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 3cip_1_A DATA FIRST_RESID 5 DATA SEQUENCE VQALVIDNGS GMCKAGFAGD DAPRAVFPSI VGRPRHTXXX XXXXXKDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEXG IVTNWDDMEK IWHHTFYNEL RVAPEEHPVL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNTPAMYV AIQAVLSLYA SGRTTGIVMD DATA SEQUENCE SGDGVSHTVP IYEGYALPHA ILRLDLAGRD LTDYMMKILT ERGYSFTTTA DATA SEQUENCE EREIVRDIKE KLAYVALDFE AEMQTAASSS ALEKSYELPD GQVITIGNER DATA SEQUENCE FRCPEALFQP SFLGMESAGI HETTYNSIMK CDVDIRKDLY GNVVLSGGTT DATA SEQUENCE MFPGIADRMN KELTALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWISKEEYDE SGPSIVHRKC F 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.129 176.094 0.059 0.000 1.182 5 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 5 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 6 Q N 3.153 123.021 119.800 0.113 0.000 2.340 6 Q HA 0.791 5.141 4.340 0.017 0.000 0.259 6 Q C -0.127 176.048 176.000 0.293 0.000 0.964 6 Q CA 0.320 56.262 55.803 0.231 0.000 0.900 6 Q CB 1.651 30.573 28.738 0.308 0.000 1.228 6 Q HN 1.232 nan 8.270 nan 0.000 0.449 7 A N 4.685 127.636 122.820 0.219 0.000 2.302 7 A HA 0.667 4.998 4.320 0.017 0.000 0.285 7 A C -0.817 176.852 177.584 0.143 0.000 1.105 7 A CA -0.546 51.599 52.037 0.180 0.000 0.816 7 A CB 0.475 19.674 19.000 0.333 0.000 1.067 7 A HN 0.813 nan 8.150 nan 0.000 0.489 8 L N 1.062 122.318 121.223 0.054 0.000 2.334 8 L HA 0.674 5.024 4.340 0.017 0.000 0.272 8 L C -0.834 176.044 176.870 0.014 0.000 1.020 8 L CA -0.962 53.844 54.840 -0.056 0.000 0.812 8 L CB 1.806 43.783 42.059 -0.137 0.000 1.264 8 L HN 0.385 nan 8.230 nan 0.000 0.439 9 V N 3.096 123.006 119.914 -0.006 0.000 2.577 9 V HA 0.491 4.622 4.120 0.017 0.000 0.303 9 V C -0.383 175.793 176.094 0.137 0.000 1.042 9 V CA -0.279 61.989 62.300 -0.054 0.000 0.872 9 V CB 2.100 33.637 31.823 -0.477 0.000 0.998 9 V HN 0.499 nan 8.190 nan 0.000 0.423 10 I N 3.521 124.147 120.570 0.093 0.000 2.439 10 I HA 0.410 4.591 4.170 0.017 0.000 0.285 10 I C -1.114 175.106 176.117 0.172 0.000 1.021 10 I CA -0.367 61.028 61.300 0.159 0.000 1.091 10 I CB 2.098 40.141 38.000 0.071 0.000 1.242 10 I HN 0.543 nan 8.210 nan 0.000 0.439 11 D N 5.751 126.296 120.400 0.242 0.000 2.412 11 D HA 0.215 4.865 4.640 0.017 0.000 0.224 11 D C -0.475 175.892 176.300 0.111 0.000 1.093 11 D CA -0.327 53.783 54.000 0.183 0.000 0.850 11 D CB 0.557 41.510 40.800 0.255 0.000 1.046 11 D HN 0.363 nan 8.370 nan 0.000 0.507 12 N N 2.549 121.316 118.700 0.110 0.000 2.663 12 N HA 0.391 5.141 4.740 0.017 0.000 0.250 12 N C 0.294 175.805 175.510 0.002 0.000 1.129 12 N CA -0.451 52.633 53.050 0.055 0.000 0.995 12 N CB 1.222 39.782 38.487 0.122 0.000 1.324 12 N HN 0.407 nan 8.380 nan 0.000 0.512 13 G N -0.139 108.640 108.800 -0.035 0.000 2.539 13 G HA2 0.044 4.014 3.960 0.017 0.000 0.258 13 G HA3 0.044 4.014 3.960 0.017 0.000 0.258 13 G C 0.758 175.628 174.900 -0.050 0.000 1.202 13 G CA -0.601 44.477 45.100 -0.036 0.000 0.851 13 G HN 0.416 nan 8.290 nan 0.000 0.556 14 S N 0.740 116.420 115.700 -0.033 0.000 2.382 14 S HA -0.087 4.393 4.470 0.017 0.000 0.228 14 S C 2.266 176.867 174.600 0.001 0.000 1.027 14 S CA 1.397 59.581 58.200 -0.026 0.000 0.991 14 S CB -0.029 63.155 63.200 -0.027 0.000 0.823 14 S HN 0.811 nan 8.310 nan 0.000 0.469 15 G N -0.531 108.263 108.800 -0.009 0.000 2.641 15 G HA2 0.401 4.371 3.960 0.017 0.000 0.207 15 G HA3 0.401 4.371 3.960 0.017 0.000 0.207 15 G C 0.204 175.094 174.900 -0.016 0.000 1.137 15 G CA -0.064 45.048 45.100 0.020 0.000 0.824 15 G HN 0.379 nan 8.290 nan 0.000 0.547 16 M N 0.902 120.460 119.600 -0.070 0.000 2.327 16 M HA 0.584 5.074 4.480 0.017 0.000 0.298 16 M C -1.388 174.779 176.300 -0.222 0.000 1.065 16 M CA -0.543 54.672 55.300 -0.141 0.000 0.916 16 M CB 1.927 34.477 32.600 -0.084 0.000 1.630 16 M HN -0.031 nan 8.290 nan 0.000 0.442 17 C N 3.813 122.829 119.300 -0.473 0.000 2.463 17 C HA 0.672 5.142 4.460 0.017 0.000 0.380 17 C C -0.338 174.376 174.990 -0.460 0.000 1.264 17 C CA -0.574 58.130 59.018 -0.524 0.000 2.161 17 C CB 0.375 27.621 27.740 -0.823 0.000 2.515 17 C HN 0.762 nan 8.230 nan 0.000 0.565 18 K N 2.131 122.427 120.400 -0.174 0.000 2.413 18 K HA 0.726 5.056 4.320 0.017 0.000 0.257 18 K C -0.623 175.964 176.600 -0.022 0.000 0.946 18 K CA 0.209 56.421 56.287 -0.125 0.000 0.823 18 K CB 1.576 34.066 32.500 -0.015 0.000 1.109 18 K HN 0.802 nan 8.250 nan 0.000 0.427 19 A N 1.688 124.448 122.820 -0.099 0.000 2.475 19 A HA 0.951 5.281 4.320 0.017 0.000 0.301 19 A C -0.371 177.180 177.584 -0.056 0.000 1.059 19 A CA -0.199 51.875 52.037 0.062 0.000 0.710 19 A CB 1.715 20.761 19.000 0.078 0.000 1.288 19 A HN 0.729 nan 8.150 nan 0.000 0.408 20 G N -0.434 108.436 108.800 0.117 0.000 2.364 20 G HA2 0.522 4.493 3.960 0.017 0.000 0.286 20 G HA3 0.522 4.493 3.960 0.017 0.000 0.286 20 G C -1.813 173.037 174.900 -0.084 0.000 1.241 20 G CA -0.588 44.505 45.100 -0.012 0.000 0.887 20 G HN 0.618 nan 8.290 nan 0.000 0.484 21 F N 1.618 121.795 119.950 0.379 0.000 2.444 21 F HA 0.686 5.223 4.527 0.018 0.000 0.342 21 F C 0.952 176.879 175.800 0.210 0.000 1.121 21 F CA -0.244 57.883 58.000 0.211 0.000 0.997 21 F CB 2.049 41.117 39.000 0.113 0.000 1.130 21 F HN 0.670 nan 8.300 nan 0.000 0.454 22 A N 2.183 125.127 122.820 0.206 0.000 2.565 22 A HA 0.399 4.729 4.320 0.017 0.000 0.237 22 A C 1.301 178.959 177.584 0.124 0.000 1.053 22 A CA 0.946 53.019 52.037 0.060 0.000 0.755 22 A CB -0.720 18.310 19.000 0.049 0.000 0.980 22 A HN 1.637 nan 8.150 nan 0.000 0.506 23 G N 1.970 110.808 108.800 0.064 0.000 2.213 23 G HA2 -0.179 3.791 3.960 0.017 0.000 0.236 23 G HA3 -0.179 3.791 3.960 0.017 0.000 0.236 23 G C -0.070 174.908 174.900 0.130 0.000 0.991 23 G CA 0.315 45.462 45.100 0.079 0.000 0.629 23 G HN 0.824 nan 8.290 nan 0.000 0.517 24 D N 0.970 121.514 120.400 0.240 0.000 2.313 24 D HA 0.445 5.096 4.640 0.017 0.000 0.247 24 D C 1.201 177.698 176.300 0.328 0.000 1.094 24 D CA 0.170 54.333 54.000 0.271 0.000 0.925 24 D CB 1.044 42.048 40.800 0.339 0.000 1.188 24 D HN 0.299 nan 8.370 nan 0.000 0.430 25 D N -0.423 120.103 120.400 0.210 0.000 2.349 25 D HA 0.153 4.803 4.640 0.017 0.000 0.224 25 D C -0.151 176.278 176.300 0.215 0.000 1.029 25 D CA -0.183 53.941 54.000 0.207 0.000 0.879 25 D CB 0.156 41.020 40.800 0.106 0.000 0.906 25 D HN 0.276 nan 8.370 nan 0.000 0.528 26 A N 0.306 123.171 122.820 0.075 0.000 2.594 26 A HA 0.592 4.922 4.320 0.017 0.000 0.295 26 A C -2.952 174.043 177.584 -0.983 0.000 1.071 26 A CA -1.467 50.350 52.037 -0.367 0.000 0.685 26 A CB 1.431 20.243 19.000 -0.314 0.000 1.285 26 A HN -0.069 nan 8.150 nan 0.000 0.405 27 P HA 0.167 nan 4.420 nan 0.000 0.271 27 P C 0.246 177.142 177.300 -0.674 0.000 1.216 27 P CA -0.151 62.008 63.100 -1.568 0.000 0.771 27 P CB 0.783 31.570 31.700 -1.521 0.000 0.864 28 R N 1.823 122.107 120.500 -0.360 0.000 2.115 28 R HA 0.088 4.438 4.340 0.017 0.000 0.226 28 R C 0.763 176.995 176.300 -0.112 0.000 1.100 28 R CA 0.864 56.886 56.100 -0.130 0.000 0.980 28 R CB -0.312 30.034 30.300 0.077 0.000 0.875 28 R HN 0.569 nan 8.270 nan 0.000 0.445 29 A N 0.809 123.560 122.820 -0.116 0.000 2.359 29 A HA 0.566 4.896 4.320 0.017 0.000 0.303 29 A C -0.957 176.660 177.584 0.054 0.000 1.066 29 A CA -0.511 51.550 52.037 0.040 0.000 0.730 29 A CB 1.978 21.061 19.000 0.137 0.000 1.211 29 A HN -0.053 nan 8.150 nan 0.000 0.439 30 V N 3.539 123.515 119.914 0.103 0.000 2.482 30 V HA 0.729 4.859 4.120 0.017 0.000 0.295 30 V C -0.990 175.201 176.094 0.160 0.000 1.026 30 V CA -0.340 61.972 62.300 0.020 0.000 0.856 30 V CB 0.627 32.436 31.823 -0.022 0.000 1.001 30 V HN 0.971 nan 8.190 nan 0.000 0.424 31 F N 3.760 123.713 119.950 0.005 0.000 2.654 31 F HA 0.862 5.396 4.527 0.011 0.000 0.308 31 F C -3.225 172.577 175.800 0.004 0.000 1.108 31 F CA -3.082 54.925 58.000 0.012 0.000 0.957 31 F CB 1.497 40.515 39.000 0.031 0.000 1.309 31 F HN 0.221 nan 8.300 nan 0.000 0.446 32 P HA 0.106 nan 4.420 nan 0.000 0.265 32 P C -0.453 176.855 177.300 0.013 0.000 1.193 32 P CA 0.010 63.132 63.100 0.035 0.000 0.765 32 P CB 0.855 32.589 31.700 0.057 0.000 0.823 33 S N 3.495 119.153 115.700 -0.071 0.000 4.183 33 S HA 0.256 4.736 4.470 0.017 0.000 0.195 33 S C 0.408 174.939 174.600 -0.116 0.000 1.421 33 S CA -0.006 58.142 58.200 -0.088 0.000 0.920 33 S CB -1.190 61.950 63.200 -0.100 0.000 1.525 33 S HN 0.315 nan 8.310 nan 0.000 0.447 34 I N 1.244 121.727 120.570 -0.144 0.000 2.619 34 I HA 0.423 4.603 4.170 0.017 0.000 0.292 34 I C -0.770 175.223 176.117 -0.207 0.000 1.100 34 I CA -0.930 60.175 61.300 -0.325 0.000 1.043 34 I CB 2.286 40.041 38.000 -0.408 0.000 1.239 34 I HN 0.011 nan 8.210 nan 0.000 0.420 35 V N 3.968 123.753 119.914 -0.215 0.000 2.448 35 V HA 0.699 4.829 4.120 0.017 0.000 0.295 35 V C 0.314 176.341 176.094 -0.112 0.000 1.025 35 V CA -0.476 61.747 62.300 -0.128 0.000 0.859 35 V CB 1.658 33.424 31.823 -0.094 0.000 0.988 35 V HN 0.894 nan 8.190 nan 0.000 0.431 36 G N 4.213 112.987 108.800 -0.044 0.000 2.416 36 G HA2 0.759 4.729 3.960 0.017 0.000 0.329 36 G HA3 0.759 4.729 3.960 0.017 0.000 0.329 36 G C -0.794 174.142 174.900 0.061 0.000 1.173 36 G CA -0.702 44.391 45.100 -0.013 0.000 0.929 36 G HN 0.594 nan 8.290 nan 0.000 0.475 37 R N 1.599 122.116 120.500 0.029 0.000 2.795 37 R HA 0.386 4.737 4.340 0.017 0.000 0.275 37 R C -2.749 173.568 176.300 0.028 0.000 0.981 37 R CA -1.877 54.251 56.100 0.047 0.000 0.917 37 R CB 2.463 32.771 30.300 0.013 0.000 1.202 37 R HN 0.287 nan 8.270 nan 0.000 0.469 38 P HA -0.113 nan 4.420 nan 0.000 0.259 38 P C 0.066 177.342 177.300 -0.040 0.000 1.163 38 P CA 0.577 63.688 63.100 0.018 0.000 0.760 38 P CB 0.492 32.218 31.700 0.044 0.000 0.762 39 R N 3.658 124.089 120.500 -0.116 0.000 2.075 39 R HA -0.091 4.260 4.340 0.017 0.000 0.232 39 R C 0.555 176.648 176.300 -0.345 0.000 1.126 39 R CA 1.254 57.185 56.100 -0.280 0.000 0.963 39 R CB 0.073 30.108 30.300 -0.442 0.000 0.858 39 R HN 0.605 nan 8.270 nan 0.000 0.435 40 H N -0.609 118.468 119.070 0.011 0.000 2.573 40 H HA 0.157 4.742 4.556 0.049 0.000 0.351 40 H C -0.008 175.328 175.328 0.013 0.000 1.163 40 H CA 0.267 56.322 56.048 0.011 0.000 1.205 40 H CB 1.620 31.387 29.762 0.009 0.000 1.605 40 H HN 0.228 nan 8.280 nan 0.000 0.525 51 D N 0.609 120.929 120.400 -0.133 0.000 2.234 51 D HA -0.072 4.578 4.640 0.017 0.000 0.205 51 D C 0.392 176.647 176.300 -0.075 0.000 0.962 51 D CA 1.189 55.145 54.000 -0.073 0.000 0.855 51 D CB 0.397 41.160 40.800 -0.061 0.000 0.951 51 D HN 0.479 nan 8.370 nan 0.000 0.500 52 S N -1.555 114.031 115.700 -0.189 0.000 2.570 52 S HA 0.614 5.094 4.470 0.017 0.000 0.270 52 S C -1.393 172.992 174.600 -0.359 0.000 1.149 52 S CA -1.040 57.081 58.200 -0.131 0.000 0.837 52 S CB 1.265 64.421 63.200 -0.073 0.000 1.124 52 S HN 0.023 nan 8.310 nan 0.000 0.465 53 Y N -0.444 119.817 120.300 -0.066 0.000 2.536 53 Y HA 0.769 5.327 4.550 0.015 0.000 0.347 53 Y C -0.370 175.426 175.900 -0.173 0.000 1.000 53 Y CA -1.037 57.005 58.100 -0.097 0.000 1.051 53 Y CB 2.265 40.675 38.460 -0.084 0.000 1.259 53 Y HN 0.660 nan 8.280 nan 0.000 0.468 54 V N 1.198 121.005 119.914 -0.178 0.000 2.876 54 V HA 0.831 4.961 4.120 0.017 0.000 0.312 54 V C 0.350 176.210 176.094 -0.390 0.000 1.085 54 V CA -0.156 61.926 62.300 -0.364 0.000 0.945 54 V CB 1.216 32.682 31.823 -0.595 0.000 1.017 54 V HN 1.111 nan 8.190 nan 0.000 0.428 55 G N 3.244 111.955 108.800 -0.148 0.000 2.512 55 G HA2 -0.224 3.747 3.960 0.017 0.000 0.254 55 G HA3 -0.224 3.747 3.960 0.017 0.000 0.254 55 G C 0.441 175.354 174.900 0.021 0.000 1.199 55 G CA 0.465 45.592 45.100 0.044 0.000 0.941 55 G HN 0.628 nan 8.290 nan 0.000 0.569 56 D N 0.408 120.843 120.400 0.059 0.000 2.133 56 D HA -0.099 4.551 4.640 0.017 0.000 0.195 56 D C 2.057 178.358 176.300 0.003 0.000 0.997 56 D CA 1.691 55.716 54.000 0.042 0.000 0.840 56 D CB -0.192 40.643 40.800 0.058 0.000 0.947 56 D HN 0.639 nan 8.370 nan 0.000 0.452 57 E N 0.539 120.738 120.200 -0.001 0.000 2.106 57 E HA -0.127 4.233 4.350 0.017 0.000 0.192 57 E C 2.034 178.592 176.600 -0.070 0.000 0.984 57 E CA 0.883 57.280 56.400 -0.006 0.000 0.806 57 E CB 0.066 29.818 29.700 0.085 0.000 0.750 57 E HN 0.173 nan 8.360 nan 0.000 0.458 58 A N 0.757 123.550 122.820 -0.046 0.000 1.877 58 A HA -0.252 4.079 4.320 0.017 0.000 0.216 58 A C 2.128 179.652 177.584 -0.100 0.000 1.186 58 A CA 1.744 53.735 52.037 -0.076 0.000 0.620 58 A CB -0.644 18.321 19.000 -0.058 0.000 0.822 58 A HN 0.302 nan 8.150 nan 0.000 0.443 59 Q N 0.300 