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 1nlv_1_A DATA FIRST_RESID 4 DATA SEQUENCE DVQALVIDNG SGMCKAGFAG DDAPRAVFPS IVGRPRHTXX XXXXXXKDSY DATA SEQUENCE VGDEAQSKRG ILTLKYPIEH GIVTNWDDME KIWHHTFYNE LRVAPEEHPV DATA SEQUENCE LLTEAPLNPK ANREKMTQIM FETFNTPAMY VAIQAVLSLY ASGRTTGIVM DATA SEQUENCE DSGDGVSHTV PIYEGYALPH AILRLDLAGR DLTDYMMKIL TERGYSFTTT DATA SEQUENCE AEREIVRDIK EKLAYVALDF EQEMATAASS SALEKSYELP DGQVITIGNE DATA SEQUENCE RFRCPEALFQ PSFLGMESAG IHETTYNSIM KCDVDIRKDL YGNVVLSGGT DATA SEQUENCE TMFPGIADRM NKELTALAPS TMKIKIIAPP ERKYSVWIGG SILASLSTFQ DATA SEQUENCE QMWISKEEYD ESGPSIVHRK CF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.337 176.300 0.061 0.000 2.045 4 D CA 0.000 54.035 54.000 0.058 0.000 0.868 4 D CB 0.000 40.827 40.800 0.046 0.000 0.688 5 V N 0.601 120.572 119.914 0.094 0.000 2.732 5 V HA 0.807 4.931 4.120 0.007 0.000 0.310 5 V C 0.302 176.478 176.094 0.137 0.000 1.053 5 V CA -0.850 61.497 62.300 0.079 0.000 0.957 5 V CB 1.890 33.749 31.823 0.060 0.000 1.018 5 V HN 0.766 nan 8.190 nan 0.000 0.452 6 Q N 2.366 122.263 119.800 0.161 0.000 2.340 6 Q HA 0.656 5.000 4.340 0.007 0.000 0.259 6 Q C -0.389 175.830 176.000 0.365 0.000 0.964 6 Q CA -0.085 55.882 55.803 0.274 0.000 0.900 6 Q CB 1.285 30.219 28.738 0.327 0.000 1.228 6 Q HN 0.981 nan 8.270 nan 0.000 0.449 7 A N 4.737 127.722 122.820 0.275 0.000 2.302 7 A HA 0.693 5.017 4.320 0.007 0.000 0.285 7 A C -0.876 176.786 177.584 0.131 0.000 1.105 7 A CA -0.584 51.586 52.037 0.220 0.000 0.816 7 A CB 0.518 19.675 19.000 0.262 0.000 1.067 7 A HN 0.810 nan 8.150 nan 0.000 0.489 8 L N 1.193 122.432 121.223 0.027 0.000 2.330 8 L HA 0.657 5.001 4.340 0.007 0.000 0.271 8 L C -0.861 175.962 176.870 -0.078 0.000 1.013 8 L CA -0.987 53.796 54.840 -0.095 0.000 0.816 8 L CB 1.841 43.797 42.059 -0.172 0.000 1.287 8 L HN 0.376 nan 8.230 nan 0.000 0.435 9 V N 3.338 123.212 119.914 -0.067 0.000 2.483 9 V HA 0.463 4.587 4.120 0.007 0.000 0.297 9 V C -0.318 175.843 176.094 0.113 0.000 1.027 9 V CA -0.235 62.007 62.300 -0.097 0.000 0.855 9 V CB 1.996 33.530 31.823 -0.481 0.000 0.995 9 V HN 0.493 nan 8.190 nan 0.000 0.424 10 I N 3.808 124.401 120.570 0.039 0.000 2.410 10 I HA 0.402 4.576 4.170 0.007 0.000 0.286 10 I C -0.900 175.291 176.117 0.123 0.000 1.009 10 I CA -0.336 61.019 61.300 0.092 0.000 1.111 10 I CB 1.916 39.913 38.000 -0.005 0.000 1.262 10 I HN 0.515 nan 8.210 nan 0.000 0.443 11 D N 6.939 127.453 120.400 0.191 0.000 2.454 11 D HA 0.173 4.817 4.640 0.007 0.000 0.225 11 D C -0.522 175.827 176.300 0.081 0.000 1.081 11 D CA -0.397 53.693 54.000 0.150 0.000 0.864 11 D CB 0.604 41.541 40.800 0.229 0.000 1.040 11 D HN 0.343 nan 8.370 nan 0.000 0.517 12 N N 2.989 121.744 118.700 0.092 0.000 2.402 12 N HA 0.328 5.072 4.740 0.007 0.000 0.252 12 N C 0.307 175.820 175.510 0.005 0.000 1.118 12 N CA -0.275 52.800 53.050 0.042 0.000 0.945 12 N CB 1.562 40.115 38.487 0.110 0.000 1.147 12 N HN 0.365 nan 8.380 nan 0.000 0.495 13 G N 0.413 109.189 108.800 -0.039 0.000 2.461 13 G HA2 0.210 4.174 3.960 0.007 0.000 0.329 13 G HA3 0.210 4.174 3.960 0.007 0.000 0.329 13 G C 0.652 175.525 174.900 -0.045 0.000 1.170 13 G CA -0.533 44.549 45.100 -0.029 0.000 0.935 13 G HN 0.369 nan 8.290 nan 0.000 0.492 14 S N 0.241 115.921 115.700 -0.033 0.000 2.382 14 S HA -0.092 4.382 4.470 0.007 0.000 0.228 14 S C 2.244 176.839 174.600 -0.007 0.000 1.027 14 S CA 1.626 59.802 58.200 -0.040 0.000 0.991 14 S CB -0.091 63.067 63.200 -0.071 0.000 0.823 14 S HN 0.804 nan 8.310 nan 0.000 0.469 15 G N -0.082 108.709 108.800 -0.014 0.000 2.641 15 G HA2 0.313 4.277 3.960 0.007 0.000 0.207 15 G HA3 0.313 4.277 3.960 0.007 0.000 0.207 15 G C 0.289 175.182 174.900 -0.013 0.000 1.137 15 G CA -0.072 45.038 45.100 0.017 0.000 0.824 15 G HN 0.236 nan 8.290 nan 0.000 0.547 16 M N 0.395 119.959 119.600 -0.060 0.000 2.464 16 M HA 0.388 4.872 4.480 0.007 0.000 0.308 16 M C -1.249 174.924 176.300 -0.211 0.000 1.127 16 M CA -0.836 54.388 55.300 -0.126 0.000 0.913 16 M CB 1.613 34.164 32.600 -0.081 0.000 1.689 16 M HN 0.045 nan 8.290 nan 0.000 0.445 17 C N 3.102 122.131 119.300 -0.451 0.000 2.358 17 C HA 0.715 5.179 4.460 0.007 0.000 0.342 17 C C -0.500 174.150 174.990 -0.565 0.000 1.234 17 C CA -0.313 58.383 59.018 -0.536 0.000 1.969 17 C CB 0.428 27.674 27.740 -0.822 0.000 2.346 17 C HN 0.873 nan 8.230 nan 0.000 0.525 18 K N 3.824 124.050 120.400 -0.291 0.000 2.413 18 K HA 0.754 5.078 4.320 0.007 0.000 0.257 18 K C -0.658 175.844 176.600 -0.163 0.000 0.946 18 K CA 0.131 56.256 56.287 -0.270 0.000 0.823 18 K CB 1.773 34.191 32.500 -0.136 0.000 1.109 18 K HN 0.874 nan 8.250 nan 0.000 0.427 19 A N 1.683 124.350 122.820 -0.255 0.000 2.435 19 A HA 0.954 5.278 4.320 0.007 0.000 0.304 19 A C -0.424 177.027 177.584 -0.223 0.000 1.064 19 A CA -0.295 51.689 52.037 -0.088 0.000 0.727 19 A CB 1.728 20.693 19.000 -0.059 0.000 1.284 19 A HN 0.721 nan 8.150 nan 0.000 0.415 20 G N -0.500 108.292 108.800 -0.014 0.000 2.490 20 G HA2 0.563 4.527 3.960 0.007 0.000 0.308 20 G HA3 0.563 4.527 3.960 0.007 0.000 0.308 20 G C -1.676 173.138 174.900 -0.144 0.000 1.286 20 G CA -0.623 44.421 45.100 -0.093 0.000 0.825 20 G HN 0.590 nan 8.290 nan 0.000 0.479 21 F N 1.220 121.354 119.950 0.308 0.000 2.443 21 F HA 0.680 5.212 4.527 0.008 0.000 0.335 21 F C 0.951 176.852 175.800 0.168 0.000 1.104 21 F CA -0.406 57.698 58.000 0.173 0.000 1.013 21 F CB 2.066 41.118 39.000 0.088 0.000 1.136 21 F HN 0.631 nan 8.300 nan 0.000 0.470 22 A N 1.823 124.748 122.820 0.174 0.000 2.540 22 A HA 0.437 4.761 4.320 0.007 0.000 0.239 22 A C 1.207 178.842 177.584 0.085 0.000 1.061 22 A CA 0.831 52.868 52.037 0.000 0.000 0.758 22 A CB -0.687 18.274 19.000 -0.064 0.000 0.991 22 A HN 1.548 nan 8.150 nan 0.000 0.502 23 G N 2.024 110.846 108.800 0.036 0.000 2.259 23 G HA2 -0.164 3.800 3.960 0.007 0.000 0.217 23 G HA3 -0.164 3.800 3.960 0.007 0.000 0.217 23 G C -0.063 174.907 174.900 0.117 0.000 1.001 23 G CA 0.246 45.385 45.100 0.065 0.000 0.627 23 G HN 0.781 nan 8.290 nan 0.000 0.501 24 D N 1.089 121.622 120.400 0.223 0.000 2.283 24 D HA 0.465 5.109 4.640 0.007 0.000 0.248 24 D C 1.009 177.492 176.300 0.304 0.000 1.072 24 D CA 0.200 54.352 54.000 0.254 0.000 0.929 24 D CB 1.085 42.084 40.800 0.331 0.000 1.182 24 D HN 0.308 nan 8.370 nan 0.000 0.433 25 D N -0.646 119.880 120.400 0.211 0.000 2.328 25 D HA 0.251 4.895 4.640 0.007 0.000 0.226 25 D C -0.273 176.172 176.300 0.243 0.000 1.066 25 D CA -0.340 53.788 54.000 0.213 0.000 0.861 25 D CB 0.115 40.986 40.800 0.118 0.000 0.912 25 D HN 0.294 nan 8.370 nan 0.000 0.521 26 A N 0.331 123.248 122.820 0.162 0.000 2.605 26 A HA 0.572 4.896 4.320 0.007 0.000 0.294 26 A C -2.999 174.041 177.584 -0.908 0.000 1.062 26 A CA -1.394 50.505 52.037 -0.231 0.000 0.682 26 A CB 1.174 20.055 19.000 -0.198 0.000 1.278 26 A HN -0.046 nan 8.150 nan 0.000 0.410 27 P HA 0.346 nan 4.420 nan 0.000 0.271 27 P C 0.958 177.808 177.300 -0.750 0.000 1.220 27 P CA 0.234 62.327 63.100 -1.678 0.000 0.768 27 P CB 0.809 31.497 31.700 -1.686 0.000 0.848 28 R N 2.420 122.653 120.500 -0.444 0.000 2.148 28 R HA 0.229 4.573 4.340 0.007 0.000 0.227 28 R C 1.310 177.511 176.300 -0.165 0.000 1.103 28 R CA 1.554 57.548 56.100 -0.177 0.000 0.983 28 R CB -0.886 29.442 30.300 0.047 0.000 0.874 28 R HN 0.760 nan 8.270 nan 0.000 0.451 29 A N -0.391 122.308 122.820 -0.202 0.000 2.398 29 A HA 0.658 4.982 4.320 0.007 0.000 0.301 29 A C -1.324 176.209 177.584 -0.086 0.000 1.041 29 A CA -0.469 51.540 52.037 -0.046 0.000 0.711 29 A CB 2.166 21.232 19.000 0.109 0.000 1.240 29 A HN 0.348 nan 8.150 nan 0.000 0.420 30 V N 3.208 123.112 119.914 -0.018 0.000 2.525 30 V HA 0.757 4.881 4.120 0.007 0.000 0.299 30 V C -0.957 175.182 176.094 0.074 0.000 1.034 30 V CA -0.354 61.879 62.300 -0.112 0.000 0.863 30 V CB 0.671 32.426 31.823 -0.113 0.000 0.999 30 V HN 0.981 nan 8.190 nan 0.000 0.423 31 F N 4.050 123.982 119.950 -0.031 0.000 2.668 31 F HA 0.893 5.421 4.527 0.001 0.000 0.309 31 F C -3.081 172.707 175.800 -0.020 0.000 1.117 31 F CA -2.967 55.024 58.000 -0.014 0.000 0.951 31 F CB 1.393 40.397 39.000 0.006 0.000 1.323 31 F HN 0.260 nan 8.300 nan 0.000 0.451 32 P HA 0.037 nan 4.420 nan 0.000 0.268 32 P C -0.236 177.104 177.300 0.066 0.000 1.205 32 P CA -0.042 63.098 63.100 0.066 0.000 0.771 32 P CB 1.347 33.080 31.700 0.056 0.000 0.858 33 S N 2.774 118.448 115.700 -0.043 0.000 4.139 33 S HA 0.316 4.790 4.470 0.007 0.000 0.215 33 S C -0.085 174.399 174.600 -0.192 0.000 1.390 33 S CA -0.385 57.765 58.200 -0.083 0.000 0.885 33 S CB -1.800 61.345 63.200 -0.091 0.000 1.560 33 S HN 0.232 nan 8.310 nan 0.000 0.449 34 I N 2.342 122.784 120.570 -0.213 0.000 2.686 34 I HA 0.454 4.628 4.170 0.007 0.000 0.295 34 I C -0.918 175.043 176.117 -0.259 0.000 1.114 34 I CA -0.915 60.136 61.300 -0.415 0.000 1.038 34 I CB 2.510 40.203 38.000 -0.512 0.000 1.238 34 I HN 0.009 nan 8.210 nan 0.000 0.420 35 V N 3.613 123.373 119.914 -0.256 0.000 2.487 35 V HA 0.734 4.858 4.120 0.007 0.000 0.298 35 V C 0.204 176.225 176.094 -0.123 0.000 1.028 35 V CA -0.452 61.756 62.300 -0.154 0.000 0.860 35 V CB 1.666 33.416 31.823 -0.121 0.000 0.991 35 V HN 0.885 nan 8.190 nan 0.000 0.427 36 G N 4.423 113.191 108.800 -0.055 0.000 2.452 36 G HA2 0.793 4.757 3.960 0.007 0.000 0.324 36 G HA3 0.793 4.757 3.960 0.007 0.000 0.324 36 G C -0.859 174.075 174.900 0.057 0.000 1.214 36 G CA -0.740 44.348 45.100 -0.020 0.000 0.947 36 G HN 0.630 nan 8.290 nan 0.000 0.478 37 R N 1.688 122.205 120.500 0.028 0.000 2.771 37 R HA 0.389 4.733 4.340 0.007 0.000 0.274 37 R C -2.864 173.455 176.300 0.030 0.000 0.987 37 R CA -1.942 54.189 56.100 0.052 0.000 0.908 37 R CB 2.406 32.716 30.300 0.016 0.000 1.213 37 R HN 0.266 nan 8.270 nan 0.000 0.468 38 P HA -0.111 nan 4.420 nan 0.000 0.255 38 P C 0.073 177.364 177.300 -0.015 0.000 1.161 38 P CA 0.520 63.641 63.100 0.035 0.000 0.768 38 P CB 0.433 32.168 31.700 0.059 0.000 0.746 39 R N 3.721 124.177 120.500 -0.073 0.000 2.066 39 R HA -0.172 4.172 4.340 0.007 0.000 0.232 39 R C 1.019 177.160 176.300 -0.265 0.000 1.131 39 R CA 1.813 57.786 56.100 -0.212 0.000 0.955 39 R CB -0.118 29.964 30.300 -0.363 0.000 0.851 39 R HN 0.603 nan 8.270 nan 0.000 0.432 40 H N -1.560 117.514 119.070 0.007 0.000 2.418 40 H HA 0.331 4.912 4.556 0.041 0.000 0.300 40 H C 0.773 176.107 175.328 0.009 0.000 1.041 40 H CA 1.289 57.341 56.048 0.007 0.000 1.364 40 H CB 0.581 30.346 29.762 0.005 0.000 1.439 40 H HN 0.451 nan 8.280 nan 0.000 0.540 51 D N 0.125 120.441 120.400 -0.141 0.000 2.249 51 D HA 0.082 4.726 4.640 0.007 0.000 0.205 51 D C 0.580 176.842 176.300 -0.062 0.000 0.962 51 D CA 2.313 56.272 54.000 -0.069 0.000 0.860 51 D CB 0.368 41.130 40.800 -0.063 0.000 0.955 51 D HN 0.908 nan 8.370 nan 0.000 0.505 52 S N -1.898 113.687 115.700 -0.192 0.000 2.570 52 S HA 0.577 5.051 4.470 0.007 0.000 0.270 52 S C -1.279 173.123 174.600 -0.329 0.000 1.149 52 S CA -1.023 57.113 58.200 -0.105 0.000 0.837 52 S CB 1.211 64.369 63.200 -0.069 0.000 1.124 52 S HN -0.009 nan 8.310 nan 0.000 0.465 53 Y N -0.527 119.720 120.300 -0.089 0.000 2.602 53 Y HA 0.835 5.387 4.550 0.003 0.000 0.342 53 Y C -0.229 175.542 175.900 -0.215 0.000 1.029 53 Y CA -1.037 56.983 58.100 -0.133 0.000 1.080 53 Y CB 1.988 40.382 38.460 -0.111 0.000 1.284 53 Y HN 0.692 nan 8.280 nan 0.000 0.485 54 V N 0.436 120.216 119.914 -0.223 0.000 3.049 54 V HA 0.794 4.918 4.120 0.007 0.000 0.309 54 V C 0.303 176.126 176.094 -0.453 0.000 1.148 54 V CA -0.377 61.679 62.300 -0.407 0.000 0.990 54 V CB 1.399 32.799 31.823 -0.705 0.000 1.039 54 V HN 1.121 nan 8.190 nan 0.000 0.430 55 G N 2.838 111.507 108.800 -0.220 0.000 2.539 55 G HA2 -0.234 3.730 3.960 0.007 0.000 0.256 55 G HA3 -0.234 3.730 3.960 0.007 0.000 0.256 55 G C 0.447 175.327 174.900 -0.034 0.000 1.233 55 G CA 0.587 45.650 45.100 -0.061 0.000 0.936 55 G HN 0.673 nan 8.290 nan 0.000 0.571 56 D N 0.334 120.737 120.400 0.006 0.000 2.133 56 D HA -0.097 4.547 4.640 0.007 0.000 0.195 56 D C 2.082 178.373 176.300 -0.013 0.000 0.997 56 D CA 1.706 55.716 54.000 0.016 0.000 0.840 56 D CB -0.203 40.618 40.800 0.035 0.000 0.947 56 D HN 0.655 nan 8.370 nan 0.000 0.452 57 E N 0.561 120.751 120.200 -0.016 0.000 2.106 57 E HA -0.126 4.228 4.350 0.007 0.000 0.192 57 E C 2.034 178.591 176.600 -0.072 0.000 0.984 57 E CA 0.953 57.349 56.400 -0.007 0.000 0.806 57 E CB 0.043 29.801 29.700 0.096 0.000 0.750 57 E HN 0.173 nan 8.360 nan 0.000 0.458 58 A N 0.727 123.515 122.820 -0.054 0.000 1.902 58 A HA -0.252 4.072 4.320 0.007 0.000 0.217 58 A C 2.120 179.638 177.584 -0.110 0.000 1.181 58 A CA 1.750 53.734 52.037 -0.089 0.000 0.623 58 A CB -0.621 18.339 19.000 -0.066 0.000 0.818 58 A HN 0.338 nan 8.150 nan 0.000 0.443 59 Q N 0.971 120.726 119.800 -0.076 0.000 2.079 59 Q HA -0.141 4.203 4.340 0.007 0.000 0.200 59 Q C 2.047 178.018 176.000 -0.048 0.000 0.974 59 Q CA 2.678 58.451 55.803 -0.050 0.000 0.840 59 Q CB -0.493 28.234 28.738 -0.018 0.000 0.898 59 Q HN 0.675 nan 8.270 nan 0.000 0.430 60 S N -0.961 114.705 115.700 -0.056 0.000 2.489 60 S HA 0.038 4.512 4.470 0.007 0.000 0.228 60 S C 1.247 175.797 174.600 -0.083 0.000 0.995 60 S CA 0.475 58.645 58.200 -0.051 0.000 0.934 60 S CB -0.005 63.172 63.200 -0.038 0.000 0.771 60 S HN 0.340 nan 8.310 nan 0.000 0.522 61 K N 1.295 121.610 120.400 -0.141 0.000 2.493 61 K HA 0.206 4.530 4.320 0.007 0.000 0.207 61 K C 1.654 178.163 176.600 -0.152 0.000 1.033 61 K CA -0.236 55.936 56.287 -0.191 0.000 1.161 61 K CB 0.196 32.466 32.500 -0.383 0.000 0.873 61 K HN 0.529 nan 8.250 nan 0.000 0.491 62 R N -0.188 120.254 120.500 -0.096 0.000 2.200 62 R HA -0.084 4.260 4.340 0.007 0.000 0.234 62 R C 1.804 178.078 176.300 -0.044 0.000 1.127 62 R CA 1.490 57.553 56.100 -0.063 0.000 0.989 62 R CB -0.668 29.614 30.300 -0.030 0.000 0.869 62 R HN 0.098 nan 8.270 nan 0.000 0.459 63 G N 2.643 111.418 108.800 -0.041 0.000 2.450 63 G HA2 -0.173 3.791 3.960 0.007 0.000 0.220 63 G HA3 -0.173 3.791 3.960 0.007 0.000 0.220 63 G C 1.478 176.376 174.900 -0.004 0.000 1.130 63 G CA 0.934 46.024 45.100 -0.016 0.000 0.760 63 G HN 0.539 nan 8.290 nan 0.000 0.557 64 I N -2.192 118.360 120.570 -0.030 0.000 4.050 64 I HA 0.512 4.686 4.170 0.007 0.000 0.327 64 I C -0.475 175.624 176.117 -0.029 0.000 1.473 64 I CA -0.108 61.191 61.300 -0.002 0.000 1.124 64 I CB -0.299 37.698 38.000 -0.006 0.000 1.129 64 I HN -0.095 nan 8.210 nan 0.000 0.428 65 L N 0.650 121.836 121.223 -0.061 0.000 2.333 65 L HA 0.532 4.876 4.340 0.007 0.000 0.263 65 L C 0.029 176.863 176.870 -0.060 0.000 1.014 65 L CA -0.603 54.198 54.840 -0.064 0.000 0.820 65 L CB 2.262 44.265 42.059 -0.093 0.000 1.352 65 L HN -0.058 nan 8.230 nan 0.000 0.421 66 T N 2.560 117.080 114.554 -0.057 0.000 2.758 66 T HA 0.577 4.931 4.350 0.007 0.000 0.285 66 T C -0.534 174.145 174.700 -0.035 0.000 0.981 66 T CA -0.452 61.620 62.100 -0.048 0.000 0.965 66 T CB 0.149 68.981 68.868 -0.060 0.000 0.927 66 T HN 0.313 nan 8.240 nan 0.000 0.448 67 L N 3.843 125.055 121.223 -0.018 0.000 2.326 67 L HA 0.719 5.063 4.340 0.007 0.000 0.278 67 L C 0.633 177.494 176.870 -0.015 0.000 1.092 67 L CA -0.824 53.985 54.840 -0.053 0.000 0.810 67 L CB 0.681 42.714 42.059 -0.044 0.000 1.153 67 L HN 0.702 nan 8.230 nan 0.000 0.439 68 K N 2.426 122.744 120.400 -0.138 0.000 2.371 68 K HA 0.645 4.969 4.320 0.007 0.000 0.251 68 K C -1.526 174.928 176.600 -0.243 0.000 0.934 68 K CA -0.589 55.673 56.287 -0.042 0.000 0.798 68 K CB 1.534 34.009 32.500 -0.042 0.000 1.204 68 K HN 0.422 nan 8.250 nan 0.000 0.427 69 Y N 2.552 122.804 120.300 -0.079 0.000 2.464 69 Y HA 0.289 4.812 4.550 -0.045 0.000 0.326 69 Y C -1.485 174.338 175.900 -0.127 0.000 0.969 69 Y CA -2.684 55.357 58.100 -0.098 0.000 1.270 69 Y CB 1.782 40.186 38.460 -0.095 0.000 1.103 69 Y HN 0.603 nan 8.280 nan 0.000 0.491 70 P HA -0.022 nan 4.420 nan 0.000 0.230 70 P C -0.040 177.144 177.300 -0.193 0.000 1.158 70 P CA 1.169 64.169 63.100 -0.167 0.000 0.769 70 P CB 0.746 32.295 31.700 -0.252 0.000 0.807 71 I N 0.060 120.554 120.570 -0.126 0.000 2.355 71 I HA 0.401 4.575 4.170 0.007 0.000 0.288 71 I C 0.443 176.513 176.117 -0.079 0.000 0.999 71 I CA -0.710 60.518 61.300 -0.121 0.000 1.163 71 I CB 1.571 39.503 38.000 -0.113 0.000 1.316 71 I HN -0.201 nan 8.210 nan 0.000 0.454 72 E N 3.378 123.536 120.200 -0.070 0.000 2.171 72 E HA 0.397 4.751 4.350 0.007 0.000 0.271 72 E C 0.034 176.624 176.600 -0.017 0.000 0.916 72 E CA -0.863 55.477 56.400 -0.102 0.000 0.774 72 E CB 0.554 30.256 29.700 0.004 0.000 1.128 72 E HN 0.856 nan 8.360 nan 0.000 0.403 73 H N 0.751 119.807 119.070 -0.022 0.000 2.776 73 H HA -0.211 4.351 4.556 0.008 0.000 0.300 73 H C 1.530 176.878 175.328 0.033 0.000 1.161 73 H CA 2.046 58.090 56.048 -0.007 0.000 1.147 73 H CB -1.472 28.282 29.762 -0.012 0.000 1.366 73 H HN 1.849 nan 8.280 nan 0.000 0.397 74 G N -1.409 107.431 108.800 0.068 0.000 2.234 74 G HA2 -0.321 3.643 3.960 0.007 0.000 0.260 74 G HA3 -0.321 3.643 3.960 0.007 0.000 0.260 74 G C 0.236 175.174 174.900 0.063 0.000 0.987 74 G CA 0.287 45.432 45.100 0.075 0.000 0.625 74 G HN 0.425 nan 8.290 nan 0.000 0.532 75 I N 1.406 122.014 120.570 0.064 0.000 2.437 75 I HA 0.474 4.648 4.170 0.007 0.000 0.298 75 I C 0.958 177.037 176.117 -0.062 0.000 0.984 75 I CA -1.278 60.047 61.300 0.042 0.000 1.214 75 I CB 1.408 39.455 38.000 0.078 0.000 1.365 75 I HN -0.123 nan 8.210 nan 0.000 0.469 76 V N 5.486 125.305 119.914 -0.157 0.000 2.508 76 V HA 0.134 4.258 4.120 0.007 0.000 0.281 76 V C 1.323 177.153 176.094 -0.440 0.000 1.041 76 V CA 0.238 62.266 62.300 -0.454 0.000 1.016 76 V CB 1.024 32.253 31.823 -0.991 0.000 0.984 76 V HN 1.010 nan 8.190 nan 0.000 0.478 77 T N -0.005 114.323 114.554 -0.376 0.000 3.010 77 T HA 0.180 4.534 4.350 0.007 0.000 0.257 77 T C 0.508 175.043 174.700 -0.274 0.000 1.020 77 T CA -0.153 61.804 62.100 -0.238 0.000 0.938 77 T CB 0.037 68.844 68.868 -0.102 0.000 1.049 77 T HN 0.481 nan 8.240 nan 0.000 0.522 78 N N -0.330 118.117 118.700 -0.422 0.000 2.581 78 N HA 0.221 4.965 4.740 0.007 0.000 0.279 78 N C -0.664 174.628 175.510 -0.365 0.000 1.124 78 N CA -0.636 52.245 53.050 -0.283 0.000 0.833 78 N CB 0.845 39.240 38.487 -0.152 0.000 1.338 78 N HN 0.262 nan 8.380 nan 0.000 0.533 79 W N 1.582 122.887 121.300 0.008 0.000 2.425 79 W HA -0.013 4.657 4.660 0.016 0.000 0.277 79 W C 1.451 177.981 176.519 0.019 0.000 1.231 79 W CA 0.174 57.531 57.345 0.021 0.000 1.248 79 W CB 0.392 29.892 29.460 0.067 0.000 1.117 79 W HN 0.472 nan 8.180 nan 0.000 0.568 80 D N 0.008 120.513 120.400 0.175 0.000 2.123 80 D HA -0.150 4.494 4.640 0.007 0.000 0.200 80 D C 1.466 177.796 176.300 0.050 0.000 0.976 80 D CA 1.373 55.444 54.000 0.117 0.000 0.831 80 D CB -0.460 40.386 40.800 0.077 0.000 0.974 80 D HN 0.125 nan 8.370 nan 0.000 0.469 81 D N -0.019 120.368 120.400 -0.022 0.000 2.183 81 D HA -0.082 4.562 4.640 0.007 0.000 0.203 81 D C 1.961 178.178 176.300 -0.138 0.000 0.969 81 D CA 0.367 54.321 54.000 -0.076 0.000 0.842 81 D CB -0.130 40.606 40.800 -0.106 0.000 0.957 81 D HN 0.104 nan 8.370 nan 0.000 0.484 82 M N 0.878 120.347 119.600 -0.218 0.000 2.175 82 M HA -0.103 4.381 4.480 0.007 0.000 0.264 82 M C 1.824 177.904 176.300 -0.366 0.000 1.063 82 M CA 1.444 56.463 55.300 -0.467 0.000 1.119 82 M CB -0.105 32.107 32.600 -0.647 0.000 1.377 82 M HN -0.100 nan 8.290 nan 0.000 0.415 83 E N -0.569 119.666 120.200 0.058 0.000 2.110 83 E HA -0.249 4.106 4.350 0.007 0.000 0.193 83 E C 1.862 178.713 176.600 0.419 0.000 0.988 83 E CA 1.290 57.944 56.400 0.422 0.000 0.804 83 E CB 0.067 29.990 29.700 0.370 0.000 0.745 83 E HN 0.423 nan 8.360 nan 0.000 0.458 84 K N 0.282 120.796 120.400 0.191 0.000 2.057 84 K HA -0.069 4.255 4.320 0.007 0.000 0.206 84 K C 1.981 178.694 176.600 0.187 0.000 1.050 84 K CA 1.115 57.503 56.287 0.169 0.000 0.935 84 K CB -0.035 32.489 32.500 0.039 0.000 0.715 84 K HN 0.162 nan 8.250 nan 0.000 0.439 85 I N -0.714 119.875 120.570 0.031 0.000 2.179 85 I HA -0.291 3.883 4.170 0.007 0.000 0.242 85 I C 1.832 178.012 176.117 0.105 0.000 1.088 85 I CA 1.082 62.388 61.300 0.011 0.000 1.357 85 I CB -0.331 37.562 38.000 -0.178 0.000 1.051 85 I HN 0.341 nan 8.210 nan 0.000 0.409 86 W N 0.836 122.172 121.300 0.061 0.000 2.381 86 W HA -0.198 4.473 4.660 0.018 0.000 0.301 86 W C 2.706 179.056 176.519 -0.282 0.000 1.205 86 W CA 1.578 58.759 57.345 -0.273 0.000 1.285 86 W CB -1.341 27.950 29.460 -0.281 0.000 1.133 86 W HN 0.344 nan 8.180 nan 0.000 0.521 87 H N -1.297 118.034 119.070 0.435 0.000 2.319 87 H HA -0.253 4.307 4.556 0.007 0.000 0.299 87 H C 2.290 177.866 175.328 0.412 0.000 1.092 87 H CA 2.697 59.118 56.048 0.621 0.000 1.302 87 H CB -0.517 29.634 29.762 0.649 0.000 1.373 87 H HN 0.135 nan 8.280 nan 0.000 0.497 88 H N -0.691 118.558 119.070 0.299 0.000 2.387 88 H HA -0.085 4.479 4.556 0.013 0.000 0.299 88 H C 2.024 177.319 175.328 -0.055 0.000 1.090 88 H CA 2.195 58.315 56.048 0.120 0.000 1.332 88 H CB -0.306 29.468 29.762 0.020 0.000 1.386 88 H HN 0.371 nan 8.280 nan 0.000 0.516 89 T N 0.103 114.598 114.554 -0.098 0.000 2.684 89 T HA -0.161 4.193 4.350 0.007 0.000 0.267 89 T C 1.752 176.260 174.700 -0.320 0.000 1.036 89 T CA 1.735 63.706 62.100 -0.216 0.000 1.148 89 T CB -0.532 68.238 68.868 -0.164 0.000 0.863 89 T HN 0.286 nan 8.240 nan 0.000 0.436 90 F N -0.193 119.587 119.950 -0.283 0.000 2.060 90 F HA -0.035 4.498 4.527 0.009 0.000 0.295 90 F C 2.276 177.782 175.800 -0.489 0.000 1.120 90 F CA 1.026 58.735 58.000 -0.485 0.000 1.205 90 F CB -0.467 38.083 39.000 -0.751 0.000 0.986 90 F HN 0.149 nan 8.300 nan 0.000 0.470 91 Y N -0.271 119.990 120.300 -0.065 0.000 2.337 91 Y HA -0.089 4.464 4.550 0.005 0.000 0.293 91 Y C 1.956 177.774 175.900 -0.137 0.000 1.123 91 Y CA 0.651 58.686 58.100 -0.109 0.000 1.201 91 Y CB -0.270 38.086 38.460 -0.174 0.000 1.011 91 Y HN 0.053 nan 8.280 nan 0.000 0.545 92 N N -0.974 117.637 118.700 -0.149 0.000 2.545 92 N HA -0.046 4.698 4.740 0.007 0.000 0.190 92 N C 1.480 176.800 175.510 -0.317 0.000 1.043 92 N CA 0.662 53.552 53.050 -0.266 0.000 0.879 92 N CB -0.021 38.182 38.487 -0.473 0.000 1.210 92 N HN 0.280 nan 8.380 nan 0.000 0.437 93 E N 1.198 121.133 120.200 -0.441 0.000 2.042 93 E HA 0.102 4.456 4.350 0.007 0.000 0.189 93 E C 2.027 178.554 176.600 -0.122 0.000 0.974 93 E CA 0.547 56.777 56.400 -0.282 0.000 0.806 93 E CB -0.054 29.472 29.700 -0.289 0.000 0.769 93 E HN 0.271 nan 8.360 nan 0.000 0.451 94 L N -0.305 120.843 121.223 -0.126 0.000 2.375 94 L HA 0.157 4.501 4.340 0.007 0.000 0.215 94 L C 0.503 177.412 176.870 0.065 0.000 1.108 94 L CA -0.016 54.788 54.840 -0.061 0.000 0.830 94 L CB -0.080 41.833 42.059 -0.245 0.000 0.959 94 L HN 0.055 nan 8.230 nan 0.000 0.457 95 R N 0.424 120.923 120.500 -0.003 0.000 3.209 95 R HA -0.134 4.210 4.340 0.007 0.000 0.252 95 R C -0.873 175.462 176.300 0.059 0.000 0.958 95 R CA 0.563 56.686 56.100 0.038 0.000 0.651 95 R CB -1.394 28.939 30.300 0.056 0.000 1.142 95 R HN 0.332 nan 8.270 nan 0.000 0.441 96 V N -3.557 116.347 119.914 -0.018 0.000 3.141 96 V HA 0.971 5.095 4.120 0.007 0.000 0.312 96 V C -0.260 175.743 176.094 -0.151 0.000 1.157 96 V CA -0.630 61.661 62.300 -0.015 0.000 1.041 96 V CB 2.417 34.166 31.823 -0.124 0.000 1.071 96 V HN 0.197 nan 8.190 nan 0.000 0.441 97 A N 2.061 124.854 122.820 -0.044 0.000 2.249 97 A HA 0.793 5.117 4.320 0.007 0.000 0.314 97 A C -1.341 176.124 177.584 -0.199 0.000 1.290 97 A CA -1.658 50.308 52.037 -0.119 0.000 0.893 97 A CB 0.826 19.849 19.000 0.038 0.000 1.165 97 A HN 0.782 nan 8.150 nan 0.000 0.530 98 P HA -0.225 nan 4.420 nan 0.000 0.218 98 P C 1.009 178.094 177.300 -0.358 0.000 1.148 98 P CA 1.373 64.019 63.100 -0.755 0.000 0.822 98 P CB 0.171 30.956 31.700 -1.525 0.000 0.784 99 E N 0.493 120.576 120.200 -0.195 0.000 2.401 99 E HA -0.178 4.176 4.350 0.007 0.000 0.199 99 E C 0.812 177.332 176.600 -0.133 0.000 1.023 99 E CA 1.025 57.355 56.400 -0.117 0.000 0.859 99 E CB -0.607 29.069 29.700 -0.041 0.000 0.780 99 E HN 0.293 nan 8.360 nan 0.000 0.523 100 E N 0.696 120.801 120.200 -0.158 0.000 2.476 100 E HA 0.133 4.487 4.350 0.007 0.000 0.196 100 E C -0.159 176.110 176.600 -0.553 0.000 1.029 100 E CA 0.064 56.276 56.400 -0.313 0.000 0.896 100 E CB 0.168 29.647 29.700 -0.368 0.000 1.012 100 E HN 0.413 nan 8.360 nan 0.000 0.475 101 H N -0.044 118.911 119.070 -0.192 0.000 2.856 101 H HA 0.297 4.858 4.556 0.007 0.000 0.355 101 H C -2.565 172.613 175.328 -0.250 0.000 1.079 101 H CA -1.932 54.008 56.048 -0.181 0.000 1.240 101 H CB 2.237 31.917 29.762 -0.137 0.000 1.701 101 H HN -0.161 nan 8.280 nan 0.000 0.527 102 P HA 0.048 nan 4.420 nan 0.000 0.271 102 P C -0.458 176.780 177.300 -0.104 0.000 1.218 102 P CA -0.263 62.632 63.100 -0.342 0.000 0.780 102 P CB 0.912 32.243 31.700 -0.615 0.000 0.901 103 V N 4.338 124.182 119.914 -0.116 0.000 2.483 103 V HA 0.327 4.451 4.120 0.007 0.000 0.297 103 V C -0.063 176.054 176.094 0.038 0.000 1.027 103 V CA -0.662 61.608 62.300 -0.049 0.000 0.855 103 V CB 1.691 33.437 31.823 -0.128 0.000 0.995 103 V HN 0.425 nan 8.190 nan 0.000 0.424 104 L N 6.395 127.658 121.223 0.067 0.000 2.272 104 L HA 0.654 4.998 4.340 0.007 0.000 0.289 104 L C -1.020 175.862 176.870 0.020 0.000 1.032 104 L CA -0.214 54.696 54.840 0.117 0.000 0.810 104 L CB 0.880 42.955 42.059 0.025 0.000 1.205 104 