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 2hzk_1_A DATA FIRST_RESID 32 DATA SEQUENCE VTWRLASSFP KSLDTIFGGA EVLSKXLSEA TDGNFQIQVF SAGELVPGLQ DATA SEQUENCE AADAVTEGTV ECCHTVGYYY WGKDPTFALA AAVPFSLSAR GINAWHYHGG DATA SEQUENCE GIDLYNEFLS QHNIVAFPGG NTGVQXGGWF RREINTVADX QGLKXRVGGF DATA SEQUENCE AGKVXERLGV VPQQIAGGDI YPALEKGTID ATEWVGPYDD EKLGFFKVAP DATA SEQUENCE YYYYPGWWEG GPTVHFXFNK SAYEGLTPTY QSLLRTACHA ADANXLQLYD DATA SEQUENCE WKNPTAIKSL VAQGTQLRPF SPEILQACFE AANEVYAEXE ASNPAFKKIW DATA SEQUENCE DSIKAFRSEH YTWAQIAEYN YDTFXXVQQN AGKL 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 32 V HA 0.000 nan 4.120 nan 0.000 0.244 32 V C 0.000 176.092 176.094 -0.003 0.000 1.182 32 V CA 0.000 62.227 62.300 -0.122 0.000 1.235 32 V CB 0.000 31.514 31.823 -0.515 0.000 1.184 33 T N 4.616 119.246 114.554 0.127 0.000 2.833 33 T HA 0.566 4.917 4.350 0.001 0.000 0.297 33 T C -1.091 173.896 174.700 0.478 0.000 1.015 33 T CA -0.274 61.967 62.100 0.235 0.000 0.963 33 T CB 0.804 69.788 68.868 0.194 0.000 0.955 33 T HN 0.492 nan 8.240 nan 0.000 0.449 34 W N 2.228 123.659 121.300 0.218 0.000 2.719 34 W HA 0.607 5.268 4.660 0.001 0.000 0.352 34 W C 0.193 176.856 176.519 0.240 0.000 1.085 34 W CA -1.590 55.892 57.345 0.230 0.000 1.187 34 W CB 1.024 30.663 29.460 0.297 0.000 1.417 34 W HN 0.342 nan 8.180 nan 0.000 0.557 35 R N 2.094 122.845 120.500 0.419 0.000 2.514 35 R HA 0.646 4.986 4.340 0.001 0.000 0.301 35 R C -1.118 175.384 176.300 0.337 0.000 0.962 35 R CA -1.197 55.135 56.100 0.387 0.000 0.882 35 R CB 2.125 32.544 30.300 0.200 0.000 1.143 35 R HN 0.462 nan 8.270 nan 0.000 0.452 36 L N 1.946 123.421 121.223 0.420 0.000 2.325 36 L HA 0.587 4.927 4.340 0.001 0.000 0.281 36 L C -0.797 176.291 176.870 0.364 0.000 1.004 36 L CA -0.481 54.565 54.840 0.342 0.000 0.823 36 L CB 1.559 43.816 42.059 0.331 0.000 1.236 36 L HN 0.770 nan 8.230 nan 0.000 0.415 37 A N 3.802 126.768 122.820 0.244 0.000 2.252 37 A HA 0.508 4.828 4.320 0.001 0.000 0.309 37 A C -0.078 177.642 177.584 0.227 0.000 1.285 37 A CA -0.291 51.878 52.037 0.219 0.000 0.900 37 A CB 0.911 19.972 19.000 0.102 0.000 1.157 37 A HN 0.675 nan 8.150 nan 0.000 0.536 38 S N 1.853 117.734 115.700 0.301 0.000 2.565 38 S HA 0.265 4.736 4.470 0.001 0.000 0.274 38 S C 1.194 175.823 174.600 0.048 0.000 1.309 38 S CA -0.270 58.101 58.200 0.286 0.000 1.043 38 S CB 0.793 64.341 63.200 0.581 0.000 0.939 38 S HN 0.666 nan 8.310 nan 0.000 0.504 39 S N 3.012 118.516 115.700 -0.327 0.000 2.561 39 S HA 0.203 4.674 4.470 0.001 0.000 0.225 39 S C -0.417 173.842 174.600 -0.568 