120.059 119.800 -0.069 0.000 2.084 59 Q HA -0.112 4.239 4.340 0.017 0.000 0.202 59 Q C 2.132 178.104 176.000 -0.047 0.000 0.978 59 Q CA 2.359 58.133 55.803 -0.048 0.000 0.844 59 Q CB -0.489 28.240 28.738 -0.015 0.000 0.898 59 Q HN 0.529 nan 8.270 nan 0.000 0.426 60 S N 0.088 115.756 115.700 -0.052 0.000 2.383 60 S HA -0.043 4.437 4.470 0.017 0.000 0.227 60 S C 1.122 175.672 174.600 -0.084 0.000 1.026 60 S CA 1.204 59.372 58.200 -0.052 0.000 0.981 60 S CB -0.073 63.100 63.200 -0.044 0.000 0.818 60 S HN 0.359 nan 8.310 nan 0.000 0.472 61 K N 1.406 121.721 120.400 -0.141 0.000 2.520 61 K HA 0.120 4.451 4.320 0.017 0.000 0.205 61 K C 1.662 178.172 176.600 -0.150 0.000 1.035 61 K CA -0.210 55.963 56.287 -0.189 0.000 1.188 61 K CB 0.156 32.435 32.500 -0.368 0.000 0.894 61 K HN 0.368 nan 8.250 nan 0.000 0.497 62 R N -0.229 120.212 120.500 -0.099 0.000 2.200 62 R HA -0.096 4.255 4.340 0.017 0.000 0.234 62 R C 1.790 178.054 176.300 -0.060 0.000 1.127 62 R CA 1.551 57.608 56.100 -0.072 0.000 0.989 62 R CB -0.679 29.597 30.300 -0.039 0.000 0.869 62 R HN 0.121 nan 8.270 nan 0.000 0.459 63 G N 2.263 111.030 108.800 -0.054 0.000 2.448 63 G HA2 -0.174 3.796 3.960 0.017 0.000 0.219 63 G HA3 -0.174 3.796 3.960 0.017 0.000 0.219 63 G C 1.490 176.367 174.900 -0.039 0.000 1.127 63 G CA 0.984 46.063 45.100 -0.035 0.000 0.766 63 G HN 0.601 nan 8.290 nan 0.000 0.552 64 I N -2.991 117.540 120.570 -0.066 0.000 4.154 64 I HA 0.504 4.685 4.170 0.017 0.000 0.334 64 I C -0.174 175.891 176.117 -0.087 0.000 1.371 64 I CA -0.375 60.889 61.300 -0.061 0.000 1.110 64 I CB 0.356 38.327 38.000 -0.049 0.000 1.085 64 I HN -0.171 nan 8.210 nan 0.000 0.398 65 L N 0.737 121.901 121.223 -0.099 0.000 2.341 65 L HA 0.543 4.893 4.340 0.017 0.000 0.267 65 L C -0.008 176.810 176.870 -0.086 0.000 1.009 65 L CA -0.733 54.055 54.840 -0.087 0.000 0.819 65 L CB 2.108 44.112 42.059 -0.092 0.000 1.323 65 L HN -0.033 nan 8.230 nan 0.000 0.425 66 T N 2.900 117.410 114.554 -0.075 0.000 2.799 66 T HA 0.592 4.952 4.350 0.017 0.000 0.286 66 T C -0.506 174.163 174.700 -0.051 0.000 0.973 66 T CA -0.396 61.668 62.100 -0.060 0.000 1.035 66 T CB 0.174 69.008 68.868 -0.058 0.000 0.932 66 T HN 0.318 nan 8.240 nan 0.000 0.469 67 L N 5.143 126.339 121.223 -0.046 0.000 2.322 67 L HA 0.651 5.001 4.340 0.017 0.000 0.279 67 L C 0.383 177.202 176.870 -0.085 0.000 1.036 67 L CA -1.009 53.766 54.840 -0.109 0.000 0.807 67 L CB 1.388 43.355 42.059 -0.153 0.000 1.226 67 L HN 0.443 nan 8.230 nan 0.000 0.433 68 K N 2.806 123.095 120.400 -0.186 0.000 2.371 68 K HA 0.473 4.803 4.320 0.017 0.000 0.251 68 K C -1.594 174.868 176.600 -0.229 0.000 0.934 68 K CA -0.653 55.590 56.287 -0.074 0.000 0.798 68 K CB 2.590 35.061 32.500 -0.048 0.000 1.204 68 K HN 0.389 nan 8.250 nan 0.000 0.427 69 Y N 2.100 122.362 120.300 -0.064 0.000 2.464 69 Y HA 0.205 4.734 4.550 -0.035 0.000 0.326 69 Y C -1.387 174.446 175.900 -0.111 0.000 0.969 69 Y CA -1.838 56.213 58.100 -0.081 0.000 1.270 69 Y CB 1.314 39.732 38.460 -0.070 0.000 1.103 69 Y HN 0.428 nan 8.280 nan 0.000 0.491 70 P HA 0.026 nan 4.420 nan 0.000 0.241 70 P C -0.084 177.104 177.300 -0.187 0.000 1.191 70 P CA 0.974 63.990 63.100 -0.140 0.000 0.771 70 P CB 0.812 32.380 31.700 -0.221 0.000 0.929 71 I N -0.062 120.435 120.570 -0.121 0.000 2.406 71 I HA 0.378 4.558 4.170 0.017 0.000 0.290 71 I C 0.303 176.379 176.117 -0.068 0.000 0.999 71 I CA -0.809 60.415 61.300 -0.127 0.000 1.124 71 I CB 1.997 39.923 38.000 -0.124 0.000 1.289 71 I HN -0.185 nan 8.210 nan 0.000 0.441 75 I N 2.345 122.906 120.570 -0.015 0.000 2.377 75 I HA 0.423 4.604 4.170 0.017 0.000 0.293 75 I C 0.471 176.516 176.117 -0.119 0.000 0.987 75 I CA -1.197 60.089 61.300 -0.024 0.000 1.185 75 I CB 1.507 39.514 38.000 0.011 0.000 1.341 75 I HN -0.246 nan 8.210 nan 0.000 0.455 76 V N 6.037 125.818 119.914 -0.220 0.000 2.521 76 V HA 0.090 4.220 4.120 0.017 0.000 0.286 76 V C 1.406 177.208 176.094 -0.486 0.000 1.034 76 V CA 0.371 62.357 62.300 -0.524 0.000 1.045 76 V CB 0.840 31.967 31.823 -1.159 0.000 0.974 76 V HN 0.997 nan 8.190 nan 0.000 0.480 77 T N -0.031 114.283 114.554 -0.400 0.000 2.985 77 T HA 0.164 4.524 4.350 0.017 0.000 0.254 77 T C 0.549 175.090 174.700 -0.264 0.000 1.021 77 T CA -0.134 61.814 62.100 -0.253 0.000 0.957 77 T CB 0.094 68.886 68.868 -0.127 0.000 1.047 77 T HN 0.501 nan 8.240 nan 0.000 0.511 78 N N -0.435 118.034 118.700 -0.385 0.000 2.558 78 N HA 0.213 4.964 4.740 0.017 0.000 0.285 78 N C -0.792 174.539 175.510 -0.299 0.000 1.112 78 N CA -0.537 52.371 53.050 -0.237 0.000 0.857 78 N CB 1.131 39.547 38.487 -0.118 0.000 1.376 78 N HN 0.245 nan 8.380 nan 0.000 0.526 79 W N 1.770 123.072 121.300 0.005 0.000 2.436 79 W HA 0.022 4.697 4.660 0.025 0.000 0.284 79 W C 1.550 178.081 176.519 0.021 0.000 1.225 79 W CA 0.161 57.517 57.345 0.018 0.000 1.271 79 W CB 0.332 29.834 29.460 0.069 0.000 1.114 79 W HN 0.487 nan 8.180 nan 0.000 0.559 80 D N 0.346 120.869 120.400 0.206 0.000 2.097 80 D HA -0.180 4.471 4.640 0.017 0.000 0.195 80 D C 1.531 177.873 176.300 0.069 0.000 0.989 80 D CA 1.612 55.690 54.000 0.131 0.000 0.827 80 D CB -0.567 40.285 40.800 0.087 0.000 0.966 80 D HN 0.083 nan 8.370 nan 0.000 0.456 81 D N -0.218 120.183 120.400 0.002 0.000 2.144 81 D HA -0.114 4.537 4.640 0.017 0.000 0.200 81 D C 1.979 178.214 176.300 -0.109 0.000 0.978 81 D CA 0.507 54.475 54.000 -0.053 0.000 0.833 81 D CB -0.236 40.512 40.800 -0.086 0.000 0.961 81 D HN 0.108 nan 8.370 nan 0.000 0.470 82 M N 0.921 120.404 119.600 -0.195 0.000 2.117 82 M HA -0.128 4.362 4.480 0.017 0.000 0.262 82 M C 1.847 177.964 176.300 -0.305 0.000 1.065 82 M CA 1.495 56.533 55.300 -0.438 0.000 1.114 82 M CB -0.188 32.026 32.600 -0.642 0.000 1.361 82 M HN -0.068 nan 8.290 nan 0.000 0.408 83 E N -0.399 119.863 120.200 0.104 0.000 2.110 83 E HA -0.234 4.126 4.350 0.017 0.000 0.193 83 E C 1.835 178.694 176.600 0.432 0.000 0.988 83 E CA 1.351 58.024 56.400 0.454 0.000 0.804 83 E CB 0.020 29.953 29.700 0.388 0.000 0.745 83 E HN 0.535 nan 8.360 nan 0.000 0.458 84 K N 0.150 120.677 120.400 0.211 0.000 2.057 84 K HA -0.133 4.198 4.320 0.017 0.000 0.207 84 K C 2.193 178.921 176.600 0.214 0.000 1.049 84 K CA 1.280 57.682 56.287 0.192 0.000 0.931 84 K CB -0.122 32.418 32.500 0.066 0.000 0.714 84 K HN 0.243 nan 8.250 nan 0.000 0.440 85 I N -0.232 120.384 120.570 0.077 0.000 2.179 85 I HA -0.275 3.905 4.170 0.017 0.000 0.242 85 I C 2.167 178.386 176.117 0.170 0.000 1.088 85 I CA 1.099 62.438 61.300 0.066 0.000 1.357 85 I CB -0.301 37.634 38.000 -0.110 0.000 1.051 85 I HN 0.310 nan 8.210 nan 0.000 0.409 86 W N 0.601 121.958 121.300 0.096 0.000 2.381 86 W HA -0.182 4.494 4.660 0.028 0.000 0.301 86 W C 2.703 179.065 176.519 -0.262 0.000 1.205 86 W CA 1.245 58.455 57.345 -0.225 0.000 1.285 86 W CB -1.353 28.004 29.460 -0.171 0.000 1.133 86 W HN 0.330 nan 8.180 nan 0.000 0.521 87 H N -0.741 118.581 119.070 0.419 0.000 2.321 87 H HA -0.219 4.347 4.556 0.017 0.000 0.300 87 H C 2.136 177.706 175.328 0.403 0.000 1.087 87 H CA 2.418 58.813 56.048 0.579 0.000 1.319 87 H CB -0.460 29.686 29.762 0.642 0.000 1.379 87 H HN 0.199 nan 8.280 nan 0.000 0.501 88 H N 0.014 119.265 119.070 0.302 0.000 2.352 88 H HA -0.092 4.478 4.556 0.024 0.000 0.299 88 H C 2.078 177.372 175.328 -0.058 0.000 1.097 88 H CA 2.479 58.595 56.048 0.113 0.000 1.311 88 H CB -0.094 29.684 29.762 0.026 0.000 1.377 88 H HN 0.241 nan 8.280 nan 0.000 0.504 89 T N 0.019 114.534 114.554 -0.064 0.000 2.708 89 T HA -0.155 4.205 4.350 0.017 0.000 0.266 89 T C 1.756 176.273 174.700 -0.305 0.000 1.037 89 T CA 1.703 63.688 62.100 -0.193 0.000 1.146 89 T CB -0.508 68.286 68.868 -0.123 0.000 0.865 89 T HN 0.288 nan 8.240 nan 0.000 0.435 90 F N -0.383 119.412 119.950 -0.258 0.000 2.084 90 F HA -0.036 4.503 4.527 0.020 0.000 0.296 90 F C 2.238 177.749 175.800 -0.482 0.000 1.111 90 F CA 1.008 58.730 58.000 -0.463 0.000 1.224 90 F CB -0.387 38.189 39.000 -0.706 0.000 0.991 90 F HN 0.150 nan 8.300 nan 0.000 0.471 91 Y N -0.410 119.841 120.300 -0.083 0.000 2.365 91 Y HA -0.061 4.499 4.550 0.016 0.000 0.293 91 Y C 1.948 177.758 175.900 -0.150 0.000 1.119 91 Y CA 0.664 58.689 58.100 -0.124 0.000 1.203 91 Y CB -0.185 38.154 38.460 -0.203 0.000 1.026 91 Y HN 0.025 nan 8.280 nan 0.000 0.549 92 N N -1.097 117.505 118.700 -0.164 0.000 2.510 92 N HA -0.040 4.711 4.740 0.017 0.000 0.186 92 N C 1.449 176.759 175.510 -0.333 0.000 1.051 92 N CA 0.636 53.512 53.050 -0.290 0.000 0.877 92 N CB 0.056 38.234 38.487 -0.515 0.000 1.183 92 N HN 0.263 nan 8.380 nan 0.000 0.443 93 E N 1.102 121.038 120.200 -0.440 0.000 2.042 93 E HA 0.123 4.484 4.350 0.017 0.000 0.189 93 E C 1.980 178.503 176.600 -0.130 0.000 0.974 93 E CA 0.518 56.735 56.400 -0.304 0.000 0.806 93 E CB -0.002 29.478 29.700 -0.367 0.000 0.769 93 E HN 0.263 nan 8.360 nan 0.000 0.451 94 L N 0.144 121.294 121.223 -0.122 0.000 2.375 94 L HA 0.154 4.504 4.340 0.017 0.000 0.215 94 L C 0.292 177.199 176.870 0.062 0.000 1.108 94 L CA 0.041 54.858 54.840 -0.039 0.000 0.830 94 L CB -0.061 41.873 42.059 -0.208 0.000 0.959 94 L HN 0.020 nan 8.230 nan 0.000 0.457 95 R N 0.468 120.960 120.500 -0.014 0.000 3.267 95 R HA -0.124 4.226 4.340 0.017 0.000 0.254 95 R C -0.534 175.784 176.300 0.030 0.000 0.993 95 R CA 0.597 56.707 56.100 0.016 0.000 0.670 95 R CB -2.405 27.918 30.300 0.037 0.000 1.125 95 R HN 0.347 nan 8.270 nan 0.000 0.434 96 V N -3.601 116.279 119.914 -0.056 0.000 3.113 96 V HA 0.950 5.080 4.120 0.017 0.000 0.316 96 V C 0.199 176.163 176.094 -0.217 0.000 1.125 96 V CA -0.630 61.634 62.300 -0.061 0.000 1.026 96 V CB 2.375 34.092 31.823 -0.177 0.000 1.080 96 V HN 0.274 nan 8.190 nan 0.000 0.444 97 A N 2.533 125.298 122.820 -0.092 0.000 2.253 97 A HA 0.764 5.094 4.320 0.017 0.000 0.316 97 A C -1.384 176.065 177.584 -0.225 0.000 1.327 97 A CA -1.653 50.274 52.037 -0.184 0.000 0.917 97 A CB 0.758 19.750 19.000 -0.015 0.000 1.162 97 A HN 0.791 nan 8.150 nan 0.000 0.535 98 P HA -0.184 nan 4.420 nan 0.000 0.222 98 P C 1.010 178.086 177.300 -0.374 0.000 1.147 98 P CA 1.080 63.732 63.100 -0.746 0.000 0.790 98 P CB 0.206 30.945 31.700 -1.602 0.000 0.780 99 E N 0.639 120.710 120.200 -0.214 0.000 2.401 99 E HA -0.183 4.177 4.350 0.017 0.000 0.199 99 E C 0.854 177.356 176.600 -0.163 0.000 1.023 99 E CA 1.058 57.378 56.400 -0.134 0.000 0.859 99 E CB -0.548 29.119 29.700 -0.054 0.000 0.780 99 E HN 0.267 nan 8.360 nan 0.000 0.523 100 E N 0.530 120.600 120.200 -0.218 0.000 2.474 100 E HA 0.112 4.473 4.350 0.017 0.000 0.195 100 E C -0.067 176.168 176.600 -0.608 0.000 1.039 100 E CA 0.154 56.323 56.400 -0.385 0.000 0.881 100 E CB 0.226 29.651 29.700 -0.458 0.000 0.970 100 E HN 0.412 nan 8.360 nan 0.000 0.486 101 H N 0.067 119.008 119.070 -0.214 0.000 2.759 101 H HA 0.318 4.885 4.556 0.018 0.000 0.354 101 H C -2.489 172.646 175.328 -0.322 0.000 1.074 101 H CA -2.112 53.803 56.048 -0.221 0.000 1.226 101 H CB 2.028 31.683 29.762 -0.179 0.000 1.648 101 H HN -0.181 nan 8.280 nan 0.000 0.529 102 P HA 0.006 nan 4.420 nan 0.000 0.268 102 P C -0.468 176.592 177.300 -0.399 0.000 1.205 102 P CA -0.114 62.557 63.100 -0.714 0.000 0.771 102 P CB 0.795 31.637 31.700 -1.431 0.000 0.858 103 V N 4.290 124.055 119.914 -0.249 0.000 2.483 103 V HA 0.269 4.399 4.120 0.017 0.000 0.297 103 V C -0.261 176.040 176.094 0.345 0.000 1.027 103 V CA -0.735 61.590 62.300 0.041 0.000 0.855 103 V CB 1.679 33.480 31.823 -0.038 0.000 0.995 103 V HN 0.341 nan 8.190 nan 0.000 0.424 104 L N 6.932 128.387 121.223 0.385 0.000 2.264 104 L HA 0.642 4.993 4.340 0.017 0.000 0.289 104 L C -0.696 176.257 176.870 0.138 0.000 1.044 104 L CA 0.374 55.412 54.840 0.330 0.000 0.807 104 L CB 0.743 42.894 42.059 0.154 0.000 1.192 104 L HN 0.544 nan 8.230 nan 0.000 0.425 105 L N 3.892 125.192 121.223 0.128 0.000 2.330 105 L HA 0.695 5.045 4.340 0.017 0.000 0.271 105 L C 0.442 177.368 176.870 0.093 0.000 1.013 105 L CA -0.638 54.252 54.840 0.083 0.000 0.816 105 L CB 2.103 44.190 42.059 0.047 0.000 1.287 105 L HN 0.734 nan 8.230 nan 0.000 0.435 106 T N -1.460 113.153 114.554 0.099 0.000 2.944 106 T HA 0.697 5.057 4.350 0.017 0.000 0.284 106 T C -0.637 174.119 174.700 0.093 0.000 1.010 106 T CA -0.723 61.421 62.100 0.073 0.000 1.025 106 T CB 1.865 70.764 68.868 0.052 0.000 1.079 106 T HN 0.751 nan 8.240 nan 0.000 0.516 107 E N 0.430 120.663 120.200 0.056 0.000 2.408 107 E HA 0.646 5.006 4.350 0.017 0.000 0.275 107 E C -0.800 175.803 176.600 0.004 0.000 0.935 107 E CA -1.620 54.816 56.400 0.060 0.000 0.775 107 