L HN 0.558 nan 8.230 nan 0.000 0.422 105 L N 3.813 125.054 121.223 0.031 0.000 2.330 105 L HA 0.635 4.979 4.340 0.007 0.000 0.271 105 L C 0.326 177.227 176.870 0.051 0.000 1.013 105 L CA -0.582 54.263 54.840 0.010 0.000 0.816 105 L CB 2.175 44.207 42.059 -0.045 0.000 1.287 105 L HN 0.615 nan 8.230 nan 0.000 0.435 106 T N -1.629 112.966 114.554 0.069 0.000 2.945 106 T HA 0.681 5.035 4.350 0.007 0.000 0.286 106 T C -0.656 174.093 174.700 0.081 0.000 1.025 106 T CA -0.723 61.413 62.100 0.060 0.000 1.039 106 T CB 1.963 70.860 68.868 0.048 0.000 1.068 106 T HN 0.764 nan 8.240 nan 0.000 0.497 107 E N 0.683 120.916 120.200 0.056 0.000 2.416 107 E HA 0.652 5.006 4.350 0.007 0.000 0.273 107 E C -0.895 175.721 176.600 0.027 0.000 0.935 107 E CA -1.583 54.857 56.400 0.067 0.000 0.784 107 E CB 1.802 31.548 29.700 0.077 0.000 1.301 107 E HN 0.873 nan 8.360 nan 0.000 0.454 108 A N 1.884 124.723 122.820 0.030 0.000 2.332 108 A HA 0.508 4.832 4.320 0.007 0.000 0.258 108 A C -2.294 175.233 177.584 -0.095 0.000 1.087 108 A CA -1.322 50.702 52.037 -0.022 0.000 0.802 108 A CB -0.276 18.750 19.000 0.043 0.000 1.042 108 A HN 0.499 nan 8.150 nan 0.000 0.489 109 P HA 0.258 nan 4.420 nan 0.000 0.269 109 P C 0.043 177.244 177.300 -0.166 0.000 1.209 109 P CA 0.168 63.105 63.100 -0.272 0.000 0.776 109 P CB 0.189 31.578 31.700 -0.519 0.000 0.876 110 L N -2.096 119.092 121.223 -0.059 0.000 4.040 110 L HA -0.268 4.076 4.340 0.007 0.000 0.410 110 L C 0.442 177.341 176.870 0.048 0.000 1.187 110 L CA -0.035 54.810 54.840 0.009 0.000 0.956 110 L CB -2.054 40.017 42.059 0.021 0.000 2.022 110 L HN 0.503 nan 8.230 nan 0.000 0.897 111 N N 2.041 120.775 118.700 0.056 0.000 2.440 111 N HA 0.227 4.971 4.740 0.007 0.000 0.265 111 N C -2.064 173.520 175.510 0.123 0.000 1.239 111 N CA -1.091 52.019 53.050 0.099 0.000 0.909 111 N CB 0.664 39.218 38.487 0.110 0.000 1.066 111 N HN -0.014 nan 8.380 nan 0.000 0.474 112 P HA 0.010 nan 4.420 nan 0.000 0.263 112 P C 0.624 178.024 177.300 0.167 0.000 1.175 112 P CA 0.254 63.435 63.100 0.136 0.000 0.761 112 P CB 0.322 32.107 31.700 0.142 0.000 0.794 113 K N 3.088 123.578 120.400 0.151 0.000 2.044 113 K HA -0.241 4.083 4.320 0.007 0.000 0.210 113 K C 2.110 178.866 176.600 0.260 0.000 1.049 113 K CA 2.445 58.869 56.287 0.229 0.000 0.927 113 K CB -1.755 30.776 32.500 0.053 0.000 0.713 113 K HN 0.571 nan 8.250 nan 0.000 0.443 114 A N 1.786 124.711 122.820 0.175 0.000 1.940 114 A HA -0.232 4.092 4.320 0.007 0.000 0.219 114 A C 2.259 179.923 177.584 0.134 0.000 1.176 114 A CA 2.073 54.196 52.037 0.143 0.000 0.631 114 A CB -0.570 18.503 19.000 0.122 0.000 0.814 114 A HN 0.683 nan 8.150 nan 0.000 0.446 115 N N -0.077 118.757 118.700 0.223 0.000 2.120 115 N HA -0.126 4.618 4.740 0.007 0.000 0.188 115 N C 1.763 177.401 175.510 0.212 0.000 1.024 115 N CA 1.521 54.773 53.050 0.337 0.000 0.852 115 N CB -0.420 38.349 38.487 0.469 0.000 1.003 115 N HN 0.556 nan 8.380 nan 0.000 0.424 116 R N 0.885 121.492 120.500 0.178 0.000 2.091 116 R HA -0.098 4.246 4.340 0.007 0.000 0.238 116 R C 1.820 178.123 176.300 0.004 0.000 1.136 116 R CA 1.302 57.462 56.100 0.099 0.000 0.959 116 R CB -0.352 30.000 30.300 0.087 0.000 0.856 116 R HN 0.468 nan 8.270 nan 0.000 0.437 117 E N 0.524 120.720 120.200 -0.007 0.000 2.072 117 E HA -0.115 4.239 4.350 0.007 0.000 0.191 117 E C 2.034 178.594 176.600 -0.067 0.000 0.985 117 E CA 0.602 56.983 56.400 -0.031 0.000 0.801 117 E CB 0.081 29.800 29.700 0.033 0.000 0.750 117 E HN 0.103 nan 8.360 nan 0.000 0.452 118 K N 0.822 121.107 120.400 -0.192 0.000 2.032 118 K HA -0.154 4.170 4.320 0.007 0.000 0.209 118 K C 2.132 178.511 176.600 -0.368 0.000 1.048 118 K CA 1.116 57.117 56.287 -0.477 0.000 0.927 118 K CB -0.293 31.512 32.500 -1.158 0.000 0.712 118 K HN 0.192 nan 8.250 nan 0.000 0.441 119 M N 0.489 119.980 119.600 -0.181 0.000 2.080 119 M HA -0.195 4.289 4.480 0.007 0.000 0.260 119 M C 1.776 178.035 176.300 -0.069 0.000 1.068 119 M CA 1.927 57.276 55.300 0.081 0.000 1.109 119 M CB -0.240 32.495 32.600 0.224 0.000 1.342 119 M HN 0.044 nan 8.290 nan 0.000 0.405 120 T N 0.159 114.674 114.554 -0.065 0.000 2.708 120 T HA -0.258 4.096 4.350 0.007 0.000 0.266 120 T C 1.625 176.263 174.700 -0.103 0.000 1.037 120 T CA 1.895 63.954 62.100 -0.069 0.000 1.146 120 T CB -0.403 68.511 68.868 0.077 0.000 0.865 120 T HN 0.572 nan 8.240 nan 0.000 0.435 121 Q N 0.414 120.200 119.800 -0.024 0.000 2.061 121 Q HA -0.106 4.238 4.340 0.007 0.000 0.204 121 Q C 2.310 178.275 176.000 -0.059 0.000 0.984 121 Q CA 1.500 57.301 55.803 -0.004 0.000 0.846 121 Q CB -0.362 28.418 28.738 0.070 0.000 0.902 121 Q HN 0.530 nan 8.270 nan 0.000 0.421 122 I N 0.196 120.751 120.570 -0.025 0.000 2.226 122 I HA -0.310 3.864 4.170 0.007 0.000 0.245 122 I C 2.393 178.554 176.117 0.073 0.000 1.100 122 I CA 0.841 62.187 61.300 0.077 0.000 1.374 122 I CB -0.213 37.965 38.000 0.297 0.000 1.057 122 I HN 0.384 nan 8.210 nan 0.000 0.413 123 M N -0.338 119.203 119.600 -0.098 0.000 2.086 123 M HA -0.199 4.285 4.480 0.007 0.000 0.261 123 M C 2.359 178.477 176.300 -0.304 0.000 1.067 123 M CA 2.077 57.243 55.300 -0.223 0.000 1.116 123 M CB -1.125 31.114 32.600 -0.602 0.000 1.348 123 M HN 0.130 nan 8.290 nan 0.000 0.407 124 F N 0.429 120.209 119.950 -0.283 0.000 2.149 124 F HA -0.075 4.457 4.527 0.008 0.000 0.294 124 F C 2.470 178.158 175.800 -0.188 0.000 1.095 124 F CA 1.083 58.873 58.000 -0.349 0.000 1.276 124 F CB -0.720 37.760 39.000 -0.867 0.000 1.023 124 F HN 0.260 nan 8.300 nan 0.000 0.480 125 E N -0.704 119.508 120.200 0.020 0.000 2.033 125 E HA -0.099 4.255 4.350 0.007 0.000 0.189 125 E C 2.122 178.719 176.600 -0.005 0.000 0.979 125 E CA 1.651 58.086 56.400 0.058 0.000 0.802 125 E CB -0.350 29.403 29.700 0.089 0.000 0.763 125 E HN 0.242 nan 8.360 nan 0.000 0.449 126 T N 0.491 115.001 114.554 -0.073 0.000 2.698 126 T HA -0.047 4.307 4.350 0.007 0.000 0.260 126 T C 1.389 175.903 174.700 -0.310 0.000 1.044 126 T CA 1.003 62.957 62.100 -0.242 0.000 1.149 126 T CB -0.222 68.396 68.868 -0.415 0.000 0.864 126 T HN 0.069 nan 8.240 nan 0.000 0.419 127 F N 1.078 121.050 119.950 0.036 0.000 2.776 127 F HA 0.295 4.825 4.527 0.004 0.000 0.300 127 F C 0.947 176.686 175.800 -0.103 0.000 1.116 127 F CA -0.392 57.592 58.000 -0.026 0.000 1.375 127 F CB -0.681 38.271 39.000 -0.080 0.000 1.109 127 F HN 0.103 nan 8.300 nan 0.000 0.585 128 N N 0.211 118.949 118.700 0.064 0.000 2.735 128 N HA -0.176 4.568 4.740 0.007 0.000 0.248 128 N C -0.197 175.306 175.510 -0.012 0.000 1.083 128 N CA 0.608 53.686 53.050 0.047 0.000 0.703 128 N CB -1.361 37.153 38.487 0.045 0.000 1.005 128 N HN 0.310 nan 8.380 nan 0.000 0.550 129 T N -2.281 112.204 114.554 -0.115 0.000 2.928 129 T HA 0.169 4.523 4.350 0.007 0.000 0.305 129 T C -1.077 173.573 174.700 -0.083 0.000 1.035 129 T CA -1.205 60.761 62.100 -0.223 0.000 1.145 129 T CB 1.344 69.954 68.868 -0.428 0.000 0.963 129 T HN -0.063 nan 8.240 nan 0.000 0.545 130 P HA 0.189 nan 4.420 nan 0.000 0.223 130 P C 0.191 177.451 177.300 -0.067 0.000 1.151 130 P CA 0.628 63.689 63.100 -0.065 0.000 0.787 130 P CB 0.088 31.702 31.700 -0.143 0.000 0.788 131 A N -0.856 121.826 122.820 -0.230 0.000 2.590 131 A HA 0.720 5.044 4.320 0.007 0.000 0.294 131 A C -1.088 176.268 177.584 -0.379 0.000 1.046 131 A CA -0.605 51.230 52.037 -0.338 0.000 0.684 131 A CB 0.836 19.088 19.000 -1.246 0.000 1.279 131 A HN 0.084 nan 8.150 nan 0.000 0.415 132 M N -0.089 119.418 119.600 -0.156 0.000 2.721 132 M HA 0.902 5.386 4.480 0.007 0.000 0.271 132 M C -1.316 175.129 176.300 0.242 0.000 1.259 132 M CA -0.561 54.690 55.300 -0.082 0.000 0.835 132 M CB 1.596 33.977 32.600 -0.365 0.000 1.689 132 M HN 1.238 nan 8.290 nan 0.000 0.470 133 Y N -0.174 120.195 120.300 0.115 0.000 2.552 133 Y HA 0.767 5.321 4.550 0.007 0.000 0.337 133 Y C -2.182 173.790 175.900 0.120 0.000 1.094 133 Y CA -0.877 57.346 58.100 0.205 0.000 1.028 133 Y CB 2.105 40.811 38.460 0.410 0.000 1.321 133 Y HN 0.743 nan 8.280 nan 0.000 0.456 134 V N 4.736 124.416 119.914 -0.389 0.000 2.444 134 V HA 0.880 5.004 4.120 0.007 0.000 0.294 134 V C -0.468 175.449 176.094 -0.294 0.000 1.022 134 V CA -0.346 61.829 62.300 -0.208 0.000 0.850 134 V CB 1.068 32.803 31.823 -0.147 0.000 0.992 134 V HN 0.873 nan 8.190 nan 0.000 0.426 135 A N 5.328 128.145 122.820 -0.005 0.000 2.356 135 A HA 0.874 5.198 4.320 0.007 0.000 0.323 135 A C -0.525 177.066 177.584 0.012 0.000 1.119 135 A CA -0.760 51.320 52.037 0.071 0.000 0.790 135 A CB 0.989 20.125 19.000 0.227 0.000 1.273 135 A HN 0.772 nan 8.150 nan 0.000 0.452 136 I N 2.057 122.615 120.570 -0.020 0.000 2.496 136 I HA -0.011 4.163 4.170 0.007 0.000 0.285 136 I C 1.408 177.483 176.117 -0.069 0.000 1.080 136 I CA 0.054 61.324 61.300 -0.049 0.000 1.404 136 I CB 1.035 38.991 38.000 -0.073 0.000 1.403 136 I HN 0.911 nan 8.210 nan 0.000 0.539 137 Q N 4.699 124.469 119.800 -0.049 0.000 2.014 137 Q HA -0.267 4.077 4.340 0.007 0.000 0.207 137 Q C 2.310 178.264 176.000 -0.076 0.000 0.993 137 Q CA 2.447 58.225 55.803 -0.042 0.000 0.850 137 Q CB -0.213 28.518 28.738 -0.011 0.000 0.916 137 Q HN 0.912 nan 8.270 nan 0.000 0.417 138 A N 0.166 122.931 122.820 -0.091 0.000 1.917 138 A HA -0.193 4.131 4.320 0.007 0.000 0.219 138 A C 2.352 179.831 177.584 -0.175 0.000 1.182 138 A CA 1.739 53.714 52.037 -0.104 0.000 0.633 138 A CB -0.871 18.070 19.000 -0.099 0.000 0.819 138 A HN 0.250 nan 8.150 nan 0.000 0.448 139 V N 0.046 119.816 119.914 -0.240 0.000 2.407 139 V HA -0.247 3.877 4.120 0.007 0.000 0.248 139 V C 2.525 178.258 176.094 -0.602 0.000 1.055 139 V CA 1.852 63.880 62.300 -0.453 0.000 1.049 139 V CB -0.728 30.808 31.823 -0.478 0.000 0.662 139 V HN 0.576 nan 8.190 nan 0.000 0.455 140 L N -0.481 120.544 121.223 -0.331 0.000 2.083 140 L HA -0.153 4.191 4.340 0.007 0.000 0.209 140 L C 2.618 179.418 176.870 -0.118 0.000 1.083 140 L CA 1.498 56.223 54.840 -0.191 0.000 0.752 140 L CB -0.569 41.437 42.059 -0.088 0.000 0.899 140 L HN 0.297 nan 8.230 nan 0.000 0.433 141 S N -0.096 115.538 115.700 -0.110 0.000 2.383 141 S HA -0.147 4.328 4.470 0.007 0.000 0.227 141 S C 1.827 176.399 174.600 -0.047 0.000 1.026 141 S CA 1.018 59.189 58.200 -0.047 0.000 0.981 141 S CB -0.179 63.000 63.200 -0.035 0.000 0.818 141 S HN 0.227 nan 8.310 nan 0.000 0.472 142 L N 0.873 122.024 121.223 -0.119 0.000 2.017 142 L HA -0.067 4.277 4.340 0.007 0.000 0.208 142 L C 1.858 178.756 176.870 0.047 0.000 1.073 142 L CA 1.771 56.567 54.840 -0.073 0.000 0.745 142 L CB -0.761 41.208 42.059 -0.151 0.000 0.894 142 L HN 0.431 nan 8.230 nan 0.000 0.432 143 Y N -0.848 119.417 120.300 -0.058 0.000 2.165 143 Y HA -0.295 4.259 4.550 0.007 0.000 0.286 143 Y C 2.498 178.368 175.900 -0.050 0.000 1.155 143 Y CA 0.361 58.421 58.100 -0.067 0.000 1.164 143 Y CB -0.456 37.950 38.460 -0.090 0.000 0.978 143 Y HN 0.376 nan 8.280 nan 0.000 0.513 144 A N 0.018 122.911 122.820 0.123 0.000 2.019 144 A HA -0.203 4.121 4.320 0.007 0.000 0.219 144 A C 2.200 179.818 177.584 0.057 0.000 1.164 144 A CA 1.768 53.847 52.037 0.069 0.000 0.644 144 A CB -0.815 18.219 19.000 0.057 0.000 0.805 144 A HN 0.474 nan 8.150 nan 0.000 0.449 145 S N -1.501 114.233 115.700 0.056 0.000 2.603 145 S HA 0.368 4.842 4.470 0.007 0.000 0.220 145 S C 1.227 175.852 174.600 0.041 0.000 0.967 145 S CA 0.899 59.125 58.200 0.043 0.000 0.920 145 S CB -0.608 62.614 63.200 0.036 0.000 0.773 145 S HN 1.948 nan 8.310 nan 0.000 0.529 146 G N 1.278 110.106 108.800 0.048 0.000 2.225 146 G HA2 -0.235 3.729 3.960 0.007 0.000 0.264 146 G HA3 -0.235 3.729 3.960 0.007 0.000 0.264 146 G C -0.153 174.765 174.900 0.029 0.000 1.060 146 G CA -0.044 45.072 45.100 0.027 0.000 0.833 146 G HN 0.700 nan 8.290 nan 0.000 0.498 147 R N -1.515 119.021 120.500 0.061 0.000 2.808 147 R HA 0.726 5.070 4.340 0.007 0.000 0.272 147 R C 1.043 177.399 176.300 0.093 0.000 0.995 147 R CA -0.358 55.773 56.100 0.051 0.000 0.917 147 R CB 1.224 31.549 30.300 0.042 0.000 1.217 147 R HN 0.308 nan 8.270 nan 0.000 0.471 148 T N -3.498 111.081 114.554 0.041 0.000 2.985 148 T HA 0.148 4.502 4.350 0.007 0.000 0.254 148 T C 0.431 175.127 174.700 -0.006 0.000 1.021 148 T CA 0.182 62.313 62.100 0.052 0.000 0.957 148 T CB 0.464 69.315 68.868 -0.028 0.000 1.047 148 T HN 0.396 nan 8.240 nan 0.000 0.511 149 T N 0.903 115.452 114.554 -0.010 0.000 2.886 149 T HA 0.733 5.087 4.350 0.007 0.000 0.292 149 T C -0.204 174.519 174.700 0.038 0.000 1.012 149 T CA -0.139 61.966 62.100 0.009 0.000 0.982 149 T CB 1.669 70.538 68.868 0.002 0.000 1.018 149 T HN 0.732 nan 8.240 nan 0.000 0.451 150 G N 1.282 110.109 108.800 0.045 0.000 2.337 150 G HA2 0.420 4.384 3.960 0.007 