0.000 0.977 39 S CA 0.347 58.221 58.200 -0.543 0.000 0.926 39 S CB -0.321 62.474 63.200 -0.674 0.000 0.769 39 S HN 0.619 nan 8.310 nan 0.000 0.533 40 F N 1.970 122.085 119.950 0.275 0.000 2.480 40 F HA 0.507 5.035 4.527 0.001 0.000 0.329 40 F C -2.382 173.534 175.800 0.194 0.000 1.091 40 F CA -3.296 54.862 58.000 0.263 0.000 0.972 40 F CB 0.624 39.818 39.000 0.325 0.000 1.150 40 F HN -0.197 nan 8.300 nan 0.000 0.467 41 P HA 0.166 nan 4.420 nan 0.000 0.276 41 P C -0.176 177.062 177.300 -0.102 0.000 1.244 41 P CA -0.460 62.672 63.100 0.052 0.000 0.801 41 P CB 1.311 33.077 31.700 0.109 0.000 1.006 42 K N 0.610 120.768 120.400 -0.404 0.000 2.280 42 K HA -0.078 4.243 4.320 0.001 0.000 0.202 42 K C 1.904 178.471 176.600 -0.055 0.000 1.047 42 K CA 1.728 57.704 56.287 -0.518 0.000 0.942 42 K CB -0.411 31.802 32.500 -0.478 0.000 0.739 42 K HN 0.533 nan 8.250 nan 0.000 0.457 43 S N 0.748 116.457 115.700 0.015 0.000 2.453 43 S HA -0.078 4.393 4.470 0.001 0.000 0.231 43 S C 1.057 175.763 174.600 0.175 0.000 1.005 43 S CA 0.349 58.602 58.200 0.089 0.000 0.949 43 S CB -0.085 63.161 63.200 0.075 0.000 0.774 43 S HN 0.104 nan 8.310 nan 0.000 0.510 44 L N 4.175 125.535 121.223 0.227 0.000 2.466 44 L HA 0.271 4.612 4.340 0.001 0.000 0.248 44 L C 1.105 178.157 176.870 0.304 0.000 1.240 44 L CA -0.426 54.581 54.840 0.278 0.000 1.180 44 L CB -0.084 42.135 42.059 0.267 0.000 1.413 44 L HN 0.308 nan 8.230 nan 0.000 0.406 45 D N -1.297 119.287 120.400 0.305 0.000 2.183 45 D HA -0.159 4.481 4.640 0.001 0.000 0.203 45 D C 0.949 177.397 176.300 0.248 0.000 0.969 45 D CA 1.187 55.372 54.000 0.309 0.000 0.842 45 D CB 0.232 41.192 40.800 0.266 0.000 0.957 45 D HN 0.396 nan 8.370 nan 0.000 0.484 46 T N 0.809 115.463 114.554 0.168 0.000 2.978 46 T HA 0.118 4.469 4.350 0.001 0.000 0.262 46 T C 2.188 176.914 174.700 0.045 0.000 1.063 46 T CA 0.183 62.262 62.100 -0.035 0.000 1.140 46 T CB 0.169 68.758 68.868 -0.464 0.000 0.886 46 T HN 0.169 nan 8.240 nan 0.000 0.470 47 I N 0.303 120.935 120.570 0.104 0.000 2.206 47 I HA 0.000 4.171 4.170 0.001 0.000 0.239 47 I C 2.095 178.235 176.117 0.037 0.000 1.078 47 I CA 0.971 62.236 61.300 -0.058 0.000 1.367 47 I CB -0.392 37.360 38.000 -0.414 0.000 1.078 47 I HN 0.124 nan 8.210 nan 0.000 0.413 48 F N 2.320 122.310 119.950 0.066 0.000 2.120 48 F HA -0.202 4.326 4.527 0.001 0.000 0.300 48 F C 2.287 178.237 175.800 0.249 0.000 1.095 48 F CA 1.759 59.934 58.000 0.292 0.000 1.249 48 F CB -0.874 38.299 39.000 0.287 0.000 0.995 48 F HN 0.024 nan 8.300 nan 0.000 0.480 49 G N -0.380 108.463 108.800 0.072 