E CB 1.671 31.417 29.700 0.078 0.000 1.277 107 E HN 0.862 nan 8.360 nan 0.000 0.455 108 A N 2.113 124.929 122.820 -0.007 0.000 2.425 108 A HA 0.409 4.740 4.320 0.017 0.000 0.242 108 A C -2.205 175.293 177.584 -0.143 0.000 1.077 108 A CA -1.104 50.882 52.037 -0.086 0.000 0.781 108 A CB -0.508 18.458 19.000 -0.057 0.000 1.020 108 A HN 0.490 nan 8.150 nan 0.000 0.494 109 P HA 0.229 nan 4.420 nan 0.000 0.265 109 P C 0.109 177.295 177.300 -0.190 0.000 1.193 109 P CA 0.299 63.233 63.100 -0.277 0.000 0.765 109 P CB 0.162 31.587 31.700 -0.459 0.000 0.823 110 L N -1.579 119.605 121.223 -0.064 0.000 4.040 110 L HA -0.275 4.076 4.340 0.017 0.000 0.410 110 L C 0.535 177.424 176.870 0.031 0.000 1.187 110 L CA -0.072 54.770 54.840 0.003 0.000 0.956 110 L CB -2.078 39.994 42.059 0.022 0.000 2.022 110 L HN 0.489 nan 8.230 nan 0.000 0.897 111 N N 1.982 120.702 118.700 0.033 0.000 2.359 111 N HA 0.145 4.896 4.740 0.017 0.000 0.261 111 N C -2.027 173.547 175.510 0.107 0.000 1.267 111 N CA -0.724 52.372 53.050 0.078 0.000 0.864 111 N CB 0.593 39.137 38.487 0.094 0.000 1.063 111 N HN 0.011 nan 8.380 nan 0.000 0.474 112 P HA -0.028 nan 4.420 nan 0.000 0.266 112 P C 0.619 178.009 177.300 0.150 0.000 1.195 112 P CA -0.065 63.107 63.100 0.120 0.000 0.768 112 P CB 0.553 32.329 31.700 0.127 0.000 0.838 113 K N 2.889 123.361 120.400 0.120 0.000 2.059 113 K HA -0.271 4.060 4.320 0.017 0.000 0.212 113 K C 1.761 178.494 176.600 0.221 0.000 1.050 113 K CA 2.052 58.432 56.287 0.154 0.000 0.927 113 K CB -0.607 31.885 32.500 -0.013 0.000 0.714 113 K HN 0.495 nan 8.250 nan 0.000 0.447 114 A N 1.080 123.993 122.820 0.154 0.000 1.972 114 A HA -0.188 4.142 4.320 0.017 0.000 0.219 114 A C 1.690 179.360 177.584 0.143 0.000 1.169 114 A CA 1.932 54.050 52.037 0.135 0.000 0.635 114 A CB -0.613 18.453 19.000 0.111 0.000 0.810 114 A HN 0.444 nan 8.150 nan 0.000 0.446 115 N N -0.108 118.732 118.700 0.234 0.000 2.142 115 N HA -0.103 4.647 4.740 0.017 0.000 0.186 115 N C 1.782 177.462 175.510 0.283 0.000 1.023 115 N CA 1.457 54.734 53.050 0.378 0.000 0.852 115 N CB -0.351 38.420 38.487 0.474 0.000 0.998 115 N HN 0.558 nan 8.380 nan 0.000 0.424 116 R N 0.878 121.515 120.500 0.229 0.000 2.081 116 R HA -0.050 4.301 4.340 0.017 0.000 0.235 116 R C 1.764 178.116 176.300 0.086 0.000 1.131 116 R CA 1.134 57.336 56.100 0.171 0.000 0.960 116 R CB -0.316 30.083 30.300 0.165 0.000 0.856 116 R HN 0.443 nan 8.270 nan 0.000 0.436 117 E N 0.813 121.057 120.200 0.074 0.000 2.072 117 E HA -0.197 4.164 4.350 0.017 0.000 0.191 117 E C 1.935 178.522 176.600 -0.022 0.000 0.985 117 E CA 0.981 57.397 56.400 0.027 0.000 0.801 117 E CB 0.025 29.766 29.700 0.069 0.000 0.750 117 E HN 0.038 nan 8.360 nan 0.000 0.452 118 K N 1.540 121.846 120.400 -0.156 0.000 2.057 118 K HA -0.150 4.181 4.320 0.017 0.000 0.207 118 K C 2.205 178.606 176.600 -0.332 0.000 1.049 118 K CA 1.560 57.581 56.287 -0.443 0.000 0.931 118 K CB -0.241 31.592 32.500 -1.110 0.000 0.714 118 K HN 0.196 nan 8.250 nan 0.000 0.440 119 M N -1.485 118.051 119.600 -0.108 0.000 2.159 119 M HA -0.094 4.396 4.480 0.017 0.000 0.263 119 M C 1.552 177.864 176.300 0.019 0.000 1.063 119 M CA 2.067 57.477 55.300 0.183 0.000 1.110 119 M CB -0.950 31.916 32.600 0.444 0.000 1.374 119 M HN -0.102 nan 8.290 nan 0.000 0.411 120 T N 0.863 115.431 114.554 0.023 0.000 2.737 120 T HA -0.200 4.160 4.350 0.017 0.000 0.265 120 T C 1.896 176.606 174.700 0.016 0.000 1.038 120 T CA 2.000 64.126 62.100 0.043 0.000 1.144 120 T CB -0.351 68.618 68.868 0.168 0.000 0.866 120 T HN 0.572 nan 8.240 nan 0.000 0.434 121 Q N 0.442 120.281 119.800 0.065 0.000 2.061 121 Q HA -0.111 4.239 4.340 0.017 0.000 0.204 121 Q C 2.307 178.295 176.000 -0.019 0.000 0.984 121 Q CA 1.480 57.325 55.803 0.069 0.000 0.846 121 Q CB -0.347 28.453 28.738 0.103 0.000 0.902 121 Q HN 0.533 nan 8.270 nan 0.000 0.421 122 I N 0.265 120.839 120.570 0.006 0.000 2.163 122 I HA -0.324 3.857 4.170 0.017 0.000 0.243 122 I C 2.471 178.614 176.117 0.043 0.000 1.085 122 I CA 0.953 62.299 61.300 0.077 0.000 1.347 122 I CB -0.288 37.902 38.000 0.316 0.000 1.044 122 I HN 0.365 nan 8.210 nan 0.000 0.408 123 M N -0.206 119.351 119.600 -0.072 0.000 2.080 123 M HA -0.214 4.277 4.480 0.017 0.000 0.260 123 M C 2.414 178.530 176.300 -0.307 0.000 1.068 123 M CA 2.123 57.309 55.300 -0.191 0.000 1.109 123 M CB -1.153 31.141 32.600 -0.510 0.000 1.342 123 M HN 0.147 nan 8.290 nan 0.000 0.405 124 F N 0.416 120.202 119.950 -0.274 0.000 2.187 124 F HA -0.076 4.461 4.527 0.018 0.000 0.295 124 F C 2.467 178.134 175.800 -0.222 0.000 1.091 124 F CA 1.096 58.873 58.000 -0.372 0.000 1.308 124 F CB -0.608 37.835 39.000 -0.928 0.000 1.030 124 F HN 0.262 nan 8.300 nan 0.000 0.487 125 E N -0.895 119.293 120.200 -0.019 0.000 2.102 125 E HA -0.062 4.298 4.350 0.017 0.000 0.190 125 E C 2.019 178.596 176.600 -0.038 0.000 0.971 125 E CA 1.463 57.877 56.400 0.024 0.000 0.821 125 E CB -0.186 29.554 29.700 0.067 0.000 0.777 125 E HN 0.261 nan 8.360 nan 0.000 0.460 126 T N 0.312 114.792 114.554 -0.125 0.000 2.814 126 T HA 0.005 4.365 4.350 0.017 0.000 0.254 126 T C 1.310 175.779 174.700 -0.386 0.000 1.037 126 T CA 0.814 62.724 62.100 -0.317 0.000 1.143 126 T CB -0.142 68.407 68.868 -0.532 0.000 0.866 126 T HN 0.072 nan 8.240 nan 0.000 0.431 127 F N 0.958 120.933 119.950 0.041 0.000 2.749 127 F HA 0.344 4.880 4.527 0.015 0.000 0.300 127 F C 1.085 176.823 175.800 -0.105 0.000 1.103 127 F CA -0.482 57.505 58.000 -0.021 0.000 1.342 127 F CB -0.229 38.723 39.000 -0.080 0.000 1.098 127 F HN 0.033 nan 8.300 nan 0.000 0.586 128 N N 1.525 120.252 118.700 0.044 0.000 2.727 128 N HA -0.186 4.565 4.740 0.017 0.000 0.249 128 N C -0.156 175.337 175.510 -0.027 0.000 1.048 128 N CA 0.840 53.910 53.050 0.033 0.000 0.714 128 N CB -1.363 37.147 38.487 0.037 0.000 0.959 128 N HN 0.341 nan 8.380 nan 0.000 0.544 129 T N -2.119 112.355 114.554 -0.133 0.000 2.928 129 T HA 0.212 4.573 4.350 0.017 0.000 0.305 129 T C -1.024 173.625 174.700 -0.085 0.000 1.035 129 T CA -0.708 61.250 62.100 -0.236 0.000 1.145 129 T CB 1.431 70.038 68.868 -0.435 0.000 0.963 129 T HN 0.070 nan 8.240 nan 0.000 0.545 130 P HA 0.181 nan 4.420 nan 0.000 0.223 130 P C 0.198 177.531 177.300 0.056 0.000 1.151 130 P CA 0.624 63.713 63.100 -0.018 0.000 0.787 130 P CB 0.102 31.732 31.700 -0.116 0.000 0.788 131 A N -1.220 121.556 122.820 -0.074 0.000 2.599 131 A HA 0.730 5.061 4.320 0.017 0.000 0.294 131 A C -1.313 176.178 177.584 -0.156 0.000 1.055 131 A CA -0.531 51.491 52.037 -0.025 0.000 0.683 131 A CB 1.309 20.106 19.000 -0.340 0.000 1.278 131 A HN -0.002 nan 8.150 nan 0.000 0.412 132 M N 0.944 120.672 119.600 0.212 0.000 2.578 132 M HA 0.712 5.203 4.480 0.017 0.000 0.276 132 M C -2.400 174.324 176.300 0.706 0.000 1.245 132 M CA -0.503 54.959 55.300 0.269 0.000 0.871 132 M CB 2.406 34.880 32.600 -0.211 0.000 1.722 132 M HN 1.082 nan 8.290 nan 0.000 0.473 133 Y N 1.032 121.611 120.300 0.465 0.000 2.552 133 Y HA 0.668 5.228 4.550 0.017 0.000 0.337 133 Y C -2.120 173.893 175.900 0.188 0.000 1.094 133 Y CA -0.630 57.657 58.100 0.312 0.000 1.028 133 Y CB 1.837 40.449 38.460 0.253 0.000 1.321 133 Y HN 0.450 nan 8.280 nan 0.000 0.456 134 V N 4.804 124.538 119.914 -0.301 0.000 2.588 134 V HA 0.952 5.082 4.120 0.017 0.000 0.304 134 V C -1.329 174.638 176.094 -0.211 0.000 1.042 134 V CA -0.032 62.193 62.300 -0.125 0.000 0.877 134 V CB 1.226 33.019 31.823 -0.050 0.000 0.996 134 V HN 1.032 nan 8.190 nan 0.000 0.425 135 A N 6.550 129.382 122.820 0.019 0.000 2.374 135 A HA 0.822 5.152 4.320 0.017 0.000 0.317 135 A C -0.588 176.995 177.584 -0.002 0.000 1.094 135 A CA -0.809 51.260 52.037 0.052 0.000 0.765 135 A CB 1.203 20.288 19.000 0.141 0.000 1.268 135 A HN 0.853 nan 8.150 nan 0.000 0.438 136 I N 2.354 122.901 120.570 -0.038 0.000 2.533 136 I HA -0.034 4.147 4.170 0.017 0.000 0.284 136 I C 1.487 177.551 176.117 -0.089 0.000 1.109 136 I CA 0.094 61.355 61.300 -0.064 0.000 1.412 136 I CB 0.885 38.833 38.000 -0.087 0.000 1.396 136 I HN 0.906 nan 8.210 nan 0.000 0.543 137 Q N 4.874 124.633 119.800 -0.068 0.000 2.062 137 Q HA -0.282 4.069 4.340 0.017 0.000 0.209 137 Q C 2.305 178.249 176.000 -0.094 0.000 0.996 137 Q CA 2.344 58.110 55.803 -0.061 0.000 0.859 137 Q CB -0.239 28.478 28.738 -0.035 0.000 0.920 137 Q HN 0.916 nan 8.270 nan 0.000 0.415 138 A N 0.235 122.990 122.820 -0.108 0.000 1.940 138 A HA -0.174 4.157 4.320 0.017 0.000 0.219 138 A C 2.359 179.830 177.584 -0.188 0.000 1.176 138 A CA 1.629 53.596 52.037 -0.117 0.000 0.631 138 A CB -0.784 18.155 19.000 -0.102 0.000 0.814 138 A HN 0.239 nan 8.150 nan 0.000 0.446 139 V N 0.135 119.896 119.914 -0.256 0.000 2.343 139 V HA -0.258 3.872 4.120 0.017 0.000 0.247 139 V C 2.549 178.275 176.094 -0.613 0.000 1.051 139 V CA 1.898 63.913 62.300 -0.474 0.000 1.036 139 V CB -0.793 30.737 31.823 -0.488 0.000 0.654 139 V HN 0.581 nan 8.190 nan 0.000 0.451 140 L N -0.195 120.820 121.223 -0.347 0.000 2.042 140 L HA -0.185 4.165 4.340 0.017 0.000 0.210 140 L C 2.638 179.431 176.870 -0.127 0.000 1.076 140 L CA 1.728 56.448 54.840 -0.199 0.000 0.749 140 L CB -0.701 41.291 42.059 -0.110 0.000 0.893 140 L HN 0.312 nan 8.230 nan 0.000 0.432 141 S N 0.002 115.633 115.700 -0.115 0.000 2.382 141 S HA -0.178 4.303 4.470 0.017 0.000 0.228 141 S C 1.850 176.416 174.600 -0.057 0.000 1.027 141 S CA 1.230 59.397 58.200 -0.054 0.000 0.991 141 S CB -0.289 62.887 63.200 -0.041 0.000 0.823 141 S HN 0.241 nan 8.310 nan 0.000 0.469 142 L N 0.812 121.956 121.223 -0.132 0.000 2.017 142 L HA -0.067 4.283 4.340 0.017 0.000 0.208 142 L C 1.914 178.795 176.870 0.018 0.000 1.073 142 L CA 1.725 56.509 54.840 -0.094 0.000 0.745 142 L CB -0.703 41.253 42.059 -0.173 0.000 0.894 142 L HN 0.405 nan 8.230 nan 0.000 0.432 143 Y N -0.846 119.409 120.300 -0.074 0.000 2.165 143 Y HA -0.288 4.273 4.550 0.018 0.000 0.286 143 Y C 2.511 178.371 175.900 -0.067 0.000 1.155 143 Y CA 0.377 58.425 58.100 -0.087 0.000 1.164 143 Y CB -0.462 37.923 38.460 -0.125 0.000 0.978 143 Y HN 0.369 nan 8.280 nan 0.000 0.513 144 A N -0.014 122.868 122.820 0.105 0.000 2.024 144 A HA -0.213 4.117 4.320 0.017 0.000 0.220 144 A C 2.193 179.807 177.584 0.049 0.000 1.164 144 A CA 1.850 53.922 52.037 0.057 0.000 0.643 144 A CB -0.819 18.210 19.000 0.050 0.000 0.806 144 A HN 0.475 nan 8.150 nan 0.000 0.451 145 S N -1.660 114.069 115.700 0.048 0.000 2.593 145 S HA 0.381 4.861 4.470 0.017 0.000 0.217 145 S C 1.211 175.834 174.600 0.038 0.000 0.966 145 S CA 0.918 59.142 58.200 0.039 0.000 0.914 145 S CB -0.521 62.698 63.200 0.033 0.000 0.776 145 S HN 1.953 nan 8.310 nan 0.000 0.523 146 G N 1.118 109.944 108.800 0.044 0.000 2.212 146 G HA2 -0.231 3.739 3.960 0.017 0.000 0.255 146 G HA3 -0.231 3.739 3.960 0.017 0.000 0.255 146 G C -0.136 174.783 174.900 0.031 0.000 1.062 146 G CA -0.081 45.035 45.100 0.027 0.000 0.815 146 G HN 0.654 nan 8.290 nan 0.000 0.497 147 R N -1.452 119.084 120.500 0.060 0.000 2.771 147 R HA 0.694 5.044 4.340 0.017 0.000 0.274 147 R C 1.204 177.562 176.300 0.096 0.000 0.987 147 R CA -0.244 55.889 56.100 0.053 0.000 0.908 147 R CB 1.336 31.661 30.300 0.041 0.000 1.213 147 R HN 0.305 nan 8.270 nan 0.000 0.468 148 T N -3.338 111.247 114.554 0.053 0.000 2.990 148 T HA 0.145 4.505 4.350 0.017 0.000 0.250 148 T C 0.449 175.153 174.700 0.006 0.000 1.041 148 T CA 0.239 62.378 62.100 0.066 0.000 1.010 148 T CB 0.469 69.339 68.868 0.003 0.000 1.003 148 T HN 0.396 nan 8.240 nan 0.000 0.499 149 T N 0.904 115.456 114.554 -0.004 0.000 2.886 149 T HA 0.735 5.095 4.350 0.017 0.000 0.292 149 T C -0.224 174.499 174.700 0.039 0.000 1.012 149 T CA -0.247 61.863 62.100 0.016 0.000 0.982 149 T CB 1.672 70.548 68.868 0.014 0.000 1.018 149 T HN 0.707 nan 8.240 nan 0.000 0.451 150 G N 1.262 110.087 108.800 0.042 0.000 2.313 150 G HA2 0.464 4.434 3.960 0.017 0.000 0.296 150 G HA3 0.464 4.434 3.960 0.017 0.000 0.296 150 G C -2.147 172.755 174.900 0.003 0.000 1.356 150 G CA -0.818 44.298 45.100 0.027 0.000 0.833 150 G HN 0.852 nan 8.290 nan 0.000 0.552 151 I N 0.654 121.219 120.570 -0.008 0.000 2.406 151 I HA 0.656 4.836 4.170 0.017 0.000 0.290 151 I C -0.615 175.492 176.117 -0.017 0.000 0.999 151 I CA -1.058 60.226 61.300 -0.027 0.000 1.124 151 I CB 1.625 39.593 38.000 -0.052 0.000 1.289 151 I HN 0.315 nan 8.210 nan 0.000 0.441 152 V N 8.341 128.239 119.914 -0.027 0.000 2.407 152 V HA 0.313 4.443 4.120 0.017 0.000 0.278 152 V C 0.212 176.302 176.094 -0.007 0.000 1.037 152 V CA -0.457 61.831 62.300 -0.020 0.000 