37 L HA 0.445 4.785 4.340 0.000 0.000 0.266 37 L C -2.844 174.000 176.870 -0.043 0.000 1.516 37 L CA -1.264 53.549 54.840 -0.044 0.000 0.715 37 L CB 0.088 42.071 42.059 -0.126 0.000 0.933 37 L HN 0.259 nan 8.230 nan 0.000 0.524 38 P HA -0.111 nan 4.420 nan 0.000 0.269 38 P C 0.454 177.746 177.300 -0.013 0.000 1.153 38 P CA 0.937 64.038 63.100 0.002 0.000 0.754 38 P CB 0.513 32.236 31.700 0.037 0.000 0.758 39 K N 0.180 120.577 120.400 -0.005 0.000 10.611 39 K HA -0.368 3.952 4.320 0.000 0.000 0.501 39 K C 1.132 177.716 176.600 -0.027 0.000 0.444 39 K CA 2.633 58.915 56.287 -0.009 0.000 1.786 39 K CB -2.714 29.790 32.500 0.006 0.000 0.803 39 K HN 0.886 nan 8.250 nan 0.000 1.210 40 T N -3.442 111.090 114.554 -0.036 0.000 0.555 40 T HA -0.209 4.141 4.350 0.000 0.000 0.772 40 T C 1.035 175.712 174.700 -0.038 0.000 0.991 40 T CA 2.021 64.091 62.100 -0.049 0.000 4.066 40 T CB -1.473 67.353 68.868 -0.071 0.000 2.298 40 T HN 1.394 nan 8.240 nan 0.000 0.398 41 G N -0.484 108.290 108.800 -0.042 0.000 4.426 41 G HA2 0.642 4.602 3.960 0.000 0.000 0.182 41 G HA3 0.642 4.602 3.960 0.000 0.000 0.182 41 G C 0.779 175.658 174.900 -0.036 0.000 1.373 41 G CA 1.010 46.089 45.100 -0.034 0.000 0.879 41 G HN 2.482 nan 8.290 nan 0.000 0.294 42 G N -0.301 108.478 108.800 -0.034 0.000 2.566 42 G HA2 0.633 4.593 3.960 0.000 0.000 0.138 42 G HA3 0.633 4.593 3.960 0.000 0.000 0.138 42 G C -0.634 174.248 174.900 -0.030 0.000 1.133 42 G CA 0.964 46.043 45.100 -0.035 0.000 1.037 42 G HN 1.510 nan 8.290 nan 0.000 0.491 43 R N -2.205 118.277 120.500 -0.030 0.000 4.167 43 R HA 0.546 4.886 4.340 0.000 0.000 0.251 43 R C 1.004 177.289 176.300 -0.025 0.000 0.942 43 R CA 0.424 56.508 56.100 -0.026 0.000 0.731 43 R CB -0.859 29.426 30.300 -0.026 0.000 1.870 43 R HN 1.193 nan 8.270 nan 0.000 0.379 44 N N -0.352 118.335 118.700 -0.022 0.000 3.453 44 N HA -0.302 4.438 4.740 0.000 0.000 0.211 44 N C -0.765 174.735 175.510 -0.017 0.000 0.161 44 N CA 2.647 55.685 53.050 -0.019 0.000 3.223 44 N CB -1.043 37.429 38.487 -0.025 0.000 1.140 44 N HN 0.706 nan 8.380 nan 0.000 0.327 45 N N -0.433 118.254 118.700 -0.021 0.000 2.380 45 N HA 0.674 5.414 4.740 0.000 0.000 0.290 45 N C -0.945 174.554 175.510 -0.018 0.000 1.236 45 N CA -0.589 52.449 53.050 -0.020 0.000 0.780 45 N CB 2.293 40.764 38.487 -0.028 0.000 1.438 45 N HN 0.340 nan 8.380 nan 0.000 0.491 46 R N -0.768 119.723 120.500 -0.015 0.000 2.687 46 R HA 0.478 4.818 4.340 0.000 0.000 0.265 46 R C -1.340 174.955 176.300 -0.008 0.000 1.048 46 R CA 0.165 56.258 56.100 -0.011 0.000 0.884 46 R CB 1.454 31.748 30.300 -0.009 0.000 1.258 46 R HN 0.725 nan 8.270 nan 0.000 0.469 47 G N 2.676 111.471 108.800 -0.008 0.000 2.341 47 G HA2 -0.218 3.742 3.960 0.000 0.000 0.278 47 G HA3 -0.218 3.742 3.960 0.000 0.000 0.278 47 G C -0.111 174.785 174.900 -0.007 0.000 1.111 47 G CA 0.548 45.644 45.100 -0.006 0.000 0.982 47 G HN 0.782 nan 8.290 nan 0.000 0.502 48 R N -2.618 117.876 120.500 -0.009 0.000 4.010 48 R HA -0.252 4.088 4.340 0.000 0.000 0.409 48 R C 1.485 177.777 176.300 -0.014 0.000 1.120 48 R CA 2.406 58.500 56.100 -0.011 0.000 1.244 48 R CB -1.639 28.656 30.300 -0.008 0.000 1.799 48 R HN 0.677 nan 8.270 nan 0.000 0.559 49 I N -3.159 117.402 120.570 -0.015 0.000 3.731 49 I HA 0.395 4.565 4.170 0.000 0.000 0.154 49 I C 1.799 177.899 176.117 -0.028 0.000 0.485 49 I CA 0.686 61.974 61.300 -0.020 0.000 2.951 49 I CB -0.316 37.677 38.000 -0.012 0.000 1.410 49 I HN 0.170 nan 8.210 nan 0.000 0.506 50 T N -2.880 111.657 114.554 -0.029 0.000 3.601 50 T HA 0.235 4.585 4.350 0.000 0.000 0.242 50 T C -0.050 174.637 174.700 -0.021 0.000 0.958 50 T CA 0.519 62.597 62.100 -0.037 0.000 1.120 50 T CB 0.264 69.089 68.868 -0.071 0.000 1.154 50 T HN 0.402 nan 8.240 nan 0.000 0.375 51 S N 1.273 116.964 115.700 -0.014 0.000 3.089 51 S HA 0.115 4.585 4.470 0.000 0.000 0.857 51 S C -0.732 173.876 174.600 0.014 0.000 1.012 51 S CA -0.062 58.143 58.200 0.007 0.000 1.286 51 S CB -0.622 62.585 63.200 0.011 0.000 0.913 51 S HN 1.104 nan 8.310 nan 0.000 0.247 52 R N -0.610 119.907 120.500 0.029 0.000 1.430 52 R HA -0.155 4.185 4.340 0.000 0.000 0.404 52 R C -0.631 175.728 176.300 0.097 0.000 1.314 52 R CA 1.112 57.230 56.100 0.030 0.000 1.171 52 R CB -1.138 29.158 30.300 -0.007 0.000 3.410 52 R HN 0.638 nan 8.270 nan 0.000 0.488 53 F N 5.182 125.062 119.950 -0.116 0.000 2.701 53 F HA 0.432 4.959 4.527 0.000 0.000 0.315 53 F C -0.447 175.133 175.800 -0.367 0.000 1.277 53 F CA -0.889 57.038 58.000 -0.122 0.000 1.180 53 F CB 0.524 39.511 39.000 -0.023 0.000 1.273 53 F HN 0.250 nan 8.300 nan 0.000 0.532 54 I N 1.934 122.210 120.570 -0.490 0.000 2.627 54 I HA 0.391 4.561 4.170 0.000 0.000 0.288 54 I C 0.294 176.085 176.117 -0.544 0.000 1.202 54 I CA -0.343 60.309 61.300 -1.080 0.000 1.050 54 I CB 0.954 38.651 38.000 -0.505 0.000 1.264 54 I HN 0.448 nan 8.210 nan 0.000 0.429 55 G N 3.885 112.435 108.800 -0.417 0.000 2.916 55 G HA2 0.308 4.268 3.960 0.000 0.000 0.533 55 G HA3 0.308 4.268 3.960 0.000 0.000 0.533 55 G C 0.221 175.126 174.900 0.008 0.000 1.516 55 G CA 0.201 45.283 45.100 -0.030 0.000 0.944 55 G HN 2.011 nan 8.290 nan 0.000 0.555 56 G N -0.968 107.846 108.800 0.023 0.000 2.720 56 G HA2 0.510 4.470 3.960 0.000 0.000 0.207 56 G HA3 0.510 4.470 3.960 0.000 0.000 0.207 56 G C 1.108 176.002 174.900 -0.010 0.000 1.068 56 G CA 0.699 45.804 45.100 0.008 0.000 1.077 56 G HN 2.228 nan 8.290 nan 0.000 0.597 57 G N 0.164 108.963 108.800 -0.002 0.000 2.820 57 G HA2 0.397 4.357 3.960 0.000 0.000 0.158 57 G HA3 0.397 4.357 3.960 0.000 0.000 0.158 57 G C 0.809 175.714 174.900 0.009 0.000 1.715 57 G CA 1.126 46.216 45.100 -0.017 0.000 1.057 57 G HN 0.726 nan 8.290 nan 0.000 0.525 58 H N -0.236 118.806 119.070 -0.046 0.000 2.343 58 H HA 0.317 4.873 4.556 0.000 0.000 0.322 58 H C 0.450 175.788 175.328 0.017 0.000 1.194 58 H CA 0.104 56.141 56.048 -0.019 0.000 1.780 58 H CB -0.256 29.520 29.762 0.023 0.000 1.521 58 H HN 0.117 nan 8.280 nan 0.000 0.638 59 K N 2.239 122.660 120.400 0.035 0.000 2.477 59 K HA -0.053 4.267 4.320 0.000 0.000 0.275 59 K C 0.385 176.983 176.600 -0.004 0.000 1.054 59 K CA 0.335 56.617 56.287 -0.009 0.000 1.135 59 K CB -0.006 32.522 32.500 0.048 0.000 0.854 59 K HN 0.396 nan 8.250 nan 0.000 0.484 60 R N 3.469 123.970 120.500 0.001 0.000 2.944 60 R HA 0.528 4.868 4.340 0.000 0.000 0.233 60 R C 0.420 176.783 176.300 0.104 0.000 1.346 60 R CA -0.675 55.436 56.100 0.019 0.000 1.082 60 R CB -0.205 30.076 30.300 -0.032 0.000 1.434 60 R HN 0.504 nan 8.270 nan 0.000 0.510 61 L N -1.781 119.472 121.223 0.051 0.000 6.328 61 L HA -0.493 3.847 4.340 0.000 0.000 0.053 61 L C 0.865 177.822 176.870 0.145 0.000 2.032 61 L CA 1.896 56.761 54.840 0.041 0.000 1.701 61 L CB -1.559 40.474 42.059 -0.043 0.000 2.706 61 L HN 0.891 nan 8.230 nan 0.000 1.012 62 Y N -1.929 118.334 120.300 -0.062 0.000 3.035 62 Y HA -0.376 4.174 4.550 0.000 0.000 0.474 62 Y C 2.366 178.195 175.900 -0.119 0.000 1.222 62 Y CA 2.198 60.262 58.100 -0.061 0.000 2.575 62 Y CB -1.154 37.285 38.460 -0.034 0.000 0.874 62 Y HN 0.395 nan 8.280 nan 0.000 0.516 63 R N 0.935 121.434 120.500 -0.001 0.000 2.115 63 R HA -0.045 4.295 4.340 0.000 0.000 0.239 63 R C 0.957 177.033 176.300 -0.373 0.000 1.133 63 R CA 1.863 57.874 56.100 -0.148 0.000 0.935 63 R CB -0.575 29.654 30.300 -0.119 0.000 0.853 63 R HN 0.536 nan 8.270 nan 0.000 0.433 64 I N -0.592 119.792 120.570 -0.311 0.000 9.182 64 I HA -0.294 3.876 4.170 0.000 0.000 0.126 64 I C 0.466 176.308 176.117 -0.460 0.000 1.859 64 I CA 0.145 61.223 61.300 -0.371 0.000 2.053 64 I CB -0.615 37.127 38.000 -0.430 0.000 3.954 64 I HN 0.182 nan 8.210 nan 0.000 0.174 65 I N 0.179 120.516 120.570 -0.389 0.000 3.494 65 I HA 0.353 4.523 4.170 0.000 0.000 0.266 65 I C 0.670 176.502 176.117 -0.475 0.000 1.264 65 I CA 0.337 61.315 61.300 -0.536 0.000 1.230 65 I CB 0.153 37.663 38.000 -0.818 0.000 1.420 65 I HN 0.658 nan 8.210 nan 0.000 0.675 66 D N 0.754 120.842 120.400 -0.520 0.000 3.404 66 D HA 0.162 4.802 4.640 0.000 0.000 0.329 66 D C -0.916 175.311 176.300 -0.122 0.000 1.421 66 D CA -0.386 53.502 54.000 -0.186 0.000 0.742 66 D CB -0.143 40.598 40.800 -0.098 0.000 1.290 66 D HN 0.289 nan 8.370 nan 0.000 0.600 67 F N 1.867 121.850 119.950 0.054 0.000 2.569 67 F HA 0.090 4.617 4.527 0.000 0.000 0.395 67 F C 1.951 177.800 175.800 0.082 0.000 1.028 67 F CA 0.315 58.349 58.000 0.057 0.000 1.158 67 F CB 0.561 39.585 39.000 0.040 0.000 1.023 67 F HN -0.163 nan 8.300 nan 0.000 0.547 68 K N 3.159 123.736 120.400 0.296 0.000 1.996 68 K HA 0.108 4.428 4.320 0.000 0.000 0.216 68 K C 0.252 176.995 176.600 0.238 0.000 1.022 68 K CA 0.503 56.960 56.287 0.283 0.000 1.007 68 K CB 0.051 32.790 32.500 0.398 0.000 0.946 68 K HN 0.286 nan 8.250 nan 0.000 0.447 69 R N 1.495 122.158 120.500 0.272 0.000 2.352 69 R HA 0.216 4.556 4.340 0.000 0.000 0.304 69 R C 0.502 176.765 176.300 -0.061 0.000 1.104 69 R CA -0.244 55.858 56.100 0.002 0.000 0.991 69 R CB 1.322 31.503 30.300 -0.198 0.000 1.140 69 R HN 0.259 nan 8.270 nan 0.000 0.540 70 R N 0.910 121.407 120.500 -0.005 0.000 2.223 70 R HA 0.105 4.445 4.340 0.000 0.000 0.198 70 R C -0.671 175.593 176.300 -0.059 0.000 0.984 70 R CA 0.956 57.045 56.100 -0.019 0.000 1.018 70 R CB 0.567 30.848 30.300 -0.031 0.000 0.945 70 R HN 0.625 nan 8.270 nan 0.000 0.479 71 D N -2.055 118.305 120.400 -0.068 0.000 2.643 71 D HA 0.349 4.989 4.640 0.000 0.000 0.283 71 D C -0.283 175.979 176.300 -0.064 0.000 1.242 71 D CA -0.644 53.318 54.000 -0.063 0.000 0.863 71 D CB 1.804 42.576 40.800 -0.046 0.000 1.382 71 D HN -0.313 nan 8.370 nan 0.000 0.444 72 K N -1.342 119.031 120.400 -0.045 0.000 3.026 72 K HA 0.276 4.596 4.320 0.000 0.000 0.287 72 K C 0.101 176.697 176.600 -0.007 0.000 2.775 72 K CA 0.386 56.662 56.287 -0.018 0.000 1.542 72 K CB -0.378 32.096 32.500 -0.043 0.000 3.003 72 K HN 0.290 nan 8.250 nan 0.000 0.353 73 S N -0.826 114.860 115.700 -0.022 0.000 2.884 73 S HA -0.142 4.328 4.470 0.000 0.000 0.274 73 S C 0.131 174.729 174.600 -0.003 0.000 1.308 73 S CA 1.845 60.036 58.200 -0.016 0.000 1.340 73 S CB -0.994 62.198 63.200 -0.014 0.000 1.657 73 S HN 1.077 nan 8.310 nan 0.000 0.699 74 G N -1.286 107.519 108.800 0.009 0.000 2.141 74 G HA2 0.358 4.318 3.960 0.000 0.000 0.177 74 G HA3 0.358 4.318 3.960 0.000 0.000 0.177 74 G C -0.146 174.778 174.900 0.040 0.000 1.510 74 G CA 0.095 45.204 45.100 0.015 0.000 1.082 74 G HN 1.178 nan 8.290 nan 0.000 0.622 75 V N -0.724 119.221 119.914 0.050 0.000 3.103 75 V HA 0.529 4.649 4.120 0.000 0.000 0.229 75 V C 0.886 176.973 176.094 -0.012 0.000 1.304 75 V CA 0.955 63.312 62.300 0.096 0.000 1.298 75 V CB -0.413 31.588 31.823 0.297 0.000 1.093 75 V HN 1.466 nan 8.190 nan 0.000 0.489 76 N N 0.635 119.278 118.700 -0.095 0.000 2.385 76 N HA -0.088 4.652 4.740 0.000 0.000 0.290 76 N C -0.147 175.166 175.510 -0.329 0.000 1.440 76 N CA 0.273 53.227 53.050 -0.159 0.000 0.633 76 N CB -0.603 37.831 38.487 -0.088 0.000 0.927 76 N HN 1.091 nan 8.380 nan 0.000 0.496 77 A N 3.406 125.938 122.820 -0.480 0.000 3.521 77 A HA 0.753 5.073 4.320 0.000 0.000 0.181 77 A C 0.862 178.271 177.584 -0.290 0.000 1.386 77 A CA 0.595 52.235 52.037 -0.662 0.000 0.873 77 A CB 0.680 19.001 19.000 -1.132 0.000 1.634 77 A HN 0.724 nan 8.150 nan 0.000 0.551 78 K N -2.275 118.016 120.400 -0.180 0.000 2.948 78 K HA 0.279 4.599 4.320 0.000 0.000 0.182 78 K C -0.385 176.225 176.600 0.018 0.000 1.750 78 K CA 0.885 57.118 56.287 -0.090 0.000 1.390 78 K CB -0.550 31.860 32.500 -0.149 0.000 1.986 78 K HN 1.373 nan 8.250 nan 0.000 0.628 79 V N 1.493 121.517 119.914 0.184 0.000 3.553 79 V HA -0.072 4.048 4.120 0.000 0.000 0.508 79 V C 0.535 176.781 176.094 0.254 0.000 0.682 79 V CA 0.795 63.243 62.300 0.247 0.000 2.060 79 V CB -1.175 30.700 31.823 0.087 0.000 2.485 79 V HN 0.947 nan 8.190 nan 0.000 0.510 80 A N 2.775 125.759 122.820 0.274 0.000 1.691 80 A HA 0.909 5.229 4.320 0.000 0.000 0.137 80 A C 0.791 178.441 177.584 0.109 0.000 1.444 80 A CA 1.281 53.435 52.037 0.195 0.000 1.955 80 A CB -0.344 18.832 19.000 0.294 0.000 1.909 80 A HN 2.607 nan 8.150 nan 0.000 1.201 81 A N -0.199 122.677 122.820 0.092 0.000 2.262 81 A HA 0.738 5.058 4.320 0.000 0.000 0.273 81 A C 0.075 177.642 177.584 -0.028 0.000 1.202 81 A CA 0.695 52.740 52.037 0.014 0.000 0.811 81 A CB 0.087 19.080 19.000 -0.012 0.000 1.159 81 A HN 1.502 nan 8.150 nan 0.000 0.505 82 I N -2.506 118.050 120.570 -0.023 0.000 2.961 82 I HA 0.435 4.605 4.170 0.000 0.000 0.303 82 I C -1.959 174.155 176.117 -0.005 0.000 1.505 82 I CA -0.314 60.975 61.300 -0.018 0.000 0.964 82 I CB 1.874 39.883 38.000 0.016 0.000 1.348 82 I HN 0.659 nan 8.210 nan 0.000 0.508 83 E N 4.298 124.492 120.200 -0.010 0.000 2.349 83 E HA 0.200 4.550 4.350 0.000 0.000 0.290 83 E C -1.822 174.713 176.600 -0.107 0.000 0.901 83 E CA -0.467 55.887 56.400 -0.077 0.000 0.800 83 E CB 1.433 31.040 29.700 -0.156 0.000 1.303 83 E HN 0.486 nan 8.360 nan 0.000 0.397 84 Y N 1.959 122.296 120.300 0.062 0.000 2.497 84 Y HA 0.421 4.971 4.550 0.000 0.000 0.334 84 Y C 0.475 176.423 175.900 0.079 0.000 1.199 84 Y CA 0.313 58.454 58.100 0.069 0.000 1.425 84 Y CB 0.739 39.230 38.460 0.053 0.000 1.291 84 Y HN 0.498 nan 8.280 nan 0.000 0.562 85 D N 0.185 120.592 120.400 0.013 0.000 1.948 85 D HA 0.093 4.733 4.640 0.000 0.000 0.376 85 D C -2.593 173.737 176.300 0.051 0.000 1.209 85 D CA 0.421 54.417 54.000 -0.007 0.000 1.207 85 D CB -0.337 40.481 40.800 0.031 0.000 1.980 85 D HN 0.535 nan 8.370 nan 0.000 0.471 86 P HA -0.035 nan 4.420 nan 0.000 0.271 86 P C 0.170 177.485 177.300 0.025 0.000 1.212 86 P CA 0.344 63.452 63.100 0.012 0.000 0.788 86 P CB 0.610 32.297 31.700 -0.022 0.000 0.865 87 N N -0.068 118.640 118.700 0.014 0.000 2.096 87 N HA -0.193 4.547 4.740 0.000 0.000 0.195 87 N C 0.563 176.079 175.510 0.010 0.000 1.017 87 N CA 1.592 54.649 53.050 0.011 0.000 0.870 87 N CB -0.368 38.119 38.487 0.001 0.000 1.024 87 N HN 0.377 nan 8.380 nan 0.000 0.434 88 R N -0.252 120.252 120.500 0.008 0.000 2.486 88 R HA 0.355 4.695 4.340 0.000 0.000 0.286 88 R C -0.393 175.925 176.300 0.030 0.000 0.999 88 R CA -0.336 55.768 56.100 0.007 0.000 0.993 88 R CB 1.135 31.431 30.300 -0.007 0.000 1.084 88 R HN -0.076 nan 8.270 nan 0.000 0.487 89 S N 1.598 117.308 115.700 0.017 0.000 2.457 89 S HA 0.353 4.823 4.470 0.000 0.000 0.294 89 S C 0.284 174.920 174.600 0.060 0.000 1.201 89 S CA 0.250 58.479 58.200 0.048 0.000 1.112 89 S CB 0.663 63.853 63.200 -0.016 0.000 1.018 89 S HN 0.715 nan 8.310 nan 0.000 0.511 90 A N 3.517 126.410 122.820 0.122 0.000 2.654 90 A HA 0.513 4.833 4.320 0.000 0.000 0.203 90 A C 0.423 178.107 177.584 0.167 0.000 1.306 90 A CA -0.092 52.026 52.037 0.135 0.000 1.041 90 A CB -0.001 19.056 19.000 0.094 0.000 1.217 90 A HN 0.713 nan 8.150 nan 0.000 0.510 91 R N -1.696 118.919 120.500 0.192 0.000 3.868 91 R HA -0.169 4.171 4.340 0.000 0.000 0.476 91 R C -0.017 176.372 176.300 0.150 0.000 0.241 91 R CA 1.627 57.841 56.100 0.191 0.000 1.496 91 R CB -1.157 29.236 30.300 0.155 0.000 1.052 91 R HN 0.933 nan 8.270 nan 0.000 0.541 92 I N -0.407 120.244 120.570 0.134 0.000 3.679 92 I HA 0.367 4.537 4.170 0.000 0.000 0.370 92 I C -0.135 176.069 176.117 0.145 0.000 1.123 92 I CA 0.857 62.254 61.300 0.160 0.000 1.034 92 I CB -0.029 38.096 38.000 0.210 0.000 2.718 92 I HN 1.176 nan 8.210 nan 0.000 0.830 93 A N 0.568 123.432 122.820 0.073 0.000 6.215 93 A HA -0.179 4.141 4.320 0.000 0.000 0.239 93 A C 0.130 177.687 177.584 -0.045 0.000 2.274 93 A CA 0.759 52.808 52.037 0.019 0.000 0.700 93 A CB -1.041 17.976 19.000 0.028 0.000 0.946 93 A HN 0.528 nan 8.150 nan 0.000 0.354 94 L N -1.029 120.132 121.223 -0.104 0.000 4.194 94 L HA 0.213 4.553 4.340 0.000 0.000 0.409 94 L C 0.907 177.613 176.870 -0.274 0.000 1.084 94 L CA 1.261 55.970 54.840 -0.218 0.000 1.510 94 L CB -0.763 41.174 42.059 -0.203 0.000 1.780 94 L HN 2.024 nan 8.230 nan 0.000 0.634 95 L N -1.186 119.943 121.223 -0.156 0.000 5.895 95 L HA -0.330 4.010 4.340 0.000 0.000 0.253 95 L C 0.203 176.962 176.870 -0.185 0.000 1.232 95 L CA 1.725 56.532 54.840 -0.055 0.000 1.483 95 L CB -1.294 40.785 42.059 0.033 0.000 2.199 95 L HN 0.396 nan 8.230 nan 0.000 0.895 96 H N -1.967 117.218 119.070 0.191 0.000 5.342 96 H HA 0.302 4.858 4.556 0.000 0.000 0.087 96 H C -0.147 175.361 175.328 0.300 0.000 1.318 96 H CA 