0.000 0.298 150 G HA3 0.420 4.384 3.960 0.007 0.000 0.298 150 G C -2.167 172.735 174.900 0.004 0.000 1.335 150 G CA -0.842 44.276 45.100 0.029 0.000 0.875 150 G HN 0.859 nan 8.290 nan 0.000 0.579 151 I N 0.604 121.170 120.570 -0.007 0.000 2.418 151 I HA 0.662 4.836 4.170 0.007 0.000 0.287 151 I C -0.552 175.557 176.117 -0.013 0.000 1.008 151 I CA -1.006 60.278 61.300 -0.025 0.000 1.104 151 I CB 1.633 39.603 38.000 -0.049 0.000 1.264 151 I HN 0.371 nan 8.210 nan 0.000 0.438 152 V N 8.263 128.164 119.914 -0.022 0.000 2.439 152 V HA 0.361 4.485 4.120 0.007 0.000 0.282 152 V C 0.266 176.362 176.094 0.003 0.000 1.039 152 V CA -0.518 61.774 62.300 -0.013 0.000 0.913 152 V CB 1.504 33.307 31.823 -0.033 0.000 0.983 152 V HN 0.656 nan 8.190 nan 0.000 0.460 153 M N 4.934 124.543 119.600 0.015 0.000 2.103 153 M HA 0.372 4.856 4.480 0.007 0.000 0.350 153 M C -0.940 175.373 176.300 0.021 0.000 1.100 153 M CA -0.361 54.951 55.300 0.021 0.000 1.042 153 M CB 0.539 33.155 32.600 0.026 0.000 1.368 153 M HN 0.673 nan 8.290 nan 0.000 0.404 154 D N 2.634 123.055 120.400 0.036 0.000 2.373 154 D HA 0.287 4.931 4.640 0.007 0.000 0.227 154 D C -1.276 175.045 176.300 0.035 0.000 1.091 154 D CA 0.329 54.352 54.000 0.038 0.000 0.840 154 D CB 1.065 41.898 40.800 0.055 0.000 1.060 154 D HN 0.476 nan 8.370 nan 0.000 0.502 155 S N 2.518 118.223 115.700 0.009 0.000 2.707 155 S HA 0.709 5.183 4.470 0.007 0.000 0.312 155 S C 0.281 174.873 174.600 -0.012 0.000 1.116 155 S CA -0.481 57.715 58.200 -0.007 0.000 1.078 155 S CB 0.828 64.018 63.200 -0.017 0.000 0.997 155 S HN 0.503 nan 8.310 nan 0.000 0.477 156 G N 2.954 111.748 108.800 -0.010 0.000 3.392 156 G HA2 0.230 4.194 3.960 0.007 0.000 0.188 156 G HA3 0.230 4.194 3.960 0.007 0.000 0.188 156 G C 0.251 175.131 174.900 -0.032 0.000 1.485 156 G CA 0.105 45.192 45.100 -0.022 0.000 0.943 156 G HN 0.622 nan 8.290 nan 0.000 0.627 157 D N -1.556 118.821 120.400 -0.039 0.000 2.338 157 D HA 0.138 4.782 4.640 0.007 0.000 0.224 157 D C 2.278 178.533 176.300 -0.075 0.000 0.967 157 D CA 1.246 55.215 54.000 -0.051 0.000 0.896 157 D CB 0.057 40.827 40.800 -0.050 0.000 1.028 157 D HN 0.352 nan 8.370 nan 0.000 0.493 158 G N -0.447 108.298 108.800 -0.092 0.000 2.762 158 G HA2 0.309 4.273 3.960 0.007 0.000 0.209 158 G HA3 0.309 4.273 3.960 0.007 0.000 0.209 158 G C 0.037 174.895 174.900 -0.070 0.000 1.134 158 G CA 0.258 45.262 45.100 -0.159 0.000 0.781 158 G HN 0.224 nan 8.290 nan 0.000 0.528 159 V N -0.420 119.481 119.914 -0.022 0.000 3.204 159 V HA 0.694 4.818 4.120 0.007 0.000 0.298 159 V C -1.546 174.504 176.094 -0.073 0.000 1.328 159 V CA -0.637 61.652 62.300 -0.018 0.000 1.035 159 V CB 2.297 34.129 31.823 0.016 0.000 1.095 159 V HN 0.058 nan 8.190 nan 0.000 0.442 160 S N 2.351 117.957 115.700 -0.156 0.000 2.482 160 S HA 0.778 5.252 4.470 0.007 0.000 0.303 160 S C -1.285 173.165 174.600 -0.250 0.000 1.091 160 S CA -0.368 57.753 58.200 -0.132 0.000 1.057 160 S CB 1.318 64.454 63.200 -0.106 0.000 1.031 160 S HN 0.849 nan 8.310 nan 0.000 0.485 161 H N 0.467 119.524 119.070 -0.022 0.000 2.690 161 H HA 0.565 5.125 4.556 0.006 0.000 0.368 161 H C -0.379 174.929 175.328 -0.033 0.000 1.150 161 H CA -0.637 55.396 56.048 -0.026 0.000 1.174 161 H CB 1.693 31.442 29.762 -0.020 0.000 1.684 161 H HN 0.587 nan 8.280 nan 0.000 0.538 162 T N 0.438 115.060 114.554 0.114 0.000 2.791 162 T HA 0.509 4.863 4.350 0.007 0.000 0.288 162 T C -0.804 173.907 174.700 0.020 0.000 0.999 162 T CA -0.834 61.288 62.100 0.037 0.000 0.952 162 T CB 0.488 69.355 68.868 -0.001 0.000 0.938 162 T HN 0.227 nan 8.240 nan 0.000 0.444 163 V N 5.342 125.250 119.914 -0.009 0.000 2.325 163 V HA 0.392 4.516 4.120 0.007 0.000 0.280 163 V C -2.558 173.500 176.094 -0.060 0.000 1.016 163 V CA -2.140 60.132 62.300 -0.047 0.000 0.818 163 V CB 1.142 32.925 31.823 -0.066 0.000 1.019 163 V HN 0.722 nan 8.190 nan 0.000 0.434 164 P HA 0.440 nan 4.420 nan 0.000 0.276 164 P C -0.649 176.629 177.300 -0.035 0.000 1.235 164 P CA 0.088 63.148 63.100 -0.067 0.000 0.772 164 P CB 0.749 32.385 31.700 -0.107 0.000 0.871 165 I N 3.543 124.115 120.570 0.003 0.000 2.498 165 I HA 0.389 4.563 4.170 0.007 0.000 0.290 165 I C -0.846 175.350 176.117 0.132 0.000 1.032 165 I CA -0.926 60.393 61.300 0.032 0.000 1.073 165 I CB 1.944 39.919 38.000 -0.042 0.000 1.251 165 I HN 0.307 nan 8.210 nan 0.000 0.426 166 Y N 5.023 125.342 120.300 0.031 0.000 2.350 166 Y HA 0.274 4.828 4.550 0.006 0.000 0.338 166 Y C 0.298 176.260 175.900 0.102 0.000 0.961 166 Y CA -0.451 57.683 58.100 0.057 0.000 1.100 166 Y CB 1.200 39.696 38.460 0.061 0.000 1.179 166 Y HN 0.656 nan 8.280 nan 0.000 0.454 167 E N 4.267 124.176 120.200 -0.484 0.000 2.238 167 E HA -0.307 4.047 4.350 0.007 0.000 0.219 167 E C 0.992 177.570 176.600 -0.038 0.000 1.275 167 E CA 1.013 57.225 56.400 -0.313 0.000 0.714 167 E CB -1.369 28.093 29.700 -0.397 0.000 1.154 167 E HN 1.198 nan 8.360 nan 0.000 0.363 168 G N -1.096 107.677 108.800 -0.044 0.000 2.195 168 G HA2 -0.337 3.627 3.960 0.007 0.000 0.246 168 G HA3 -0.337 3.627 3.960 0.007 0.000 0.246 168 G C -0.255 174.369 174.900 -0.460 0.000 0.984 168 G CA 0.382 45.404 45.100 -0.130 0.000 0.633 168 G HN 0.308 nan 8.290 nan 0.000 0.525 169 Y N 0.949 121.250 120.300 0.001 0.000 2.376 169 Y HA 0.699 5.253 4.550 0.007 0.000 0.340 169 Y C 0.655 176.550 175.900 -0.008 0.000 0.965 169 Y CA -0.468 57.616 58.100 -0.027 0.000 1.078 169 Y CB 1.871 40.310 38.460 -0.035 0.000 1.193 169 Y HN 0.466 nan 8.280 nan 0.000 0.452 170 A N 3.664 126.524 122.820 0.065 0.000 2.466 170 A HA 0.424 4.748 4.320 0.007 0.000 0.238 170 A C -0.493 177.128 177.584 0.061 0.000 1.074 170 A CA -0.265 51.785 52.037 0.022 0.000 0.774 170 A CB 0.104 19.088 19.000 -0.028 0.000 1.015 170 A HN 0.827 nan 8.150 nan 0.000 0.498 171 L N 3.769 124.984 121.223 -0.013 0.000 2.314 171 L HA 0.247 4.591 4.340 0.007 0.000 0.275 171 L C -1.352 175.400 176.870 -0.196 0.000 1.068 171 L CA -1.691 53.101 54.840 -0.080 0.000 0.894 171 L CB 1.187 43.138 42.059 -0.181 0.000 1.275 171 L HN 0.609 nan 8.230 nan 0.000 0.432 172 P HA -0.272 nan 4.420 nan 0.000 0.217 172 P C 1.363 178.638 177.300 -0.042 0.000 1.158 172 P CA 1.738 64.834 63.100 -0.008 0.000 0.887 172 P CB -0.229 31.520 31.700 0.081 0.000 0.792 173 H N -0.603 118.475 119.070 0.012 0.000 2.489 173 H HA 0.149 4.709 4.556 0.007 0.000 0.293 173 H C 1.372 176.695 175.328 -0.008 0.000 1.066 173 H CA 1.436 57.484 56.048 0.002 0.000 1.305 173 H CB -0.763 28.997 29.762 -0.004 0.000 1.386 173 H HN 0.136 nan 8.280 nan 0.000 0.551 174 A N 1.168 123.665 122.820 -0.539 0.000 2.348 174 A HA 0.290 4.614 4.320 0.007 0.000 0.224 174 A C 1.052 178.536 177.584 -0.167 0.000 1.227 174 A CA -0.512 51.333 52.037 -0.321 0.000 0.885 174 A CB -0.046 18.701 19.000 -0.421 0.000 0.933 174 A HN 0.217 nan 8.150 nan 0.000 0.506 175 I N 1.294 121.788 120.570 -0.126 0.000 2.556 175 I HA 0.144 4.318 4.170 0.007 0.000 0.284 175 I C -0.256 175.865 176.117 0.006 0.000 1.114 175 I CA 0.486 61.757 61.300 -0.048 0.000 1.418 175 I CB 0.774 38.752 38.000 -0.036 0.000 1.394 175 I HN 0.176 nan 8.210 nan 0.000 0.552 176 L N 6.767 128.010 121.223 0.034 0.000 2.323 176 L HA 0.625 4.969 4.340 0.007 0.000 0.265 176 L C -0.211 176.695 176.870 0.060 0.000 1.012 176 L CA -0.878 53.980 54.840 0.029 0.000 0.820 176 L CB 2.143 44.194 42.059 -0.014 0.000 1.334 176 L HN 0.542 nan 8.230 nan 0.000 0.427 177 R N 1.936 122.423 120.500 -0.022 0.000 2.621 177 R HA 0.598 4.942 4.340 0.007 0.000 0.292 177 R C -1.720 174.476 176.300 -0.172 0.000 0.969 177 R CA -0.643 55.346 56.100 -0.186 0.000 0.887 177 R CB 1.919 32.099 30.300 -0.199 0.000 1.180 177 R HN 0.516 nan 8.270 nan 0.000 0.450 178 L N 4.197 125.292 121.223 -0.213 0.000 2.343 178 L HA 0.356 4.700 4.340 0.007 0.000 0.278 178 L C -0.736 176.049 176.870 -0.141 0.000 0.996 178 L CA -0.482 54.270 54.840 -0.147 0.000 0.831 178 L CB 1.811 43.793 42.059 -0.129 0.000 1.232 178 L HN 0.765 nan 8.230 nan 0.000 0.413 179 D N 6.616 126.952 120.400 -0.107 0.000 2.934 179 D HA 0.173 4.817 4.640 0.007 0.000 0.237 179 D C -0.393 175.892 176.300 -0.026 0.000 1.158 179 D CA 0.440 54.407 54.000 -0.055 0.000 0.971 179 D CB 0.452 41.201 40.800 -0.085 0.000 1.123 179 D HN 0.306 nan 8.370 nan 0.000 0.467 180 L N 0.299 121.492 121.223 -0.051 0.000 2.505 180 L HA 0.607 4.951 4.340 0.007 0.000 0.266 180 L C -1.531 175.303 176.870 -0.058 0.000 0.954 180 L CA -0.285 54.520 54.840 -0.058 0.000 0.852 180 L CB 1.735 43.739 42.059 -0.092 0.000 1.282 180 L HN 0.097 nan 8.230 nan 0.000 0.403 181 A N 2.818 125.613 122.820 -0.041 0.000 2.765 181 A HA 0.653 4.977 4.320 0.007 0.000 0.305 181 A C 0.763 178.344 177.584 -0.004 0.000 1.229 181 A CA 0.145 52.164 52.037 -0.029 0.000 0.653 181 A CB 0.158 19.136 19.000 -0.036 0.000 1.375 181 A HN 0.823 nan 8.150 nan 0.000 0.540 182 G N -0.798 108.002 108.800 0.001 0.000 2.469 182 G HA2 -0.063 3.901 3.960 0.007 0.000 0.219 182 G HA3 -0.063 3.901 3.960 0.007 0.000 0.219 182 G C 1.605 176.510 174.900 0.008 0.000 1.150 182 G CA 3.062 48.173 45.100 0.018 0.000 0.763 182 G HN 1.445 nan 8.290 nan 0.000 0.561 183 R N 1.112 121.595 120.500 -0.028 0.000 2.083 183 R HA -0.108 4.236 4.340 0.007 0.000 0.237 183 R C 2.194 178.484 176.300 -0.018 0.000 1.137 183 R CA 2.202 58.277 56.100 -0.043 0.000 0.951 183 R CB -1.533 28.712 30.300 -0.092 0.000 0.851 183 R HN 0.545 nan 8.270 nan 0.000 0.434 184 D N 0.743 121.135 120.400 -0.014 0.000 2.178 184 D HA -0.081 4.563 4.640 0.007 0.000 0.201 184 D C 2.041 178.373 176.300 0.053 0.000 0.980 184 D CA 1.419 55.422 54.000 0.004 0.000 0.842 184 D CB 0.006 40.793 40.800 -0.021 0.000 0.948 184 D HN 0.446 nan 8.370 nan 0.000 0.472 185 L N 0.711 121.975 121.223 0.068 0.000 2.109 185 L HA -0.099 4.245 4.340 0.007 0.000 0.207 185 L C 2.636 179.581 176.870 0.126 0.000 1.086 185 L CA 0.898 55.816 54.840 0.131 0.000 0.760 185 L CB -0.652 41.502 42.059 0.158 0.000 0.910 185 L HN -0.026 nan 8.230 nan 0.000 0.437 186 T N -0.637 113.960 114.554 0.071 0.000 2.708 186 T HA -0.167 4.187 4.350 0.007 0.000 0.266 186 T C 1.441 176.154 174.700 0.023 0.000 1.037 186 T CA 1.534 63.649 62.100 0.025 0.000 1.146 186 T CB -0.183 68.682 68.868 -0.005 0.000 0.865 186 T HN 0.296 nan 8.240 nan 0.000 0.435 187 D N 0.010 120.436 120.400 0.043 0.000 2.117 187 D HA -0.074 4.570 4.640 0.007 0.000 0.197 187 D C 1.691 178.056 176.300 0.109 0.000 0.987 187 D CA 0.866 54.898 54.000 0.053 0.000 0.829 187 D CB -0.414 40.412 40.800 0.043 0.000 0.961 187 D HN 0.366 nan 8.370 nan 0.000 0.460 188 Y N 0.820 121.115 120.300 -0.009 0.000 2.224 188 Y HA -0.166 4.386 4.550 0.005 0.000 0.289 188 Y C 2.213 178.107 175.900 -0.010 0.000 1.146 188 Y CA 1.094 59.193 58.100 -0.002 0.000 1.182 188 Y CB -0.444 38.020 38.460 0.008 0.000 0.983 188 Y HN -0.128 nan 8.280 nan 0.000 0.524 189 M N -0.253 119.308 119.600 -0.065 0.000 2.117 189 M HA -0.219 4.265 4.480 0.007 0.000 0.262 189 M C 2.129 178.348 176.300 -0.135 0.000 1.065 189 M CA 1.803 56.997 55.300 -0.177 0.000 1.114 189 M CB -0.540 31.988 32.600 -0.120 0.000 1.361 189 M HN 0.337 nan 8.290 nan 0.000 0.408 190 M N -0.436 119.127 119.600 -0.062 0.000 2.082 190 M HA -0.283 4.201 4.480 0.007 0.000 0.258 190 M C 2.282 178.601 176.300 0.031 0.000 1.069 190 M CA 1.883 57.186 55.300 0.004 0.000 1.102 190 M CB -0.628 31.994 32.600 0.037 0.000 1.336 190 M HN 0.244 nan 8.290 nan 0.000 0.404 191 K N 1.476 121.875 120.400 -0.001 0.000 1.985 191 K HA -0.174 4.150 4.320 0.007 0.000 0.210 191 K C 1.742 178.304 176.600 -0.062 0.000 1.047 191 K CA 1.958 58.243 56.287 -0.003 0.000 0.932 191 K CB -0.583 31.944 32.500 0.045 0.000 0.716 191 K HN 0.573 nan 8.250 nan 0.000 0.439 192 I N -1.112 119.339 120.570 -0.198 0.000 2.454 192 I HA -0.197 3.977 4.170 0.007 0.000 0.254 192 I C 2.133 178.189 176.117 -0.102 0.000 1.156 192 I CA 1.017 62.187 61.300 -0.216 0.000 1.433 192 I CB -0.388 37.361 38.000 -0.418 0.000 1.082 192 I HN 0.015 nan 8.210 nan 0.000 0.432 193 L N 1.689 122.892 121.223 -0.035 0.000 2.275 193 L HA -0.131 4.213 4.340 0.007 0.000 0.215 193 L C 2.934 179.893 176.870 0.148 0.000 1.119 193 L CA 1.873 56.785 54.840 0.121 0.000 0.790 193 L CB -0.691 41.493 42.059 0.208 0.000 0.919 193 L HN 0.549 nan 8.230 nan 0.000 0.443 194 T N -3.626 110.974 114.554 0.077 0.000 2.904 194 T HA -0.120 4.234 4.350 0.007 0.000 0.267 194 T C 1.972 176.645 174.700 -0.045 0.000 1.059 194 T CA 1.137 63.255 62.100 0.030 0.000 1.137 194 T CB -0.319 68.564 68.868 0.026 0.000 0.879 194 T HN 0.413 nan 8.240 nan 0.000 0.467 195 E N 1.674 121.843 120.200 -0.052 0.000 2.209 195 E HA -0.103 4.251 4.350 0.007 0.000 0.196 195 E C 