0.900 152 V CB 1.475 33.273 31.823 -0.041 0.000 0.983 152 V HN 0.724 nan 8.190 nan 0.000 0.459 153 M N 4.681 124.284 119.600 0.005 0.000 2.080 153 M HA 0.377 4.867 4.480 0.017 0.000 0.350 153 M C -1.013 175.292 176.300 0.008 0.000 1.143 153 M CA -0.392 54.912 55.300 0.007 0.000 1.064 153 M CB 0.399 33.007 32.600 0.012 0.000 1.429 153 M HN 0.659 nan 8.290 nan 0.000 0.418 154 D N 2.801 123.211 120.400 0.018 0.000 2.441 154 D HA 0.298 4.948 4.640 0.017 0.000 0.231 154 D C -1.447 174.865 176.300 0.021 0.000 1.073 154 D CA 0.215 54.225 54.000 0.018 0.000 0.850 154 D CB 1.299 42.111 40.800 0.021 0.000 1.062 154 D HN 0.433 nan 8.370 nan 0.000 0.524 155 S N 2.448 118.149 115.700 0.002 0.000 2.659 155 S HA 0.750 5.230 4.470 0.017 0.000 0.312 155 S C 0.209 174.802 174.600 -0.012 0.000 1.114 155 S CA -0.358 57.837 58.200 -0.008 0.000 1.063 155 S CB 0.869 64.060 63.200 -0.015 0.000 0.996 155 S HN 0.501 nan 8.310 nan 0.000 0.478 156 G N 3.358 112.150 108.800 -0.013 0.000 3.069 156 G HA2 0.209 4.179 3.960 0.017 0.000 0.205 156 G HA3 0.209 4.179 3.960 0.017 0.000 0.205 156 G C 0.369 175.253 174.900 -0.026 0.000 1.771 156 G CA 0.316 45.401 45.100 -0.026 0.000 0.739 156 G HN 0.623 nan 8.290 nan 0.000 0.784 157 D N -0.908 119.476 120.400 -0.027 0.000 2.146 157 D HA 0.159 4.809 4.640 0.017 0.000 0.209 157 D C 2.147 178.423 176.300 -0.039 0.000 0.973 157 D CA 1.758 55.738 54.000 -0.034 0.000 0.860 157 D CB -0.120 40.659 40.800 -0.036 0.000 1.015 157 D HN 0.396 nan 8.370 nan 0.000 0.465 158 G N -0.933 107.843 108.800 -0.040 0.000 2.945 158 G HA2 0.345 4.316 3.960 0.017 0.000 0.225 158 G HA3 0.345 4.316 3.960 0.017 0.000 0.225 158 G C -0.212 174.655 174.900 -0.056 0.000 1.046 158 G CA 0.437 45.507 45.100 -0.051 0.000 0.842 158 G HN 0.353 nan 8.290 nan 0.000 0.543 159 V N -2.366 117.520 119.914 -0.047 0.000 3.049 159 V HA 0.822 4.952 4.120 0.017 0.000 0.309 159 V C -0.950 175.100 176.094 -0.074 0.000 1.148 159 V CA -1.047 61.203 62.300 -0.083 0.000 0.990 159 V CB 1.664 33.429 31.823 -0.097 0.000 1.039 159 V HN -0.067 nan 8.190 nan 0.000 0.430 160 S N 2.042 117.656 115.700 -0.142 0.000 2.530 160 S HA 0.622 5.102 4.470 0.017 0.000 0.322 160 S C -0.746 173.743 174.600 -0.185 0.000 1.085 160 S CA -0.490 57.643 58.200 -0.111 0.000 1.096 160 S CB 0.354 63.483 63.200 -0.118 0.000 0.988 160 S HN 0.837 nan 8.310 nan 0.000 0.466 161 H N 1.927 120.967 119.070 -0.050 0.000 2.499 161 H HA 0.495 5.061 4.556 0.016 0.000 0.340 161 H C 0.041 175.337 175.328 -0.052 0.000 1.148 161 H CA -0.278 55.741 56.048 -0.049 0.000 1.215 161 H CB 1.845 31.581 29.762 -0.042 0.000 1.529 161 H HN 0.617 nan 8.280 nan 0.000 0.510 162 T N -0.246 114.353 114.554 0.075 0.000 2.791 162 T HA 0.471 4.831 4.350 0.017 0.000 0.288 162 T C -0.397 174.312 174.700 0.015 0.000 0.999 162 T CA -0.840 61.271 62.100 0.018 0.000 0.952 162 T CB 0.570 69.424 68.868 -0.022 0.000 0.938 162 T HN 0.191 nan 8.240 nan 0.000 0.444 163 V N 5.323 125.231 119.914 -0.011 0.000 2.340 163 V HA 0.412 4.543 4.120 0.017 0.000 0.277 163 V C -2.546 173.515 176.094 -0.056 0.000 1.017 163 V CA -2.015 60.261 62.300 -0.039 0.000 0.820 163 V CB 1.263 33.054 31.823 -0.054 0.000 1.028 163 V HN 0.744 nan 8.190 nan 0.000 0.436 164 P HA 0.495 nan 4.420 nan 0.000 0.276 164 P C -0.689 176.592 177.300 -0.032 0.000 1.230 164 P CA -0.013 63.050 63.100 -0.061 0.000 0.776 164 P CB 1.090 32.732 31.700 -0.096 0.000 0.888 165 I N 3.046 123.622 120.570 0.009 0.000 2.569 165 I HA 0.367 4.547 4.170 0.017 0.000 0.290 165 I C -1.012 175.189 176.117 0.139 0.000 1.088 165 I CA -0.863 60.461 61.300 0.039 0.000 1.047 165 I CB 2.162 40.135 38.000 -0.045 0.000 1.237 165 I HN 0.300 nan 8.210 nan 0.000 0.421 166 Y N 5.189 125.516 120.300 0.044 0.000 2.338 166 Y HA 0.299 4.860 4.550 0.017 0.000 0.333 166 Y C 0.289 176.261 175.900 0.120 0.000 0.968 166 Y CA -0.425 57.715 58.100 0.068 0.000 1.123 166 Y CB 1.208 39.707 38.460 0.065 0.000 1.165 166 Y HN 0.681 nan 8.280 nan 0.000 0.452 167 E N 4.305 124.253 120.200 -0.420 0.000 2.328 167 E HA -0.297 4.064 4.350 0.017 0.000 0.233 167 E C 0.954 177.582 176.600 0.046 0.000 1.219 167 E CA 1.060 57.293 56.400 -0.278 0.000 0.717 167 E CB -1.310 28.129 29.700 -0.434 0.000 1.210 167 E HN 1.220 nan 8.360 nan 0.000 0.381 168 G N -1.280 107.552 108.800 0.053 0.000 2.194 168 G HA2 -0.317 3.654 3.960 0.017 0.000 0.236 168 G HA3 -0.317 3.654 3.960 0.017 0.000 0.236 168 G C -0.314 174.408 174.900 -0.296 0.000 0.987 168 G CA 0.216 45.325 45.100 0.015 0.000 0.635 168 G HN 0.262 nan 8.290 nan 0.000 0.520 169 Y N 0.990 121.299 120.300 0.014 0.000 2.376 169 Y HA 0.713 5.274 4.550 0.017 0.000 0.340 169 Y C 0.655 176.561 175.900 0.011 0.000 0.965 169 Y CA -0.472 57.627 58.100 -0.001 0.000 1.078 169 Y CB 1.899 40.370 38.460 0.018 0.000 1.193 169 Y HN 0.472 nan 8.280 nan 0.000 0.452 170 A N 3.530 126.399 122.820 0.082 0.000 2.466 170 A HA 0.424 4.754 4.320 0.017 0.000 0.238 170 A C -0.551 177.080 177.584 0.077 0.000 1.074 170 A CA -0.257 51.801 52.037 0.035 0.000 0.774 170 A CB 0.020 19.013 19.000 -0.011 0.000 1.015 170 A HN 0.810 nan 8.150 nan 0.000 0.498 171 L N 3.405 124.620 121.223 -0.013 0.000 2.314 171 L HA 0.263 4.613 4.340 0.017 0.000 0.275 171 L C -1.707 175.018 176.870 -0.242 0.000 1.068 171 L CA -1.532 53.239 54.840 -0.115 0.000 0.894 171 L CB 1.332 43.255 42.059 -0.227 0.000 1.275 171 L HN 0.530 nan 8.230 nan 0.000 0.432 172 P HA -0.191 nan 4.420 nan 0.000 0.218 172 P C 1.365 178.634 177.300 -0.051 0.000 1.149 172 P CA 1.267 64.356 63.100 -0.018 0.000 0.817 172 P CB -0.094 31.653 31.700 0.078 0.000 0.785 173 H N -0.916 118.166 119.070 0.019 0.000 2.521 173 H HA 0.186 4.752 4.556 0.017 0.000 0.286 173 H C 1.162 176.487 175.328 -0.005 0.000 1.034 173 H CA 1.358 57.409 56.048 0.006 0.000 1.278 173 H CB -0.575 29.186 29.762 -0.001 0.000 1.386 173 H HN 0.083 nan 8.280 nan 0.000 0.567 174 A N 1.196 123.742 122.820 -0.456 0.000 2.390 174 A HA 0.300 4.630 4.320 0.017 0.000 0.232 174 A C 0.918 178.413 177.584 -0.147 0.000 1.233 174 A CA -0.531 51.347 52.037 -0.265 0.000 0.907 174 A CB 0.014 18.808 19.000 -0.343 0.000 0.967 174 A HN 0.201 nan 8.150 nan 0.000 0.512 175 I N 1.455 121.961 120.570 -0.107 0.000 2.556 175 I HA 0.182 4.362 4.170 0.017 0.000 0.284 175 I C -0.171 175.955 176.117 0.014 0.000 1.114 175 I CA 0.493 61.776 61.300 -0.027 0.000 1.418 175 I CB 0.683 38.681 38.000 -0.004 0.000 1.394 175 I HN 0.191 nan 8.210 nan 0.000 0.552 176 L N 6.717 127.955 121.223 0.025 0.000 2.256 176 L HA 0.727 5.077 4.340 0.017 0.000 0.261 176 L C -0.346 176.501 176.870 -0.039 0.000 1.022 176 L CA -1.010 53.828 54.840 -0.004 0.000 0.828 176 L CB 2.098 44.130 42.059 -0.044 0.000 1.374 176 L HN 0.613 nan 8.230 nan 0.000 0.436 177 R N 0.743 121.154 120.500 -0.148 0.000 2.626 177 R HA 0.673 5.023 4.340 0.017 0.000 0.274 177 R C -2.142 174.017 176.300 -0.234 0.000 1.031 177 R CA -0.806 55.086 56.100 -0.347 0.000 0.898 177 R CB 1.854 31.747 30.300 -0.678 0.000 1.222 177 R HN 0.390 nan 8.270 nan 0.000 0.455 178 L N 2.239 123.319 121.223 -0.238 0.000 2.296 178 L HA 0.432 4.782 4.340 0.017 0.000 0.286 178 L C -0.834 175.927 176.870 -0.181 0.000 1.023 178 L CA -0.124 54.608 54.840 -0.180 0.000 0.812 178 L CB 1.618 43.578 42.059 -0.166 0.000 1.223 178 L HN 0.698 nan 8.230 nan 0.000 0.421 179 D N 5.790 126.104 120.400 -0.144 0.000 2.994 179 D HA 0.269 4.919 4.640 0.017 0.000 0.240 179 D C -0.893 175.343 176.300 -0.107 0.000 1.195 179 D CA 0.635 54.562 54.000 -0.121 0.000 0.957 179 D CB -0.277 40.465 40.800 -0.096 0.000 1.105 179 D HN 0.462 nan 8.370 nan 0.000 0.477 180 L N 0.077 121.231 121.223 -0.115 0.000 2.543 180 L HA 0.672 5.022 4.340 0.017 0.000 0.265 180 L C -1.365 175.449 176.870 -0.094 0.000 0.945 180 L CA -0.310 54.467 54.840 -0.105 0.000 0.869 180 L CB 1.380 43.361 42.059 -0.129 0.000 1.294 180 L HN 0.139 nan 8.230 nan 0.000 0.405 181 A N 2.912 125.693 122.820 -0.064 0.000 4.431 181 A HA 0.670 5.000 4.320 0.017 0.000 0.247 181 A C 0.800 178.382 177.584 -0.003 0.000 0.974 181 A CA 0.217 52.232 52.037 -0.037 0.000 0.633 181 A CB -0.075 18.903 19.000 -0.037 0.000 1.698 181 A HN 0.792 nan 8.150 nan 0.000 0.843 182 G N 0.031 108.837 108.800 0.011 0.000 2.422 182 G HA2 -0.179 3.792 3.960 0.017 0.000 0.218 182 G HA3 -0.179 3.792 3.960 0.017 0.000 0.218 182 G C 1.442 176.354 174.900 0.021 0.000 1.146 182 G CA 1.434 46.556 45.100 0.037 0.000 0.769 182 G HN 0.940 nan 8.290 nan 0.000 0.547 183 R N 0.397 120.890 120.500 -0.012 0.000 2.092 183 R HA 0.008 4.359 4.340 0.017 0.000 0.231 183 R C 1.648 177.944 176.300 -0.007 0.000 1.119 183 R CA 1.686 57.772 56.100 -0.024 0.000 0.970 183 R CB -0.601 29.662 30.300 -0.061 0.000 0.864 183 R HN 0.224 nan 8.270 nan 0.000 0.440 184 D N 1.383 121.778 120.400 -0.007 0.000 2.144 184 D HA -0.089 4.561 4.640 0.017 0.000 0.200 184 D C 2.150 178.483 176.300 0.055 0.000 0.978 184 D CA 1.161 55.163 54.000 0.003 0.000 0.833 184 D CB 0.010 40.790 40.800 -0.034 0.000 0.961 184 D HN 0.296 nan 8.370 nan 0.000 0.470 185 L N 0.923 122.187 121.223 0.069 0.000 2.093 185 L HA -0.123 4.227 4.340 0.017 0.000 0.208 185 L C 2.646 179.599 176.870 0.138 0.000 1.085 185 L CA 0.988 55.909 54.840 0.135 0.000 0.755 185 L CB -0.761 41.398 42.059 0.166 0.000 0.904 185 L HN -0.009 nan 8.230 nan 0.000 0.435 186 T N -0.726 113.878 114.554 0.083 0.000 2.708 186 T HA -0.182 4.179 4.350 0.017 0.000 0.266 186 T C 1.447 176.170 174.700 0.039 0.000 1.037 186 T CA 1.607 63.730 62.100 0.038 0.000 1.146 186 T CB -0.256 68.615 68.868 0.005 0.000 0.865 186 T HN 0.306 nan 8.240 nan 0.000 0.435 187 D N -0.060 120.374 120.400 0.056 0.000 2.144 187 D HA -0.073 4.577 4.640 0.017 0.000 0.199 187 D C 1.678 178.050 176.300 0.122 0.000 0.984 187 D CA 0.870 54.910 54.000 0.066 0.000 0.834 187 D CB -0.345 40.487 40.800 0.052 0.000 0.955 187 D HN 0.392 nan 8.370 nan 0.000 0.465 188 Y N 0.688 120.988 120.300 -0.001 0.000 2.220 188 Y HA -0.102 4.457 4.550 0.015 0.000 0.291 188 Y C 2.222 178.123 175.900 0.003 0.000 1.129 188 Y CA 0.969 59.072 58.100 0.004 0.000 1.161 188 Y CB -0.425 38.043 38.460 0.012 0.000 0.997 188 Y HN -0.160 nan 8.280 nan 0.000 0.522 189 M N 0.204 119.774 119.600 -0.050 0.000 2.108 189 M HA -0.267 4.223 4.480 0.017 0.000 0.261 189 M C 2.433 178.670 176.300 -0.106 0.000 1.066 189 M CA 2.175 57.392 55.300 -0.137 0.000 1.107 189 M CB -0.693 31.863 32.600 -0.074 0.000 1.356 189 M HN 0.479 nan 8.290 nan 0.000 0.406 190 M N -0.550 119.027 119.600 -0.039 0.000 2.082 190 M HA -0.311 4.180 4.480 0.017 0.000 0.258 190 M C 2.116 178.436 176.300 0.034 0.000 1.069 190 M CA 2.316 57.636 55.300 0.033 0.000 1.102 190 M CB -0.369 32.263 32.600 0.053 0.000 1.336 190 M HN 0.377 nan 8.290 nan 0.000 0.404 191 K N 0.781 121.169 120.400 -0.020 0.000 2.025 191 K HA -0.170 4.161 4.320 0.017 0.000 0.207 191 K C 1.882 178.421 176.600 -0.102 0.000 1.049 191 K CA 2.008 58.275 56.287 -0.032 0.000 0.933 191 K CB -0.577 31.930 32.500 0.012 0.000 0.714 191 K HN 0.697 nan 8.250 nan 0.000 0.438 192 I N -1.313 119.109 120.570 -0.247 0.000 2.546 192 I HA -0.137 4.043 4.170 0.017 0.000 0.255 192 I C 1.738 177.787 176.117 -0.113 0.000 1.163 192 I CA 0.979 62.126 61.300 -0.256 0.000 1.457 192 I CB -0.311 37.415 38.000 -0.457 0.000 1.092 192 I HN 0.066 nan 8.210 nan 0.000 0.434 193 L N 1.874 123.081 121.223 -0.027 0.000 2.362 193 L HA -0.121 4.229 4.340 0.017 0.000 0.219 193 L C 2.894 179.835 176.870 0.118 0.000 1.134 193 L CA 1.704 56.625 54.840 0.135 0.000 0.807 193 L CB -0.823 41.406 42.059 0.283 0.000 0.927 193 L HN 0.526 nan 8.230 nan 0.000 0.447 194 T N -3.507 111.072 114.554 0.042 0.000 2.867 194 T HA -0.177 4.183 4.350 0.017 0.000 0.268 194 T C 1.519 176.170 174.700 -0.080 0.000 1.057 194 T CA 1.047 63.137 62.100 -0.017 0.000 1.136 194 T CB -0.189 68.670 68.868 -0.014 0.000 0.874 194 T HN 0.382 nan 8.240 nan 0.000 0.466 195 E N 0.892 121.042 120.200 -0.082 0.000 2.118 195 E HA -0.089 4.272 4.350 0.017 0.000 0.195 195 E C 2.489 179.003 176.600 -0.143 0.000 0.992 195 E CA 0.883 57.222 56.400 -0.101 0.000 0.804 195 E CB -0.141 29.502 29.700 -0.095 0.000 0.741 195 E HN 0.483 nan 8.360 nan 0.000 0.458 196 R N -0.909 119.479 120.500 -0.188 0.000 2.275 196 R HA 0.004 4.354 4.340 0.017 0.000 0.199 196 R C 0.984 176.944 176.300 -0.567 0.000 0.989 196 R CA 0.618 56.516 56.100 -0.338 0.000 1.016 196 R CB 0.445 30.550 30.300 -0.325 0.000 0.918 196 R HN 0.306 nan 8.270 nan 0.000 0.473 197 G N -0.392 108.151 108.800 -0.427 0.000 2.148 197 G HA2 -0.255 