0.000 2.485 49 G HA2 -0.247 3.714 3.960 0.001 0.000 0.221 49 G HA3 -0.247 3.714 3.960 0.001 0.000 0.221 49 G C 1.923 176.769 174.900 -0.089 0.000 1.115 49 G CA 0.742 45.817 45.100 -0.041 0.000 0.751 49 G HN 0.687 nan 8.290 nan 0.000 0.567 50 G N 1.150 109.941 108.800 -0.014 0.000 2.469 50 G HA2 -0.034 3.927 3.960 0.001 0.000 0.219 50 G HA3 -0.034 3.927 3.960 0.001 0.000 0.219 50 G C 2.020 176.891 174.900 -0.049 0.000 1.150 50 G CA 1.521 46.623 45.100 0.004 0.000 0.763 50 G HN 0.659 nan 8.290 nan 0.000 0.561 51 A N 0.755 123.438 122.820 -0.227 0.000 1.930 51 A HA 0.008 4.329 4.320 0.001 0.000 0.217 51 A C 2.173 179.670 177.584 -0.144 0.000 1.175 51 A CA 1.855 53.834 52.037 -0.098 0.000 0.627 51 A CB -0.337 18.603 19.000 -0.101 0.000 0.815 51 A HN 0.475 nan 8.150 nan 0.000 0.443 52 E N -0.363 119.700 120.200 -0.229 0.000 2.106 52 E HA -0.099 4.252 4.350 0.001 0.000 0.192 52 E C 1.947 178.487 176.600 -0.100 0.000 0.984 52 E CA 1.125 57.436 56.400 -0.150 0.000 0.806 52 E CB -0.228 29.398 29.700 -0.123 0.000 0.750 52 E HN 0.413 nan 8.360 nan 0.000 0.458 53 V N 1.455 121.321 119.914 -0.079 0.000 2.307 53 V HA -0.240 3.880 4.120 0.001 0.000 0.245 53 V C 2.299 178.338 176.094 -0.092 0.000 1.045 53 V CA 1.427 63.692 62.300 -0.059 0.000 1.024 53 V CB -0.395 31.416 31.823 -0.020 0.000 0.651 53 V HN 0.224 nan 8.190 nan 0.000 0.449 54 L N 0.246 121.402 121.223 -0.113 0.000 2.012 54 L HA -0.161 4.180 4.340 0.001 0.000 0.210 54 L C 2.653 179.367 176.870 -0.260 0.000 1.073 54 L CA 2.535 57.232 54.840 -0.238 0.000 0.748 54 L CB -0.888 40.863 42.059 -0.514 0.000 0.891 54 L HN 0.332 nan 8.230 nan 0.000 0.431 55 S N -0.710 114.863 115.700 -0.212 0.000 2.370 55 S HA -0.222 4.249 4.470 0.001 0.000 0.226 55 S C 1.441 175.935 174.600 -0.177 0.000 1.033 55 S CA 1.071 59.156 58.200 -0.193 0.000 1.011 55 S CB -0.334 62.797 63.200 -0.115 0.000 0.852 55 S HN 0.507 nan 8.310 nan 0.000 0.457 59 S N 0.543 116.112 115.700 -0.218 0.000 2.356 59 S HA -0.158 4.313 4.470 0.001 0.000 0.223 59 S C 1.533 176.078 174.600 -0.092 0.000 1.032 59 S CA 2.168 60.293 58.200 -0.125 0.000 1.005 59 S CB -0.001 63.144 63.200 -0.091 0.000 0.867 59 S HN 0.403 nan 8.310 nan 0.000 0.449 60 E N 0.629 120.772 120.200 -0.095 0.000 2.110 60 E HA -0.058 4.293 4.350 0.001 0.000 0.193 60 E C 2.223 178.782 176.600 -0.067 0.000 0.988 60 E CA 1.007 57.365 56.400 -0.070 0.000 0.804 60 E CB -0.266 29.394 29.700 -0.068 0.000 0.745 60 E HN 0.619 nan 8.360 nan 0.000 0.458 61 A N 1.005 123.770 122.820 -0.092 0.000 2.168 61 A HA -0.077 4.244 4.320 0.001 0.000 0.215 61 A C 