0.555 56.697 56.048 0.156 0.000 0.325 96 H CB -0.158 29.637 29.762 0.055 0.000 1.669 96 H HN 0.697 nan 8.280 nan 0.000 0.097 97 Y N -0.619 119.775 120.300 0.157 0.000 2.855 97 Y HA -0.051 4.499 4.550 0.000 0.000 0.414 97 Y C 0.185 176.117 175.900 0.054 0.000 1.503 97 Y CA 0.938 59.077 58.100 0.066 0.000 1.572 97 Y CB -1.122 37.367 38.460 0.047 0.000 1.659 97 Y HN 0.706 nan 8.280 nan 0.000 0.429 98 A N 0.319 123.285 122.820 0.244 0.000 2.392 98 A HA 0.588 4.908 4.320 0.000 0.000 0.289 98 A C -0.688 176.956 177.584 0.100 0.000 1.309 98 A CA 0.178 52.289 52.037 0.124 0.000 0.920 98 A CB -0.011 19.036 19.000 0.078 0.000 1.395 98 A HN 0.643 nan 8.150 nan 0.000 0.511 99 D N -0.196 120.250 120.400 0.075 0.000 2.548 99 D HA 0.387 5.027 4.640 0.000 0.000 0.223 99 D C 1.478 177.787 176.300 0.015 0.000 1.346 99 D CA 1.207 55.234 54.000 0.045 0.000 1.318 99 D CB 0.489 41.320 40.800 0.051 0.000 1.669 99 D HN 0.750 nan 8.370 nan 0.000 0.416 100 G N -0.487 108.311 108.800 -0.004 0.000 3.584 100 G HA2 0.174 4.134 3.960 0.000 0.000 0.152 100 G HA3 0.174 4.134 3.960 0.000 0.000 0.152 100 G C -0.064 174.826 174.900 -0.018 0.000 1.298 100 G CA -0.219 44.875 45.100 -0.011 0.000 0.935 100 G HN 0.052 nan 8.290 nan 0.000 0.516 101 E N 0.140 120.317 120.200 -0.037 0.000 3.099 101 E HA 0.703 5.053 4.350 0.000 0.000 0.259 101 E C 0.626 177.190 176.600 -0.060 0.000 1.274 101 E CA -0.145 56.237 56.400 -0.030 0.000 1.111 101 E CB 1.074 30.767 29.700 -0.012 0.000 1.327 101 E HN 0.133 nan 8.360 nan 0.000 0.652 102 K N -0.596 119.774 120.400 -0.050 0.000 2.524 102 K HA 0.373 4.693 4.320 0.000 0.000 0.210 102 K C -0.912 175.645 176.600 -0.072 0.000 1.340 102 K CA -0.288 55.949 56.287 -0.083 0.000 0.880 102 K CB 0.316 32.761 32.500 -0.093 0.000 1.616 102 K HN 0.197 nan 8.250 nan 0.000 0.457 103 R N 0.289 120.802 120.500 0.021 0.000 1.884 103 R HA -0.155 4.185 4.340 0.000 0.000 0.377 103 R C -0.289 176.063 176.300 0.087 0.000 1.211 103 R CA 0.128 56.289 56.100 0.102 0.000 1.026 103 R CB -2.234 28.120 30.300 0.089 0.000 3.052 103 R HN 0.273 nan 8.270 nan 0.000 0.489 104 Y N 1.930 122.210 120.300 -0.032 0.000 2.265 104 Y HA -0.296 4.254 4.550 0.000 0.000 0.280 104 Y C 1.992 177.891 175.900 -0.001 0.000 1.222 104 Y CA 2.216 60.299 58.100 -0.029 0.000 1.226 104 Y CB 0.072 38.504 38.460 -0.048 0.000 0.968 104 Y HN 0.630 nan 8.280 nan 0.000 0.540 105 I N -1.728 118.930 120.570 0.147 0.000 9.243 105 I HA -0.331 3.839 4.170 0.000 0.000 0.126 105 I C -0.362 175.832 176.117 0.129 0.000 1.860 105 I CA 0.019 61.393 61.300 0.123 0.000 2.054 105 I CB -0.518 37.541 38.000 0.098 0.000 3.964 105 I HN -0.100 nan 8.210 nan 0.000 0.174 106 L N 2.709 124.002 121.223 0.117 0.000 2.397 106 L HA 0.807 5.147 4.340 0.000 0.000 0.266 106 L C 0.369 177.265 176.870 0.042 0.000 1.040 106 L CA -0.295 54.614 54.840 0.115 0.000 0.800 106 L CB 1.065 43.218 42.059 0.158 0.000 1.324 106 L HN 0.843 nan 8.230 nan 0.000 0.469 107 A N 0.468 123.254 122.820 -0.056 0.000 2.530 107 A HA 0.661 4.981 4.320 0.000 0.000 0.279 107 A C -2.396 175.020 177.584 -0.280 0.000 1.109 107 A CA -0.878 51.086 52.037 -0.121 0.000 0.763 107 A CB 1.107 20.068 19.000 -0.066 0.000 1.257 107 A HN 0.461 nan 8.150 nan 0.000 0.424 108 P HA 0.048 nan 4.420 nan 0.000 0.211 108 P C 0.311 177.532 177.300 -0.132 0.000 1.158 108 P CA 0.581 63.586 63.100 -0.159 0.000 0.704 108 P CB 0.299 31.964 31.700 -0.057 0.000 0.618 109 E N -0.851 119.313 120.200 -0.060 0.000 2.239 109 E HA 0.504 4.854 4.350 0.000 0.000 0.261 109 E C -0.061 176.526 176.600 -0.022 0.000 1.016 109 E CA -0.890 55.490 56.400 -0.033 0.000 0.882 109 E CB 0.349 30.042 29.700 -0.012 0.000 1.190 109 E HN 0.249 nan 8.360 nan 0.000 0.415 110 G N 1.001 109.795 108.800 -0.009 0.000 2.544 110 G HA2 0.459 4.419 3.960 0.000 0.000 0.242 110 G HA3 0.459 4.419 3.960 0.000 0.000 0.242 110 G C -1.042 173.860 174.900 0.004 0.000 1.247 110 G CA -0.109 44.991 45.100 -0.000 0.000 0.840 110 G HN 0.297 nan 8.290 nan 0.000 0.578 111 L N 0.101 121.329 121.223 0.008 0.000 2.393 111 L HA 0.471 4.811 4.340 0.000 0.000 0.260 111 L C 1.030 177.909 176.870 0.014 0.000 1.002 111 L CA -0.636 54.210 54.840 0.011 0.000 0.818 111 L CB 2.092 44.158 42.059 0.011 0.000 1.369 111 L HN 0.630 nan 8.230 nan 0.000 0.412 112 T N -0.247 114.315 114.554 0.013 0.000 3.311 112 T HA 0.164 4.514 4.350 0.000 0.000 0.202 112 T C 0.106 174.816 174.700 0.016 0.000 0.880 112 T CA 0.439 62.547 62.100 0.013 0.000 2.029 112 T CB 0.103 68.977 68.868 0.009 0.000 1.693 112 T HN 0.269 nan 8.240 nan 0.000 0.438 113 V N 1.276 121.196 119.914 0.011 0.000 2.383 113 V HA 0.712 4.832 4.120 0.000 0.000 0.261 113 V C 0.496 176.590 176.094 0.000 0.000 0.987 113 V CA -0.054 62.251 62.300 0.009 0.000 0.853 113 V CB 0.227 32.054 31.823 0.005 0.000 1.095 113 V HN 0.910 nan 8.190 nan 0.000 0.461 114 G N 1.189 109.990 108.800 0.001 0.000 3.307 114 G HA2 0.684 4.644 3.960 0.000 0.000 0.147 114 G HA3 0.684 4.644 3.960 0.000 0.000 0.147 114 G C 0.237 175.131 174.900 -0.011 0.000 1.183 114 G CA 0.586 45.681 45.100 -0.008 0.000 1.485 114 G HN 1.563 nan 8.290 nan 0.000 0.726 115 A N -2.134 120.682 122.820 -0.008 0.000 6.359 115 A HA 0.162 4.482 4.320 0.000 0.000 0.256 115 A C 1.028 178.597 177.584 -0.025 0.000 2.122 115 A CA 2.297 54.328 52.037 -0.011 0.000 0.707 115 A CB -1.476 17.523 19.000 -0.002 0.000 1.048 115 A HN 1.883 nan 8.150 nan 0.000 0.373 116 T N -2.736 111.799 114.554 -0.032 0.000 3.661 116 T HA 0.465 4.815 4.350 0.000 0.000 0.243 116 T C 0.386 175.044 174.700 -0.071 0.000 0.931 116 T CA 1.079 63.150 62.100 -0.048 0.000 1.115 116 T CB -0.693 68.154 68.868 -0.036 0.000 1.115 116 T HN 2.484 nan 8.240 nan 0.000 0.378 117 V N 2.494 122.374 119.914 -0.056 0.000 3.576 117 V HA -0.167 3.953 4.120 0.000 0.000 0.511 117 V C 0.510 176.549 176.094 -0.091 0.000 0.682 117 V CA 0.890 63.148 62.300 -0.070 0.000 2.064 117 V CB -0.721 31.042 31.823 -0.099 0.000 2.487 117 V HN 0.846 nan 8.190 nan 0.000 0.511 118 N N 1.136 119.797 118.700 -0.065 0.000 2.072 118 N HA 0.364 5.104 4.740 0.000 0.000 0.246 118 N C 1.065 176.559 175.510 -0.026 0.000 1.215 118 N CA 0.784 53.800 53.050 -0.056 0.000 0.799 118 N CB 0.773 39.238 38.487 -0.038 0.000 1.407 118 N HN 2.138 nan 8.380 nan 0.000 0.489 119 A N 0.245 123.061 122.820 -0.008 0.000 2.829 119 A HA -0.129 4.191 4.320 0.000 0.000 0.267 119 A C 0.448 178.009 177.584 -0.038 0.000 1.370 119 A CA 1.309 53.350 52.037 0.007 0.000 0.900 119 A CB -2.202 16.848 19.000 0.083 0.000 1.044 119 A HN 0.448 nan 8.150 nan 0.000 0.691 120 G N -0.695 108.077 108.800 -0.047 0.000 2.370 120 G HA2 0.568 4.528 3.960 0.000 0.000 0.317 120 G HA3 0.568 4.528 3.960 0.000 0.000 0.317 120 G C -2.478 172.365 174.900 -0.096 0.000 1.162 120 G CA -1.591 43.469 45.100 -0.065 0.000 0.922 120 G HN 0.123 nan 8.290 nan 0.000 0.454 121 P HA -0.047 nan 4.420 nan 0.000 0.249 121 P C -0.311 176.947 177.300 -0.071 0.000 1.140 121 P CA 0.989 63.964 63.100 -0.208 0.000 0.803 121 P CB 0.111 31.718 31.700 -0.155 0.000 0.745 122 E N 1.119 121.295 120.200 -0.041 0.000 7.199 122 E HA -0.164 4.186 4.350 0.000 0.000 0.263 122 E C 0.071 176.683 176.600 0.019 0.000 1.009 122 E CA 1.134 57.577 56.400 0.071 0.000 1.473 122 E CB -1.399 28.374 29.700 0.121 0.000 0.927 122 E HN 0.499 nan 8.360 nan 0.000 0.276 123 A N 2.980 125.810 122.820 0.016 0.000 1.663 123 A HA 0.426 4.746 4.320 0.000 0.000 0.152 123 A C -0.950 176.640 177.584 0.009 0.000 1.634 123 A CA 0.463 52.501 52.037 0.002 0.000 1.780 123 A CB 0.388 19.377 19.000 -0.017 0.000 1.649 123 A HN 0.389 nan 8.150 nan 0.000 1.147 124 E N 0.079 120.284 120.200 0.008 0.000 2.272 124 E HA 0.615 4.965 4.350 0.000 0.000 0.269 124 E C -2.610 174.003 176.600 0.021 0.000 0.877 124 E CA -1.738 54.669 56.400 0.012 0.000 0.755 124 E CB 0.868 30.568 29.700 0.000 0.000 1.192 124 E HN 0.085 nan 8.360 nan 0.000 0.422 125 P HA -0.160 nan 4.420 nan 0.000 0.216 125 P C 0.416 177.732 177.300 0.027 0.000 1.150 125 P CA 1.184 64.302 63.100 0.030 0.000 0.837 125 P CB 0.258 31.973 31.700 0.025 0.000 0.786 126 K N -0.310 120.101 120.400 0.019 0.000 2.353 126 K HA 0.044 4.364 4.320 0.000 0.000 0.191 126 K C 0.747 177.358 