3.715 3.960 0.017 0.000 0.203 197 G HA3 -0.255 3.715 3.960 0.017 0.000 0.203 197 G C -0.335 174.359 174.900 -0.343 0.000 0.993 197 G CA -0.521 44.359 45.100 -0.366 0.000 0.661 197 G HN 0.333 nan 8.290 nan 0.000 0.518 198 Y N 2.097 122.345 120.300 -0.086 0.000 2.404 198 Y HA 0.512 5.072 4.550 0.016 0.000 0.344 198 Y C 0.922 176.639 175.900 -0.305 0.000 0.970 198 Y CA -0.360 57.607 58.100 -0.221 0.000 1.180 198 Y CB 1.426 39.843 38.460 -0.072 0.000 1.138 198 Y HN 0.284 nan 8.280 nan 0.000 0.510 199 S N 3.810 119.351 115.700 -0.265 0.000 2.411 199 S HA 0.560 5.041 4.470 0.017 0.000 0.294 199 S C -1.020 173.334 174.600 -0.410 0.000 1.115 199 S CA -0.597 57.474 58.200 -0.215 0.000 1.071 199 S CB -0.277 62.848 63.200 -0.125 0.000 0.967 199 S HN 0.461 nan 8.310 nan 0.000 0.488 200 F N 2.440 122.413 119.950 0.040 0.000 2.403 200 F HA 0.458 4.993 4.527 0.013 0.000 0.355 200 F C 1.374 177.183 175.800 0.015 0.000 1.119 200 F CA -0.676 57.338 58.000 0.023 0.000 1.007 200 F CB 2.416 41.422 39.000 0.010 0.000 1.194 200 F HN 0.839 nan 8.300 nan 0.000 0.443 201 T N -3.316 111.330 114.554 0.153 0.000 3.051 201 T HA 0.089 4.450 4.350 0.017 0.000 0.254 201 T C 0.822 175.569 174.700 0.077 0.000 0.916 201 T CA 0.427 62.582 62.100 0.092 0.000 0.894 201 T CB -0.091 68.805 68.868 0.048 0.000 1.251 201 T HN 0.474 nan 8.240 nan 0.000 0.517 202 T N 0.521 115.124 114.554 0.082 0.000 2.732 202 T HA 0.343 4.703 4.350 0.017 0.000 0.287 202 T C 1.365 176.106 174.700 0.068 0.000 0.993 202 T CA 0.318 62.457 62.100 0.065 0.000 0.966 202 T CB 0.590 69.493 68.868 0.058 0.000 1.047 202 T HN 0.034 nan 8.240 nan 0.000 0.527 203 T N 1.001 115.587 114.554 0.053 0.000 2.737 203 T HA 0.011 4.371 4.350 0.017 0.000 0.265 203 T C 2.419 177.150 174.700 0.051 0.000 1.038 203 T CA 1.361 63.491 62.100 0.050 0.000 1.144 203 T CB -0.946 67.948 68.868 0.043 0.000 0.866 203 T HN 0.781 nan 8.240 nan 0.000 0.434 204 A N 1.513 124.366 122.820 0.054 0.000 1.940 204 A HA -0.155 4.176 4.320 0.017 0.000 0.219 204 A C 2.181 179.814 177.584 0.082 0.000 1.176 204 A CA 1.703 53.775 52.037 0.058 0.000 0.631 204 A CB -0.537 18.497 19.000 0.057 0.000 0.814 204 A HN 0.581 nan 8.150 nan 0.000 0.446 205 E N -0.953 119.320 120.200 0.122 0.000 2.072 205 E HA -0.182 4.178 4.350 0.017 0.000 0.191 205 E C 2.281 178.945 176.600 0.105 0.000 0.985 205 E CA 1.095 57.629 56.400 0.223 0.000 0.801 205 E CB -0.151 29.743 29.700 0.323 0.000 0.750 205 E HN 0.620 nan 8.360 nan 0.000 0.452 206 R N 1.298 121.840 120.500 0.069 0.000 2.096 206 R HA -0.177 4.174 4.340 0.017 0.000 0.235 206 R C 1.830 178.103 176.300 -0.046 0.000 1.127 206 R CA 1.480 57.582 56.100 0.003 0.000 0.968 206 R CB 0.062 30.376 30.300 0.023 0.000 0.861 206 R HN 0.162 nan 8.270 nan 0.000 0.440 207 E N 0.131 120.321 120.200 -0.016 0.000 2.110 207 E HA -0.189 4.172 4.350 0.017 0.000 0.193 207 E C 1.966 178.530 176.600 -0.061 0.000 0.988 207 E CA 1.451 57.837 56.400 -0.022 0.000 0.804 207 E CB -0.083 29.623 29.700 0.010 0.000 0.745 207 E HN 0.425 nan 8.360 nan 0.000 0.458 208 I N 0.534 121.055 120.570 -0.082 0.000 2.179 208 I HA -0.261 3.919 4.170 0.017 0.000 0.242 208 I C 2.319 178.200 176.117 -0.393 0.000 1.088 208 I CA 0.787 61.990 61.300 -0.162 0.000 1.357 208 I CB -0.242 37.686 38.000 -0.119 0.000 1.051 208 I HN -0.011 nan 8.210 nan 0.000 0.409 209 V N 0.811 120.433 119.914 -0.488 0.000 2.332 209 V HA -0.314 3.816 4.120 0.017 0.000 0.248 209 V C 2.633 178.562 176.094 -0.275 0.000 1.055 209 V CA 2.061 64.068 62.300 -0.487 0.000 1.038 209 V CB -0.837 30.754 31.823 -0.386 0.000 0.651 209 V HN 0.416 nan 8.190 nan 0.000 0.450 210 R N 0.082 120.479 120.500 -0.171 0.000 2.091 210 R HA -0.251 4.100 4.340 0.017 0.000 0.238 210 R C 2.132 178.367 176.300 -0.109 0.000 1.136 210 R CA 2.354 58.392 56.100 -0.104 0.000 0.959 210 R CB -0.446 29.816 30.300 -0.063 0.000 0.856 210 R HN 0.603 nan 8.270 nan 0.000 0.437 211 D N -0.111 120.220 120.400 -0.116 0.000 2.117 211 D HA -0.128 4.523 4.640 0.017 0.000 0.197 211 D C 1.855 178.074 176.300 -0.135 0.000 0.987 211 D CA 1.307 55.267 54.000 -0.067 0.000 0.829 211 D CB 0.020 40.840 40.800 0.034 0.000 0.961 211 D HN 0.298 nan 8.370 nan 0.000 0.460 212 I N 0.241 120.592 120.570 -0.366 0.000 2.163 212 I HA -0.255 3.925 4.170 0.017 0.000 0.243 212 I C 2.494 178.513 176.117 -0.162 0.000 1.085 212 I CA 1.065 62.094 61.300 -0.452 0.000 1.347 212 I CB -0.322 37.292 38.000 -0.644 0.000 1.044 212 I HN 0.048 nan 8.210 nan 0.000 0.408 213 K N 1.203 121.536 120.400 -0.112 0.000 2.032 213 K HA -0.238 4.092 4.320 0.017 0.000 0.209 213 K C 1.925 178.540 176.600 0.024 0.000 1.048 213 K CA 1.872 58.176 56.287 0.029 0.000 0.927 213 K CB -0.043 32.487 32.500 0.050 0.000 0.712 213 K HN 0.371 nan 8.250 nan 0.000 0.441 214 E N -0.212 119.954 120.200 -0.057 0.000 2.208 214 E HA -0.109 4.251 4.350 0.017 0.000 0.193 214 E C 1.849 178.428 176.600 -0.034 0.000 0.988 214 E CA 0.863 57.203 56.400 -0.101 0.000 0.828 214 E CB 0.239 29.881 29.700 -0.097 0.000 0.763 214 E HN 0.283 nan 8.360 nan 0.000 0.478 215 K N -0.106 120.305 120.400 0.018 0.000 2.276 215 K HA 0.138 4.469 4.320 0.017 0.000 0.198 215 K C 1.731 178.393 176.600 0.104 0.000 1.052 215 K CA 0.428 56.755 56.287 0.067 0.000 0.984 215 K CB 0.546 33.117 32.500 0.119 0.000 0.836 215 K HN 0.068 nan 8.250 nan 0.000 0.490 216 L N -0.044 121.248 121.223 0.116 0.000 2.749 216 L HA 0.294 4.644 4.340 0.017 0.000 0.242 216 L C 0.693 177.724 176.870 0.269 0.000 1.103 216 L CA -0.361 54.580 54.840 0.169 0.000 0.906 216 L CB 0.565 42.703 42.059 0.131 0.000 1.228 216 L HN -0.060 nan 8.230 nan 0.000 0.517 217 A N 0.513 123.499 122.820 0.276 0.000 2.332 217 A HA 0.507 4.837 4.320 0.017 0.000 0.258 217 A C -0.837 177.069 177.584 0.537 0.000 1.087 217 A CA 0.064 52.318 52.037 0.362 0.000 0.802 217 A CB 0.124 19.365 19.000 0.401 0.000 1.042 217 A HN 0.320 nan 8.150 nan 0.000 0.489 218 Y N -2.190 118.293 120.300 0.306 0.000 2.624 218 Y HA 0.584 5.145 4.550 0.017 0.000 0.334 218 Y C -1.174 174.844 175.900 0.196 0.000 1.155 218 Y CA -1.440 56.825 58.100 0.275 0.000 1.046 218 Y CB 0.741 39.321 38.460 0.200 0.000 1.316 218 Y HN 0.380 nan 8.280 nan 0.000 0.457 219 V N 3.015 123.067 119.914 0.230 0.000 2.406 219 V HA 0.656 4.787 4.120 0.017 0.000 0.272 219 V C 0.514 176.668 176.094 0.100 0.000 1.043 219 V CA -0.261 62.080 62.300 0.069 0.000 0.915 219 V CB 0.594 32.473 31.823 0.094 0.000 0.988 219 V HN 0.995 nan 8.190 nan 0.000 0.466 220 A N 4.521 127.334 122.820 -0.011 0.000 2.477 220 A HA 0.351 4.682 4.320 0.017 0.000 0.246 220 A C 0.950 178.490 177.584 -0.073 0.000 1.078 220 A CA -0.241 51.771 52.037 -0.041 0.000 0.770 220 A CB 0.253 19.140 19.000 -0.188 0.000 1.011 220 A HN 0.856 nan 8.150 nan 0.000 0.494 221 L N 1.159 122.348 121.223 -0.058 0.000 2.056 221 L HA 0.023 4.373 4.340 0.017 0.000 0.207 221 L C 0.493 177.296 176.870 -0.112 0.000 1.078 221 L CA 2.129 56.912 54.840 -0.095 0.000 0.749 221 L CB -0.143 41.879 42.059 -0.061 0.000 0.901 221 L HN 0.753 nan 8.230 nan 0.000 0.433 222 D N -1.564 118.783 120.400 -0.089 0.000 2.440 222 D HA 0.031 4.681 4.640 0.017 0.000 0.252 222 D C 0.701 176.973 176.300 -0.047 0.000 1.180 222 D CA -0.473 53.488 54.000 -0.065 0.000 0.894 222 D CB 0.643 41.402 40.800 -0.068 0.000 1.111 222 D HN 0.085 nan 8.370 nan 0.000 0.544 223 F N 3.903 123.778 119.950 -0.125 0.000 2.102 223 F HA -0.129 4.408 4.527 0.017 0.000 0.298 223 F C 1.797 177.602 175.800 0.009 0.000 1.105 223 F CA 1.483 59.451 58.000 -0.054 0.000 1.239 223 F CB 0.328 39.340 39.000 0.019 0.000 0.991 223 F HN 0.338 nan 8.300 nan 0.000 0.474 224 E N 0.718 120.886 120.200 -0.054 0.000 2.038 224 E HA -0.230 4.130 4.350 0.017 0.000 0.195 224 E C 2.455 178.953 176.600 -0.171 0.000 1.000 224 E CA 1.350 57.671 56.400 -0.132 0.000 0.803 224 E CB -1.077 28.623 29.700 0.001 0.000 0.750 224 E HN 0.482 nan 8.360 nan 0.000 0.448 225 A N 1.210 123.952 122.820 -0.130 0.000 1.940 225 A HA -0.233 4.098 4.320 0.017 0.000 0.219 225 A C 2.126 179.600 177.584 -0.184 0.000 1.176 225 A CA 1.911 53.873 52.037 -0.125 0.000 0.631 225 A CB -0.436 18.506 19.000 -0.096 0.000 0.814 225 A HN 0.158 nan 8.150 nan 0.000 0.446 226 E N -0.785 119.231 120.200 -0.307 0.000 2.106 226 E HA -0.131 4.229 4.350 0.017 0.000 0.192 226 E C 2.060 178.480 176.600 -0.299 0.000 0.984 226 E CA 1.278 57.376 56.400 -0.502 0.000 0.806 226 E CB -0.208 28.839 29.700 -1.088 0.000 0.750 226 E HN 0.468 nan 8.360 nan 0.000 0.458 227 M N -0.089 119.373 119.600 -0.230 0.000 2.117 227 M HA -0.147 4.343 4.480 0.017 0.000 0.262 227 M C 2.183 178.465 176.300 -0.029 0.000 1.065 227 M CA 1.498 56.772 55.300 -0.042 0.000 1.114 227 M CB -0.880 31.565 32.600 -0.259 0.000 1.361 227 M HN 0.110 nan 8.290 nan 0.000 0.408 228 Q N -0.204 119.550 119.800 -0.077 0.000 2.030 228 Q HA -0.130 4.220 4.340 0.017 0.000 0.204 228 Q C 2.059 178.046 176.000 -0.023 0.000 0.986 228 Q CA 2.613 58.389 55.803 -0.045 0.000 0.843 228 Q CB -0.604 28.102 28.738 -0.054 0.000 0.904 228 Q HN 0.479 nan 8.270 nan 0.000 0.420 229 T N 0.429 114.962 114.554 -0.035 0.000 2.684 229 T HA -0.237 4.123 4.350 0.017 0.000 0.267 229 T C 1.811 176.530 174.700 0.032 0.000 1.036 229 T CA 1.420 63.513 62.100 -0.013 0.000 1.148 229 T CB -0.606 68.239 68.868 -0.039 0.000 0.863 229 T HN 0.450 nan 8.240 nan 0.000 0.436 230 A N 1.405 124.274 122.820 0.082 0.000 1.908 230 A HA 0.074 4.405 4.320 0.017 0.000 0.218 230 A C 2.585 180.213 177.584 0.072 0.000 1.181 230 A CA 1.969 54.087 52.037 0.135 0.000 0.627 230 A CB -1.029 18.130 19.000 0.265 0.000 0.818 230 A HN 0.540 nan 8.150 nan 0.000 0.445 231 A N -0.269 122.577 122.820 0.044 0.000 2.067 231 A HA 0.075 4.405 4.320 0.017 0.000 0.217 231 A C 2.259 179.851 177.584 0.014 0.000 1.156 231 A CA 1.825 53.874 52.037 0.020 0.000 0.683 231 A CB -0.525 18.478 19.000 0.005 0.000 0.808 231 A HN 0.978 nan 8.150 nan 0.000 0.455 232 S N -1.246 114.463 115.700 0.014 0.000 2.535 232 S HA 0.327 4.808 4.470 0.017 0.000 0.214 232 S C 0.575 175.183 174.600 0.013 0.000 0.980 232 S CA 0.612 58.817 58.200 0.009 0.000 0.907 232 S CB -0.379 62.822 63.200 0.001 0.000 0.790 232 S HN 1.192 nan 8.310 nan 0.000 0.510 233 S N 0.534 116.247 115.700 0.023 0.000 2.655 233 S HA 0.477 4.958 4.470 0.017 0.000 0.266 233 S C -0.012 174.611 174.600 0.039 0.000 1.149 233 S CA -0.012 58.203 58.200 0.026 0.000 0.818 233 S CB 0.649 63.861 63.200 0.020 0.000 1.130 233 S HN 0.568 nan 8.310 nan 0.000 0.476 234 S N -0.140 115.583 115.700 0.039 0.000 2.582 234 S HA 0.473 4.953 4.470 0.017 0.000 0.234 234 S C 1.603 176.237 174.600 0.057 0.000 0.961 234 S CA 0.267 58.498 58.200 0.051 0.000 0.953 234 S CB -0.283 62.943 63.200 0.044 0.000 0.800 234 S HN 1.340 nan 8.310 nan 0.000 0.471 235 A N 2.206 125.056 122.820 0.051 0.000 1.940 235 A HA 0.085 4.415 4.320 0.017 0.000 0.219 235 A C 1.949 179.572 177.584 0.065 0.000 1.176 235 A CA 1.345 53.409 52.037 0.044 0.000 0.631 235 A CB -0.663 18.355 19.000 0.029 0.000 0.814 235 A HN 0.633 nan 8.150 nan 0.000 0.446 236 L N -0.568 120.718 121.223 0.106 0.000 2.592 236 L HA 0.136 4.487 4.340 0.017 0.000 0.227 236 L C 0.344 177.325 176.870 0.186 0.000 1.127 236 L CA -0.287 54.656 54.840 0.170 0.000 0.884 236 L CB -0.160 42.065 42.059 0.277 0.000 1.065 236 L HN 0.351 nan 8.230 nan 0.000 0.457 237 E N 1.152 121.432 120.200 0.134 0.000 2.366 237 E HA 0.260 4.620 4.350 0.017 0.000 0.266 237 E C -0.245 176.423 176.600 0.113 0.000 1.051 237 E CA 0.039 56.513 56.400 0.123 0.000 0.884 237 E CB 0.925 30.683 29.700 0.097 0.000 1.006 237 E HN -0.038 nan 8.360 nan 0.000 0.417 238 K N 0.910 121.382 120.400 0.118 0.000 2.502 238 K HA 0.387 4.717 4.320 0.017 0.000 0.257 238 K C -1.085 175.583 176.600 0.113 0.000 0.938 238 K CA -0.702 55.651 56.287 0.111 0.000 0.819 238 K CB 2.322 34.900 32.500 0.130 0.000 1.333 238 K HN 0.327 nan 8.250 nan 0.000 0.434 239 S N 1.080 116.840 115.700 0.100 0.000 2.541 239 S HA 0.451 4.931 4.470 0.017 0.000 0.283 239 S C -1.215 173.465 174.600 0.135 0.000 1.196 239 S CA -0.516 57.743 58.200 0.098 0.000 1.062 239 S CB 0.521 63.755 63.200 0.057 0.000 1.009 239 S HN 0.483 nan 8.310 nan 0.000 0.502 240 Y N 1.678 121.971 120.300 -0.011 0.000 2.373 240 Y HA 0.366 4.926 4.550 0.017 0.000 0.336 240 Y C -0.452 175.430 175.900 -0.030 0.000 0.979 240 Y CA -0.596 57.490 58.100 -0.024 0.000 1.080 240 Y CB 1.121 39.554 38.460 -0.045 0.000 1.190 240 Y HN 0.640 nan 8.280 nan 0.000 0.446 241 E N 6.810 126.704 120.200 -0.511 0.000 2.115 241 E HA 0.330 4.691 4.350 