1.997 179.548 177.584 -0.054 0.000 1.152 61 A CA 1.518 53.509 52.037 -0.077 0.000 0.716 61 A CB -0.275 18.664 19.000 -0.101 0.000 0.794 61 A HN 0.315 nan 8.150 nan 0.000 0.465 62 T N -5.137 109.382 114.554 -0.058 0.000 3.170 62 T HA 0.282 4.633 4.350 0.001 0.000 0.288 62 T C 0.120 174.828 174.700 0.013 0.000 0.992 62 T CA 0.574 62.668 62.100 -0.010 0.000 0.909 62 T CB 0.015 68.853 68.868 -0.050 0.000 1.133 62 T HN 0.238 nan 8.240 nan 0.000 0.530 63 D N 1.400 121.796 120.400 -0.007 0.000 2.701 63 D HA -0.144 4.497 4.640 0.001 0.000 0.235 63 D C 1.330 177.634 176.300 0.007 0.000 1.155 63 D CA 1.870 55.870 54.000 -0.001 0.000 0.649 63 D CB -1.542 39.262 40.800 0.007 0.000 1.050 63 D HN 1.098 nan 8.370 nan 0.000 0.425 64 G N -0.640 108.159 108.800 -0.002 0.000 2.176 64 G HA2 -0.390 3.571 3.960 0.001 0.000 0.253 64 G HA3 -0.390 3.571 3.960 0.001 0.000 0.253 64 G C 1.132 176.053 174.900 0.035 0.000 0.979 64 G CA 0.429 45.534 45.100 0.009 0.000 0.641 64 G HN 0.476 nan 8.290 nan 0.000 0.530 65 N N -0.606 118.128 118.700 0.056 0.000 2.331 65 N HA 0.056 4.797 4.740 0.001 0.000 0.180 65 N C 0.169 175.758 175.510 0.132 0.000 1.019 65 N CA 0.713 53.824 53.050 0.100 0.000 0.881 65 N CB -0.021 38.557 38.487 0.151 0.000 0.972 65 N HN 0.391 nan 8.380 nan 0.000 0.435 66 F N 2.437 122.290 119.950 -0.162 0.000 2.311 66 F HA 0.334 4.862 4.527 0.001 0.000 0.371 66 F C -0.275 175.385 175.800 -0.233 0.000 1.083 66 F CA -1.320 56.491 58.000 -0.314 0.000 1.113 66 F CB 0.172 38.739 39.000 -0.721 0.000 1.349 66 F HN -0.161 nan 8.300 nan 0.000 0.470 67 Q N 7.207 127.120 119.800 0.187 0.000 2.368 67 Q HA 0.497 4.837 4.340 0.001 0.000 0.263 67 Q C -1.446 174.631 176.000 0.128 0.000 1.009 67 Q CA -0.435 55.417 55.803 0.083 0.000 0.818 67 Q CB 1.141 29.933 28.738 0.090 0.000 1.239 67 Q HN 0.672 nan 8.270 nan 0.000 0.464 68 I N 3.964 124.563 120.570 0.047 0.000 2.328 68 I HA 0.214 4.385 4.170 0.001 0.000 0.287 68 I C -0.212 175.987 176.117 0.137 0.000 1.012 68 I CA -0.571 60.827 61.300 0.163 0.000 1.195 68 I CB 1.720 39.782 38.000 0.103 0.000 1.350 68 I HN 0.589 nan 8.210 nan 0.000 0.464 69 Q N 5.864 125.798 119.800 0.223 0.000 2.294 69 Q HA 0.374 4.715 4.340 0.001 0.000 0.257 69 Q C -1.193 174.888 176.000 0.135 0.000 0.955 69 Q CA -0.523 55.362 55.803 0.137 0.000 0.936 69 Q CB 1.460 30.340 28.738 0.236 0.000 1.188 69 Q HN 0.497 nan 8.270 nan 0.000 0.420 70 V N 5.650 125.534 119.914 -0.050 0.000 2.432 70 V HA 0.368 4.489 4.120 0.001 0.000 0.275 70 V C -0.618 175.412 176.094 -0.106 0.000 1.043 70 V CA -0.261 62.066 62.300 0.044 0.000 