176.600 0.018 0.000 1.102 126 K CA 0.491 56.788 56.287 0.016 0.000 1.131 126 K CB -1.237 31.269 32.500 0.009 0.000 1.566 126 K HN -0.008 nan 8.250 nan 0.000 0.490 127 L N -0.416 120.814 121.223 0.013 0.000 2.290 127 L HA 0.575 4.915 4.340 0.000 0.000 0.284 127 L C 0.529 177.409 176.870 0.016 0.000 1.078 127 L CA -0.121 54.729 54.840 0.017 0.000 0.815 127 L CB 0.845 42.912 42.059 0.013 0.000 1.162 127 L HN 0.513 nan 8.230 nan 0.000 0.435 128 G N 1.630 110.446 108.800 0.027 0.000 2.827 128 G HA2 0.552 4.512 3.960 0.000 0.000 0.296 128 G HA3 0.552 4.512 3.960 0.000 0.000 0.296 128 G C -0.547 174.379 174.900 0.044 0.000 1.362 128 G CA -0.496 44.617 45.100 0.023 0.000 0.809 128 G HN 0.498 nan 8.290 nan 0.000 0.522 129 N N -0.743 117.976 118.700 0.033 0.000 3.379 129 N HA 0.273 5.013 4.740 0.000 0.000 0.197 129 N C 0.573 176.095 175.510 0.020 0.000 1.350 129 N CA 0.434 53.521 53.050 0.061 0.000 1.140 129 N CB 0.118 38.661 38.487 0.094 0.000 1.164 129 N HN 0.682 nan 8.380 nan 0.000 0.627 130 A N 1.909 124.681 122.820 -0.080 0.000 2.362 130 A HA 0.625 4.945 4.320 0.000 0.000 0.276 130 A C -0.023 177.416 177.584 -0.241 0.000 1.153 130 A CA -0.065 51.822 52.037 -0.251 0.000 0.813 130 A CB -0.460 18.368 19.000 -0.286 0.000 1.081 130 A HN 0.494 nan 8.150 nan 0.000 0.507 131 L N 0.228 121.279 121.223 -0.286 0.000 2.789 131 L HA 0.563 4.903 4.340 0.000 0.000 0.254 131 L C -3.250 173.429 176.870 -0.319 0.000 0.952 131 L CA -1.827 52.782 54.840 -0.386 0.000 0.942 131 L CB 0.865 42.583 42.059 -0.567 0.000 1.502 131 L HN 0.378 nan 8.230 nan 0.000 0.425 132 P HA 0.152 nan 4.420 nan 0.000 0.273 132 P C -1.175 176.233 177.300 0.179 0.000 1.252 132 P CA -0.273 62.829 63.100 0.004 0.000 0.809 132 P CB 0.375 32.181 31.700 0.175 0.000 1.017 133 L N 2.673 124.061 121.223 0.276 0.000 2.353 133 L HA 0.333 4.673 4.340 0.000 0.000 0.270 133 L C 0.599 177.645 176.870 0.293 0.000 1.003 133 L CA 0.369 55.398 54.840 0.315 0.000 0.862 133 L CB 0.622 42.814 42.059 0.222 0.000 1.221 133 L HN 0.489 nan 8.230 nan 0.000 0.430 134 R N 2.458 123.157 120.500 0.331 0.000 2.170 134 R HA 0.062 4.402 4.340 0.000 0.000 0.153 134 R C -0.268 176.054 176.300 0.037 0.000 0.724 134 R CA -0.042 56.131 56.100 0.121 0.000 1.379 134 R CB -0.028 30.243 30.300 -0.049 0.000 1.439 134 R HN 0.272 nan 8.270 nan 0.000 0.456 135 F N 2.785 122.774 119.950 0.064 0.000 2.677 135 F HA 0.147 4.674 4.527 0.000 0.000 0.358 135 F C 0.905 176.739 175.800 0.056 0.000 1.266 135 F CA -0.083 57.949 58.000 0.054 0.000 1.262 135 F CB 0.276 39.305 39.000 0.050 0.000 1.684 135 F HN -0.264 nan 8.300 nan 0.000 0.671 136 V N 0.225 120.221 119.914 0.137 0.000 2.666 136 V HA 0.300 4.420 4.120 0.000 0.000 0.261 136 V C -2.234 173.898 176.094 0.063 0.000 0.892 136 V CA -1.199 61.166 62.300 0.108 0.000 0.937 136 V CB 0.770 32.655 31.823 0.103 0.000 1.063 136 V HN 0.163 nan 8.190 nan 0.000 0.494 137 P HA -0.006 nan 4.420 nan 0.000 0.215 137 P C 1.561 178.881 177.300 0.033 0.000 1.157 137 P CA 1.939 65.059 63.100 0.033 0.000 0.856 137 P CB 0.377 32.095 31.700 0.030 0.000 0.786 138 V N -5.325 114.613 119.914 0.041 0.000 2.911 138 V HA 0.500 4.620 4.120 0.000 0.000 0.237 138 V C 1.298 177.415 176.094 0.038 0.000 1.156 138 V CA 0.489 62.810 62.300 0.035 0.000 1.180 138 V CB -1.364 30.479 31.823 0.033 0.000 0.932 138 V HN 0.216 nan 8.190 nan 0.000 0.483 139 G N 1.292 110.121 108.800 0.049 0.000 2.326 139 G HA2 0.061 4.021 3.960 0.000 0.000 0.286 139 G HA3 0.061 4.021 3.960 0.000 0.000 0.286 139 G C 0.338 175.264 174.900 0.043 0.000 1.096 139 G CA 0.546 45.677 45.100 0.051 0.000 1.003 139 G HN 1.398 nan 8.290 nan 0.000 0.503 140 A N -0.440 122.407 122.820 0.045 0.000 2.311 140 A HA 0.783 5.103 4.320 0.000 0.000 0.269 140 A C 1.624 179.235 177.584 0.045 0.000 1.514 140 A CA 0.380 52.441 52.037 0.040 0.000 0.827 140 A CB -0.463 18.560 19.000 0.038 0.000 1.358 140 A HN 2.054 nan 8.150 nan 0.000 0.549 141 V N -0.738 119.203 119.914 0.046 0.000 2.625 141 V HA 0.240 4.360 4.120 0.000 0.000 0.305 141 V C 1.172 177.310 176.094 0.073 0.000 1.055 141 V CA 0.480 62.815 62.300 0.059 0.000 1.209 141 V CB -0.995 30.863 31.823 0.058 0.000 0.877 141 V HN 0.990 nan 8.190 nan 0.000 0.489 142 V N 0.815 120.781 119.914 0.085 0.000 2.607 142 V HA 0.233 4.353 4.120 0.000 0.000 0.228 142 V C 1.421 177.612 176.094 0.162 0.000 1.106 142 V CA 0.954 63.309 62.300 0.093 0.000 1.141 142 V CB -1.240 30.619 31.823 0.059 0.000 0.808 142 V HN 1.218 nan 8.190 nan 0.000 0.501 143 H N 1.257 120.335 119.070 0.014 0.000 2.819 143 H HA -0.181 4.375 4.556 0.000 0.000 0.315 143 H C 0.366 175.702 175.328 0.012 0.000 1.242 143 H CA 1.035 57.091 56.048 0.013 0.000 1.157 143 H CB -1.197 28.578 29.762 0.021 0.000 1.451 143 H HN 1.192 nan 8.280 nan 0.000 0.430 144 A N 0.455 123.315 122.820 0.067 0.000 2.353 144 A HA 0.206 4.526 4.320 0.000 0.000 0.211 144 A C 0.738 178.295 177.584 -0.045 0.000 2.295 144 A CA 0.003 52.063 52.037 0.039 0.000 1.379 144 A CB -0.249 18.806 19.000 0.093 0.000 0.809 144 A HN 0.144 nan 8.150 nan 0.000 0.491 145 L N 0.964 122.156 121.223 -0.052 0.000 2.517 145 L HA 0.354 4.694 4.340 0.000 0.000 0.294 145 L C 0.563 177.359 176.870 -0.123 0.000 1.264 145 L CA 0.863 55.655 54.840 -0.080 0.000 0.839 145 L CB -0.003 42.022 42.059 -0.055 0.000 1.098 145 L HN 0.617 nan 8.230 nan 0.000 0.525 146 E N 1.211 121.324 120.200 -0.145 0.000 2.431 146 E HA 0.466 4.816 4.350 0.000 0.000 0.287 146 E C -1.347 175.181 176.600 -0.119 0.000 1.032 146 E CA -0.691 55.618 56.400 -0.151 0.000 0.839 146 E CB 1.105 30.663 29.700 -0.238 0.000 1.218 146 E HN 0.462 nan 8.360 nan 0.000 0.424 147 L N 2.656 123.838 121.223 -0.070 0.000 2.366 147 L HA 0.798 5.138 4.340 0.000 0.000 0.266 147 L C -1.520 175.344 176.870 -0.010 0.000 1.010 147 L CA -0.729 54.090 54.840 -0.034 0.000 0.879 147 L CB 0.932 42.982 42.059 -0.015 0.000 1.228 147 L HN 0.690 nan 8.230 nan 0.000 0.439 148 V N 2.717 122.631 119.914 -0.000 0.000 2.850 148 V HA 0.248 4.368 4.120 0.000 0.000 0.276 148 V C -2.246 173.880 176.094 0.054 0.000 1.467 148 V CA -1.080 61.238 62.300 0.029 0.000 0.926 148 V CB 1.002 32.846 31.823 0.036 0.000 1.131 148 V HN 0.378 nan 8.190 nan 0.000 0.453 149 P HA -0.135 nan 4.420 nan 0.000 0.202 149 P C 1.675 179.040 177.300 0.109 0.000 1.149 149 P CA 2.552 65.702 63.100 0.083 0.000 0.931 149 P CB -0.042 31.699 31.700 0.067 0.000 0.762 150 G N -0.238 108.609 108.800 0.078 0.000 2.440 150 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 150 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 150 G C 1.213 176.183 174.900 0.116 0.000 1.154 150 G CA 0.848 45.992 45.100 0.073 0.000 0.767 150 G HN 0.327 nan 8.290 nan 0.000 0.552 151 K N -0.489 119.974 120.400 0.105 0.000 2.583 151 K HA 0.558 4.878 4.320 0.000 0.000 0.266 151 K C -0.005 176.694 176.600 0.165 0.000 1.037 151 K CA 0.496 56.864 56.287 0.136 0.000 0.996 151 K CB 0.639 33.203 32.500 0.106 0.000 1.307 151 K HN 0.363 nan 8.250 nan 0.000 0.502 152 G N -1.001 107.865 108.800 0.110 0.000 1.843 152 G HA2 0.509 4.469 3.960 0.000 0.000 0.278 152 G HA3 0.509 4.469 3.960 0.000 0.000 0.278 152 G C -0.945 173.909 174.900 -0.078 0.000 1.708 152 G CA 0.046 45.057 45.100 -0.148 0.000 0.918 152 G HN 0.680 nan 8.290 nan 0.000 0.661 153 A N 1.596 124.359 122.820 -0.096 0.000 1.805 153 A HA 0.747 5.067 4.320 0.000 0.000 0.127 153 A C 1.033 178.571 177.584 -0.076 0.000 1.483 153 A CA 1.747 53.751 52.037 -0.055 0.000 2.456 153 A CB -0.402 18.585 19.000 -0.021 0.000 2.518 153 A HN 1.636 nan 8.150 nan 0.000 1.267 154 Q N -0.949 118.812 119.800 -0.064 0.000 1.509 154 Q HA -0.237 4.103 4.340 0.000 0.000 0.310 154 Q C 0.306 176.263 176.000 -0.073 0.000 0.846 154 Q CA 1.576 57.339 55.803 -0.066 0.000 0.908 154 Q CB -1.929 26.765 28.738 -0.073 0.000 3.004 154 Q HN 1.364 nan 8.270 nan 0.000 0.574 155 L N -0.325 120.847 121.223 -0.085 0.000 2.535 155 L HA 0.290 4.630 4.340 0.000 0.000 0.301 155 L C 0.740 177.550 176.870 -0.101 0.000 1.275 155 L CA 0.967 55.742 54.840 -0.107 0.000 0.843 155 L CB -0.099 41.864 42.059 -0.160 0.000 1.094 155 L HN 0.646 nan 8.230 nan 0.000 0.532 156 A N 1.053 123.813 122.820 -0.099 0.000 2.554 156 A HA 