2.085 178.619 176.600 -0.111 0.000 0.993 195 E CA 1.343 57.698 56.400 -0.074 0.000 0.819 195 E CB -0.803 28.852 29.700 -0.075 0.000 0.745 195 E HN 0.726 nan 8.360 nan 0.000 0.477 196 R N -1.571 118.847 120.500 -0.136 0.000 2.310 196 R HA 0.213 4.557 4.340 0.007 0.000 0.202 196 R C 1.577 177.599 176.300 -0.465 0.000 0.933 196 R CA 0.792 56.746 56.100 -0.243 0.000 1.054 196 R CB 0.016 30.211 30.300 -0.175 0.000 0.985 196 R HN 0.523 nan 8.270 nan 0.000 0.489 197 G N -0.187 108.420 108.800 -0.321 0.000 2.279 197 G HA2 -0.295 3.669 3.960 0.007 0.000 0.223 197 G HA3 -0.295 3.669 3.960 0.007 0.000 0.223 197 G C -0.162 174.584 174.900 -0.257 0.000 1.015 197 G CA -0.111 44.795 45.100 -0.325 0.000 0.621 197 G HN 0.370 nan 8.290 nan 0.000 0.506 198 Y N 2.299 122.587 120.300 -0.020 0.000 2.496 198 Y HA 0.502 5.056 4.550 0.006 0.000 0.334 198 Y C 1.063 176.886 175.900 -0.129 0.000 1.080 198 Y CA 0.296 58.343 58.100 -0.087 0.000 1.355 198 Y CB 0.749 39.284 38.460 0.125 0.000 1.193 198 Y HN 0.458 nan 8.280 nan 0.000 0.523 199 S N 4.772 120.376 115.700 -0.160 0.000 2.422 199 S HA 0.664 5.138 4.470 0.007 0.000 0.308 199 S C -0.927 173.469 174.600 -0.340 0.000 1.097 199 S CA -0.545 57.573 58.200 -0.136 0.000 1.099 199 S CB -0.052 63.090 63.200 -0.097 0.000 0.976 199 S HN 0.519 nan 8.310 nan 0.000 0.471 200 F N 2.690 122.663 119.950 0.038 0.000 2.460 200 F HA 0.442 4.971 4.527 0.003 0.000 0.341 200 F C 1.191 176.998 175.800 0.012 0.000 1.130 200 F CA -0.450 57.563 58.000 0.021 0.000 0.962 200 F CB 2.537 41.541 39.000 0.006 0.000 1.171 200 F HN 0.608 nan 8.300 nan 0.000 0.436 201 T N -3.323 111.317 114.554 0.143 0.000 3.029 201 T HA 0.101 4.455 4.350 0.007 0.000 0.256 201 T C 0.763 175.506 174.700 0.072 0.000 0.914 201 T CA 0.395 62.549 62.100 0.090 0.000 0.880 201 T CB -0.117 68.779 68.868 0.048 0.000 1.246 201 T HN 0.478 nan 8.240 nan 0.000 0.523 202 T N 0.330 114.929 114.554 0.075 0.000 2.788 202 T HA 0.348 4.702 4.350 0.007 0.000 0.280 202 T C 1.369 176.108 174.700 0.065 0.000 0.984 202 T CA 0.234 62.369 62.100 0.058 0.000 0.972 202 T CB 0.645 69.543 68.868 0.050 0.000 1.039 202 T HN 0.006 nan 8.240 nan 0.000 0.530 203 T N 1.002 115.586 114.554 0.050 0.000 2.708 203 T HA -0.003 4.351 4.350 0.007 0.000 0.266 203 T C 2.392 177.124 174.700 0.053 0.000 1.037 203 T CA 1.392 63.520 62.100 0.047 0.000 1.146 203 T CB -0.919 67.974 68.868 0.040 0.000 0.865 203 T HN 0.783 nan 8.240 nan 0.000 0.435 204 A N 1.424 124.278 122.820 0.057 0.000 1.972 204 A HA -0.125 4.199 4.320 0.007 0.000 0.219 204 A C 2.168 179.809 177.584 0.096 0.000 1.169 204 A CA 1.546 53.621 52.037 0.064 0.000 0.635 204 A CB -0.465 18.570 19.000 0.059 0.000 0.810 204 A HN 0.577 nan 8.150 nan 0.000 0.446 205 E N -0.888 119.394 120.200 0.135 0.000 2.107 205 E HA -0.144 4.210 4.350 0.007 0.000 0.191 205 E C 2.269 178.951 176.600 0.137 0.000 0.982 205 E CA 0.825 57.380 56.400 0.258 0.000 0.809 205 E CB -0.148 29.755 29.700 0.339 0.000 0.756 205 E HN 0.576 nan 8.360 nan 0.000 0.459 206 R N 1.070 121.617 120.500 0.079 0.000 2.120 206 R HA -0.190 4.155 4.340 0.007 0.000 0.234 206 R C 1.868 178.145 176.300 -0.039 0.000 1.123 206 R CA 1.310 57.414 56.100 0.007 0.000 0.975 206 R CB 0.091 30.402 30.300 0.018 0.000 0.866 206 R HN 0.040 nan 8.270 nan 0.000 0.446 207 E N 0.340 120.537 120.200 -0.005 0.000 2.077 207 E HA -0.139 4.215 4.350 0.007 0.000 0.193 207 E C 1.809 178.381 176.600 -0.046 0.000 0.989 207 E CA 1.326 57.719 56.400 -0.012 0.000 0.800 207 E CB -0.027 29.685 29.700 0.020 0.000 0.746 207 E HN 0.342 nan 8.360 nan 0.000 0.452 208 I N -0.305 120.234 120.570 -0.051 0.000 2.179 208 I HA -0.275 3.900 4.170 0.007 0.000 0.242 208 I C 2.094 178.002 176.117 -0.348 0.000 1.088 208 I CA 0.792 62.027 61.300 -0.108 0.000 1.357 208 I CB -0.245 37.732 38.000 -0.037 0.000 1.051 208 I HN 0.047 nan 8.210 nan 0.000 0.409 209 V N 0.835 120.483 119.914 -0.442 0.000 2.343 209 V HA -0.298 3.826 4.120 0.007 0.000 0.247 209 V C 2.630 178.558 176.094 -0.277 0.000 1.051 209 V CA 2.026 64.035 62.300 -0.485 0.000 1.036 209 V CB -0.798 30.776 31.823 -0.414 0.000 0.654 209 V HN 0.422 nan 8.190 nan 0.000 0.451 210 R N 0.231 120.629 120.500 -0.170 0.000 2.091 210 R HA -0.241 4.103 4.340 0.007 0.000 0.238 210 R C 2.114 178.348 176.300 -0.109 0.000 1.136 210 R CA 2.323 58.360 56.100 -0.104 0.000 0.959 210 R CB -0.473 29.789 30.300 -0.063 0.000 0.856 210 R HN 0.595 nan 8.270 nan 0.000 0.437 211 D N -0.094 120.237 120.400 -0.114 0.000 2.117 211 D HA -0.141 4.503 4.640 0.007 0.000 0.197 211 D C 1.829 178.044 176.300 -0.142 0.000 0.987 211 D CA 1.354 55.311 54.000 -0.071 0.000 0.829 211 D CB 0.015 40.827 40.800 0.020 0.000 0.961 211 D HN 0.327 nan 8.370 nan 0.000 0.460 212 I N 0.150 120.509 120.570 -0.352 0.000 2.226 212 I HA -0.233 3.941 4.170 0.007 0.000 0.245 212 I C 2.453 178.467 176.117 -0.172 0.000 1.100 212 I CA 1.001 62.031 61.300 -0.450 0.000 1.374 212 I CB -0.256 37.350 38.000 -0.655 0.000 1.057 212 I HN 0.055 nan 8.210 nan 0.000 0.413 213 K N 1.240 121.572 120.400 -0.113 0.000 2.057 213 K HA -0.209 4.115 4.320 0.007 0.000 0.207 213 K C 1.830 178.470 176.600 0.067 0.000 1.049 213 K CA 1.645 57.956 56.287 0.041 0.000 0.931 213 K CB -0.010 32.529 32.500 0.065 0.000 0.714 213 K HN 0.366 nan 8.250 nan 0.000 0.440 214 E N -0.166 120.012 120.200 -0.037 0.000 2.285 214 E HA -0.120 4.234 4.350 0.007 0.000 0.194 214 E C 1.762 178.350 176.600 -0.021 0.000 0.997 214 E CA 0.822 57.171 56.400 -0.085 0.000 0.845 214 E CB 0.243 29.886 29.700 -0.096 0.000 0.782 214 E HN 0.241 nan 8.360 nan 0.000 0.491 215 K N -0.054 120.359 120.400 0.021 0.000 2.244 215 K HA 0.155 4.479 4.320 0.007 0.000 0.200 215 K C 1.600 178.263 176.600 0.106 0.000 1.052 215 K CA 0.339 56.666 56.287 0.066 0.000 0.980 215 K CB 0.567 33.130 32.500 0.105 0.000 0.838 215 K HN -0.003 nan 8.250 nan 0.000 0.481 216 L N -0.246 121.044 121.223 0.112 0.000 2.817 216 L HA 0.385 4.729 4.340 0.007 0.000 0.248 216 L C 0.534 177.555 176.870 0.251 0.000 1.133 216 L CA -0.528 54.411 54.840 0.164 0.000 0.935 216 L CB 0.599 42.732 42.059 0.124 0.000 1.266 216 L HN -0.044 nan 8.230 nan 0.000 0.535 217 A N 0.703 123.674 122.820 0.252 0.000 2.313 217 A HA 0.516 4.840 4.320 0.007 0.000 0.261 217 A C -0.727 177.140 177.584 0.473 0.000 1.090 217 A CA 0.113 52.326 52.037 0.292 0.000 0.807 217 A CB 0.173 19.378 19.000 0.341 0.000 1.055 217 A HN 0.342 nan 8.150 nan 0.000 0.492 218 Y N -2.669 117.769 120.300 0.229 0.000 2.662 218 Y HA 0.539 5.093 4.550 0.007 0.000 0.334 218 Y C -1.360 174.616 175.900 0.127 0.000 1.185 218 Y CA -1.398 56.832 58.100 0.216 0.000 1.074 218 Y CB 0.481 39.051 38.460 0.182 0.000 1.330 218 Y HN 0.425 nan 8.280 nan 0.000 0.458 219 V N 3.068 123.133 119.914 0.252 0.000 2.383 219 V HA 0.724 4.848 4.120 0.007 0.000 0.275 219 V C 0.510 176.701 176.094 0.162 0.000 1.036 219 V CA -0.177 62.183 62.300 0.099 0.000 0.889 219 V CB 0.742 32.640 31.823 0.126 0.000 0.985 219 V HN 1.038 nan 8.190 nan 0.000 0.459 220 A N 4.373 127.216 122.820 0.039 0.000 2.425 220 A HA 0.410 4.734 4.320 0.007 0.000 0.249 220 A C 0.910 178.458 177.584 -0.059 0.000 1.084 220 A CA -0.288 51.756 52.037 0.012 0.000 0.781 220 A CB 0.351 19.250 19.000 -0.167 0.000 1.019 220 A HN 0.837 nan 8.150 nan 0.000 0.490 221 L N 0.954 122.148 121.223 -0.048 0.000 2.056 221 L HA 0.014 4.358 4.340 0.007 0.000 0.207 221 L C 0.476 177.278 176.870 -0.113 0.000 1.078 221 L CA 2.293 57.078 54.840 -0.091 0.000 0.749 221 L CB -0.269 41.754 42.059 -0.061 0.000 0.901 221 L HN 0.769 nan 8.230 nan 0.000 0.433 222 D N -1.505 118.847 120.400 -0.081 0.000 2.440 222 D HA 0.057 4.701 4.640 0.007 0.000 0.252 222 D C 0.830 177.120 176.300 -0.016 0.000 1.180 222 D CA -0.521 53.446 54.000 -0.055 0.000 0.894 222 D CB 0.402 41.167 40.800 -0.058 0.000 1.111 222 D HN 0.035 nan 8.370 nan 0.000 0.544 223 F N 3.340 123.206 119.950 -0.139 0.000 2.025 223 F HA -0.201 4.330 4.527 0.007 0.000 0.297 223 F C 1.811 177.592 175.800 -0.031 0.000 1.132 223 F CA 1.793 59.746 58.000 -0.078 0.000 1.191 223 F CB -0.215 38.803 39.000 0.030 0.000 0.963 223 F HN 0.390 nan 8.300 nan 0.000 0.481 224 E N 0.217 120.377 120.200 -0.067 0.000 2.055 224 E HA -0.346 4.008 4.350 0.007 0.000 0.209 224 E C 2.465 178.963 176.600 -0.171 0.000 1.036 224 E CA 2.721 59.028 56.400 -0.155 0.000 0.849 224 E CB -1.168 28.511 29.700 -0.036 0.000 0.767 224 E HN 0.589 nan 8.360 nan 0.000 0.461 225 Q N 0.421 120.152 119.800 -0.115 0.000 2.197 225 Q HA -0.234 4.110 4.340 0.007 0.000 0.207 225 Q C 2.103 178.012 176.000 -0.151 0.000 0.984 225 Q CA 2.205 57.944 55.803 -0.106 0.000 0.869 225 Q CB -0.751 27.938 28.738 -0.081 0.000 0.906 225 Q HN 0.379 nan 8.270 nan 0.000 0.426 226 E N -0.832 119.216 120.200 -0.253 0.000 2.112 226 E HA -0.034 4.320 4.350 0.007 0.000 0.190 226 E C 2.019 178.480 176.600 -0.231 0.000 0.979 226 E CA 1.174 57.327 56.400 -0.412 0.000 0.814 226 E CB -0.002 29.151 29.700 -0.912 0.000 0.762 226 E HN 0.592 nan 8.360 nan 0.000 0.460 227 M N -0.022 119.462 119.600 -0.194 0.000 2.099 227 M HA -0.036 4.448 4.480 0.007 0.000 0.262 227 M C 2.341 178.625 176.300 -0.026 0.000 1.067 227 M CA 1.454 56.736 55.300 -0.030 0.000 1.124 227 M CB -1.171 31.271 32.600 -0.263 0.000 1.353 227 M HN 0.226 nan 8.290 nan 0.000 0.410 228 A N 0.510 123.285 122.820 -0.075 0.000 1.869 228 A HA -0.223 4.101 4.320 0.007 0.000 0.218 228 A C 2.323 179.896 177.584 -0.017 0.000 1.203 228 A CA 2.853 54.863 52.037 -0.045 0.000 0.638 228 A CB -1.417 17.551 19.000 -0.053 0.000 0.831 228 A HN 0.509 nan 8.150 nan 0.000 0.450 229 T N 0.300 114.841 114.554 -0.021 0.000 2.635 229 T HA -0.110 4.244 4.350 0.007 0.000 0.267 229 T C 2.203 176.931 174.700 0.046 0.000 1.040 229 T CA 2.100 64.202 62.100 0.004 0.000 1.156 229 T CB -0.627 68.236 68.868 -0.009 0.000 0.863 229 T HN 0.684 nan 8.240 nan 0.000 0.430 230 A N 1.380 124.258 122.820 0.097 0.000 1.902 230 A HA 0.149 4.473 4.320 0.007 0.000 0.217 230 A C 2.622 180.248 177.584 0.070 0.000 1.181 230 A CA 1.865 53.984 52.037 0.137 0.000 0.623 230 A CB -1.062 18.090 19.000 0.252 0.000 0.818 230 A HN 0.531 nan 8.150 nan 0.000 0.443 231 A N -0.984 121.861 122.820 0.041 0.000 2.015 231 A HA 0.044 4.368 4.320 0.007 0.000 0.219 231 A C 2.297 179.888 177.584 0.012 0.000 1.163 231 A CA 1.867 53.913 52.037 0.015 0.000 0.646 231 A CB -0.426 18.572 19.000 -0.003 0.000 0.806 231 A HN 0.444 nan 8.150 nan 0.000 0.448 232 S N -0.907 114.801 115.700 0.014 0.000 2.456 232 S HA 0.129 4.603 4.470 0.007 0.000 0.224 232 S C 1.002 175.611 174.600 0.015 0.000 1.035 232 S CA 0.525 58.731 58.200 0.010 0.000 0.940 232 S CB -0.018 63.184 63.200 0.004 0.000 0.799 232 S HN 0.818 nan 8.310 nan 0.000 0.508 233 S N -0.046 115.669 115.700 0.025 0.000 2.697 233 S HA 0.558 5.032 4.470 0.007 0.000 0.289 233 S C -0.064 174.560 174.600 0.040 0.000 1.149 233 S CA -0.537 57.679 58.200 0.027 0.000 0.850 233 S CB 1.626 64.841 63.200 0.024 0.000 1.151 233 S HN -0.042 nan 8.310 nan 0.000 0.491 234 S N -0.412 115.312 115.700 0.039 0.000 2.552 234 S HA 0.448 4.922 4.470 0.007 0.000 0.246 234 S C 1.216 175.850 174.600 0.057 0.000 1.019 234 S CA 0.002 58.232 58.200 0.050 0.000 1.045 234 S CB -1.080 62.145 63.200 0.041 0.000 0.784 234 S HN 0.935 nan 8.310 nan 0.000 0.453 235 A N 1.003 123.858 122.820 0.058 0.000 1.929 235 A HA 0.164 4.488 4.320 0.007 0.000 0.216 235 A C 1.605 179.238 177.584 0.081 0.000 1.176 235 A CA 0.892 52.962 52.037 0.056 0.000 0.628 235 A CB -0.325 18.700 19.000 0.042 0.000 0.816 235 A HN 0.553 nan 8.150 nan 0.000 0.444 236 L N 0.703 121.999 121.223 0.122 0.000 2.558 236 L HA 0.118 4.462 4.340 0.007 0.000 0.225 236 L C 0.667 177.651 176.870 0.189 0.000 1.128 236 L CA 0.345 55.300 54.840 0.191 0.000 0.868 236 L CB -0.843 41.399 42.059 0.305 0.000 1.006 236 L HN 0.421 nan 8.230 nan 0.000 0.454 237 E N 0.289 120.569 120.200 0.134 0.000 2.390 237 E HA 0.249 4.603 4.350 0.007 0.000 0.261 237 E C -0.204 176.464 176.600 0.114 0.000 1.076 237 E CA -0.059 56.412 56.400 0.120 0.000 0.905 237 E CB 1.048 30.805 29.700 0.094 0.000 0.984 237 E HN -0.139 nan 8.360 nan 0.000 0.427 238 K N 0.176 120.645 120.400 0.116 0.000 2.512 238 K HA 0.367 4.691 4.320 0.007 0.000 0.263 238 K C -1.198 175.469 176.600 0.111 0.000 0.966 238 K CA -0.518 55.835 56.287 0.111 0.000 0.851 238 K CB 2.407 34.985 32.500 0.130 0.000 1.395 238 K HN 0.314 nan 8.250 nan 0.000 0.440 239 S N 0.993 116.754 115.700 0.102 0.000 2.565 239 S HA 0.515 4.989 4.470 0.007 0.000 0.290 239 S C -1.697 172.987 174.600 0.140 0.000 1.150 239 S CA -0.455 57.805 58.200 0.100 0.000 1.058 239 S CB 0.466 63.702 63.200 0.059 0.000 1.032 239 S HN 