0.925 70 V CB 0.442 32.274 31.823 0.014 0.000 0.985 70 V HN 0.608 nan 8.190 nan 0.000 0.466 71 F N 2.542 122.657 119.950 0.275 0.000 2.507 71 F HA 0.522 5.050 4.527 0.001 0.000 0.325 71 F C 0.790 176.807 175.800 0.361 0.000 1.116 71 F CA -0.528 57.633 58.000 0.269 0.000 0.930 71 F CB 2.023 41.129 39.000 0.177 0.000 1.146 71 F HN 0.562 nan 8.300 nan 0.000 0.447 72 S N 1.890 117.849 115.700 0.432 0.000 2.608 72 S HA 0.658 5.129 4.470 0.001 0.000 0.261 72 S C 0.214 174.942 174.600 0.215 0.000 1.314 72 S CA -0.769 57.593 58.200 0.271 0.000 0.992 72 S CB 0.939 64.030 63.200 -0.181 0.000 0.935 72 S HN 0.920 nan 8.310 nan 0.000 0.564 73 A N 0.364 123.275 122.820 0.152 0.000 2.566 73 A HA 0.470 4.791 4.320 0.001 0.000 0.245 73 A C 1.566 179.194 177.584 0.074 0.000 1.056 73 A CA 0.236 52.330 52.037 0.094 0.000 0.757 73 A CB -1.632 17.404 19.000 0.059 0.000 0.979 73 A HN 2.421 nan 8.150 nan 0.000 0.508 74 G N 1.796 110.633 108.800 0.062 0.000 2.217 74 G HA2 -0.266 3.694 3.960 0.001 0.000 0.246 74 G HA3 -0.266 3.694 3.960 0.001 0.000 0.246 74 G C 0.719 175.653 174.900 0.058 0.000 0.990 74 G CA 0.736 45.863 45.100 0.044 0.000 0.627 74 G HN 0.757 nan 8.290 nan 0.000 0.522 75 E N -0.227 120.034 120.200 0.103 0.000 2.072 75 E HA 0.156 4.507 4.350 0.001 0.000 0.190 75 E C 2.486 179.110 176.600 0.039 0.000 0.982 75 E CA 1.088 57.565 56.400 0.130 0.000 0.803 75 E CB 0.010 29.883 29.700 0.288 0.000 0.755 75 E HN 0.569 nan 8.360 nan 0.000 0.453 76 L N -0.003 121.213 121.223 -0.012 0.000 2.262 76 L HA 0.138 4.479 4.340 0.001 0.000 0.197 76 L C 0.862 177.695 176.870 -0.062 0.000 1.073 76 L CA 0.136 54.897 54.840 -0.132 0.000 0.800 76 L CB 0.519 42.441 42.059 -0.228 0.000 0.987 76 L HN 0.007 nan 8.230 nan 0.000 0.470 77 V N -4.941 114.962 119.914 -0.019 0.000 3.159 77 V HA 0.564 4.685 4.120 0.001 0.000 0.308 77 V C -2.820 173.277 176.094 0.005 0.000 1.190 77 V CA -2.339 59.955 62.300 -0.011 0.000 1.037 77 V CB 1.217 33.032 31.823 -0.014 0.000 1.060 77 V HN -0.125 nan 8.190 nan 0.000 0.437 78 P HA 0.213 nan 4.420 nan 0.000 0.266 78 P C 1.102 178.392 177.300 -0.016 0.000 1.195 78 P CA 0.904 63.999 63.100 -0.008 0.000 0.768 78 P CB 0.821 32.511 31.700 -0.016 0.000 0.838 79 G N 2.272 111.052 108.800 -0.034 0.000 2.476 79 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 79 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 79 G C 1.104 175.937 174.900 -0.112 0.000 1.164 79 G CA 0.472 45.528 45.100 -0.073 0.000 0.768 79 G HN 0.474 nan 8.290 nan 0.000 0.560 80 L N -0.091 121.035 121.223 -0.162 0.000 2.622 80 L HA 0.088 4.429 