0.379 4.699 4.320 0.000 0.000 0.266 156 A C 0.125 177.681 177.584 -0.047 0.000 0.938 156 A CA -0.583 51.417 52.037 -0.061 0.000 1.045 156 A CB 0.194 19.158 19.000 -0.059 0.000 1.198 156 A HN 0.639 nan 8.150 nan 0.000 0.528 157 R N 0.041 120.485 120.500 -0.093 0.000 2.670 157 R HA 0.429 4.769 4.340 0.000 0.000 0.289 157 R C -0.150 176.118 176.300 -0.053 0.000 0.965 157 R CA -0.513 55.552 56.100 -0.058 0.000 0.899 157 R CB 1.327 31.592 30.300 -0.059 0.000 1.173 157 R HN 0.128 nan 8.270 nan 0.000 0.456 158 S N 1.059 116.781 115.700 0.037 0.000 3.864 158 S HA 0.344 4.814 4.470 0.000 0.000 0.202 158 S C -0.545 174.078 174.600 0.038 0.000 1.402 158 S CA -0.250 58.010 58.200 0.100 0.000 1.072 158 S CB -0.665 62.615 63.200 0.134 0.000 1.383 158 S HN 0.579 nan 8.310 nan 0.000 0.458 159 A N 0.846 123.662 122.820 -0.008 0.000 2.414 159 A HA 0.713 5.033 4.320 0.000 0.000 0.286 159 A C 0.885 178.451 177.584 -0.030 0.000 1.073 159 A CA -0.160 51.865 52.037 -0.020 0.000 0.727 159 A CB 0.609 19.590 19.000 -0.032 0.000 1.215 159 A HN 1.274 nan 8.150 nan 0.000 0.430 160 G N 2.373 111.164 108.800 -0.014 0.000 2.889 160 G HA2 -0.028 3.932 3.960 0.000 0.000 0.308 160 G HA3 -0.028 3.932 3.960 0.000 0.000 0.308 160 G C 1.173 176.072 174.900 -0.000 0.000 1.248 160 G CA 1.608 46.700 45.100 -0.013 0.000 0.982 160 G HN 2.985 nan 8.290 nan 0.000 0.571 161 T N -3.060 111.474 114.554 -0.033 0.000 3.580 161 T HA 0.291 4.641 4.350 0.000 0.000 0.402 161 T C 0.207 174.929 174.700 0.037 0.000 0.765 161 T CA 1.853 63.934 62.100 -0.030 0.000 2.064 161 T CB -2.431 66.388 68.868 -0.082 0.000 1.724 161 T HN 2.801 nan 8.240 nan 0.000 0.719 162 S N -1.161 114.550 115.700 0.019 0.000 2.511 162 S HA 0.580 5.050 4.470 0.000 0.000 0.283 162 S C -0.563 174.046 174.600 0.015 0.000 1.078 162 S CA -0.495 57.721 58.200 0.028 0.000 0.994 162 S CB 1.134 64.352 63.200 0.029 0.000 1.171 162 S HN 2.003 nan 8.310 nan 0.000 0.444 163 V N 0.206 120.130 119.914 0.017 0.000 2.656 163 V HA 0.737 4.857 4.120 0.000 0.000 0.307 163 V C -0.451 175.652 176.094 0.014 0.000 1.051 163 V CA -0.645 61.661 62.300 0.010 0.000 0.893 163 V CB 1.896 33.722 31.823 0.004 0.000 0.999 163 V HN 0.934 nan 8.190 nan 0.000 0.426 164 Q N 2.368 122.173 119.800 0.009 0.000 2.261 164 Q HA 0.511 4.851 4.340 0.000 0.000 0.252 164 Q C -0.889 175.115 176.000 0.006 0.000 0.915 164 Q CA -0.225 55.584 55.803 0.010 0.000 0.915 164 Q CB 1.830 30.571 28.738 0.004 0.000 1.204 164 Q HN 0.831 nan 8.270 nan 0.000 0.421 165 V N 4.451 124.373 119.914 0.012 0.000 2.439 165 V HA 0.127 4.247 4.120 0.000 0.000 0.282 165 V C 0.354 176.449 176.094 0.001 0.000 1.039 165 V CA -0.576 61.729 62.300 0.008 0.000 0.913 165 V CB 1.434 33.273 31.823 0.026 0.000 0.983 165 V HN 0.778 nan 8.190 nan 0.000 0.460 166 Q N 2.394 122.186 119.800 -0.014 0.000 2.631 166 Q HA 0.333 4.673 4.340 0.000 0.000 0.184 166 Q C 1.344 177.341 176.000 -0.006 0.000 1.157 166 Q CA 0.910 56.703 55.803 -0.016 0.000 1.241 166 Q CB -0.167 28.553 28.738 -0.031 0.000 1.343 166 Q HN 0.842 nan 8.270 nan 0.000 0.671 167 G N -0.076 108.722 108.800 -0.003 0.000 2.830 167 G HA2 0.099 4.059 3.960 0.000 0.000 0.172 167 G HA3 0.099 4.059 3.960 0.000 0.000 0.172 167 G C -0.689 174.231 174.900 0.033 0.000 1.782 167 G CA 0.354 45.462 45.100 0.013 0.000 0.900 167 G HN 0.364 nan 8.290 nan 0.000 0.389 168 K N 0.233 120.660 120.400 0.044 0.000 2.556 168 K HA 0.138 4.458 4.320 0.000 0.000 0.322 168 K C -0.685 175.969 176.600 0.090 0.000 1.420 168 K CA -0.208 56.136 56.287 0.096 0.000 1.044 168 K CB 0.056 32.626 32.500 0.117 0.000 1.427 168 K HN 0.757 nan 8.250 nan 0.000 0.509 169 E N 0.397 120.646 120.200 0.082 0.000 2.538 169 E HA 0.490 4.840 4.350 0.000 0.000 0.232 169 E C -0.506 176.154 176.600 0.101 0.000 0.830 169 E CA -1.085 55.360 56.400 0.074 0.000 0.916 169 E CB 0.605 30.333 29.700 0.047 0.000 1.567 169 E HN 0.145 nan 8.360 nan 0.000 0.389 170 S N 0.203 115.949 115.700 0.077 0.000 2.589 170 S HA 0.025 4.495 4.470 0.000 0.000 0.265 170 S C 0.038 174.693 174.600 0.092 0.000 1.342 170 S CA 0.341 58.590 58.200 0.082 0.000 1.005 170 S CB -0.003 63.230 63.200 0.054 0.000 0.909 170 S HN 0.761 nan 8.310 nan 0.000 0.555 171 D N -0.736 119.724 120.400 0.100 0.000 2.880 171 D HA -0.222 4.418 4.640 0.000 0.000 0.198 171 D C -0.138 176.271 176.300 0.182 0.000 1.059 171 D CA 1.373 55.431 54.000 0.096 0.000 1.019 171 D CB -1.101 39.730 40.800 0.051 0.000 1.112 171 D HN 0.781 nan 8.370 nan 0.000 0.424 172 Y N -0.661 119.683 120.300 0.073 0.000 2.845 172 Y HA -0.224 4.326 4.550 0.000 0.000 0.144 172 Y C -1.266 174.712 175.900 0.130 0.000 1.742 172 Y CA 0.532 58.689 58.100 0.095 0.000 1.074 172 Y CB -0.777 37.749 38.460 0.111 0.000 1.682 172 Y HN -0.035 nan 8.280 nan 0.000 0.320 173 V N 6.784 126.491 119.914 -0.344 0.000 2.760 173 V HA 0.827 4.947 4.120 0.000 0.000 0.309 173 V C -0.096 175.814 176.094 -0.308 0.000 1.077 173 V CA -0.279 61.844 62.300 -0.295 0.000 0.910 173 V CB 1.865 33.642 31.823 -0.076 0.000 1.008 173 V HN 0.644 nan 8.190 nan 0.000 0.424 174 I N 0.923 121.327 120.570 -0.278 0.000 3.395 174 I HA 0.886 5.056 4.170 0.000 0.000 0.318 174 I C -0.388 175.670 176.117 -0.099 0.000 1.262 174 I CA -1.660 59.539 61.300 -0.170 0.000 0.910 174 I CB 1.449 39.340 38.000 -0.181 0.000 1.329 174 I HN 0.510 nan 8.210 nan 0.000 0.485 175 V N 0.019 119.900 119.914 -0.054 0.000 3.584 175 V HA -0.157 3.963 4.120 0.000 0.000 0.512 175 V C 0.559 176.641 176.094 -0.020 0.000 0.682 175 V CA 0.210 62.493 62.300 -0.028 0.000 2.064 175 V CB -1.219 30.590 31.823 -0.023 0.000 2.486 175 V HN 0.945 nan 8.190 nan 0.000 0.511 176 R N 2.870 123.364 120.500 -0.011 0.000 2.527 176 R HA 0.899 5.239 4.340 0.000 0.000 0.236 176 R C -0.581 175.715 176.300 -0.006 0.000 1.257 176 R CA -0.508 55.589 56.100 -0.006 0.000 1.088 176 R CB 0.397 30.693 30.300 -0.006 0.000 1.396 176 R HN 0.730 nan 8.270 nan 0.000 0.571 177 L N -3.491 117.730 121.223 -0.004 0.000 2.549 177 L HA 0.424 4.764 4.340 0.000 0.000 0.259 177 L C -2.448 174.417 176.870 -0.008 0.000 0.934 177 L CA -1.831 53.005 54.840 -0.008 0.000 0.865 177 L CB 0.866 42.921 42.059 -0.007 0.000 1.352 177 L HN 0.310 nan 8.230 nan 0.000 0.410 178 P HA -0.327 nan 4.420 nan 0.000 0.225 178 P C 0.759 178.053 177.300 -0.010 0.000 0.859 178 P CA 2.624 65.714 63.100 -0.016 0.000 1.075 178 P CB -0.113 31.572 31.700 -0.026 0.000 0.699 179 S N -4.052 111.643 115.700 -0.007 0.000 2.787 179 S HA 0.289 4.759 4.470 0.000 0.000 0.255 179 S C 0.792 175.395 174.600 0.004 0.000 1.051 179 S CA 0.138 58.337 58.200 -0.003 0.000 1.124 179 S CB 1.138 64.336 63.200 -0.004 0.000 1.104 179 S HN 0.331 nan 8.310 nan 0.000 0.623 180 G N 2.316 111.120 108.800 0.007 0.000 3.286 180 G HA2 0.317 4.277 3.960 0.000 0.000 0.303 180 G HA3 0.317 4.277 3.960 0.000 0.000 0.303 180 G C -0.087 174.828 174.900 0.024 0.000 0.974 180 G CA -0.308 44.802 45.100 0.017 0.000 1.635 180 G HN 0.131 nan 8.290 nan 0.000 0.535 181 E N 1.282 121.495 120.200 0.021 0.000 3.048 181 E HA -0.130 4.220 4.350 0.000 0.000 0.280 181 E C 1.041 177.663 176.600 0.036 0.000 0.905 181 E CA 0.290 56.701 56.400 0.017 0.000 0.977 181 E CB 0.603 30.310 29.700 0.012 0.000 0.954 181 E HN 0.324 nan 8.360 nan 0.000 0.500 182 L N 0.535 121.764 121.223 0.009 0.000 4.739 182 L HA -0.317 4.023 4.340 0.000 0.000 0.437 182 L C 1.085 178.022 176.870 0.113 0.000 1.117 182 L CA 1.829 56.678 54.840 0.015 0.000 0.970 182 L CB -1.610 40.407 42.059 -0.071 0.000 1.965 182 L HN 0.685 nan 8.230 nan 0.000 0.872 183 R N 0.397 120.954 120.500 0.095 0.000 3.701 183 R HA 0.354 4.694 4.340 0.000 0.000 0.210 183 R C 0.333 176.671 176.300 0.064 0.000 1.598 183 R CA -0.623 55.537 56.100 0.100 0.000 1.427 183 R CB -0.153 30.189 30.300 0.071 0.000 1.339 183 R HN 0.190 nan 8.270 nan 0.000 0.720 184 R N 1.243 121.786 120.500 0.071 0.000 2.614 184 R HA -0.019 4.321 4.340 0.000 0.000 0.335 184 R C -0.169 176.145 176.300 0.024 0.000 0.859 184 R CA 0.131 56.250 56.100 0.033 0.000 1.123 184 R CB 0.131 30.454 30.300 0.039 0.000 0.887 184 R HN 0.245 nan 8.270 nan 0.000 0.407 185 V N 2.858 122.775 119.914 0.003 0.000 2.617 185 V HA 0.088 4.208 4.120 0.000 0.000 0.298 