0.017 0.000 0.282 241 E C -0.907 175.471 176.600 -0.370 0.000 0.987 241 E CA -0.461 55.748 56.400 -0.319 0.000 0.797 241 E CB 0.704 30.259 29.700 -0.242 0.000 1.086 241 E HN 0.739 nan 8.360 nan 0.000 0.397 242 L N 5.658 126.843 121.223 -0.063 0.000 2.473 242 L HA 0.102 4.452 4.340 0.017 0.000 0.268 242 L C -1.446 175.426 176.870 0.003 0.000 1.215 242 L CA -1.463 53.417 54.840 0.066 0.000 0.823 242 L CB 0.119 42.260 42.059 0.137 0.000 1.099 242 L HN 0.518 nan 8.230 nan 0.000 0.483 243 P HA -0.180 nan 4.420 nan 0.000 0.218 243 P C 0.750 178.058 177.300 0.012 0.000 1.146 243 P CA 1.150 64.261 63.100 0.019 0.000 0.813 243 P CB 0.014 31.741 31.700 0.045 0.000 0.778 244 D N -1.812 118.602 120.400 0.024 0.000 2.183 244 D HA -0.023 4.628 4.640 0.017 0.000 0.203 244 D C 1.625 177.928 176.300 0.004 0.000 0.969 244 D CA 1.660 55.669 54.000 0.016 0.000 0.842 244 D CB -0.883 39.930 40.800 0.023 0.000 0.957 244 D HN 0.276 nan 8.370 nan 0.000 0.484 245 G N -0.395 108.403 108.800 -0.003 0.000 2.480 245 G HA2 -0.240 3.730 3.960 0.017 0.000 0.193 245 G HA3 -0.240 3.730 3.960 0.017 0.000 0.193 245 G C 0.071 174.965 174.900 -0.010 0.000 1.004 245 G CA 0.067 45.158 45.100 -0.015 0.000 0.696 245 G HN 0.551 nan 8.290 nan 0.000 0.478 246 Q N 1.002 120.806 119.800 0.006 0.000 2.304 246 Q HA 0.386 4.737 4.340 0.017 0.000 0.301 246 Q C -0.303 175.703 176.000 0.009 0.000 1.063 246 Q CA 0.398 56.210 55.803 0.015 0.000 0.947 246 Q CB 0.710 29.464 28.738 0.027 0.000 1.201 246 Q HN 0.265 nan 8.270 nan 0.000 0.389 247 V N 6.770 126.692 119.914 0.014 0.000 2.384 247 V HA 0.388 4.518 4.120 0.017 0.000 0.287 247 V C 0.167 176.278 176.094 0.029 0.000 1.020 247 V CA -0.565 61.744 62.300 0.014 0.000 0.850 247 V CB 0.982 32.810 31.823 0.010 0.000 0.987 247 V HN 0.711 nan 8.190 nan 0.000 0.436 248 I N 1.579 122.154 120.570 0.009 0.000 2.822 248 I HA 0.794 4.974 4.170 0.017 0.000 0.312 248 I C -0.135 176.011 176.117 0.049 0.000 1.011 248 I CA -0.341 60.923 61.300 -0.061 0.000 1.105 248 I CB 2.354 40.037 38.000 -0.527 0.000 1.291 248 I HN 0.412 nan 8.210 nan 0.000 0.474 249 T N 5.169 119.809 114.554 0.143 0.000 2.807 249 T HA 0.589 4.949 4.350 0.017 0.000 0.279 249 T C -0.240 174.573 174.700 0.189 0.000 0.993 249 T CA -0.347 61.848 62.100 0.160 0.000 0.970 249 T CB 1.215 70.175 68.868 0.154 0.000 0.950 249 T HN 0.315 nan 8.240 nan 0.000 0.441 250 I N 2.645 123.296 120.570 0.134 0.000 2.378 250 I HA 0.543 4.723 4.170 0.017 0.000 0.291 250 I C 0.855 177.036 176.117 0.106 0.000 0.992 250 I CA -0.494 60.874 61.300 0.113 0.000 1.154 250 I CB 1.073 39.115 38.000 0.070 0.000 1.315 250 I HN 0.783 nan 8.210 nan 0.000 0.448 251 G N 4.888 113.733 108.800 0.075 0.000 3.345 251 G HA2 0.021 3.991 3.960 0.017 0.000 0.202 251 G HA3 0.021 3.991 3.960 0.017 0.000 0.202 251 G C 0.775 175.682 174.900 0.013 0.000 1.740 251 G CA 0.072 45.217 45.100 0.075 0.000 0.806 251 G HN 0.584 nan 8.290 nan 0.000 0.718 252 N N 0.982 119.623 118.700 -0.099 0.000 2.519 252 N HA -0.037 4.713 4.740 0.017 0.000 0.186 252 N C 1.394 176.486 175.510 -0.697 0.000 1.062 252 N CA 1.468 54.210 53.050 -0.514 0.000 0.910 252 N CB -0.272 37.964 38.487 -0.420 0.000 0.958 252 N HN 0.463 nan 8.380 nan 0.000 0.445 253 E N 0.684 120.692 120.200 -0.319 0.000 2.209 253 E HA -0.090 4.271 4.350 0.017 0.000 0.196 253 E C 1.849 178.311 176.600 -0.229 0.000 0.993 253 E CA 0.898 57.144 56.400 -0.256 0.000 0.819 253 E CB -0.143 29.473 29.700 -0.140 0.000 0.745 253 E HN 0.458 nan 8.360 nan 0.000 0.477 254 R N -0.292 120.108 120.500 -0.165 0.000 2.103 254 R HA -0.161 4.189 4.340 0.017 0.000 0.242 254 R C 1.950 178.163 176.300 -0.146 0.000 1.142 254 R CA 1.880 57.966 56.100 -0.024 0.000 0.960 254 R CB -0.379 30.057 30.300 0.227 0.000 0.858 254 R HN 0.412 nan 8.270 nan 0.000 0.439 255 F N -1.749 118.036 119.950 -0.275 0.000 2.717 255 F HA 0.365 4.903 4.527 0.018 0.000 0.297 255 F C 1.746 177.542 175.800 -0.007 0.000 1.113 255 F CA -0.554 57.232 58.000 -0.357 0.000 1.319 255 F CB -0.103 38.512 39.000 -0.643 0.000 1.097 255 F HN -0.324 nan 8.300 nan 0.000 0.595 256 R N 0.300 120.628 120.500 -0.286 0.000 2.092 256 R HA -0.114 4.236 4.340 0.017 0.000 0.231 256 R C 2.388 178.817 176.300 0.214 0.000 1.119 256 R CA 1.429 57.598 56.100 0.114 0.000 0.970 256 R CB -0.993 29.307 30.300 -0.001 0.000 0.864 256 R HN 0.592 nan 8.270 nan 0.000 0.440 257 C N 1.714 121.043 119.300 0.048 0.000 2.418 257 C HA -0.001 4.469 4.460 0.017 0.000 0.280 257 C C -0.499 174.506 174.990 0.024 0.000 1.223 257 C CA 0.792 59.889 59.018 0.132 0.000 1.736 257 C CB -0.998 26.757 27.740 0.025 0.000 2.056 257 C HN 0.300 nan 8.230 nan 0.000 0.459 258 P HA -0.029 nan 4.420 nan 0.000 0.233 258 P C 1.115 178.266 177.300 -0.247 0.000 1.167 258 P CA 1.428 64.203 63.100 -0.542 0.000 0.770 258 P CB -0.303 30.636 31.700 -1.268 0.000 0.837 259 E N 1.555 121.666 120.200 -0.148 0.000 2.171 259 E HA -0.178 4.183 4.350 0.017 0.000 0.197 259 E C 2.021 178.347 176.600 -0.457 0.000 0.997 259 E CA 1.476 57.713 56.400 -0.271 0.000 0.810 259 E CB -1.172 28.223 29.700 -0.509 0.000 0.738 259 E HN 0.141 nan 8.360 nan 0.000 0.467 260 A N 0.209 122.809 122.820 -0.367 0.000 2.032 260 A HA -0.170 4.160 4.320 0.017 0.000 0.221 260 A C 2.195 179.565 177.584 -0.357 0.000 1.165 260 A CA 1.356 53.138 52.037 -0.424 0.000 0.645 260 A CB -0.672 18.131 19.000 -0.328 0.000 0.807 260 A HN 0.371 nan 8.150 nan 0.000 0.453 261 L N -2.331 118.691 121.223 -0.335 0.000 2.083 261 L HA -0.155 4.195 4.340 0.017 0.000 0.209 261 L C 2.198 178.734 176.870 -0.557 0.000 1.083 261 L CA 1.288 55.857 54.840 -0.451 0.000 0.752 261 L CB -0.382 41.325 42.059 -0.588 0.000 0.899 261 L HN 0.460 nan 8.230 nan 0.000 0.433 262 F N -1.154 118.648 119.950 -0.245 0.000 2.530 262 F HA 0.066 4.604 4.527 0.018 0.000 0.292 262 F C 1.117 176.790 175.800 -0.212 0.000 1.109 262 F CA 0.221 58.115 58.000 -0.176 0.000 1.450 262 F CB 0.189 38.992 39.000 -0.328 0.000 1.114 262 F HN -0.017 nan 8.300 nan 0.000 0.560 263 Q N 0.577 120.184 119.800 -0.321 0.000 2.907 263 Q HA 0.200 4.551 4.340 0.017 0.000 0.262 263 Q C -2.131 173.624 176.000 -0.409 0.000 0.997 263 Q CA -1.582 53.959 55.803 -0.438 0.000 0.797 263 Q CB 1.208 29.425 28.738 -0.869 0.000 1.228 263 Q HN 0.034 nan 8.270 nan 0.000 0.466 264 P HA -0.205 nan 4.420 nan 0.000 0.223 264 P C 1.379 178.619 177.300 -0.101 0.000 1.144 264 P CA 1.254 64.248 63.100 -0.177 0.000 0.783 264 P CB 0.238 31.855 31.700 -0.138 0.000 0.771 265 S N -1.625 114.050 115.700 -0.041 0.000 2.442 265 S HA -0.177 4.303 4.470 0.017 0.000 0.236 265 S C 1.844 176.529 174.600 0.143 0.000 1.007 265 S CA 0.847 59.077 58.200 0.049 0.000 0.965 265 S CB -1.902 61.347 63.200 0.082 0.000 0.773 265 S HN 0.170 nan 8.310 nan 0.000 0.504 266 F N 1.339 121.178 119.950 -0.185 0.000 2.236 266 F HA 0.031 4.567 4.527 0.016 0.000 0.302 266 F C 1.608 177.180 175.800 -0.379 0.000 1.073 266 F CA 0.593 58.432 58.000 -0.268 0.000 1.336 266 F CB -0.146 38.610 39.000 -0.406 0.000 1.040 266 F HN 0.238 nan 8.300 nan 0.000 0.507 267 L N -0.533 120.599 121.223 -0.153 0.000 2.818 267 L HA 0.341 4.692 4.340 0.017 0.000 0.243 267 L C 1.359 178.183 176.870 -0.077 0.000 1.185 267 L CA 0.263 54.994 54.840 -0.181 0.000 0.988 267 L CB -0.190 41.741 42.059 -0.215 0.000 1.292 267 L HN 0.245 nan 8.230 nan 0.000 0.519 268 G N 0.875 109.651 108.800 -0.040 0.000 2.179 268 G HA2 -0.307 3.663 3.960 0.017 0.000 0.257 268 G HA3 -0.307 3.663 3.960 0.017 0.000 0.257 268 G C 0.161 175.044 174.900 -0.028 0.000 1.010 268 G CA 0.248 45.335 45.100 -0.021 0.000 0.736 268 G HN 0.331 nan 8.290 nan 0.000 0.513 269 M N -0.539 119.036 119.600 -0.042 0.000 2.318 269 M HA 0.387 4.878 4.480 0.017 0.000 0.347 269 M C 1.208 177.485 176.300 -0.039 0.000 1.175 269 M CA -0.357 54.914 55.300 -0.048 0.000 1.075 269 M CB 1.222 33.779 32.600 -0.072 0.000 1.614 269 M HN 0.164 nan 8.290 nan 0.000 0.456 270 E N 0.387 120.566 120.200 -0.035 0.000 2.442 270 E HA 0.060 4.421 4.350 0.017 0.000 0.195 270 E C -0.077 176.500 176.600 -0.038 0.000 1.030 270 E CA -0.019 56.364 56.400 -0.028 0.000 0.869 270 E CB 0.436 30.123 29.700 -0.022 0.000 0.857 270 E HN 0.590 nan 8.360 nan 0.000 0.505 271 S N 1.341 117.009 115.700 -0.053 0.000 2.563 271 S HA 0.191 4.671 4.470 0.017 0.000 0.284 271 S C 0.200 174.755 174.600 -0.075 0.000 1.331 271 S CA -0.408 57.752 58.200 -0.066 0.000 1.047 271 S CB 0.831 63.982 63.200 -0.083 0.000 0.859 271 S HN 0.307 nan 8.310 nan 0.000 0.514 272 A N 2.606 125.376 122.820 -0.082 0.000 2.445 272 A HA 0.529 4.860 4.320 0.017 0.000 0.242 272 A C 1.010 178.512 177.584 -0.136 0.000 1.075 272 A CA -0.024 51.950 52.037 -0.106 0.000 0.777 272 A CB -0.321 18.610 19.000 -0.115 0.000 1.013 272 A HN 0.920 nan 8.150 nan 0.000 0.493 273 G N -0.118 108.599 108.800 -0.138 0.000 2.684 273 G HA2 0.325 4.295 3.960 0.017 0.000 0.255 273 G HA3 0.325 4.295 3.960 0.017 0.000 0.255 273 G C 0.873 175.673 174.900 -0.167 0.000 1.219 273 G CA 0.020 45.059 45.100 -0.101 0.000 0.901 273 G HN 0.759 nan 8.290 nan 0.000 0.548 274 I N 0.491 120.958 120.570 -0.172 0.000 2.361 274 I HA -0.176 4.004 4.170 0.017 0.000 0.251 274 I C 2.694 178.790 176.117 -0.035 0.000 1.133 274 I CA 1.719 62.916 61.300 -0.172 0.000 1.413 274 I CB -0.346 37.476 38.000 -0.298 0.000 1.073 274 I HN 0.688 nan 8.210 nan 0.000 0.424 275 H N -0.156 118.901 119.070 -0.022 0.000 2.353 275 H HA -0.102 4.464 4.556 0.017 0.000 0.300 275 H C 1.804 177.196 175.328 0.107 0.000 1.090 275 H CA 1.753 57.869 56.048 0.113 0.000 1.327 275 H CB -0.981 28.916 29.762 0.226 0.000 1.383 275 H HN 0.450 nan 8.280 nan 0.000 0.508 276 E N 0.374 120.207 120.200 -0.611 0.000 2.106 276 E HA -0.083 4.278 4.350 0.017 0.000 0.192 276 E C 2.111 178.668 176.600 -0.073 0.000 0.984 276 E CA 1.471 57.690 56.400 -0.301 0.000 0.806 276 E CB 0.116 29.577 29.700 -0.399 0.000 0.750 276 E HN 0.549 nan 8.360 nan 0.000 0.458 277 T N 0.458 114.943 114.554 -0.115 0.000 2.746 277 T HA -0.141 4.219 4.350 0.017 0.000 0.267 277 T C 1.990 176.670 174.700 -0.035 0.000 1.039 277 T CA 1.682 63.739 62.100 -0.072 0.000 1.142 277 T CB -0.420 68.390 68.868 -0.097 0.000 0.866 277 T HN 0.163 nan 8.240 nan 0.000 0.444 278 T N 1.035 115.586 114.554 -0.005 0.000 2.708 278 T HA -0.111 4.249 4.350 0.017 0.000 0.266 278 T C 1.627 176.338 174.700 0.017 0.000 1.037 278 T CA 1.326 63.434 62.100 0.013 0.000 1.146 278 T CB -0.583 68.321 68.868 0.059 0.000 0.865 278 T HN 0.459 nan 8.240 nan 0.000 0.435 279 Y N 3.009 123.292 120.300 -0.028 0.000 2.114 279 Y HA -0.240 4.320 4.550 0.017 0.000 0.282 279 Y C 2.208 178.081 175.900 -0.044 0.000 1.165 279 Y CA 1.479 59.574 58.100 -0.010 0.000 1.148 279 Y CB -0.595 37.891 38.460 0.043 0.000 0.972 279 Y HN 0.121 nan 8.280 nan 0.000 0.504 280 N N -0.266 118.388 118.700 -0.077 0.000 2.120 280 N HA -0.173 4.577 4.740 0.017 0.000 0.188 280 N C 2.048 177.447 175.510 -0.185 0.000 1.024 280 N CA 1.582 54.539 53.050 -0.154 0.000 0.852 280 N CB -0.644 37.819 38.487 -0.038 0.000 1.003 280 N HN 0.327 nan 8.380 nan 0.000 0.424 281 S N 1.016 116.628 115.700 -0.146 0.000 2.356 281 S HA 0.027 4.508 4.470 0.017 0.000 0.223 281 S C 2.086 176.568 174.600 -0.196 0.000 1.032 281 S CA 0.566 58.680 58.200 -0.142 0.000 1.005 281 S CB -0.170 62.965 63.200 -0.108 0.000 0.867 281 S HN 0.263 nan 8.310 nan 0.000 0.449 282 I N 1.326 121.737 120.570 -0.266 0.000 2.208 282 I HA -0.201 3.979 4.170 0.017 0.000 0.245 282 I C 2.107 178.030 176.117 -0.323 0.000 1.097 282 I CA 1.016 62.108 61.300 -0.347 0.000 1.363 282 I CB -0.274 37.388 38.000 -0.563 0.000 1.051 282 I HN 0.296 nan 8.210 nan 0.000 0.413 283 M N 0.057 119.419 119.600 -0.396 0.000 2.476 283 M HA -0.107 4.384 4.480 0.017 0.000 0.262 283 M C 1.879 178.081 176.300 -0.164 0.000 1.079 283 M CA 1.369 56.480 55.300 -0.316 0.000 1.104 283 M CB -0.892 31.427 32.600 -0.470 0.000 1.409 283 M HN 0.173 nan 8.290 nan 0.000 0.467 284 K N -0.729 119.591 120.400 -0.134 0.000 2.418 284 K HA 0.045 4.376 4.320 0.017 0.000 0.195 284 K C 0.450 177.063 176.600 0.022 0.000 1.035 284 K CA 0.021 56.284 56.287 -0.040 0.000 1.003 284 K CB 0.197 32.678 32.500 -0.031 0.000 0.793 284 K HN 0.281 nan 8.250 nan 0.000 0.494 285 C N 1.552 120.827 119.300 -0.041 0.000 2.382 285 C HA 0.143 4.613 4.460 0.017 0.000 0.363 285 C C 0.453 175.429 174.990 -0.023 0.000 1.213 285 C CA -1.486 57.532 59.018 -0.001 0.000 2.363 285 C CB 0.765 28.460 27.740 -0.076 0.000 2.397 285 C HN 0.416 nan 8.230 nan 0.000 0.573 286 D N 1.017 121.402 120.400 -0.025 0.000 