4.340 0.001 0.000 0.233 80 L C 2.328 179.198 176.870 -0.000 0.000 1.156 80 L CA 0.401 55.112 54.840 -0.215 0.000 0.866 80 L CB 0.053 41.933 42.059 -0.299 0.000 0.980 80 L HN 0.298 nan 8.230 nan 0.000 0.448 81 Q N -1.046 118.779 119.800 0.042 0.000 2.194 81 Q HA 0.209 4.549 4.340 0.001 0.000 0.214 81 Q C 2.076 178.125 176.000 0.081 0.000 0.838 81 Q CA 0.266 56.121 55.803 0.087 0.000 0.972 81 Q CB 0.629 29.382 28.738 0.025 0.000 1.131 81 Q HN 0.439 nan 8.270 nan 0.000 0.498 82 A N 1.287 124.171 122.820 0.106 0.000 1.873 82 A HA -0.232 4.089 4.320 0.001 0.000 0.218 82 A C 2.231 179.810 177.584 -0.009 0.000 1.193 82 A CA 2.013 54.087 52.037 0.062 0.000 0.629 82 A CB -0.716 18.327 19.000 0.072 0.000 0.826 82 A HN 0.424 nan 8.150 nan 0.000 0.447 83 A N -0.346 122.418 122.820 -0.093 0.000 1.969 83 A HA -0.143 4.177 4.320 0.001 0.000 0.218 83 A C 1.722 179.122 177.584 -0.307 0.000 1.169 83 A CA 1.625 53.443 52.037 -0.365 0.000 0.635 83 A CB -0.521 17.907 19.000 -0.954 0.000 0.810 83 A HN 0.563 nan 8.150 nan 0.000 0.445 84 D N 0.434 120.693 120.400 -0.235 0.000 2.117 84 D HA -0.098 4.543 4.640 0.001 0.000 0.197 84 D C 2.195 178.445 176.300 -0.084 0.000 0.987 84 D CA 1.484 55.401 54.000 -0.138 0.000 0.829 84 D CB -0.314 40.450 40.800 -0.061 0.000 0.961 84 D HN 0.459 nan 8.370 nan 0.000 0.460 85 A N 0.964 123.747 122.820 -0.063 0.000 1.930 85 A HA -0.097 4.224 4.320 0.001 0.000 0.217 85 A C 2.572 180.121 177.584 -0.059 0.000 1.175 85 A CA 0.915 52.923 52.037 -0.049 0.000 0.627 85 A CB -0.606 18.374 19.000 -0.034 0.000 0.815 85 A HN 0.124 nan 8.150 nan 0.000 0.443 86 V N -0.472 119.398 119.914 -0.073 0.000 2.307 86 V HA -0.215 3.906 4.120 0.001 0.000 0.245 86 V C 2.712 178.764 176.094 -0.069 0.000 1.045 86 V CA 2.434 64.688 62.300 -0.076 0.000 1.024 86 V CB -1.347 30.424 31.823 -0.087 0.000 0.651 86 V HN 0.570 nan 8.190 nan 0.000 0.449 87 T N -0.155 114.354 114.554 -0.076 0.000 2.720 87 T HA -0.227 4.123 4.350 0.001 0.000 0.268 87 T C 1.652 176.331 174.700 -0.035 0.000 1.037 87 T CA 1.727 63.799 62.100 -0.046 0.000 1.144 87 T CB -0.276 68.571 68.868 -0.036 0.000 0.864 87 T HN 0.593 nan 8.240 nan 0.000 0.444 88 E N 0.021 120.198 120.200 -0.039 0.000 2.502 88 E HA 0.202 4.553 4.350 0.001 0.000 0.194 88 E C 1.412 177.991 176.600 -0.034 0.000 1.062 88 E CA 0.144 56.526 56.400 -0.031 0.000 0.867 88 E CB -0.025 29.657 29.700 -0.029 0.000 0.888 88 E HN 0.543 nan 8.360 nan 0.000 0.510 89 G N 2.192 110.966 108.800 -0.044 0.000 2.179 89 G HA2 -0.367 3.594 3.960 0.001 0.000 0.257 89 G HA3 -0.367 3.594 3.960 0.001 0.000 0.257 