185 V C 0.443 176.543 176.094 0.010 0.000 1.048 185 V CA -0.860 61.450 62.300 0.016 0.000 0.964 185 V CB 1.295 33.120 31.823 0.004 0.000 1.004 185 V HN 0.698 nan 8.190 nan 0.000 0.466 186 H N 2.052 121.104 119.070 -0.030 0.000 2.679 186 H HA 0.570 5.126 4.556 0.000 0.000 0.369 186 H C -0.118 175.210 175.328 -0.000 0.000 1.178 186 H CA 0.751 56.785 56.048 -0.024 0.000 1.419 186 H CB 1.065 30.841 29.762 0.023 0.000 1.458 186 H HN 0.779 nan 8.280 nan 0.000 0.605 187 S N 2.488 117.781 115.700 -0.678 0.000 2.543 187 S HA 0.309 4.779 4.470 0.000 0.000 0.273 187 S C -1.373 173.116 174.600 -0.186 0.000 1.152 187 S CA -0.640 57.328 58.200 -0.387 0.000 0.910 187 S CB 0.806 63.917 63.200 -0.148 0.000 1.105 187 S HN 0.859 nan 8.310 nan 0.000 0.465 188 E N 3.335 123.474 120.200 -0.100 0.000 3.152 188 E HA 0.375 4.725 4.350 0.000 0.000 0.320 188 E C -0.806 175.836 176.600 0.069 0.000 1.108 188 E CA -0.280 56.141 56.400 0.035 0.000 1.032 188 E CB -0.153 29.570 29.700 0.039 0.000 1.351 188 E HN 0.739 nan 8.360 nan 0.000 0.391 189 C N 0.442 119.799 119.300 0.095 0.000 3.973 189 C HA 0.656 5.116 4.460 0.000 0.000 0.131 189 C C -1.154 174.005 174.990 0.282 0.000 3.088 189 C CA -0.151 58.962 59.018 0.159 0.000 1.591 189 C CB 0.469 28.227 27.740 0.031 0.000 3.354 189 C HN 0.698 nan 8.230 nan 0.000 0.446 190 Y N -0.519 119.796 120.300 0.025 0.000 2.952 190 Y HA 0.827 5.377 4.550 0.000 0.000 0.346 190 Y C -0.616 175.301 175.900 0.028 0.000 1.388 190 Y CA -0.335 57.778 58.100 0.022 0.000 1.097 190 Y CB 0.190 38.651 38.460 0.003 0.000 1.732 190 Y HN 1.206 nan 8.280 nan 0.000 0.431 191 A N -0.220 122.702 122.820 0.171 0.000 4.056 191 A HA 0.557 4.877 4.320 0.000 0.000 0.277 191 A C -0.293 177.413 177.584 0.204 0.000 1.037 191 A CA 0.126 52.200 52.037 0.061 0.000 0.572 191 A CB 0.432 19.445 19.000 0.021 0.000 1.685 191 A HN 1.252 nan 8.150 nan 0.000 0.799 192 T N -0.127 114.509 114.554 0.137 0.000 3.058 192 T HA 0.344 4.694 4.350 0.000 0.000 0.278 192 T C 0.368 175.126 174.700 0.097 0.000 0.974 192 T CA 0.671 62.849 62.100 0.130 0.000 0.893 192 T CB -0.790 68.155 68.868 0.129 0.000 1.138 192 T HN 1.611 nan 8.240 nan 0.000 0.529 193 I N 1.587 122.214 120.570 0.094 0.000 4.719 193 I HA -0.131 4.039 4.170 0.000 0.000 0.126 193 I C -0.188 175.969 176.117 0.065 0.000 1.154 193 I CA 0.798 62.146 61.300 0.080 0.000 2.669 193 I CB -0.708 37.337 38.000 0.075 0.000 1.842 193 I HN 0.440 nan 8.210 nan 0.000 0.327 194 G N 4.482 113.322 108.800 0.068 0.000 2.547 194 G HA2 0.736 4.696 3.960 0.000 0.000 0.291 194 G HA3 0.736 4.696 3.960 0.000 0.000 0.291 194 G C -0.538 174.380 174.900 0.029 0.000 1.471 194 G CA -0.264 44.854 45.100 0.030 0.000 0.798 194 G HN 1.160 nan 8.290 nan 0.000 0.504 195 A N -0.714 122.102 122.820 -0.007 0.000 2.262 195 A HA 0.627 4.947 4.320 0.000 0.000 0.275 195 A C 1.569 179.125 177.584 -0.047 0.000 1.402 195 A CA 0.789 52.829 52.037 0.004 0.000 0.817 195 A CB 0.192 19.191 19.000 -0.002 0.000 1.271 195 A HN 1.762 nan 8.150 nan 0.000 0.520 196 V N -1.334 118.596 119.914 0.027 0.000 3.212 196 V HA 0.474 4.594 4.120 0.000 0.000 0.244 196 V C 0.983 177.085 176.094 0.013 0.000 1.151 196 V CA 1.537 63.892 62.300 0.091 0.000 1.119 196 V CB -0.482 31.475 31.823 0.222 0.000 0.838 196 V HN 2.414 nan 8.190 nan 0.000 0.470 197 G N 1.858 110.663 108.800 0.009 0.000 3.414 197 G HA2 -0.231 3.729 3.960 0.000 0.000 0.504 197 G HA3 -0.231 3.729 3.960 0.000 0.000 0.504 197 G C -0.031 174.897 174.900 0.047 0.000 0.936 197 G CA 0.295 45.403 45.100 0.013 0.000 0.748 197 G HN 0.991 nan 8.290 nan 0.000 0.408 198 N N -0.503 118.216 118.700 0.032 0.000 2.610 198 N HA -0.149 4.591 4.740 0.000 0.000 0.271 198 N C 1.677 177.231 175.510 0.072 0.000 1.146 198 N CA 0.696 53.773 53.050 0.044 0.000 0.711 198 N CB -0.695 37.816 38.487 0.039 0.000 0.883 198 N HN 1.715 nan 8.380 nan 0.000 0.548 199 A N 1.371 124.194 122.820 0.006 0.000 1.837 199 A HA -0.247 4.073 4.320 0.000 0.000 0.216 199 A C 1.939 179.513 177.584 -0.016 0.000 1.210 199 A CA 1.882 53.914 52.037 -0.009 0.000 0.632 199 A CB -0.422 18.540 19.000 -0.063 0.000 0.843 199 A HN 0.692 nan 8.150 nan 0.000 0.448 200 E N 0.305 120.446 120.200 -0.097 0.000 2.187 200 E HA -0.266 4.084 4.350 0.000 0.000 0.199 200 E C 0.357 176.970 176.600 0.023 0.000 1.004 200 E CA 1.262 57.618 56.400 -0.074 0.000 0.813 200 E CB -0.493 29.111 29.700 -0.160 0.000 0.736 200 E HN 0.669 nan 8.360 nan 0.000 0.468 201 H N 0.128 119.180 119.070 -0.029 0.000 3.524 201 H HA 0.056 4.612 4.556 0.000 0.000 0.242 201 H C 0.641 175.978 175.328 0.015 0.000 1.328 201 H CA 1.059 57.112 56.048 0.008 0.000 1.534 201 H CB -0.081 29.693 29.762 0.021 0.000 1.689 201 H HN -0.005 nan 8.280 nan 0.000 0.537 202 K N 1.896 122.177 120.400 -0.199 0.000 2.532 202 K HA 0.100 4.420 4.320 0.000 0.000 0.169 202 K C 0.144 176.664 176.600 -0.134 0.000 1.870 202 K CA 0.127 56.313 56.287 -0.169 0.000 1.217 202 K CB 0.388 32.847 32.500 -0.068 0.000 1.863 202 K HN 0.405 nan 8.250 nan 0.000 0.566 203 N N 0.936 119.580 118.700 -0.094 0.000 2.307 203 N HA 0.133 4.873 4.740 0.000 0.000 0.248 203 N C -0.934 174.563 175.510 -0.021 0.000 1.322 203 N CA -0.169 52.850 53.050 -0.050 0.000 0.861 203 N CB 0.804 39.276 38.487 -0.025 0.000 1.303 203 N HN 0.254 nan 8.380 nan 0.000 0.498 204 I N 1.983 122.531 120.570 -0.035 0.000 2.664 204 I HA -0.027 4.143 4.170 0.000 0.000 0.284 204 I C 0.751 176.902 176.117 0.057 0.000 1.154 204 I CA 0.041 61.366 61.300 0.041 0.000 1.402 204 I CB 0.467 38.535 38.000 0.112 0.000 1.395 204 I HN -0.223 nan 8.210 nan 0.000 0.545 205 V N 8.092 128.063 119.914 0.096 0.000 3.212 205 V HA -0.172 3.948 4.120 0.000 0.000 0.280 205 V C 0.160 176.307 176.094 0.087 0.000 1.369 205 V CA 0.748 63.123 62.300 0.126 0.000 1.428 205 V CB 0.514 32.495 31.823 0.262 0.000 0.980 205 V HN 0.640 nan 8.190 nan 0.000 0.527 206 L N 4.277 125.512 121.223 0.020 0.000 2.286 206 L HA 0.704 5.044 4.340 0.000 0.000 0.265 206 L C 1.140 177.886 176.870 -0.207 0.000 1.012 206 L CA 0.802 55.611 54.840 -0.051 0.000 0.818 206 L CB 1.172 43.201 42.059 -0.050 0.000 1.337 206 L HN 0.678 nan 8.230 nan 0.000 0.438 207 G N 0.195 108.873 108.800 -0.203 0.000 2.813 207 G HA2 -0.028 3.932 3.960 0.000 0.000 0.208 207 G HA3 -0.028 3.932 3.960 0.000 0.000 0.208 207 G C 0.487 175.156 174.900 -0.384 0.000 1.395 207 G CA 0.892 45.798 45.100 -0.324 0.000 0.849 207 G HN 0.689 nan 8.290 nan 0.000 0.617 208 K N -1.142 119.122 120.400 -0.226 0.000 2.096 208 K HA 0.780 5.100 4.320 0.000 0.000 0.263 208 K C -0.787 175.739 176.600 -0.123 0.000 1.013 208 K CA -0.311 55.867 56.287 -0.182 0.000 1.218 208 K CB 1.100 33.519 32.500 -0.135 0.000 1.961 208 K HN 0.391 nan 8.250 nan 0.000 0.851 209 A N -0.504 122.260 122.820 -0.093 0.000 2.335 209 A HA 0.655 4.975 4.320 0.000 0.000 0.304 209 A C -0.069 177.476 177.584 -0.064 0.000 1.118 209 A CA -0.241 51.758 52.037 -0.064 0.000 0.757 209 A CB 0.872 19.840 19.000 -0.054 0.000 1.188 209 A HN 1.095 nan 8.150 nan 0.000 0.460 210 G N 0.919 109.689 108.800 -0.051 0.000 2.325 210 G HA2 0.213 4.173 3.960 0.000 0.000 0.214 210 G HA3 0.213 4.173 3.960 0.000 0.000 0.214 210 G C -0.270 174.584 174.900 -0.077 0.000 1.087 210 G CA 0.011 45.064 45.100 -0.078 0.000 0.811 210 G HN 1.289 nan 8.290 nan 0.000 0.486 211 R N -0.285 120.197 120.500 -0.030 0.000 2.485 211 R HA 0.462 4.802 4.340 0.000 0.000 0.250 211 R C 0.503 176.814 176.300 0.019 0.000 0.688 211 R CA 1.021 57.109 56.100 -0.019 0.000 0.904 211 R CB -0.453 29.826 30.300 -0.034 0.000 1.367 211 R HN 0.626 nan 8.270 nan 0.000 0.585 212 S N -1.048 114.684 115.700 0.054 0.000 4.199 212 S HA 0.044 4.514 4.470 0.000 0.000 0.180 212 S C -0.830 173.837 174.600 0.112 0.000 1.034 212 S CA 0.047 58.288 58.200 0.069 0.000 1.276 212 S CB -0.138 63.083 63.200 0.035 0.000 1.471 212 S HN 0.346 nan 8.310 nan 0.000 0.439 213 R N 1.652 122.221 120.500 0.114 0.000 3.688 213 R HA 0.385 4.725 4.340 0.000 0.000 0.194 213 R C 0.478 176.954 176.300 0.293 0.000 1.677 213 R CA 0.045 56.234 56.100 0.149 0.000 1.351 213 R CB -0.496 29.866 30.300 0.102 0.000 1.338 213 R HN 0.591 nan 8.270 nan 0.000 0.731 214 W N 1.268 122.583 121.300 0.026 0.000 