2.658 286 D HA -0.089 4.561 4.640 0.017 0.000 0.230 286 D C 1.074 177.334 176.300 -0.067 0.000 1.118 286 D CA 0.462 54.425 54.000 -0.063 0.000 0.848 286 D CB 0.754 41.489 40.800 -0.109 0.000 1.160 286 D HN 0.418 nan 8.370 nan 0.000 0.497 287 V N 4.126 124.015 119.914 -0.041 0.000 2.439 287 V HA -0.281 3.849 4.120 0.017 0.000 0.253 287 V C 1.341 177.427 176.094 -0.013 0.000 1.074 287 V CA 2.326 64.616 62.300 -0.017 0.000 1.076 287 V CB -0.246 31.577 31.823 -0.001 0.000 0.664 287 V HN 0.568 nan 8.190 nan 0.000 0.461 288 D N -0.085 120.293 120.400 -0.037 0.000 2.310 288 D HA -0.047 4.604 4.640 0.017 0.000 0.212 288 D C 1.681 177.955 176.300 -0.044 0.000 0.965 288 D CA 1.690 55.671 54.000 -0.031 0.000 0.879 288 D CB -0.071 40.704 40.800 -0.043 0.000 0.921 288 D HN 0.795 nan 8.370 nan 0.000 0.510 289 I N -3.006 117.507 120.570 -0.096 0.000 4.057 289 I HA 0.215 4.395 4.170 0.017 0.000 0.334 289 I C 1.697 177.811 176.117 -0.006 0.000 1.308 289 I CA -0.253 60.996 61.300 -0.086 0.000 1.125 289 I CB 0.311 38.122 38.000 -0.315 0.000 1.034 289 I HN -0.298 nan 8.210 nan 0.000 0.401 290 R N 1.905 122.403 120.500 -0.004 0.000 2.096 290 R HA -0.119 4.231 4.340 0.017 0.000 0.235 290 R C 2.197 178.575 176.300 0.130 0.000 1.127 290 R CA 1.538 57.632 56.100 -0.010 0.000 0.968 290 R CB -0.339 29.969 30.300 0.012 0.000 0.861 290 R HN 0.406 nan 8.270 nan 0.000 0.440 291 K N 0.996 121.510 120.400 0.189 0.000 2.044 291 K HA -0.208 4.122 4.320 0.017 0.000 0.210 291 K C 1.146 177.859 176.600 0.189 0.000 1.049 291 K CA 2.038 58.460 56.287 0.225 0.000 0.927 291 K CB -0.004 32.580 32.500 0.141 0.000 0.713 291 K HN 0.068 nan 8.250 nan 0.000 0.443 292 D N 0.550 121.034 120.400 0.140 0.000 2.219 292 D HA -0.099 4.552 4.640 0.017 0.000 0.205 292 D C 1.951 178.314 176.300 0.105 0.000 0.970 292 D CA 0.790 54.868 54.000 0.130 0.000 0.851 292 D CB 0.039 40.938 40.800 0.165 0.000 0.943 292 D HN 0.279 nan 8.370 nan 0.000 0.488 293 L N -0.546 120.712 121.223 0.058 0.000 2.049 293 L HA -0.138 4.212 4.340 0.017 0.000 0.203 293 L C 2.323 179.199 176.870 0.011 0.000 1.074 293 L CA 0.796 55.626 54.840 -0.017 0.000 0.749 293 L CB -0.636 41.341 42.059 -0.136 0.000 0.907 293 L HN -0.015 nan 8.230 nan 0.000 0.439 294 Y N 0.771 121.104 120.300 0.055 0.000 2.241 294 Y HA -0.177 4.383 4.550 0.017 0.000 0.286 294 Y C 2.455 178.389 175.900 0.058 0.000 1.166 294 Y CA 1.379 59.517 58.100 0.063 0.000 1.203 294 Y CB -0.908 37.593 38.460 0.067 0.000 0.977 294 Y HN 0.136 nan 8.280 nan 0.000 0.529 295 G N -1.202 107.727 108.800 0.214 0.000 2.985 295 G HA2 -0.049 3.921 3.960 0.017 0.000 0.209 295 G HA3 -0.049 3.921 3.960 0.017 0.000 0.209 295 G C 0.448 175.409 174.900 0.102 0.000 1.165 295 G CA 0.016 45.200 45.100 0.139 0.000 0.776 295 G HN 0.257 nan 8.290 nan 0.000 0.541 296 N N 0.607 119.364 118.700 0.096 0.000 2.673 296 N HA 0.123 4.874 4.740 0.017 0.000 0.265 296 N C -1.076 174.467 175.510 0.055 0.000 1.709 296 N CA -0.122 52.968 53.050 0.067 0.000 0.792 296 N CB 1.987 40.509 38.487 0.057 0.000 1.286 296 N HN -0.120 nan 8.380 nan 0.000 0.506 297 V N 1.559 121.514 119.914 0.068 0.000 2.368 297 V HA 0.283 4.414 4.120 0.017 0.000 0.266 297 V C 0.460 176.584 176.094 0.051 0.000 1.045 297 V CA -0.449 61.887 62.300 0.059 0.000 0.899 297 V CB 1.352 33.227 31.823 0.088 0.000 1.006 297 V HN 0.009 nan 8.190 nan 0.000 0.470 298 V N 7.067 127.001 119.914 0.033 0.000 2.370 298 V HA 0.409 4.539 4.120 0.017 0.000 0.283 298 V C 0.098 176.207 176.094 0.025 0.000 1.023 298 V CA -0.504 61.812 62.300 0.028 0.000 0.857 298 V CB 1.556 33.387 31.823 0.013 0.000 0.985 298 V HN 0.620 nan 8.190 nan 0.000 0.443 299 L N 4.103 125.347 121.223 0.034 0.000 2.326 299 L HA 0.645 4.995 4.340 0.017 0.000 0.278 299 L C 0.314 177.194 176.870 0.017 0.000 1.092 299 L CA 0.244 55.103 54.840 0.032 0.000 0.810 299 L CB 1.519 43.608 42.059 0.050 0.000 1.153 299 L HN 0.702 nan 8.230 nan 0.000 0.439 300 S N 1.565 117.269 115.700 0.007 0.000 2.540 300 S HA 0.883 5.363 4.470 0.017 0.000 0.275 300 S C -0.492 174.098 174.600 -0.018 0.000 1.123 300 S CA 0.220 58.416 58.200 -0.006 0.000 0.907 300 S CB 1.874 65.070 63.200 -0.007 0.000 1.081 300 S HN 1.128 nan 8.310 nan 0.000 0.476 301 G N 1.772 110.546 108.800 -0.043 0.000 2.629 301 G HA2 0.187 4.157 3.960 0.017 0.000 0.686 301 G HA3 0.187 4.157 3.960 0.017 0.000 0.686 301 G C 0.702 175.544 174.900 -0.098 0.000 1.232 301 G CA -0.051 45.010 45.100 -0.065 0.000 0.803 301 G HN 1.522 nan 8.290 nan 0.000 0.638 302 G N -0.847 107.875 108.800 -0.131 0.000 2.450 302 G HA2 0.015 3.985 3.960 0.017 0.000 0.220 302 G HA3 0.015 3.985 3.960 0.017 0.000 0.220 302 G C 1.698 176.507 174.900 -0.153 0.000 1.130 302 G CA 2.325 47.325 45.100 -0.167 0.000 0.760 302 G HN 1.318 nan 8.290 nan 0.000 0.557 303 T N 0.667 115.176 114.554 -0.075 0.000 3.118 303 T HA -0.014 4.346 4.350 0.017 0.000 0.260 303 T C 2.444 177.203 174.700 0.098 0.000 1.139 303 T CA 1.477 63.581 62.100 0.006 0.000 1.085 303 T CB -0.190 68.722 68.868 0.073 0.000 0.934 303 T HN 0.548 nan 8.240 nan 0.000 0.518 304 T N -0.536 114.037 114.554 0.031 0.000 3.169 304 T HA 0.163 4.524 4.350 0.017 0.000 0.250 304 T C 1.587 176.320 174.700 0.055 0.000 1.111 304 T CA -0.031 62.120 62.100 0.086 0.000 1.010 304 T CB -0.302 68.595 68.868 0.048 0.000 0.984 304 T HN 0.081 nan 8.240 nan 0.000 0.537 305 M N 0.700 120.246 119.600 -0.090 0.000 2.618 305 M HA 0.332 4.822 4.480 0.017 0.000 0.240 305 M C -0.233 175.997 176.300 -0.117 0.000 1.123 305 M CA -0.450 54.769 55.300 -0.135 0.000 1.060 305 M CB -1.155 31.315 32.600 -0.216 0.000 1.535 305 M HN 0.285 nan 8.290 nan 0.000 0.507 306 F N 2.176 122.161 119.950 0.059 0.000 2.578 306 F HA 0.094 4.631 4.527 0.016 0.000 0.381 306 F C -1.547 174.321 175.800 0.113 0.000 1.069 306 F CA -1.561 56.497 58.000 0.097 0.000 1.231 306 F CB -0.523 38.549 39.000 0.120 0.000 1.086 306 F HN -0.008 nan 8.300 nan 0.000 0.564 307 P HA 0.101 nan 4.420 nan 0.000 0.266 307 P C 0.750 178.206 177.300 0.260 0.000 1.195 307 P CA 1.066 64.296 63.100 0.217 0.000 0.768 307 P CB 0.648 32.457 31.700 0.182 0.000 0.838 308 G N 2.483 111.390 108.800 0.178 0.000 2.225 308 G HA2 -0.343 3.627 3.960 0.017 0.000 0.254 308 G HA3 -0.343 3.627 3.960 0.017 0.000 0.254 308 G C 0.953 175.938 174.900 0.141 0.000 0.988 308 G CA 0.238 45.431 45.100 0.155 0.000 0.625 308 G HN 0.560 nan 8.290 nan 0.000 0.527 309 I N 1.070 121.760 120.570 0.200 0.000 2.286 309 I HA 0.081 4.262 4.170 0.017 0.000 0.248 309 I C 2.894 179.121 176.117 0.184 0.000 1.115 309 I CA 2.187 63.628 61.300 0.236 0.000 1.392 309 I CB -0.202 37.980 38.000 0.303 0.000 1.065 309 I HN 0.374 nan 8.210 nan 0.000 0.418 310 A N 0.200 123.101 122.820 0.135 0.000 1.898 310 A HA -0.220 4.110 4.320 0.017 0.000 0.216 310 A C 1.920 179.550 177.584 0.077 0.000 1.181 310 A CA 1.887 53.988 52.037 0.106 0.000 0.620 310 A CB -0.671 18.379 19.000 0.084 0.000 0.819 310 A HN 0.419 nan 8.150 nan 0.000 0.442 311 D N -0.581 119.852 120.400 0.055 0.000 2.123 311 D HA -0.170 4.480 4.640 0.017 0.000 0.196 311 D C 2.098 178.390 176.300 -0.013 0.000 0.992 311 D CA 1.622 55.635 54.000 0.021 0.000 0.833 311 D CB -0.242 40.566 40.800 0.012 0.000 0.954 311 D HN 0.379 nan 8.370 nan 0.000 0.455 312 R N 0.113 120.587 120.500 -0.042 0.000 2.075 312 R HA -0.002 4.348 4.340 0.017 0.000 0.232 312 R C 2.149 178.388 176.300 -0.103 0.000 1.126 312 R CA 0.942 56.931 56.100 -0.184 0.000 0.963 312 R CB -0.404 29.640 30.300 -0.426 0.000 0.858 312 R HN 0.040 nan 8.270 nan 0.000 0.435 313 M N 0.466 120.118 119.600 0.086 0.000 2.108 313 M HA -0.147 4.344 4.480 0.017 0.000 0.261 313 M C 1.961 178.331 176.300 0.117 0.000 1.066 313 M CA 1.871 57.284 55.300 0.189 0.000 1.107 313 M CB -1.263 31.467 32.600 0.216 0.000 1.356 313 M HN 0.286 nan 8.290 nan 0.000 0.406 314 N N 0.509 119.253 118.700 0.074 0.000 2.084 314 N HA -0.192 4.559 4.740 0.017 0.000 0.190 314 N C 1.725 177.253 175.510 0.030 0.000 1.030 314 N CA 1.557 54.642 53.050 0.059 0.000 0.849 314 N CB -0.018 38.495 38.487 0.042 0.000 1.012 314 N HN 0.283 nan 8.380 nan 0.000 0.423 315 K N 0.267 120.662 120.400 -0.009 0.000 2.032 315 K HA -0.171 4.160 4.320 0.017 0.000 0.209 315 K C 1.503 178.085 176.600 -0.030 0.000 1.048 315 K CA 1.352 57.616 56.287 -0.038 0.000 0.927 315 K CB 0.006 32.456 32.500 -0.082 0.000 0.712 315 K HN 0.233 nan 8.250 nan 0.000 0.441 316 E N 0.695 120.877 120.200 -0.030 0.000 2.072 316 E HA -0.163 4.198 4.350 0.017 0.000 0.190 316 E C 2.042 178.703 176.600 0.102 0.000 0.982 316 E CA 0.655 57.059 56.400 0.007 0.000 0.803 316 E CB -0.240 29.433 29.700 -0.044 0.000 0.755 316 E HN 0.225 nan 8.360 nan 0.000 0.453 317 L N 1.268 122.574 121.223 0.139 0.000 2.093 317 L HA -0.082 4.268 4.340 0.017 0.000 0.208 317 L C 2.170 179.093 176.870 0.088 0.000 1.085 317 L CA 1.653 56.598 54.840 0.175 0.000 0.755 317 L CB -0.844 41.361 42.059 0.243 0.000 0.904 317 L HN 0.037 nan 8.230 nan 0.000 0.435 318 T N -0.361 114.217 114.554 0.040 0.000 2.759 318 T HA -0.191 4.169 4.350 0.017 0.000 0.269 318 T C 1.857 176.536 174.700 -0.035 0.000 1.042 318 T CA 1.327 63.419 62.100 -0.014 0.000 1.140 318 T CB -0.394 68.466 68.868 -0.013 0.000 0.864 318 T HN 0.497 nan 8.240 nan 0.000 0.455 319 A N 0.618 123.422 122.820 -0.026 0.000 1.968 319 A HA 0.144 4.475 4.320 0.017 0.000 0.217 319 A C 2.222 179.758 177.584 -0.079 0.000 1.169 319 A CA 0.916 52.927 52.037 -0.043 0.000 0.638 319 A CB -0.540 18.441 19.000 -0.032 0.000 0.812 319 A HN 0.473 nan 8.150 nan 0.000 0.446 320 L N -0.931 120.229 121.223 -0.106 0.000 2.162 320 L HA 0.130 4.480 4.340 0.017 0.000 0.205 320 L C 1.618 178.362 176.870 -0.209 0.000 1.086 320 L CA 0.331 55.000 54.840 -0.285 0.000 0.778 320 L CB -0.349 41.425 42.059 -0.475 0.000 0.928 320 L HN 0.382 nan 8.230 nan 0.000 0.446 321 A N -0.102 122.675 122.820 -0.072 0.000 2.304 321 A HA 0.484 4.814 4.320 0.017 0.000 0.271 321 A C -2.227 175.288 177.584 -0.116 0.000 1.091 321 A CA -1.233 50.740 52.037 -0.106 0.000 0.812 321 A CB -0.330 18.378 19.000 -0.487 0.000 1.056 321 A HN -0.061 nan 8.150 nan 0.000 0.489 322 P HA 0.045 nan 4.420 nan 0.000 0.267 322 P C 0.944 178.187 177.300 -0.094 0.000 1.200 322 P CA 0.498 63.556 63.100 -0.070 0.000 0.772 322 P CB 0.685 32.358 31.700 -0.046 0.000 0.855 323 S N 0.346 116.010 115.700 -0.060 0.000 2.442 323 S HA -0.138 4.342 4.470 0.017 0.000 0.236 323 S C 1.380 175.948 174.600 -0.053 0.000 1.007 323 S CA 1.603 59.770 58.200 -0.054 0.000 0.965 323 S CB -1.374 61.805 63.200 -0.035 0.000 0.773 323 S HN 0.594 nan 8.310 nan 0.000 0.504 324 T N -1.678 112.845 114.554 -0.051 0.000 3.107 324 T HA 0.356 4.716 4.350 0.017 0.000 0.249 324 T C 0.386 175.055 174.700 -0.052 0.000 1.096 324 T CA -0.328 61.749 62.100 -0.038 0.000 1.012 324 T CB -0.406 68.448 68.868 -0.022 0.000 0.977 324 T HN 0.329 nan 8.240 nan 0.000 0.527 325 M N 2.935 122.474 119.600 -0.101 0.000 2.188 325 M HA 0.316 4.807 4.480 0.017 0.000 0.354 325 M C -0.019 176.217 176.300 -0.106 0.000 1.342 325 M CA -0.885 54.328 55.300 -0.146 0.000 1.117 325 M CB 0.591 32.972 32.600 -0.365 0.000 1.670 325 M HN 0.048 nan 8.290 nan 0.000 0.466 326 K N 5.878 126.256 120.400 -0.038 0.000 2.312 326 K HA 0.297 4.628 4.320 0.017 0.000 0.287 326 K C -1.228 175.390 176.600 0.030 0.000 1.062 326 K CA -0.406 55.882 56.287 0.000 0.000 0.934 326 K CB 0.383 32.899 32.500 0.026 0.000 1.027 326 K HN 0.662 nan 8.250 nan 0.000 0.478 327 I N 4.443 125.031 120.570 0.030 0.000 2.359 327 I HA 0.270 4.451 4.170 0.017 0.000 0.294 327 I C -0.206 175.960 176.117 0.081 0.000 0.987 327 I CA -0.435 60.916 61.300 0.085 0.000 1.225 327 I CB 1.243 39.287 38.000 0.072 0.000 1.366 327 I HN 0.648 nan 8.210 nan 0.000 0.466 328 K N 6.755 127.216 120.400 0.102 0.000 2.541 328 K HA 0.518 4.848 4.320 0.017 0.000 0.250 328 K C -1.392 175.259 176.600 0.085 0.000 0.950 328 K CA -0.563 55.772 56.287 0.080 0.000 0.805 328 K CB 1.572 34.113 32.500 0.069 0.000 1.166 328 K HN 0.352 nan 8.250 nan 0.000 0.430 329 I N 5.800 126.416 120.570 0.076 0.000 2.336 329 I HA 0.316 4.496 4.170 0.017 0.000 0.292 329 I C -0.153 176.002 176.117 0.063 0.000 0.991 329 I CA -0.841 60.505 61.300 0.077 0.000 1.227 329 I CB 1.004 39.054 38.000 0.083 0.000 1.366 329 I HN 0.556 nan 8.210 nan 0.000 0.466 330 I N 5.576 126.181 120.570 0.058 0.000 2.330 330 I HA 0.496 4.676 4.170 0.017 0.000 0.289 330 I C 0.334 176.479 176.117 0.047 0.000 1.001 330 I CA -0.028 61.301 61.300 0.048 0.000 1.193 330 I CB 1.679 39.705 38.000 0.043 0.000 1.345 330 