0.458 nan 8.310 nan 0.000 0.510 240 Y N 1.804 122.097 120.300 -0.012 0.000 2.346 240 Y HA 0.361 4.915 4.550 0.007 0.000 0.332 240 Y C -0.352 175.531 175.900 -0.028 0.000 0.985 240 Y CA -0.531 57.553 58.100 -0.026 0.000 1.112 240 Y CB 0.997 39.425 38.460 -0.053 0.000 1.170 240 Y HN 0.528 nan 8.280 nan 0.000 0.447 241 E N 6.572 126.421 120.200 -0.586 0.000 2.194 241 E HA 0.260 4.614 4.350 0.007 0.000 0.284 241 E C -0.723 175.589 176.600 -0.480 0.000 1.035 241 E CA -0.292 55.878 56.400 -0.384 0.000 0.836 241 E CB 1.036 30.574 29.700 -0.271 0.000 1.070 241 E HN 0.737 nan 8.360 nan 0.000 0.401 242 L N 4.626 125.762 121.223 -0.144 0.000 2.475 242 L HA 0.131 4.475 4.340 0.007 0.000 0.253 242 L C -1.285 175.570 176.870 -0.025 0.000 1.198 242 L CA -1.583 53.262 54.840 0.008 0.000 0.814 242 L CB 0.014 42.138 42.059 0.109 0.000 1.134 242 L HN 0.389 nan 8.230 nan 0.000 0.478 243 P HA -0.169 nan 4.420 nan 0.000 0.217 243 P C 0.222 177.525 177.300 0.004 0.000 1.148 243 P CA 1.248 64.358 63.100 0.016 0.000 0.828 243 P CB 0.042 31.769 31.700 0.046 0.000 0.783 244 D N -1.586 118.820 120.400 0.011 0.000 2.196 244 D HA 0.104 4.748 4.640 0.007 0.000 0.228 244 D C 1.784 178.078 176.300 -0.009 0.000 1.028 244 D CA 1.395 55.397 54.000 0.003 0.000 0.924 244 D CB -1.057 39.749 40.800 0.009 0.000 1.025 244 D HN 0.166 nan 8.370 nan 0.000 0.438 245 G N -1.552 107.243 108.800 -0.008 0.000 3.858 245 G HA2 -0.051 3.913 3.960 0.007 0.000 0.164 245 G HA3 -0.051 3.913 3.960 0.007 0.000 0.164 245 G C -0.112 174.780 174.900 -0.013 0.000 1.116 245 G CA -0.372 44.718 45.100 -0.017 0.000 0.830 245 G HN 0.274 nan 8.290 nan 0.000 0.666 246 Q N 1.085 120.886 119.800 0.001 0.000 2.386 246 Q HA 0.387 4.731 4.340 0.007 0.000 0.282 246 Q C -0.765 175.239 176.000 0.006 0.000 1.050 246 Q CA 0.462 56.272 55.803 0.013 0.000 0.918 246 Q CB 1.017 29.770 28.738 0.024 0.000 1.266 246 Q HN 0.050 nan 8.270 nan 0.000 0.423 247 V N 6.093 126.017 119.914 0.017 0.000 2.487 247 V HA 0.402 4.526 4.120 0.007 0.000 0.298 247 V C 0.058 176.174 176.094 0.036 0.000 1.028 247 V CA -0.646 61.663 62.300 0.015 0.000 0.860 247 V CB 1.399 33.230 31.823 0.013 0.000 0.991 247 V HN 0.663 nan 8.190 nan 0.000 0.427 248 I N 1.314 121.890 120.570 0.011 0.000 2.822 248 I HA 0.715 4.889 4.170 0.007 0.000 0.312 248 I C -0.199 175.958 176.117 0.067 0.000 1.011 248 I CA -0.404 60.854 61.300 -0.070 0.000 1.105 248 I CB 2.102 39.778 38.000 -0.541 0.000 1.291 248 I HN 0.402 nan 8.210 nan 0.000 0.474 249 T N 4.974 119.644 114.554 0.193 0.000 2.786 249 T HA 0.496 4.850 4.350 0.007 0.000 0.283 249 T C -0.458 174.367 174.700 0.209 0.000 0.992 249 T CA -0.297 61.912 62.100 0.181 0.000 0.954 249 T CB 1.125 70.096 68.868 0.172 0.000 0.934 249 T HN 0.531 nan 8.240 nan 0.000 0.440 250 I N 3.204 123.855 120.570 0.135 0.000 2.354 250 I HA 0.708 4.882 4.170 0.007 0.000 0.292 250 I C 0.570 176.738 176.117 0.085 0.000 0.989 250 I CA -0.207 61.157 61.300 0.106 0.000 1.188 250 I CB 0.964 38.992 38.000 0.046 0.000 1.342 250 I HN 0.718 nan 8.210 nan 0.000 0.457 251 G N 4.744 113.573 108.800 0.049 0.000 3.392 251 G HA2 0.035 3.999 3.960 0.007 0.000 0.188 251 G HA3 0.035 3.999 3.960 0.007 0.000 0.188 251 G C 0.624 175.496 174.900 -0.047 0.000 1.485 251 G CA 0.036 45.157 45.100 0.035 0.000 0.943 251 G HN 0.790 nan 8.290 nan 0.000 0.627 252 N N 0.328 118.940 118.700 -0.146 0.000 2.635 252 N HA -0.075 4.669 4.740 0.007 0.000 0.191 252 N C 1.280 176.318 175.510 -0.787 0.000 1.155 252 N CA 0.996 53.702 53.050 -0.574 0.000 0.927 252 N CB 0.020 38.224 38.487 -0.470 0.000 0.976 252 N HN 0.357 nan 8.380 nan 0.000 0.448 253 E N 1.146 121.118 120.200 -0.380 0.000 2.204 253 E HA -0.071 4.283 4.350 0.007 0.000 0.194 253 E C 1.796 178.208 176.600 -0.313 0.000 0.989 253 E CA 0.722 56.927 56.400 -0.325 0.000 0.824 253 E CB 0.043 29.626 29.700 -0.195 0.000 0.756 253 E HN 0.453 nan 8.360 nan 0.000 0.477 254 R N -0.224 120.122 120.500 -0.257 0.000 2.105 254 R HA -0.155 4.189 4.340 0.007 0.000 0.239 254 R C 1.743 177.876 176.300 -0.279 0.000 1.135 254 R CA 1.758 57.773 56.100 -0.143 0.000 0.967 254 R CB -0.369 29.975 30.300 0.074 0.000 0.861 254 R HN 0.387 nan 8.270 nan 0.000 0.442 255 F N -1.920 117.801 119.950 -0.381 0.000 2.727 255 F HA 0.388 4.920 4.527 0.008 0.000 0.302 255 F C 1.790 177.528 175.800 -0.104 0.000 1.107 255 F CA -0.623 57.114 58.000 -0.438 0.000 1.277 255 F CB -0.083 38.547 39.000 -0.617 0.000 1.079 255 F HN -0.330 nan 8.300 nan 0.000 0.594 256 R N 0.226 120.568 120.500 -0.264 0.000 2.092 256 R HA -0.094 4.250 4.340 0.007 0.000 0.231 256 R C 2.351 178.741 176.300 0.150 0.000 1.119 256 R CA 1.343 57.490 56.100 0.079 0.000 0.970 256 R CB -0.920 29.331 30.300 -0.081 0.000 0.864 256 R HN 0.573 nan 8.270 nan 0.000 0.440 257 C N 1.695 120.971 119.300 -0.040 0.000 2.440 257 C HA -0.033 4.431 4.460 0.007 0.000 0.282 257 C C -0.495 174.482 174.990 -0.022 0.000 1.223 257 C CA 0.882 59.918 59.018 0.030 0.000 1.744 257 C CB -1.037 26.653 27.740 -0.084 0.000 2.061 257 C HN 0.292 nan 8.230 nan 0.000 0.456 258 P HA -0.089 nan 4.420 nan 0.000 0.222 258 P C 1.139 178.265 177.300 -0.290 0.000 1.147 258 P CA 1.745 64.493 63.100 -0.587 0.000 0.790 258 P CB -0.361 30.557 31.700 -1.302 0.000 0.780 259 E N 1.202 121.274 120.200 -0.213 0.000 2.209 259 E HA -0.166 4.188 4.350 0.007 0.000 0.196 259 E C 1.986 178.279 176.600 -0.511 0.000 0.993 259 E CA 1.325 57.520 56.400 -0.341 0.000 0.819 259 E CB -1.146 28.159 29.700 -0.659 0.000 0.745 259 E HN 0.150 nan 8.360 nan 0.000 0.477 260 A N 0.199 122.783 122.820 -0.392 0.000 2.024 260 A HA -0.146 4.178 4.320 0.007 0.000 0.220 260 A C 2.160 179.515 177.584 -0.381 0.000 1.164 260 A CA 1.240 53.004 52.037 -0.455 0.000 0.643 260 A CB -0.620 18.205 19.000 -0.292 0.000 0.806 260 A HN 0.372 nan 8.150 nan 0.000 0.451 261 L N -2.255 118.750 121.223 -0.364 0.000 2.131 261 L HA -0.149 4.196 4.340 0.007 0.000 0.210 261 L C 2.062 178.586 176.870 -0.578 0.000 1.092 261 L CA 1.195 55.751 54.840 -0.473 0.000 0.759 261 L CB -0.361 41.326 42.059 -0.619 0.000 0.903 261 L HN 0.462 nan 8.230 nan 0.000 0.435 262 F N -1.147 118.639 119.950 -0.273 0.000 2.656 262 F HA 0.083 4.615 4.527 0.008 0.000 0.291 262 F C 1.040 176.694 175.800 -0.242 0.000 1.122 262 F CA 0.117 57.980 58.000 -0.228 0.000 1.427 262 F CB 0.221 38.988 39.000 -0.389 0.000 1.125 262 F HN -0.004 nan 8.300 nan 0.000 0.583 263 Q N 0.653 120.253 119.800 -0.333 0.000 2.965 263 Q HA 0.205 4.549 4.340 0.007 0.000 0.288 263 Q C -2.169 173.604 176.000 -0.378 0.000 0.974 263 Q CA -1.578 53.976 55.803 -0.416 0.000 0.849 263 Q CB 1.062 29.307 28.738 -0.823 0.000 1.280 263 Q HN 0.036 nan 8.270 nan 0.000 0.441 264 P HA -0.228 nan 4.420 nan 0.000 0.222 264 P C 1.425 178.679 177.300 -0.077 0.000 1.142 264 P CA 1.414 64.423 63.100 -0.152 0.000 0.788 264 P CB 0.188 31.822 31.700 -0.110 0.000 0.767 265 S N -1.758 113.934 115.700 -0.012 0.000 2.442 265 S HA -0.156 4.319 4.470 0.007 0.000 0.236 265 S C 1.841 176.536 174.600 0.158 0.000 1.007 265 S CA 0.766 59.010 58.200 0.072 0.000 0.965 265 S CB -1.857 61.412 63.200 0.114 0.000 0.773 265 S HN 0.168 nan 8.310 nan 0.000 0.504 266 F N 1.159 121.011 119.950 -0.163 0.000 2.307 266 F HA 0.096 4.626 4.527 0.005 0.000 0.301 266 F C 1.442 177.015 175.800 -0.378 0.000 1.076 266 F CA 0.486 58.338 58.000 -0.248 0.000 1.383 266 F CB -0.080 38.692 39.000 -0.379 0.000 1.055 266 F HN 0.233 nan 8.300 nan 0.000 0.526 267 L N -0.610 120.536 121.223 -0.128 0.000 2.910 267 L HA 0.349 4.693 4.340 0.007 0.000 0.252 267 L C 1.231 178.061 176.870 -0.067 0.000 1.195 267 L CA 0.059 54.798 54.840 -0.168 0.000 1.003 267 L CB 0.023 41.965 42.059 -0.195 0.000 1.328 267 L HN 0.151 nan 8.230 nan 0.000 0.540 268 G N 1.018 109.801 108.800 -0.028 0.000 2.273 268 G HA2 -0.303 3.661 3.960 0.007 0.000 0.280 268 G HA3 -0.303 3.661 3.960 0.007 0.000 0.280 268 G C 0.069 174.958 174.900 -0.019 0.000 1.047 268 G CA 0.300 45.394 45.100 -0.011 0.000 0.869 268 G HN 0.318 nan 8.290 nan 0.000 0.502 269 M N -0.749 118.834 119.600 -0.028 0.000 2.363 269 M HA 0.576 5.060 4.480 0.007 0.000 0.343 269 M C 1.389 177.674 176.300 -0.025 0.000 1.165 269 M CA 0.300 55.579 55.300 -0.034 0.000 1.046 269 M CB 1.408 33.975 32.600 -0.055 0.000 1.648 269 M HN 0.369 nan 8.290 nan 0.000 0.452 270 E N 1.172 121.358 120.200 -0.023 0.000 2.230 270 E HA 0.024 4.378 4.350 0.007 0.000 0.192 270 E C 0.729 177.315 176.600 -0.023 0.000 0.987 270 E CA 0.813 57.203 56.400 -0.016 0.000 0.841 270 E CB -0.287 29.405 29.700 -0.014 0.000 0.783 270 E HN 0.826 nan 8.360 nan 0.000 0.481 271 S N -0.071 115.608 115.700 -0.035 0.000 2.572 271 S HA 0.477 4.951 4.470 0.007 0.000 0.267 271 S C 0.827 175.400 174.600 -0.045 0.000 1.361 271 S CA -0.199 57.976 58.200 -0.042 0.000 1.009 271 S CB 1.023 64.190 63.200 -0.055 0.000 0.888 271 S HN 0.956 nan 8.310 nan 0.000 0.553 272 A N 1.272 124.063 122.820 -0.049 0.000 2.366 272 A HA 0.613 4.937 4.320 0.007 0.000 0.249 272 A C 0.978 178.521 177.584 -0.068 0.000 1.084 272 A CA -0.173 51.829 52.037 -0.058 0.000 0.794 272 A CB -0.620 18.336 19.000 -0.073 0.000 1.034 272 A HN 1.197 nan 8.150 nan 0.000 0.491 273 G N -0.482 108.297 108.800 -0.035 0.000 2.684 273 G HA2 0.353 4.317 3.960 0.007 0.000 0.255 273 G HA3 0.353 4.317 3.960 0.007 0.000 0.255 273 G C 1.050 175.939 174.900 -0.018 0.000 1.219 273 G CA 0.056 45.169 45.100 0.022 0.000 0.901 273 G HN 1.190 nan 8.290 nan 0.000 0.548 274 I N -1.682 118.852 120.570 -0.061 0.000 2.286 274 I HA -0.207 3.967 4.170 0.007 0.000 0.248 274 I C 2.368 178.525 176.117 0.068 0.000 1.115 274 I CA 1.937 63.190 61.300 -0.080 0.000 1.392 274 I CB -0.649 37.207 38.000 -0.241 0.000 1.065 274 I HN 0.634 nan 8.210 nan 0.000 0.418 275 H N 1.235 120.330 119.070 0.042 0.000 2.357 275 H HA -0.060 4.499 4.556 0.006 0.000 0.301 275 H C 1.695 177.104 175.328 0.135 0.000 1.082 275 H CA 1.793 57.931 56.048 0.150 0.000 1.342 275 H CB -1.007 28.904 29.762 0.248 0.000 1.389 275 H HN 0.532 nan 8.280 nan 0.000 0.511 276 E N 0.304 120.128 120.200 -0.626 0.000 2.150 276 E HA -0.076 4.278 4.350 0.007 0.000 0.193 276 E C 1.853 178.421 176.600 -0.053 0.000 0.985 276 E CA 1.316 57.526 56.400 -0.316 0.000 0.814 276 E CB 0.209 29.675 29.700 -0.391 0.000 0.752 276 E HN 0.547 nan 8.360 nan 0.000 0.466 277 T N 0.023 114.535 114.554 -0.071 0.000 2.821 277 T HA -0.104 4.250 4.350 0.007 0.000 0.267 277 T C 1.914 176.608 174.700 -0.011 0.000 1.046 277 T CA 1.476 63.555 62.100 -0.035 0.000 1.139 277 T CB -0.279 68.558 68.868 -0.051 0.000 0.871 277 T HN 0.153 nan 8.240 nan 0.000 0.454 278 T N 1.110 115.676 114.554 0.020 0.000 2.737 278 T HA -0.097 4.257 4.350 0.007 0.000 0.265 278 T C 1.638 176.351 174.700 0.021 0.000 1.038 278 T CA 1.218 63.334 62.100 0.026 0.000 1.144 278 T CB -0.531 68.383 68.868 0.077 0.000 0.866 278 T HN 0.486 nan 8.240 nan 0.000 0.434 279 Y N 2.353 122.641 120.300 -0.019 0.000 2.165 279 Y HA -0.178 4.376 4.550 0.006 0.000 0.286 279 Y C 2.048 177.925 175.900 -0.038 0.000 1.155 279 Y CA 1.435 59.534 58.100 -0.002 0.000 1.164 279 Y CB -0.749 37.738 38.460 0.045 0.000 0.978 279 Y HN 0.272 nan 8.280 nan 0.000 0.513 280 N N -0.840 117.810 118.700 -0.084 0.000 2.120 280 N HA -0.193 4.551 4.740 0.007 0.000 0.188 280 N C 1.960 177.359 175.510 -0.186 0.000 1.024 280 N CA 1.242 54.201 53.050 -0.152 0.000 0.852 280 N CB -0.244 38.226 38.487 -0.027 0.000 1.003 280 N HN 0.231 nan 8.380 nan 0.000 0.424 281 S N 0.837 116.451 115.700 -0.144 0.000 2.356 281 S HA -0.032 4.442 4.470 0.007 0.000 0.223 281 S C 1.961 176.440 174.600 -0.201 0.000 1.032 281 S CA 0.718 58.833 58.200 -0.142 0.000 1.005 281 S CB -0.149 62.987 63.200 -0.107 0.000 0.867 281 S HN 0.235 nan 8.310 nan 0.000 0.449 282 I N 1.356 121.764 120.570 -0.271 0.000 2.163 282 I HA -0.217 3.957 4.170 0.007 0.000 0.243 282 I C 2.143 178.064 176.117 -0.328 0.000 1.085 282 I CA 1.031 62.122 61.300 -0.349 0.000 1.347 282 I CB -0.303 37.360 38.000 -0.562 0.000 1.044 282 I HN 0.300 nan 8.210 nan 0.000 0.408 283 M N 0.256 119.611 119.600 -0.409 0.000 2.446 283 M HA -0.151 4.333 4.480 0.007 0.000 0.263 283 M C 1.851 178.056 176.300 -0.158 0.000 1.066 283 M CA 1.475 56.588 55.300 -0.311 0.000 1.087 283 M CB -1.000 31.345 32.600 -0.426 0.000 1.406 283 M HN 0.203 nan 8.290 nan 0.000 0.459 284 K N -0.946 119.376 120.400 -0.129 0.000 2.459 284 K HA 0.064 4.388 4.320 0.007 0.000 0.193 284 K C 0.468 177.091 176.600 0.038 0.000 1.030 284 K CA -0.013 56.256 56.287 -0.030 0.000 1.026 284 K CB 0.176 32.664 32.500 -0.019 0.000 0.809 284 K HN 0.285 nan 8.250 nan 0.000 0.504 285 C N 1.450 120.729 119.300 -0.035 0.000 2.382 285 C HA 0.161 4.625 