1.218 214 W HA -0.113 4.547 4.660 0.000 0.000 0.138 214 W C -1.198 175.349 176.519 0.047 0.000 0.595 214 W CA -0.290 57.074 57.345 0.032 0.000 0.571 214 W CB -0.341 29.121 29.460 0.003 0.000 0.552 214 W HN 0.288 nan 8.180 nan 0.000 0.479 215 L N 3.125 124.557 121.223 0.350 0.000 2.803 215 L HA 0.483 4.823 4.340 0.000 0.000 0.241 215 L C 1.385 178.345 176.870 0.150 0.000 1.404 215 L CA 2.140 57.118 54.840 0.230 0.000 1.211 215 L CB -0.447 41.704 42.059 0.153 0.000 1.585 215 L HN 0.369 nan 8.230 nan 0.000 0.430 216 G N -1.591 107.292 108.800 0.139 0.000 3.330 216 G HA2 -0.152 3.808 3.960 0.000 0.000 0.197 216 G HA3 -0.152 3.808 3.960 0.000 0.000 0.197 216 G C 0.536 175.473 174.900 0.061 0.000 1.284 216 G CA -0.558 44.593 45.100 0.085 0.000 0.921 216 G HN 0.313 nan 8.290 nan 0.000 0.466 217 R N -0.357 120.185 120.500 0.071 0.000 3.228 217 R HA 0.898 5.238 4.340 0.000 0.000 0.229 217 R C -0.707 175.644 176.300 0.084 0.000 1.583 217 R CA -0.525 55.610 56.100 0.059 0.000 1.035 217 R CB 0.589 30.919 30.300 0.050 0.000 1.696 217 R HN 0.114 nan 8.270 nan 0.000 0.523 218 K N 0.480 120.951 120.400 0.119 0.000 2.498 218 K HA 0.358 4.678 4.320 0.000 0.000 0.254 218 K C -2.647 174.114 176.600 0.268 0.000 0.933 218 K CA -2.206 54.190 56.287 0.181 0.000 0.806 218 K CB 1.884 34.509 32.500 0.209 0.000 1.301 218 K HN 0.228 nan 8.250 nan 0.000 0.432 219 P HA -0.108 nan 4.420 nan 0.000 0.169 219 P C -1.214 175.761 177.300 -0.542 0.000 0.959 219 P CA 0.930 63.927 63.100 -0.172 0.000 1.293 219 P CB -0.446 31.170 31.700 -0.139 0.000 1.566 220 H N 1.083 120.102 119.070 -0.085 0.000 2.717 220 H HA 0.669 5.225 4.556 0.000 0.000 0.366 220 H C -0.047 175.221 175.328 -0.100 0.000 1.132 220 H CA -0.621 55.349 56.048 -0.129 0.000 1.180 220 H CB 1.839 31.495 29.762 -0.176 0.000 1.678 220 H HN -0.031 nan 8.280 nan 0.000 0.537 221 Q N 2.325 122.112 119.800 -0.021 0.000 4.018 221 Q HA 0.193 4.533 4.340 0.000 0.000 0.141 221 Q C -1.306 174.653 176.000 -0.068 0.000 0.839 221 Q CA -0.332 55.449 55.803 -0.037 0.000 0.928 221 Q CB 0.109 28.824 28.738 -0.038 0.000 1.522 221 Q HN 0.617 nan 8.270 nan 0.000 0.507 222 R N 0.058 120.513 120.500 -0.076 0.000 3.415 222 R HA 0.999 5.339 4.340 0.000 0.000 0.229 222 R C -0.107 176.121 176.300 -0.120 0.000 1.651 222 R CA -0.496 55.540 56.100 -0.105 0.000 0.998 222 R CB 0.288 30.512 30.300 -0.126 0.000 1.805 222 R HN 0.631 nan 8.270 nan 0.000 0.534 223 G N -0.522 108.179 108.800 -0.166 0.000 2.316 223 G HA2 0.189 4.149 3.960 0.000 0.000 0.468 223 G HA3 0.189 4.149 3.960 0.000 0.000 0.468 223 G C -0.803 173.887 174.900 -0.351 0.000 1.523 223 G CA -0.057 44.908 45.100 -0.224 0.000 0.972 223 G HN 0.860 nan 8.290 nan 0.000 0.667 224 S N -1.084 114.201 115.700 -0.692 0.000 3.432 224 S HA 0.165 4.635 4.470 0.000 0.000 0.521 224 S C 1.708 175.978 174.600 -0.551 0.000 0.696 224 S CA 1.177 58.729 58.200 -1.081 0.000 1.382 224 S CB -1.045 61.896 63.200 -0.431 0.000 0.981 224 S HN 2.525 nan 8.310 nan 0.000 0.813 225 A N 6.363 128.891 122.820 -0.487 0.000 2.067 225 A HA 0.148 4.468 4.320 0.000 0.000 0.219 225 A C 1.562 179.136 177.584 -0.017 0.000 1.158 225 A CA 1.532 53.434 52.037 -0.225 0.000 0.661 225 A CB -0.380 18.339 19.000 -0.467 0.000 0.801 225 A HN 2.103 nan 8.150 nan 0.000 0.452 226 M N -0.847 118.830 119.600 0.129 0.000 2.298 226 M HA -0.217 4.263 4.480 0.000 0.000 0.196 226 M C -0.761 175.607 176.300 0.113 0.000 0.531 226 M CA 1.216 56.587 55.300 0.118 0.000 0.459 226 M CB -1.883 30.742 32.600 0.042 0.000 1.279 226 M HN 0.629 nan 8.290 nan 0.000 0.915 227 N N 0.517 119.322 118.700 0.175 0.000 2.291 227 N HA 0.247 4.987 4.740 0.000 0.000 0.244 227 N C -2.391 173.198 175.510 0.132 0.000 1.216 227 N CA -1.131 52.011 53.050 0.154 0.000 0.879 227 N CB 0.449 39.057 38.487 0.202 0.000 1.167 227 N HN 0.306 nan 8.380 nan 0.000 0.515 228 P HA -0.213 nan 4.420 nan 0.000 0.169 228 P C -0.135 177.199 177.300 0.056 0.000 0.878 228 P CA 0.825 63.963 63.100 0.064 0.000 0.999 228 P CB 0.144 31.873 31.700 0.049 0.000 1.234 229 V N 0.784 120.725 119.914 0.043 0.000 4.573 229 V HA -0.045 4.075 4.120 0.000 0.000 0.157 229 V C 0.504 176.593 176.094 -0.008 0.000 1.413 229 V CA 1.113 63.429 62.300 0.027 0.000 0.833 229 V CB 0.087 31.939 31.823 0.048 0.000 0.926 229 V HN 0.543 nan 8.190 nan 0.000 0.613 230 D N -2.134 118.245 120.400 -0.036 0.000 2.475 230 D HA 0.144 4.784 4.640 0.000 0.000 0.306 230 D C 0.159 176.285 176.300 -0.291 0.000 1.304 230 D CA 0.067 53.979 54.000 -0.146 0.000 0.862 230 D CB -0.073 40.624 40.800 -0.172 0.000 1.306 230 D HN 0.503 nan 8.370 nan 0.000 0.494 231 H N 1.083 120.139 119.070 -0.024 0.000 2.736 231 H HA 0.324 4.880 4.556 0.000 0.000 0.271 231 H C -2.000 173.229 175.328 -0.165 0.000 1.184 231 H CA -1.224 54.759 56.048 -0.108 0.000 1.378 231 H CB 2.186 32.031 29.762 0.139 0.000 1.428 231 H HN -0.062 nan 8.280 nan 0.000 0.500 232 P HA -0.117 nan 4.420 nan 0.000 0.215 232 P C 0.045 177.335 177.300 -0.016 0.000 1.157 232 P CA 0.936 63.976 63.100 -0.100 0.000 0.859 232 P CB -0.061 31.572 31.700 -0.112 0.000 0.786 233 H N 0.286 119.406 119.070 0.084 0.000 3.426 233 H HA 0.394 4.950 4.556 0.000 0.000 0.218 233 H C 0.712 176.063 175.328 0.039 0.000 0.938 233 H CA -0.261 55.819 56.048 0.054 0.000 1.380 233 H CB -1.760 28.031 29.762 0.048 0.000 1.571 233 H HN 0.252 nan 8.280 nan 0.000 0.524 234 G N 0.878 109.779 108.800 0.169 0.000 2.486 234 G HA2 0.455 4.415 3.960 0.000 0.000 0.220 234 G HA3 0.455 4.415 3.960 0.000 0.000 0.220 234 G C -0.029 174.915 174.900 0.073 0.000 1.313 234 G CA -0.414 44.750 45.100 0.106 0.000 1.187 234 G HN 1.319 nan 8.290 nan 0.000 0.599 235 G N -0.312 108.520 108.800 0.053 0.000 3.937 235 G HA2 0.685 4.645 3.960 0.000 0.000 0.232 235 G HA3 0.685 4.645 3.960 0.000 0.000 0.232 235 G C 0.305 175.224 174.900 0.031 0.000 3.605 235 G CA 0.970 46.094 45.100 0.039 0.000 0.702 235 G HN 1.802 nan 8.290 nan 0.000 0.296 236 G N -0.727 108.089 108.800 0.028 0.000 2.766 236 G HA2 0.602 4.562 3.960 0.000 0.000 0.288 236 G HA3 0.602 4.562 3.960 0.000 0.000 0.288 236 G C 0.440 175.350 174.900 0.018 0.000 1.408 236 G CA -0.428 44.685 45.100 0.022 0.000 0.852 236 G HN -0.041 nan 8.290 nan 0.000 0.487 237 E N -0.415 119.794 120.200 0.014 0.000 2.265 237 E HA 0.040 4.390 4.350 0.000 0.000 0.196 237 E C 1.548 178.154 176.600 0.010 0.000 0.996 237 E CA 1.338 57.745 56.400 0.011 0.000 0.832 237 E CB 0.320 30.026 29.700 0.010 0.000 0.756 237 E HN 1.036 nan 8.360 nan 0.000 0.491 238 G N 0.629 109.436 108.800 0.012 0.000 4.251 238 G HA2 -0.068 3.892 3.960 0.000 0.000 0.221 238 G HA3 -0.068 3.892 3.960 0.000 0.000 0.221 238 G C 0.054 174.961 174.900 0.011 0.000 0.836 238 G CA -0.429 44.677 45.100 0.010 0.000 1.033 238 G HN 0.157 nan 8.290 nan 0.000 0.759 239 R N -0.730 119.779 120.500 0.014 0.000 3.055 239 R HA 0.918 5.258 4.340 0.000 0.000 0.231 239 R C 0.652 176.966 176.300 0.023 0.000 1.443 239 R CA -0.078 56.032 56.100 0.016 0.000 1.063 239 R CB 0.039 30.348 30.300 0.015 0.000 1.514 239 R HN -0.086 nan 8.270 nan 0.000 0.510 240 T N -1.504 113.065 114.554 0.025 0.000 2.980 240 T HA 0.312 4.662 4.350 0.000 0.000 0.252 240 T C 0.875 175.594 174.700 0.033 0.000 0.962 240 T CA 0.171 62.292 62.100 0.035 0.000 0.932 240 T CB 0.360 69.251 68.868 0.040 0.000 1.188 240 T HN 0.845 nan 8.240 nan 0.000 0.500 241 G N 2.322 111.137 108.800 0.025 0.000 2.611 241 G HA2 -0.073 3.887 3.960 0.000 0.000 0.301 241 G HA3 -0.073 3.887 3.960 0.000 0.000 0.301 241 G C 0.333 175.248 174.900 0.024 0.000 1.233 241 G CA -0.029 45.085 45.100 0.022 0.000 0.993 241 G HN 0.962 nan 8.290 nan 0.000 0.553 242 A N -0.665 122.168 122.820 0.023 0.000 2.246 242 A HA 0.883 5.203 4.320 0.000 0.000 0.291 242 A C 1.154 178.755 177.584 0.028 0.000 1.103 242 A CA 0.993 53.044 52.037 0.024 0.000 0.844 242 A CB 0.762 19.773 19.000 0.019 0.000 1.136 242 A HN 2.888 nan 8.150 nan 0.000 0.500 243 G N 0.334 109.151 108.800 0.029 0.000 2.491 243 G HA2 0.019 3.979 3.960 0.000 0.000 0.508 243 G HA3 0.019 3.979 3.960 0.000 0.000 0.508 243 G C -0.204 174.722 174.900 0.042 0.000 1.143 243 G CA -0.741 44.379 45.100 0.033 0.000 1.277 243 G HN 0.661 nan 8.290 nan 0.000 