I HN 0.684 nan 8.210 nan 0.000 0.461 331 A N 7.741 130.589 122.820 0.046 0.000 3.030 331 A HA 0.690 5.020 4.320 0.017 0.000 0.335 331 A C -2.630 174.977 177.584 0.039 0.000 1.089 331 A CA -1.314 50.750 52.037 0.046 0.000 0.807 331 A CB -0.281 18.754 19.000 0.058 0.000 1.099 331 A HN 0.369 nan 8.150 nan 0.000 0.474 332 P HA 0.223 nan 4.420 nan 0.000 0.268 332 P C -2.030 175.290 177.300 0.032 0.000 1.205 332 P CA -1.073 62.049 63.100 0.036 0.000 0.771 332 P CB 0.628 32.352 31.700 0.039 0.000 0.858 333 P HA -0.185 nan 4.420 nan 0.000 0.218 333 P C 1.030 178.350 177.300 0.033 0.000 1.148 333 P CA 1.385 64.503 63.100 0.030 0.000 0.822 333 P CB -0.145 31.575 31.700 0.034 0.000 0.784 334 E N 0.876 121.109 120.200 0.054 0.000 2.463 334 E HA -0.103 4.258 4.350 0.017 0.000 0.191 334 E C 1.361 177.996 176.600 0.058 0.000 1.083 334 E CA 0.117 56.570 56.400 0.089 0.000 0.872 334 E CB -0.670 29.105 29.700 0.124 0.000 0.966 334 E HN 0.384 nan 8.360 nan 0.000 0.491 335 R N 1.048 121.552 120.500 0.006 0.000 2.285 335 R HA -0.006 4.344 4.340 0.017 0.000 0.213 335 R C 1.914 178.161 176.300 -0.088 0.000 1.068 335 R CA 0.853 56.945 56.100 -0.014 0.000 1.004 335 R CB -0.407 29.889 30.300 -0.007 0.000 0.873 335 R HN 0.003 nan 8.270 nan 0.000 0.467 336 K N 0.290 120.561 120.400 -0.215 0.000 2.209 336 K HA -0.132 4.198 4.320 0.017 0.000 0.204 336 K C 0.258 176.534 176.600 -0.539 0.000 1.048 336 K CA 1.220 57.236 56.287 -0.452 0.000 0.940 336 K CB 0.104 32.182 32.500 -0.703 0.000 0.729 336 K HN 0.285 nan 8.250 nan 0.000 0.451 337 Y N -0.656 119.666 120.300 0.037 0.000 2.612 337 Y HA 0.130 4.690 4.550 0.016 0.000 0.250 337 Y C 1.824 177.807 175.900 0.138 0.000 1.175 337 Y CA -0.179 57.973 58.100 0.087 0.000 1.205 337 Y CB 0.250 38.750 38.460 0.066 0.000 1.201 337 Y HN 0.085 nan 8.280 nan 0.000 0.532 338 S N -1.309 114.492 115.700 0.168 0.000 2.383 338 S HA -0.178 4.302 4.470 0.017 0.000 0.229 338 S C 1.937 176.606 174.600 0.115 0.000 1.030 338 S CA 1.537 59.814 58.200 0.128 0.000 1.002 338 S CB -1.038 62.199 63.200 0.061 0.000 0.829 338 S HN 0.185 nan 8.310 nan 0.000 0.467 339 V N 0.414 120.393 119.914 0.109 0.000 2.261 339 V HA -0.162 3.968 4.120 0.017 0.000 0.246 339 V C 2.189 178.337 176.094 0.089 0.000 1.047 339 V CA 2.021 64.362 62.300 0.069 0.000 1.015 339 V CB -1.137 30.726 31.823 0.067 0.000 0.642 339 V HN 0.715 nan 8.190 nan 0.000 0.446 340 W N 0.516 121.847 121.300 0.052 0.000 2.335 340 W HA -0.216 4.454 4.660 0.017 0.000 0.311 340 W C 2.262 178.795 176.519 0.024 0.000 1.213 340 W CA 2.089 59.459 57.345 0.041 0.000 1.274 340 W CB -0.232 29.266 29.460 0.064 0.000 1.148 340 W HN 0.187 nan 8.180 nan 0.000 0.498 341 I N 0.316 121.067 120.570 0.303 0.000 2.226 341 I HA -0.232 3.949 4.170 0.017 0.000 0.245 341 I C 2.682 178.748 176.117 -0.086 0.000 1.100 341 I CA 1.584 62.974 61.300 0.151 0.000 1.374 341 I CB -1.328 36.810 38.000 0.230 0.000 1.057 341 I HN 0.171 nan 8.210 nan 0.000 0.413 342 G N 0.539 109.308 108.800 -0.052 0.000 2.440 342 G HA2 -0.212 3.758 3.960 0.017 0.000 0.218 342 G HA3 -0.212 3.758 3.960 0.017 0.000 0.218 342 G C 1.735 176.521 174.900 -0.191 0.000 1.154 342 G CA 0.887 45.945 45.100 -0.070 0.000 0.767 342 G HN 0.504 nan 8.290 nan 0.000 0.552 343 G N 0.289 108.911 108.800 -0.297 0.000 2.418 343 G HA2 -0.206 3.764 3.960 0.017 0.000 0.217 343 G HA3 -0.206 3.764 3.960 0.017 0.000 0.217 343 G C 2.091 176.669 174.900 -0.536 0.000 1.158 343 G CA 1.599 46.447 45.100 -0.420 0.000 0.771 343 G HN 0.512 nan 8.290 nan 0.000 0.545 344 S N 0.107 115.378 115.700 -0.715 0.000 2.368 344 S HA -0.069 4.411 4.470 0.017 0.000 0.225 344 S C 2.407 176.815 174.600 -0.320 0.000 1.030 344 S CA 1.185 59.018 58.200 -0.612 0.000 0.999 344 S CB -0.265 62.483 63.200 -0.754 0.000 0.844 344 S HN 0.382 nan 8.310 nan 0.000 0.459 345 I N 0.847 121.259 120.570 -0.263 0.000 2.163 345 I HA -0.123 4.058 4.170 0.017 0.000 0.240 345 I C 2.364 178.313 176.117 -0.280 0.000 1.081 345 I CA 0.934 62.115 61.300 -0.197 0.000 1.353 345 I CB -0.429 37.485 38.000 -0.144 0.000 1.054 345 I HN 0.321 nan 8.210 nan 0.000 0.407 346 L N 1.463 122.461 121.223 -0.376 0.000 2.012 346 L HA -0.188 4.163 4.340 0.017 0.000 0.210 346 L C 2.472 178.842 176.870 -0.834 0.000 1.073 346 L CA 2.272 56.759 54.840 -0.588 0.000 0.748 346 L CB -0.759 40.909 42.059 -0.652 0.000 0.891 346 L HN 0.204 nan 8.230 nan 0.000 0.431 347 A N -1.980 120.402 122.820 -0.729 0.000 2.121 347 A HA -0.090 4.240 4.320 0.017 0.000 0.218 347 A C 2.281 179.792 177.584 -0.122 0.000 1.154 347 A CA 1.573 53.293 52.037 -0.528 0.000 0.679 347 A CB -0.601 18.268 19.000 -0.218 0.000 0.795 347 A HN 0.537 nan 8.150 nan 0.000 0.458 348 S N -0.475 115.139 115.700 -0.144 0.000 2.501 348 S HA 0.235 4.715 4.470 0.017 0.000 0.220 348 S C 0.620 175.210 174.600 -0.017 0.000 0.997 348 S CA -0.267 57.915 58.200 -0.031 0.000 0.919 348 S CB -0.248 62.926 63.200 -0.043 0.000 0.778 348 S HN 0.487 nan 8.310 nan 0.000 0.523 349 L N 2.452 123.634 121.223 -0.069 0.000 2.456 349 L HA 0.082 4.432 4.340 0.017 0.000 0.272 349 L C 1.775 178.662 176.870 0.029 0.000 1.189 349 L CA -0.339 54.477 54.840 -0.041 0.000 0.846 349 L CB 0.413 42.420 42.059 -0.086 0.000 1.111 349 L HN 0.274 nan 8.230 nan 0.000 0.475 350 S N -0.364 115.346 115.700 0.017 0.000 2.419 350 S HA -0.183 4.298 4.470 0.017 0.000 0.235 350 S C 1.525 176.148 174.600 0.039 0.000 1.019 350 S CA 1.426 59.647 58.200 0.034 0.000 0.982 350 S CB -0.662 62.547 63.200 0.015 0.000 0.789 350 S HN 0.883 nan 8.310 nan 0.000 0.490 351 T N -2.503 112.064 114.554 0.022 0.000 3.088 351 T HA 0.224 4.585 4.350 0.017 0.000 0.259 351 T C 1.162 175.855 174.700 -0.012 0.000 1.122 351 T CA -0.029 62.072 62.100 0.001 0.000 1.095 351 T CB -0.592 68.263 68.868 -0.021 0.000 0.930 351 T HN 0.297 nan 8.240 nan 0.000 0.508 352 F N 2.942 122.793 119.950 -0.164 0.000 2.502 352 F HA 0.058 4.596 4.527 0.017 0.000 0.298 352 F C 2.580 178.244 175.800 -0.226 0.000 1.111 352 F CA 0.423 58.225 58.000 -0.331 0.000 1.445 352 F CB -0.259 38.447 39.000 -0.490 0.000 1.081 352 F HN 0.297 nan 8.300 nan 0.000 0.558 353 Q N -0.954 118.906 119.800 0.100 0.000 2.291 353 Q HA -0.196 4.154 4.340 0.017 0.000 0.206 353 Q C 1.044 177.112 176.000 0.113 0.000 0.976 353 Q CA 1.135 57.102 55.803 0.272 0.000 0.875 353 Q CB -0.497 28.363 28.738 0.203 0.000 0.927 353 Q HN 0.378 nan 8.270 nan 0.000 0.450 354 Q N -0.363 119.397 119.800 -0.066 0.000 2.220 354 Q HA 0.257 4.607 4.340 0.017 0.000 0.205 354 Q C 1.244 177.129 176.000 -0.192 0.000 0.865 354 Q CA 0.225 55.984 55.803 -0.073 0.000 0.960 354 Q CB 0.506 29.220 28.738 -0.041 0.000 1.097 354 Q HN 0.571 nan 8.270 nan 0.000 0.493 355 M N -1.743 117.551 119.600 -0.511 0.000 2.657 355 M HA 0.089 4.580 4.480 0.017 0.000 0.262 355 M C 0.122 176.098 176.300 -0.540 0.000 1.213 355 M CA 0.288 55.122 55.300 -0.777 0.000 1.182 355 M CB 0.189 31.629 32.600 -1.933 0.000 1.303 355 M HN 0.046 nan 8.290 nan 0.000 0.501 356 W N 1.887 122.905 121.300 -0.470 0.000 2.160 356 W HA 0.145 4.815 4.660 0.016 0.000 0.352 356 W C -0.064 176.505 176.519 0.082 0.000 1.288 356 W CA -0.451 56.846 57.345 -0.081 0.000 1.279 356 W CB 0.091 29.535 29.460 -0.025 0.000 1.181 356 W HN 0.001 nan 8.180 nan 0.000 0.593 357 I N 3.140 124.011 120.570 0.500 0.000 2.396 357 I HA 0.061 4.241 4.170 0.017 0.000 0.289 357 I C 0.694 177.063 176.117 0.420 0.000 1.056 357 I CA -0.278 61.252 61.300 0.385 0.000 1.365 357 I CB 0.222 38.477 38.000 0.426 0.000 1.407 357 I HN 0.344 nan 8.210 nan 0.000 0.509 358 S N 4.927 120.760 115.700 0.222 0.000 2.672 358 S HA 0.285 4.765 4.470 0.017 0.000 0.276 358 S C 0.885 175.476 174.600 -0.014 0.000 1.207 358 S CA -0.797 57.495 58.200 0.153 0.000 1.002 358 S CB 1.955 65.200 63.200 0.075 0.000 0.998 358 S HN 0.623 nan 8.310 nan 0.000 0.542 359 K N 1.031 121.452 120.400 0.036 0.000 2.063 359 K HA -0.162 4.168 4.320 0.017 0.000 0.208 359 K C 1.984 178.500 176.600 -0.140 0.000 1.048 359 K CA 2.142 58.344 56.287 -0.142 0.000 0.928 359 K CB -0.667 31.880 32.500 0.078 0.000 0.713 359 K HN 0.840 nan 8.250 nan 0.000 0.442 360 E N 0.424 120.588 120.200 -0.060 0.000 2.058 360 E HA -0.251 4.109 4.350 0.017 0.000 0.194 360 E C 1.697 178.250 176.600 -0.078 0.000 0.997 360 E CA 1.671 58.039 56.400 -0.052 0.000 0.801 360 E CB -0.070 29.615 29.700 -0.025 0.000 0.746 360 E HN 0.497 nan 8.360 nan 0.000 0.450 361 E N -0.566 119.589 120.200 -0.075 0.000 2.077 361 E HA -0.226 4.135 4.350 0.017 0.000 0.193 361 E C 1.940 178.456 176.600 -0.141 0.000 0.989 361 E CA 1.321 57.674 56.400 -0.077 0.000 0.800 361 E CB -0.298 29.388 29.700 -0.023 0.000 0.746 361 E HN 0.384 nan 8.360 nan 0.000 0.452 362 Y N 2.169 122.228 120.300 -0.401 0.000 2.181 362 Y HA -0.230 4.330 4.550 0.018 0.000 0.288 362 Y C 1.732 177.457 175.900 -0.293 0.000 1.146 362 Y CA 1.730 59.535 58.100 -0.491 0.000 1.164 362 Y CB -0.030 37.736 38.460 -1.158 0.000 0.982 362 Y HN -0.046 nan 8.280 nan 0.000 0.515 363 D N 0.131 120.409 120.400 -0.202 0.000 2.149 363 D HA -0.207 4.444 4.640 0.017 0.000 0.198 363 D C 2.032 178.212 176.300 -0.200 0.000 0.990 363 D CA 1.708 55.605 54.000 -0.171 0.000 0.839 363 D CB -0.261 40.501 40.800 -0.064 0.000 0.948 363 D HN 0.636 nan 8.370 nan 0.000 0.460 364 E N -0.049 120.050 120.200 -0.168 0.000 2.046 364 E HA -0.056 4.304 4.350 0.017 0.000 0.190 364 E C 1.455 177.955 176.600 -0.165 0.000 0.982 364 E CA 0.985 57.304 56.400 -0.135 0.000 0.800 364 E CB 0.272 29.917 29.700 -0.091 0.000 0.756 364 E HN 0.018 nan 8.360 nan 0.000 0.449 365 S N -0.623 114.952 115.700 -0.209 0.000 2.506 365 S HA 0.317 4.797 4.470 0.017 0.000 0.219 365 S C 0.529 174.972 174.600 -0.263 0.000 1.031 365 S CA 0.206 58.295 58.200 -0.185 0.000 0.911 365 S CB 1.062 64.190 63.200 -0.120 0.000 0.812 365 S HN 0.602 nan 8.310 nan 0.000 0.497 366 G N 2.083 110.579 108.800 -0.507 0.000 2.782 366 G HA2 -0.175 3.795 3.960 0.017 0.000 0.228 366 G HA3 -0.175 3.795 3.960 0.017 0.000 0.228 366 G C -2.481 172.198 174.900 -0.369 0.000 1.372 366 G CA -0.443 44.263 45.100 -0.656 0.000 0.862 366 G HN 0.141 nan 8.290 nan 0.000 0.547 367 P HA -0.080 nan 4.420 nan 0.000 0.219 367 P C 2.162 179.466 177.300 0.006 0.000 1.146 367 P CA 2.448 65.651 63.100 0.171 0.000 0.808 367 P CB -0.147 31.651 31.700 0.164 0.000 0.779 368 S N -1.052 114.633 115.700 -0.025 0.000 2.500 368 S HA -0.131 4.350 4.470 0.017 0.000 0.239 368 S C 1.867 176.418 174.600 -0.082 0.000 0.989 368 S CA 0.422 58.611 58.200 -0.019 0.000 0.951 368 S CB -1.607 61.659 63.200 0.110 0.000 0.759 368 S HN 0.112 nan 8.310 nan 0.000 0.523 369 I N 1.018 121.555 120.570 -0.056 0.000 2.530 369 I HA -0.119 4.061 4.170 0.017 0.000 0.257 369 I C 2.293 178.384 176.117 -0.042 0.000 1.179 369 I CA 0.813 62.100 61.300 -0.023 0.000 1.440 369 I CB -0.172 37.830 38.000 0.003 0.000 1.087 369 I HN 0.314 nan 8.210 nan 0.000 0.440 370 V N 1.253 121.082 119.914 -0.142 0.000 2.469 370 V HA -0.313 3.817 4.120 0.017 0.000 0.251 370 V C 2.246 178.249 176.094 -0.151 0.000 1.064 370 V CA 2.134 64.339 62.300 -0.157 0.000 1.066 370 V CB -0.840 30.870 31.823 -0.187 0.000 0.667 370 V HN 0.536 nan 8.190 nan 0.000 0.461 371 H N 0.034 119.139 119.070 0.058 0.000 2.529 371 H HA 0.076 4.642 4.556 0.017 0.000 0.277 371 H C 2.298 177.627 175.328 0.002 0.000 0.999 371 H CA 1.062 57.131 56.048 0.035 0.000 1.256 371 H CB -0.001 29.762 29.762 0.002 0.000 1.402 371 H HN 0.485 nan 8.280 nan 0.000 0.566 372 R N 0.067 120.624 120.500 0.094 0.000 2.237 372 R HA 0.095 4.446 4.340 0.017 0.000 0.195 372 R C 1.734 178.132 176.300 0.164 0.000 0.956 372 R CA 0.126 56.260 56.100 0.058 0.000 1.029 372 R CB 0.612 30.936 30.300 0.040 0.000 0.972 372 R HN 0.014 nan 8.270 nan 0.000 0.493 373 K N -0.238 120.266 120.400 0.175 0.000 2.335 373 K HA 0.196 4.526 4.320 0.017 0.000 0.195 373 K C 0.067 176.805 176.600 0.229 0.000 1.058 373 K CA 0.435 56.846 56.287 0.207 0.000 0.988 373 K CB 1.024 33.614 32.500 0.151 0.000 0.880 373 K HN 0.037 nan 8.250 nan 0.000 0.513 374 C N 2.379 121.773 119.300 0.156 0.000 2.437 374 C HA 0.548 5.018 4.460 0.017 0.000 0.307 374 C C -0.485 174.651 174.990 0.242 0.000 1.093 374 C CA -1.104 57.900 59.018 -0.025 0.000 1.463 374 C CB -1.317 26.222 27.740 -0.335 0.000 1.926 374 C HN 0.375 nan 8.230 nan 0.000 0.420 375 F N 0.000 120.009 119.950 0.098 0.000 2.286 375 F HA 0.000 4.537 4.527 0.017 0.000 0.279 375 F CA 0.000 58.093 58.000 0.155 0.000 1.383 375 F CB 0.000 39.092 39.000 0.154 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574