4.460 0.007 0.000 0.363 285 C C 0.530 175.506 174.990 -0.023 0.000 1.213 285 C CA -1.302 57.716 59.018 0.001 0.000 2.363 285 C CB 0.837 28.528 27.740 -0.082 0.000 2.397 285 C HN 0.408 nan 8.230 nan 0.000 0.573 286 D N 0.573 120.954 120.400 -0.031 0.000 2.493 286 D HA 0.048 4.692 4.640 0.007 0.000 0.240 286 D C 1.211 177.471 176.300 -0.065 0.000 1.142 286 D CA -0.026 53.938 54.000 -0.060 0.000 0.872 286 D CB 0.905 41.648 40.800 -0.094 0.000 1.173 286 D HN 0.348 nan 8.370 nan 0.000 0.467 287 V N 2.444 122.335 119.914 -0.039 0.000 2.370 287 V HA -0.289 3.835 4.120 0.007 0.000 0.252 287 V C 1.752 177.836 176.094 -0.016 0.000 1.068 287 V CA 2.008 64.299 62.300 -0.015 0.000 1.061 287 V CB -0.649 31.175 31.823 0.001 0.000 0.656 287 V HN 0.548 nan 8.190 nan 0.000 0.455 288 D N 0.878 121.255 120.400 -0.040 0.000 2.182 288 D HA -0.114 4.530 4.640 0.007 0.000 0.201 288 D C 1.866 178.137 176.300 -0.049 0.000 0.986 288 D CA 2.088 56.065 54.000 -0.039 0.000 0.847 288 D CB -0.117 40.648 40.800 -0.058 0.000 0.942 288 D HN 0.781 nan 8.370 nan 0.000 0.467 289 I N -2.874 117.631 120.570 -0.108 0.000 4.018 289 I HA 0.220 4.394 4.170 0.007 0.000 0.337 289 I C 1.693 177.796 176.117 -0.024 0.000 1.327 289 I CA -0.245 60.997 61.300 -0.097 0.000 1.100 289 I CB 0.286 38.082 38.000 -0.340 0.000 1.025 289 I HN -0.299 nan 8.210 nan 0.000 0.396 290 R N 1.879 122.365 120.500 -0.024 0.000 2.120 290 R HA -0.134 4.210 4.340 0.007 0.000 0.234 290 R C 2.170 178.521 176.300 0.086 0.000 1.123 290 R CA 1.551 57.629 56.100 -0.037 0.000 0.975 290 R CB -0.345 29.945 30.300 -0.015 0.000 0.866 290 R HN 0.433 nan 8.270 nan 0.000 0.446 291 K N 0.993 121.488 120.400 0.158 0.000 2.063 291 K HA -0.189 4.135 4.320 0.007 0.000 0.208 291 K C 1.192 177.899 176.600 0.177 0.000 1.048 291 K CA 1.910 58.325 56.287 0.212 0.000 0.928 291 K CB 0.020 32.602 32.500 0.137 0.000 0.713 291 K HN 0.045 nan 8.250 nan 0.000 0.442 292 D N 0.739 121.217 120.400 0.130 0.000 2.218 292 D HA -0.128 4.516 4.640 0.007 0.000 0.204 292 D C 1.940 178.299 176.300 0.098 0.000 0.976 292 D CA 0.867 54.942 54.000 0.124 0.000 0.853 292 D CB 0.026 40.926 40.800 0.167 0.000 0.939 292 D HN 0.279 nan 8.370 nan 0.000 0.481 293 L N -0.631 120.621 121.223 0.048 0.000 2.049 293 L HA -0.136 4.208 4.340 0.007 0.000 0.203 293 L C 2.339 179.214 176.870 0.008 0.000 1.074 293 L CA 0.741 55.568 54.840 -0.023 0.000 0.749 293 L CB -0.582 41.392 42.059 -0.143 0.000 0.907 293 L HN -0.011 nan 8.230 nan 0.000 0.439 294 Y N 0.766 121.097 120.300 0.051 0.000 2.256 294 Y HA -0.177 4.377 4.550 0.007 0.000 0.288 294 Y C 2.462 178.395 175.900 0.056 0.000 1.155 294 Y CA 1.387 59.523 58.100 0.060 0.000 1.203 294 Y CB -0.921 37.578 38.460 0.064 0.000 0.980 294 Y HN 0.129 nan 8.280 nan 0.000 0.530 295 G N -1.178 107.750 108.800 0.214 0.000 2.985 295 G HA2 -0.062 3.902 3.960 0.007 0.000 0.209 295 G HA3 -0.062 3.902 3.960 0.007 0.000 0.209 295 G C 0.455 175.414 174.900 0.100 0.000 1.165 295 G CA 0.022 45.205 45.100 0.138 0.000 0.776 295 G HN 0.259 nan 8.290 nan 0.000 0.541 296 N N 0.700 119.456 118.700 0.092 0.000 2.673 296 N HA 0.141 4.885 4.740 0.007 0.000 0.265 296 N C -1.072 174.471 175.510 0.055 0.000 1.709 296 N CA -0.125 52.964 53.050 0.065 0.000 0.792 296 N CB 2.067 40.587 38.487 0.055 0.000 1.286 296 N HN -0.127 nan 8.380 nan 0.000 0.506 297 V N 1.619 121.574 119.914 0.067 0.000 2.353 297 V HA 0.261 4.385 4.120 0.007 0.000 0.264 297 V C 0.497 176.622 176.094 0.052 0.000 1.049 297 V CA -0.454 61.882 62.300 0.059 0.000 0.896 297 V CB 1.269 33.145 31.823 0.088 0.000 1.025 297 V HN 0.027 nan 8.190 nan 0.000 0.475 298 V N 7.125 127.059 119.914 0.034 0.000 2.370 298 V HA 0.416 4.540 4.120 0.007 0.000 0.279 298 V C 0.107 176.217 176.094 0.027 0.000 1.029 298 V CA -0.473 61.844 62.300 0.029 0.000 0.870 298 V CB 1.535 33.368 31.823 0.016 0.000 0.984 298 V HN 0.620 nan 8.190 nan 0.000 0.451 299 L N 5.086 126.329 121.223 0.032 0.000 2.334 299 L HA 0.744 5.088 4.340 0.007 0.000 0.277 299 L C 0.303 177.182 176.870 0.015 0.000 1.075 299 L CA 0.071 54.929 54.840 0.030 0.000 0.804 299 L CB 1.695 43.780 42.059 0.043 0.000 1.174 299 L HN 0.845 nan 8.230 nan 0.000 0.438 300 S N 0.638 116.342 115.700 0.007 0.000 2.607 300 S HA 0.938 5.412 4.470 0.007 0.000 0.273 300 S C -0.414 174.177 174.600 -0.014 0.000 1.148 300 S CA -0.285 57.912 58.200 -0.005 0.000 0.833 300 S CB 2.087 65.287 63.200 0.001 0.000 1.130 300 S HN 1.248 nan 8.310 nan 0.000 0.470 301 G N -0.241 108.538 108.800 -0.036 0.000 2.650 301 G HA2 0.364 4.328 3.960 0.007 0.000 0.686 301 G HA3 0.364 4.328 3.960 0.007 0.000 0.686 301 G C 0.665 175.509 174.900 -0.094 0.000 1.205 301 G CA -0.090 44.980 45.100 -0.050 0.000 0.781 301 G HN 1.752 nan 8.290 nan 0.000 0.648 302 G N -0.709 108.020 108.800 -0.118 0.000 2.450 302 G HA2 0.019 3.983 3.960 0.007 0.000 0.220 302 G HA3 0.019 3.983 3.960 0.007 0.000 0.220 302 G C 1.706 176.492 174.900 -0.189 0.000 1.130 302 G CA 2.284 47.283 45.100 -0.167 0.000 0.760 302 G HN 1.334 nan 8.290 nan 0.000 0.557 303 T N 0.677 115.161 114.554 -0.117 0.000 3.118 303 T HA -0.015 4.339 4.350 0.007 0.000 0.260 303 T C 2.391 177.092 174.700 0.001 0.000 1.139 303 T CA 1.503 63.558 62.100 -0.075 0.000 1.085 303 T CB -0.173 68.714 68.868 0.031 0.000 0.934 303 T HN 0.545 nan 8.240 nan 0.000 0.518 304 T N -0.805 113.734 114.554 -0.025 0.000 3.144 304 T HA 0.215 4.569 4.350 0.007 0.000 0.249 304 T C 1.543 176.247 174.700 0.006 0.000 1.089 304 T CA -0.165 61.961 62.100 0.044 0.000 0.989 304 T CB -0.242 68.643 68.868 0.027 0.000 0.992 304 T HN 0.071 nan 8.240 nan 0.000 0.540 305 M N 0.851 120.365 119.600 -0.143 0.000 2.618 305 M HA 0.337 4.821 4.480 0.007 0.000 0.240 305 M C -0.272 175.947 176.300 -0.135 0.000 1.123 305 M CA -0.365 54.836 55.300 -0.165 0.000 1.060 305 M CB -1.167 31.289 32.600 -0.240 0.000 1.535 305 M HN 0.295 nan 8.290 nan 0.000 0.507 306 F N 2.046 122.021 119.950 0.042 0.000 2.538 306 F HA 0.126 4.656 4.527 0.005 0.000 0.371 306 F C -1.571 174.289 175.800 0.100 0.000 1.087 306 F CA -1.671 56.378 58.000 0.081 0.000 1.250 306 F CB -0.363 38.698 39.000 0.103 0.000 1.110 306 F HN -0.013 nan 8.300 nan 0.000 0.570 307 P HA 0.151 nan 4.420 nan 0.000 0.268 307 P C 0.672 178.112 177.300 0.234 0.000 1.205 307 P CA 0.700 63.921 63.100 0.201 0.000 0.771 307 P CB 0.798 32.594 31.700 0.160 0.000 0.858 308 G N 2.481 111.375 108.800 0.157 0.000 2.199 308 G HA2 -0.334 3.630 3.960 0.007 0.000 0.254 308 G HA3 -0.334 3.630 3.960 0.007 0.000 0.254 308 G C 0.893 175.878 174.900 0.141 0.000 0.982 308 G CA 0.233 45.417 45.100 0.139 0.000 0.632 308 G HN 0.555 nan 8.290 nan 0.000 0.529 309 I N 0.904 121.591 120.570 0.196 0.000 2.315 309 I HA 0.137 4.311 4.170 0.007 0.000 0.248 309 I C 2.914 179.138 176.117 0.179 0.000 1.117 309 I CA 2.075 63.517 61.300 0.235 0.000 1.404 309 I CB -0.218 37.952 38.000 0.284 0.000 1.071 309 I HN 0.366 nan 8.210 nan 0.000 0.419 310 A N 0.493 123.390 122.820 0.129 0.000 1.858 310 A HA -0.268 4.056 4.320 0.007 0.000 0.216 310 A C 1.946 179.575 177.584 0.076 0.000 1.190 310 A CA 2.212 54.309 52.037 0.099 0.000 0.617 310 A CB -0.879 18.166 19.000 0.075 0.000 0.827 310 A HN 0.437 nan 8.150 nan 0.000 0.443 311 D N -0.847 119.585 120.400 0.053 0.000 2.133 311 D HA -0.175 4.469 4.640 0.007 0.000 0.195 311 D C 2.085 178.378 176.300 -0.012 0.000 0.997 311 D CA 1.713 55.724 54.000 0.020 0.000 0.840 311 D CB -0.282 40.523 40.800 0.009 0.000 0.947 311 D HN 0.421 nan 8.370 nan 0.000 0.452 312 R N -0.019 120.460 120.500 -0.035 0.000 2.075 312 R HA -0.005 4.339 4.340 0.007 0.000 0.232 312 R C 2.105 178.342 176.300 -0.104 0.000 1.126 312 R CA 0.928 56.925 56.100 -0.170 0.000 0.963 312 R CB -0.329 29.746 30.300 -0.376 0.000 0.858 312 R HN 0.040 nan 8.270 nan 0.000 0.435 313 M N 0.491 120.137 119.600 0.077 0.000 2.117 313 M HA -0.112 4.372 4.480 0.007 0.000 0.262 313 M C 1.955 178.323 176.300 0.113 0.000 1.065 313 M CA 1.832 57.239 55.300 0.178 0.000 1.114 313 M CB -1.259 31.468 32.600 0.211 0.000 1.361 313 M HN 0.271 nan 8.290 nan 0.000 0.408 314 N N 0.634 119.380 118.700 0.076 0.000 2.069 314 N HA -0.223 4.521 4.740 0.007 0.000 0.191 314 N C 1.681 177.213 175.510 0.035 0.000 1.031 314 N CA 1.951 55.038 53.050 0.061 0.000 0.852 314 N CB -0.082 38.430 38.487 0.042 0.000 1.018 314 N HN 0.313 nan 8.380 nan 0.000 0.423 315 K N 0.315 120.713 120.400 -0.003 0.000 2.009 315 K HA -0.181 4.143 4.320 0.007 0.000 0.210 315 K C 1.621 178.211 176.600 -0.018 0.000 1.049 315 K CA 1.467 57.737 56.287 -0.029 0.000 0.929 315 K CB -0.080 32.376 32.500 -0.074 0.000 0.714 315 K HN 0.215 nan 8.250 nan 0.000 0.440 316 E N 0.925 121.112 120.200 -0.021 0.000 2.077 316 E HA -0.185 4.169 4.350 0.007 0.000 0.193 316 E C 2.208 178.884 176.600 0.127 0.000 0.989 316 E CA 0.966 57.391 56.400 0.042 0.000 0.800 316 E CB -0.203 29.506 29.700 0.015 0.000 0.746 316 E HN 0.411 nan 8.360 nan 0.000 0.452 317 L N 0.784 122.098 121.223 0.152 0.000 2.093 317 L HA -0.136 4.208 4.340 0.007 0.000 0.208 317 L C 2.477 179.402 176.870 0.092 0.000 1.085 317 L CA 1.250 56.201 54.840 0.184 0.000 0.755 317 L CB -0.513 41.690 42.059 0.240 0.000 0.904 317 L HN 0.144 nan 8.230 nan 0.000 0.435 318 T N -0.155 114.425 114.554 0.043 0.000 2.759 318 T HA -0.170 4.184 4.350 0.007 0.000 0.269 318 T C 1.844 176.525 174.700 -0.032 0.000 1.042 318 T CA 1.297 63.389 62.100 -0.013 0.000 1.140 318 T CB -0.122 68.739 68.868 -0.012 0.000 0.864 318 T HN 0.458 nan 8.240 nan 0.000 0.455 319 A N 0.469 123.277 122.820 -0.020 0.000 2.014 319 A HA 0.171 4.495 4.320 0.007 0.000 0.218 319 A C 2.135 179.675 177.584 -0.074 0.000 1.163 319 A CA 0.881 52.896 52.037 -0.038 0.000 0.652 319 A CB -0.450 18.536 19.000 -0.024 0.000 0.808 319 A HN 0.480 nan 8.150 nan 0.000 0.449 320 L N -1.142 120.022 121.223 -0.099 0.000 2.354 320 L HA 0.216 4.560 4.340 0.007 0.000 0.212 320 L C 1.470 178.229 176.870 -0.185 0.000 1.091 320 L CA 0.317 54.998 54.840 -0.265 0.000 0.828 320 L CB -0.183 41.580 42.059 -0.495 0.000 0.973 320 L HN 0.350 nan 8.230 nan 0.000 0.461 321 A N -0.106 122.673 122.820 -0.069 0.000 2.286 321 A HA 0.545 4.869 4.320 0.007 0.000 0.286 321 A C -2.261 175.251 177.584 -0.120 0.000 1.097 321 A CA -1.301 50.672 52.037 -0.107 0.000 0.821 321 A CB -0.242 18.445 19.000 -0.521 0.000 1.076 321 A HN -0.091 nan 8.150 nan 0.000 0.490 322 P HA 0.031 nan 4.420 nan 0.000 0.267 322 P C 0.973 178.218 177.300 -0.093 0.000 1.200 322 P CA 0.534 63.595 63.100 -0.066 0.000 0.772 322 P CB 0.620 32.297 31.700 -0.039 0.000 0.855 323 S N 0.181 115.845 115.700 -0.059 0.000 2.442 323 S HA -0.176 4.298 4.470 0.007 0.000 0.236 323 S C 1.786 176.354 174.600 -0.053 0.000 1.007 323 S CA 1.642 59.809 58.200 -0.054 0.000 0.965 323 S CB -1.377 61.802 63.200 -0.035 0.000 0.773 323 S HN 0.626 nan 8.310 nan 0.000 0.504 324 T N -0.157 114.367 114.554 -0.049 0.000 2.985 324 T HA 0.118 4.472 4.350 0.007 0.000 0.266 324 T C 0.669 175.339 174.700 -0.050 0.000 1.076 324 T CA 0.209 62.287 62.100 -0.037 0.000 1.135 324 T CB -0.597 68.258 68.868 -0.021 0.000 0.890 324 T HN 0.375 nan 8.240 nan 0.000 0.480 325 M N 2.870 122.410 119.600 -0.099 0.000 2.268 325 M HA 0.283 4.767 4.480 0.007 0.000 0.349 325 M C -0.103 176.133 176.300 -0.107 0.000 1.485 325 M CA -0.352 54.864 55.300 -0.140 0.000 1.094 325 M CB 0.430 32.810 32.600 -0.368 0.000 1.843 325 M HN 0.187 nan 8.290 nan 0.000 0.460 326 K N 6.094 126.474 120.400 -0.033 0.000 2.349 326 K HA 0.306 4.630 4.320 0.007 0.000 0.289 326 K C -1.262 175.357 176.600 0.032 0.000 1.064 326 K CA -0.177 56.111 56.287 0.002 0.000 0.947 326 K CB 0.286 32.802 32.500 0.027 0.000 1.007 326 K HN 0.670 nan 8.250 nan 0.000 0.478 327 I N 4.541 125.127 120.570 0.028 0.000 2.331 327 I HA 0.256 4.430 4.170 0.007 0.000 0.292 327 I C -0.286 175.879 176.117 0.080 0.000 0.998 327 I CA -0.469 60.878 61.300 0.079 0.000 1.267 327 I CB 1.224 39.263 38.000 0.064 0.000 1.386 327 I HN 0.717 nan 8.210 nan 0.000 0.476 328 K N 6.814 127.275 120.400 0.103 0.000 2.579 328 K HA 0.489 4.813 4.320 0.007 0.000 0.250 328 K C -1.237 175.414 176.600 0.085 0.000 0.952 328 K CA -0.544 55.792 56.287 0.080 0.000 0.857 328 K CB 1.291 33.833 32.500 0.071 0.000 1.123 328 K HN 0.351 nan 8.250 nan 0.000 0.433 329 I N 5.975 126.590 120.570 0.076 0.000 2.315 329 I HA 0.287 4.461 4.170 0.007 0.000 0.291 329 I C -0.136 176.018 176.117 0.061 0.000 1.006 329 I CA -0.803 60.543 61.300 0.076 0.000 1.265 329 I CB 0.890 38.940 38.000 0.083 0.000 1.387 329 I HN 0.545 nan 8.210 nan 0.000 0.475 330 I N 5.732 126.336 120.570 0.056 0.000 2.330 330 I HA 0.449 4.623 4.170 0.007 0.000 0.289 330 I C 0.413 176.556 