0.599 244 R N 0.555 121.078 120.500 0.039 0.000 3.385 244 R HA 0.197 4.537 4.340 0.000 0.000 0.236 244 R C 0.784 177.119 176.300 0.058 0.000 1.663 244 R CA -0.080 56.047 56.100 0.045 0.000 1.444 244 R CB -0.209 30.114 30.300 0.038 0.000 1.218 244 R HN 0.393 nan 8.270 nan 0.000 0.575 245 V N 2.944 122.895 119.914 0.062 0.000 2.539 245 V HA 0.172 4.292 4.120 0.000 0.000 0.292 245 V C -1.019 175.142 176.094 0.112 0.000 1.045 245 V CA -1.205 61.139 62.300 0.073 0.000 0.945 245 V CB 1.956 33.800 31.823 0.035 0.000 0.993 245 V HN 0.158 nan 8.190 nan 0.000 0.464 246 P HA 0.234 nan 4.420 nan 0.000 0.208 246 P C -0.300 177.138 177.300 0.230 0.000 1.131 246 P CA 0.402 63.598 63.100 0.160 0.000 0.906 246 P CB 1.375 33.144 31.700 0.115 0.000 0.764 247 V N -0.317 119.705 119.914 0.181 0.000 2.809 247 V HA 0.130 4.250 4.120 0.000 0.000 0.290 247 V C -0.661 175.536 176.094 0.171 0.000 1.305 247 V CA -0.323 62.093 62.300 0.194 0.000 0.939 247 V CB 1.129 33.094 31.823 0.236 0.000 1.081 247 V HN 0.220 nan 8.190 nan 0.000 0.439 248 T N 6.095 120.658 114.554 0.015 0.000 3.803 248 T HA -0.099 4.251 4.350 0.000 0.000 0.376 248 T C -1.985 172.797 174.700 0.136 0.000 0.761 248 T CA 0.542 62.667 62.100 0.041 0.000 1.962 248 T CB -1.310 67.633 68.868 0.125 0.000 1.780 248 T HN 0.714 nan 8.240 nan 0.000 0.771 249 P HA -0.169 nan 4.420 nan 0.000 0.015 249 P C 0.137 177.538 177.300 0.170 0.000 0.492 249 P CA 0.832 63.992 63.100 0.099 0.000 1.035 249 P CB -0.481 31.237 31.700 0.029 0.000 1.906 250 W N 1.767 123.067 121.300 -0.001 0.000 3.005 250 W HA 0.357 5.017 4.660 0.000 0.000 0.374 250 W C 0.714 177.241 176.519 0.014 0.000 1.076 250 W CA 0.997 58.347 57.345 0.008 0.000 1.794 250 W CB 0.464 29.937 29.460 0.022 0.000 1.113 250 W HN 0.462 nan 8.180 nan 0.000 0.584 251 G N 3.786 112.727 108.800 0.234 0.000 2.434 251 G HA2 -0.319 3.641 3.960 0.000 0.000 0.224 251 G HA3 -0.319 3.641 3.960 0.000 0.000 0.224 251 G C 0.930 175.926 174.900 0.160 0.000 0.807 251 G CA 0.242 45.435 45.100 0.155 0.000 1.113 251 G HN 0.086 nan 8.290 nan 0.000 0.327 252 K N 0.990 121.462 120.400 0.121 0.000 2.074 252 K HA -0.055 4.265 4.320 0.000 0.000 0.209 252 K C -0.289 176.355 176.600 0.073 0.000 1.048 252 K CA 1.817 58.157 56.287 0.088 0.000 0.926 252 K CB -1.044 31.498 32.500 0.070 0.000 0.713 252 K HN 0.577 nan 8.250 nan 0.000 0.444 253 P HA 0.060 nan 4.420 nan 0.000 0.275 253 P C 0.899 178.234 177.300 0.058 0.000 1.270 253 P CA 0.062 63.193 63.100 0.053 0.000 0.791 253 P CB 0.261 31.988 31.700 0.044 0.000 1.089 254 T N -0.206 114.375 114.554 0.046 0.000 2.469 254 T HA -0.262 4.088 4.350 0.000 0.000 0.254 254 T C 0.823 175.553 174.700 0.050 0.000 1.214 254 T CA 2.073 64.199 62.100 0.044 0.000 1.202 254 T CB -0.720 68.168 68.868 0.033 0.000 0.864 254 T HN 0.419 nan 8.240 nan 0.000 0.408 255 K N -0.087 120.337 120.400 0.040 0.000 3.495 255 K HA -0.141 4.179 4.320 0.000 0.000 0.315 255 K C 0.744 177.360 176.600 0.026 0.000 1.301 255 K CA 1.077 57.384 56.287 0.033 0.000 0.985 255 K CB -1.911 30.616 32.500 0.044 0.000 1.244 255 K HN 0.951 nan 8.250 nan 0.000 0.433 256 G N -1.227 107.590 108.800 0.028 0.000 2.633 256 G HA2 -0.168 3.792 3.960 0.000 0.000 0.263 256 G HA3 -0.168 3.792 3.960 0.000 0.000 0.263 256 G C 0.284 175.199 174.900 0.025 0.000 1.310 256 G CA 0.271 45.385 45.100 0.022 0.000 0.914 256 G HN 0.530 nan 8.290 nan 0.000 0.569 257 L N -2.615 118.617 121.223 0.016 0.000 2.225 257 L HA 0.324 4.664 4.340 0.000 0.000 0.274 257 L C -0.289 176.585 176.870 0.006 0.000 0.571 257 L CA -0.683 54.166 54.840 0.014 0.000 1.210 257 L CB -0.044 42.033 42.059 0.030 0.000 1.661 257 L HN 0.658 nan 8.230 nan 0.000 0.348 258 K N 1.539 121.945 120.400 0.009 0.000 2.524 258 K HA 0.326 4.646 4.320 0.000 0.000 0.279 258 K C -0.701 175.899 176.600 -0.000 0.000 0.993 258 K CA 0.737 57.026 56.287 0.004 0.000 1.030 258 K CB 0.372 32.877 32.500 0.009 0.000 0.891 258 K HN 0.620 nan 8.250 nan 0.000 0.488 259 T N 0.782 115.333 114.554 -0.005 0.000 2.646 259 T HA 0.301 4.651 4.350 0.000 0.000 0.297 259 T C 0.181 174.874 174.700 -0.012 0.000 1.363 259 T CA -0.991 61.103 62.100 -0.010 0.000 1.056 259 T CB 1.154 70.013 68.868 -0.014 0.000 1.779 259 T HN 0.601 nan 8.240 nan 0.000 0.459 260 R N 0.479 120.970 120.500 -0.016 0.000 3.950 260 R HA -0.194 4.146 4.340 0.000 0.000 0.351 260 R C 0.347 176.639 176.300 -0.013 0.000 0.245 260 R CA 2.065 58.155 56.100 -0.016 0.000 1.155 260 R CB -1.421 28.871 30.300 -0.014 0.000 0.980 260 R HN 1.012 nan 8.270 nan 0.000 0.569 261 R N 0.269 120.763 120.500 -0.009 0.000 3.683 261 R HA -0.146 4.194 4.340 0.000 0.000 0.557 261 R C -0.940 175.357 176.300 -0.004 0.000 0.304 261 R CA 1.973 58.070 56.100 -0.005 0.000 1.724 261 R CB -0.330 29.969 30.300 -0.002 0.000 1.069 261 R HN 0.528 nan 8.270 nan 0.000 0.564 262 K N 2.740 123.140 120.400 0.000 0.000 2.218 262 K HA 0.376 4.696 4.320 0.000 0.000 0.276 262 K C 0.334 176.938 176.600 0.007 0.000 1.022 262 K CA 0.054 56.343 56.287 0.002 0.000 0.946 262 K CB 0.948 33.453 32.500 0.008 0.000 1.000 262 K HN 0.667 nan 8.250 nan 0.000 0.468 263 R N 1.542 122.045 120.500 0.005 0.000 3.853 263 R HA -0.259 4.081 4.340 0.000 0.000 0.500 263 R C -1.136 175.166 176.300 0.003 0.000 0.241 263 R CA 1.061 57.169 56.100 0.013 0.000 1.562 263 R CB -0.258 30.060 30.300 0.030 0.000 1.072 263 R HN 0.907 nan 8.270 nan 0.000 0.532 264 K N -0.914 119.487 120.400 0.003 0.000 3.077 264 K HA -0.222 4.098 4.320 0.000 0.000 0.264 264 K C -0.048 176.539 176.600 -0.021 0.000 1.008 264 K CA 1.480 57.761 56.287 -0.009 0.000 0.740 264 K CB -1.527 30.969 32.500 -0.006 0.000 1.273 264 K HN 0.795 nan 8.250 nan 0.000 0.477 265 T N -5.051 109.490 114.554 -0.022 0.000 3.253 265 T HA 0.212 4.562 4.350 0.000 0.000 0.299 265 T C 0.396 175.078 174.700 -0.031 0.000 0.927 265 T CA 0.118 62.201 62.100 -0.028 0.000 0.926 265 T CB 1.042 69.897 68.868 -0.023 0.000 1.183 265 T HN 0.098 nan 8.240 nan 0.000 0.557 266 S N 0.793 116.477 115.700 -0.027 0.000 2.923 266 S HA 0.169 4.639 4.470 0.000 0.000 0.193 266 S C -1.356 173.241 174.600 -0.006 0.000 0.775 266 S CA -0.190 57.998 58.200 -0.022 0.000 1.205 266 S CB 0.065 63.255 63.200 -0.018 0.000 1.330 266 S HN 0.291 nan 8.310 nan 0.000 0.555 267 D N 1.526 121.919 120.400 -0.011 0.000 2.938 267 D HA 0.378 5.018 4.640 0.000 0.000 0.369 267 D C 0.534 176.830 176.300 -0.007 0.000 1.301 267 D CA -0.220 53.786 54.000 0.011 0.000 0.805 267 D CB 0.301 41.114 40.800 0.022 0.000 1.161 267 D HN 0.208 nan 8.370 nan 0.000 0.474 268 R N -0.369 120.094 120.500 -0.062 0.000 3.038 268 R HA 0.398 4.738 4.340 0.000 0.000 0.263 268 R C 0.094 176.371 176.300 -0.038 0.000 1.208 268 R CA -0.083 55.913 56.100 -0.172 0.000 1.116 268 R CB -0.074 29.955 30.300 -0.451 0.000 1.045 268 R HN 0.090 nan 8.270 nan 0.000 0.549 269 F N 0.265 120.215 119.950 0.000 0.000 2.259 269 F HA -0.134 4.393 4.527 0.000 0.000 0.309 269 F C 0.680 176.480 175.800 -0.000 0.000 1.079 269 F CA 0.320 58.320 58.000 -0.000 0.000 1.099 269 F CB -0.820 38.179 39.000 -0.001 0.000 1.521 269 F HN 0.470 nan 8.300 nan 0.000 0.783 270 I N -1.264 119.395 120.570 0.147 0.000 4.442 270 I HA 0.271 4.441 4.170 0.000 0.000 0.331 270 I C 0.273 176.433 176.117 0.072 0.000 1.364 270 I CA -0.047 61.306 61.300 0.089 0.000 1.207 270 I CB -0.720 37.309 38.000 0.049 0.000 1.298 270 I HN -0.039 nan 8.210 nan 0.000 0.463 271 V N 3.714 123.682 119.914 0.089 0.000 2.720 271 V HA 0.082 4.202 4.120 0.000 0.000 0.307 271 V C 1.078 177.202 176.094 0.050 0.000 1.071 271 V CA 1.047 63.387 62.300 0.067 0.000 1.199 271 V CB 0.210 32.081 31.823 0.081 0.000 0.900 271 V HN 0.674 nan 8.190 nan 0.000 0.494 272 T N 4.384 118.960 114.554 0.036 0.000 2.853 272 T HA 0.599 4.949 4.350 0.000 0.000 0.317 272 T C -0.069 174.645 174.700 0.022 0.000 1.059 272 T CA -0.575 61.540 62.100 0.026 0.000 0.954 272 T CB 0.665 69.546 68.868 0.021 0.000 0.994 272 T HN 0.917 nan 8.240 nan 0.000 0.479 273 R N 0.000 120.512 120.500 0.020 0.000 2.786 273 R HA 0.000 4.340 4.340 0.000 0.000 0.208 273 R CA 0.000 56.109 56.100 0.016 0.000 0.921 273 R CB 0.000 30.307 30.300 0.012 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535