176.117 0.043 0.000 1.001 330 I CA -0.003 61.324 61.300 0.046 0.000 1.193 330 I CB 1.589 39.614 38.000 0.041 0.000 1.345 330 I HN 0.671 nan 8.210 nan 0.000 0.461 331 A N 8.055 130.900 122.820 0.040 0.000 2.802 331 A HA 0.708 5.032 4.320 0.007 0.000 0.344 331 A C -2.534 175.067 177.584 0.027 0.000 1.215 331 A CA -1.375 50.684 52.037 0.036 0.000 0.821 331 A CB -0.376 18.651 19.000 0.045 0.000 1.099 331 A HN 0.391 nan 8.150 nan 0.000 0.479 332 P HA 0.199 nan 4.420 nan 0.000 0.268 332 P C -1.972 175.335 177.300 0.012 0.000 1.205 332 P CA -1.098 62.016 63.100 0.022 0.000 0.771 332 P CB 0.575 32.292 31.700 0.028 0.000 0.858 333 P HA -0.156 nan 4.420 nan 0.000 0.218 333 P C 0.913 178.208 177.300 -0.009 0.000 1.149 333 P CA 1.389 64.491 63.100 0.004 0.000 0.817 333 P CB -0.088 31.620 31.700 0.014 0.000 0.785 334 E N 1.062 121.270 120.200 0.013 0.000 2.403 334 E HA -0.054 4.300 4.350 0.007 0.000 0.188 334 E C 1.267 177.856 176.600 -0.017 0.000 1.056 334 E CA -0.087 56.326 56.400 0.021 0.000 0.892 334 E CB -0.588 29.168 29.700 0.093 0.000 1.049 334 E HN 0.331 nan 8.360 nan 0.000 0.465 335 R N 0.914 121.387 120.500 -0.044 0.000 2.249 335 R HA -0.083 4.261 4.340 0.007 0.000 0.230 335 R C 1.847 178.076 176.300 -0.120 0.000 1.121 335 R CA 1.156 57.225 56.100 -0.051 0.000 0.997 335 R CB -0.538 29.739 30.300 -0.039 0.000 0.867 335 R HN 0.017 nan 8.270 nan 0.000 0.465 336 K N 0.471 120.703 120.400 -0.279 0.000 2.209 336 K HA -0.116 4.208 4.320 0.007 0.000 0.204 336 K C 0.305 176.635 176.600 -0.449 0.000 1.048 336 K CA 1.187 57.188 56.287 -0.477 0.000 0.940 336 K CB 0.137 32.142 32.500 -0.825 0.000 0.729 336 K HN 0.262 nan 8.250 nan 0.000 0.451 337 Y N -0.747 119.572 120.300 0.032 0.000 2.660 337 Y HA 0.294 4.847 4.550 0.005 0.000 0.254 337 Y C 1.521 177.504 175.900 0.138 0.000 1.176 337 Y CA -0.595 57.556 58.100 0.085 0.000 1.195 337 Y CB 0.204 38.705 38.460 0.069 0.000 1.190 337 Y HN -0.062 nan 8.280 nan 0.000 0.535 338 S N -0.106 115.698 115.700 0.173 0.000 2.374 338 S HA -0.185 4.289 4.470 0.007 0.000 0.227 338 S C 2.204 176.875 174.600 0.119 0.000 1.037 338 S CA 1.775 60.051 58.200 0.127 0.000 1.024 338 S CB -0.446 62.790 63.200 0.059 0.000 0.861 338 S HN 0.307 nan 8.310 nan 0.000 0.456 339 V N -0.017 119.967 119.914 0.118 0.000 2.261 339 V HA -0.195 3.929 4.120 0.007 0.000 0.246 339 V C 1.864 178.011 176.094 0.088 0.000 1.047 339 V CA 1.894 64.241 62.300 0.077 0.000 1.015 339 V CB -0.693 31.177 31.823 0.078 0.000 0.642 339 V HN 0.698 nan 8.190 nan 0.000 0.446 340 W N 0.427 121.751 121.300 0.041 0.000 2.358 340 W HA -0.184 4.479 4.660 0.006 0.000 0.303 340 W C 2.221 178.743 176.519 0.005 0.000 1.208 340 W CA 1.863 59.216 57.345 0.012 0.000 1.274 340 W CB -0.205 29.256 29.460 0.002 0.000 1.138 340 W HN 0.187 nan 8.180 nan 0.000 0.515 341 I N 0.400 121.122 120.570 0.254 0.000 2.226 341 I HA -0.231 3.943 4.170 0.007 0.000 0.245 341 I C 2.674 178.720 176.117 -0.118 0.000 1.100 341 I CA 1.596 62.959 61.300 0.104 0.000 1.374 341 I CB -1.250 36.883 38.000 0.221 0.000 1.057 341 I HN 0.165 nan 8.210 nan 0.000 0.413 342 G N 0.417 109.179 108.800 -0.062 0.000 2.440 342 G HA2 -0.211 3.753 3.960 0.007 0.000 0.218 342 G HA3 -0.211 3.753 3.960 0.007 0.000 0.218 342 G C 1.719 176.523 174.900 -0.159 0.000 1.154 342 G CA 0.874 45.940 45.100 -0.057 0.000 0.767 342 G HN 0.508 nan 8.290 nan 0.000 0.552 343 G N 0.195 108.823 108.800 -0.288 0.000 2.408 343 G HA2 -0.159 3.805 3.960 0.007 0.000 0.217 343 G HA3 -0.159 3.805 3.960 0.007 0.000 0.217 343 G C 2.064 176.642 174.900 -0.537 0.000 1.150 343 G CA 1.497 46.363 45.100 -0.391 0.000 0.776 343 G HN 0.494 nan 8.290 nan 0.000 0.542 344 S N 0.136 115.395 115.700 -0.736 0.000 2.368 344 S HA -0.070 4.404 4.470 0.007 0.000 0.225 344 S C 2.403 176.792 174.600 -0.352 0.000 1.030 344 S CA 1.148 58.959 58.200 -0.649 0.000 0.999 344 S CB -0.264 62.496 63.200 -0.732 0.000 0.844 344 S HN 0.368 nan 8.310 nan 0.000 0.459 345 I N 0.927 121.339 120.570 -0.264 0.000 2.163 345 I HA -0.138 4.037 4.170 0.007 0.000 0.240 345 I C 2.350 178.335 176.117 -0.220 0.000 1.081 345 I CA 0.897 62.091 61.300 -0.178 0.000 1.353 345 I CB -0.413 37.519 38.000 -0.114 0.000 1.054 345 I HN 0.319 nan 8.210 nan 0.000 0.407 346 L N 1.401 122.475 121.223 -0.248 0.000 2.013 346 L HA -0.205 4.139 4.340 0.007 0.000 0.212 346 L C 2.466 179.033 176.870 -0.505 0.000 1.073 346 L CA 2.299 56.963 54.840 -0.293 0.000 0.753 346 L CB -0.890 41.031 42.059 -0.230 0.000 0.890 346 L HN 0.224 nan 8.230 nan 0.000 0.432 347 A N -2.160 120.226 122.820 -0.723 0.000 2.121 347 A HA -0.093 4.231 4.320 0.007 0.000 0.218 347 A C 2.303 179.576 177.584 -0.518 0.000 1.154 347 A CA 1.572 52.865 52.037 -1.240 0.000 0.679 347 A CB -0.580 17.854 19.000 -0.943 0.000 0.795 347 A HN 0.529 nan 8.150 nan 0.000 0.458 348 S N -0.460 115.080 115.700 -0.268 0.000 2.501 348 S HA 0.217 4.691 4.470 0.007 0.000 0.220 348 S C 0.637 175.222 174.600 -0.025 0.000 0.997 348 S CA -0.290 57.861 58.200 -0.081 0.000 0.919 348 S CB -0.308 62.849 63.200 -0.072 0.000 0.778 348 S HN 0.505 nan 8.310 nan 0.000 0.523 349 L N 2.560 123.748 121.223 -0.057 0.000 2.514 349 L HA 0.027 4.371 4.340 0.007 0.000 0.280 349 L C 1.720 178.601 176.870 0.019 0.000 1.223 349 L CA -0.305 54.518 54.840 -0.029 0.000 0.864 349 L CB 0.195 42.217 42.059 -0.061 0.000 1.118 349 L HN 0.265 nan 8.230 nan 0.000 0.494 350 S N -0.404 115.292 115.700 -0.007 0.000 2.465 350 S HA -0.196 4.278 4.470 0.007 0.000 0.241 350 S C 1.559 176.134 174.600 -0.042 0.000 1.000 350 S CA 1.425 59.618 58.200 -0.013 0.000 0.964 350 S CB -0.319 62.867 63.200 -0.023 0.000 0.763 350 S HN 0.874 nan 8.310 nan 0.000 0.512 351 T N -0.165 114.362 114.554 -0.045 0.000 3.044 351 T HA 0.163 4.517 4.350 0.007 0.000 0.250 351 T C 1.076 175.711 174.700 -0.108 0.000 1.081 351 T CA -0.063 61.986 62.100 -0.086 0.000 1.040 351 T CB -0.660 68.162 68.868 -0.076 0.000 0.962 351 T HN 0.330 nan 8.240 nan 0.000 0.506 352 F N 2.460 122.272 119.950 -0.229 0.000 2.087 352 F HA -0.136 4.395 4.527 0.006 0.000 0.299 352 F C 2.255 177.712 175.800 -0.571 0.000 1.100 352 F CA 2.092 59.927 58.000 -0.276 0.000 1.226 352 F CB -0.965 37.969 39.000 -0.110 0.000 0.983 352 F HN 0.257 nan 8.300 nan 0.000 0.479 353 Q N -0.539 118.793 119.800 -0.781 0.000 2.231 353 Q HA -0.390 3.954 4.340 0.007 0.000 0.217 353 Q C 2.051 177.146 176.000 -1.508 0.000 1.013 353 Q CA 2.818 57.798 55.803 -1.371 0.000 0.917 353 Q CB -0.236 28.158 28.738 -0.574 0.000 0.968 353 Q HN 0.614 nan 8.270 nan 0.000 0.414 354 Q N -1.263 118.041 119.800 -0.825 0.000 2.376 354 Q HA 0.028 4.372 4.340 0.007 0.000 0.206 354 Q C 1.787 177.506 176.000 -0.468 0.000 0.921 354 Q CA 0.947 56.409 55.803 -0.568 0.000 0.911 354 Q CB 0.243 28.807 28.738 -0.291 0.000 1.032 354 Q HN 0.531 nan 8.270 nan 0.000 0.510 355 M N -0.652 118.675 119.600 -0.455 0.000 2.492 355 M HA 0.109 4.593 4.480 0.007 0.000 0.262 355 M C 0.063 176.389 176.300 0.043 0.000 1.090 355 M CA 0.180 55.386 55.300 -0.157 0.000 1.110 355 M CB -0.370 32.161 32.600 -0.115 0.000 1.407 355 M HN 0.093 nan 8.290 nan 0.000 0.470 356 W N 1.778 122.969 121.300 -0.182 0.000 2.161 356 W HA 0.634 5.298 4.660 0.007 0.000 0.344 356 W C -0.758 175.810 176.519 0.081 0.000 1.262 356 W CA -1.918 55.411 57.345 -0.027 0.000 1.270 356 W CB -0.142 29.115 29.460 -0.339 0.000 1.126 356 W HN -0.110 nan 8.180 nan 0.000 0.598 357 I N 3.775 124.679 120.570 0.557 0.000 2.416 357 I HA 0.120 4.294 4.170 0.007 0.000 0.288 357 I C 0.917 177.300 176.117 0.444 0.000 1.051 357 I CA -0.378 61.181 61.300 0.432 0.000 1.375 357 I CB 0.405 38.654 38.000 0.414 0.000 1.407 357 I HN 0.579 nan 8.210 nan 0.000 0.516 358 S N 5.003 120.896 115.700 0.322 0.000 2.672 358 S HA 0.312 4.786 4.470 0.007 0.000 0.276 358 S C 0.917 175.507 174.600 -0.017 0.000 1.207 358 S CA -0.776 57.548 58.200 0.206 0.000 1.002 358 S CB 1.828 65.162 63.200 0.224 0.000 0.998 358 S HN 0.687 nan 8.310 nan 0.000 0.542 359 K N 0.650 121.046 120.400 -0.007 0.000 2.044 359 K HA -0.198 4.126 4.320 0.007 0.000 0.210 359 K C 2.182 178.689 176.600 -0.156 0.000 1.049 359 K CA 1.848 58.034 56.287 -0.169 0.000 0.927 359 K CB -0.317 32.195 32.500 0.020 0.000 0.713 359 K HN 0.838 nan 8.250 nan 0.000 0.443 360 E N 0.755 120.921 120.200 -0.057 0.000 2.049 360 E HA -0.283 4.071 4.350 0.007 0.000 0.198 360 E C 1.717 178.270 176.600 -0.078 0.000 1.007 360 E CA 1.868 58.240 56.400 -0.047 0.000 0.809 360 E CB -0.018 29.677 29.700 -0.008 0.000 0.749 360 E HN 0.385 nan 8.360 nan 0.000 0.450 361 E N -0.662 119.502 120.200 -0.061 0.000 2.085 361 E HA -0.229 4.125 4.350 0.007 0.000 0.194 361 E C 1.980 178.499 176.600 -0.134 0.000 0.994 361 E CA 1.391 57.754 56.400 -0.062 0.000 0.801 361 E CB -0.327 29.376 29.700 0.005 0.000 0.743 361 E HN 0.389 nan 8.360 nan 0.000 0.453 362 Y N 2.168 122.237 120.300 -0.384 0.000 2.181 362 Y HA -0.228 4.327 4.550 0.007 0.000 0.288 362 Y C 1.714 177.440 175.900 -0.289 0.000 1.146 362 Y CA 1.745 59.556 58.100 -0.483 0.000 1.164 362 Y CB -0.067 37.679 38.460 -1.191 0.000 0.982 362 Y HN -0.045 nan 8.280 nan 0.000 0.515 363 D N 0.111 120.330 120.400 -0.302 0.000 2.117 363 D HA -0.206 4.438 4.640 0.007 0.000 0.197 363 D C 2.094 178.242 176.300 -0.253 0.000 0.987 363 D CA 1.633 55.478 54.000 -0.259 0.000 0.829 363 D CB -0.343 40.392 40.800 -0.108 0.000 0.961 363 D HN 0.626 nan 8.370 nan 0.000 0.460 364 E N 0.317 120.400 120.200 -0.195 0.000 2.072 364 E HA -0.094 4.260 4.350 0.007 0.000 0.190 364 E C 1.264 177.768 176.600 -0.160 0.000 0.982 364 E CA 1.112 57.426 56.400 -0.144 0.000 0.803 364 E CB 0.264 29.907 29.700 -0.095 0.000 0.755 364 E HN 0.133 nan 8.360 nan 0.000 0.453 365 S N -0.620 114.964 115.700 -0.194 0.000 2.505 365 S HA 0.371 4.845 4.470 0.007 0.000 0.216 365 S C 0.708 175.171 174.600 -0.227 0.000 1.018 365 S CA 0.154 58.257 58.200 -0.161 0.000 0.911 365 S CB 1.194 64.338 63.200 -0.093 0.000 0.818 365 S HN 0.612 nan 8.310 nan 0.000 0.497 366 G N 2.183 110.714 108.800 -0.448 0.000 2.728 366 G HA2 -0.140 3.824 3.960 0.007 0.000 0.294 366 G HA3 -0.140 3.824 3.960 0.007 0.000 0.294 366 G C -2.520 172.220 174.900 -0.267 0.000 1.342 366 G CA -0.450 44.301 45.100 -0.582 0.000 0.866 366 G HN 0.105 nan 8.290 nan 0.000 0.534 367 P HA -0.135 nan 4.420 nan 0.000 0.216 367 P C 2.292 179.629 177.300 0.063 0.000 1.154 367 P CA 2.926 66.165 63.100 0.232 0.000 0.865 367 P CB -0.216 31.592 31.700 0.180 0.000 0.789 368 S N -0.951 114.771 115.700 0.037 0.000 2.493 368 S HA -0.192 4.282 4.470 0.007 0.000 0.243 368 S C 1.887 176.499 174.600 0.021 0.000 0.991 368 S CA 0.827 59.072 58.200 0.076 0.000 0.957 368 S CB -1.724 61.559 63.200 0.138 0.000 0.756 368 S HN 0.108 nan 8.310 nan 0.000 0.521 369 I N 0.900 121.476 120.570 0.010 0.000 2.454 369 I HA -0.099 4.075 4.170 0.007 0.000 0.254 369 I C 2.314 178.439 176.117 0.013 0.000 1.156 369 I CA 0.854 62.169 61.300 0.025 0.000 1.433 369 I CB -0.176 37.850 38.000 0.044 0.000 1.082 369 I HN 0.314 nan 8.210 nan 0.000 0.432 370 V N 0.928 120.804 119.914 -0.064 0.000 2.594 370 V HA -0.308 3.816 4.120 0.007 0.000 0.253 370 V C 2.293 178.316 176.094 -0.119 0.000 1.069 370 V CA 2.072 64.308 62.300 -0.106 0.000 1.082 370 V CB -0.889 30.823 31.823 -0.185 0.000 0.680 370 V HN 0.531 nan 8.190 nan 0.000 0.469 371 H N 0.384 119.487 119.070 0.054 0.000 2.495 371 H HA 0.055 4.615 4.556 0.006 0.000 0.287 371 H C 2.297 177.612 175.328 -0.022 0.000 1.033 371 H CA 1.329 57.395 56.048 0.031 0.000 1.307 371 H CB 0.052 29.821 29.762 0.012 0.000 1.401 371 H HN 0.509 nan 8.280 nan 0.000 0.555 372 R N 0.087 120.624 120.500 0.062 0.000 2.254 372 R HA 0.133 4.477 4.340 0.007 0.000 0.193 372 R C 1.567 177.883 176.300 0.027 0.000 0.929 372 R CA 0.122 56.199 56.100 -0.040 0.000 1.038 372 R CB 0.612 30.898 30.300 -0.024 0.000 1.009 372 R HN 0.118 nan 8.270 nan 0.000 0.512 373 K N -0.116 120.357 120.400 0.121 0.000 2.360 373 K HA 0.217 4.541 4.320 0.007 0.000 0.196 373 K C -0.099 176.683 176.600 0.303 0.000 1.049 373 K CA 0.213 56.632 56.287 0.220 0.000 1.049 373 K CB 1.148 33.768 32.500 0.200 0.000 0.881 373 K HN 0.003 nan 8.250 nan 0.000 0.542 374 C N 2.278 121.703 119.300 0.209 0.000 2.521 374 C HA 0.493 4.957 4.460 0.007 0.000 0.291 374 C C -0.617 174.540 174.990 0.278 0.000 1.074 374 C CA -1.113 57.949 59.018 0.074 0.000 1.495 374 C CB -1.225 26.344 27.740 -0.286 0.000 1.862 374 C HN 0.356 nan 8.230 nan 0.000 0.418 375 F N 0.000 120.026 119.950 0.126 0.000 2.286 375 F HA 0.000 4.531 4.527 0.006 0.000 0.279 375 F CA 0.000 58.099 58.000 0.165 0.000 1.383 375 F CB 0.000 39.086 39.000 0.142 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574