89 G C 1.057 175.927 174.900 -0.049 0.000 1.010 89 G CA 0.976 46.045 45.100 -0.051 0.000 0.736 89 G HN 0.444 nan 8.290 nan 0.000 0.513 90 T N -3.090 111.436 114.554 -0.047 0.000 3.043 90 T HA 0.399 4.750 4.350 0.001 0.000 0.263 90 T C 1.090 175.758 174.700 -0.053 0.000 1.094 90 T CA 1.672 63.746 62.100 -0.044 0.000 1.127 90 T CB 0.086 68.930 68.868 -0.039 0.000 0.905 90 T HN 1.737 nan 8.240 nan 0.000 0.490 91 V N -0.893 118.986 119.914 -0.059 0.000 3.078 91 V HA 0.686 4.807 4.120 0.001 0.000 0.311 91 V C 0.473 176.509 176.094 -0.096 0.000 1.138 91 V CA -0.822 61.442 62.300 -0.060 0.000 1.007 91 V CB 2.309 34.111 31.823 -0.035 0.000 1.045 91 V HN 0.200 nan 8.190 nan 0.000 0.432 92 E N 0.812 120.927 120.200 -0.142 0.000 2.479 92 E HA 0.188 4.539 4.350 0.001 0.000 0.193 92 E C 0.428 176.900 176.600 -0.214 0.000 1.049 92 E CA 0.771 56.986 56.400 -0.308 0.000 0.870 92 E CB 0.171 29.470 29.700 -0.668 0.000 0.944 92 E HN 1.177 nan 8.360 nan 0.000 0.492 93 C N -0.572 118.706 119.300 -0.036 0.000 3.306 93 C HA 0.837 5.297 4.460 0.001 0.000 0.335 93 C C -0.401 174.614 174.990 0.041 0.000 1.382 93 C CA -0.832 58.188 59.018 0.004 0.000 1.254 93 C CB 1.393 29.216 27.740 0.138 0.000 1.555 93 C HN 0.533 nan 8.230 nan 0.000 0.463 94 C N -0.022 119.281 119.300 0.004 0.000 3.291 94 C HA 0.927 5.387 4.460 0.001 0.000 0.316 94 C C -1.037 174.077 174.990 0.208 0.000 1.391 94 C CA -0.348 58.736 59.018 0.109 0.000 1.394 94 C CB 0.953 28.727 27.740 0.057 0.000 1.744 94 C HN 1.420 nan 8.230 nan 0.000 0.461 95 H N 0.193 119.332 119.070 0.116 0.000 2.727 95 H HA 0.789 5.346 4.556 0.001 0.000 0.330 95 H C -0.385 174.995 175.328 0.087 0.000 0.986 95 H CA 0.802 56.888 56.048 0.064 0.000 1.251 95 H CB 1.524 31.362 29.762 0.127 0.000 1.493 95 H HN 1.166 nan 8.280 nan 0.000 0.515 96 T N 3.179 117.690 114.554 -0.071 0.000 2.711 96 T HA 0.486 4.837 4.350 0.001 0.000 0.302 96 T C -1.541 173.128 174.700 -0.053 0.000 1.373 96 T CA -0.510 61.548 62.100 -0.069 0.000 1.000 96 T CB 0.790 69.727 68.868 0.115 0.000 1.483 96 T HN 0.279 nan 8.240 nan 0.000 0.499 97 V N 2.285 122.012 119.914 -0.311 0.000 2.448 97 V HA 0.520 4.641 4.120 0.001 0.000 0.295 97 V C 1.700 177.517 176.094 -0.462 0.000 1.025 97 V CA 0.058 62.006 62.300 -0.586 0.000 0.859 97 V CB 1.236 32.322 31.823 -1.229 0.000 0.988 97 V HN 1.132 nan 8.190 nan 0.000 0.431 98 G N 3.455 112.213 108.800 -0.071 0.000 2.469 98 G HA2 -0.296 3.665 3.960 0.001 0.000 0.220 98 G HA3 -0.296 3.665 3.960 0.001 0.000 0.220 98 G C 1.086 176.176 174.900 0.317 0.000 1.136 98 G CA 1.772 47.059 45.100 0.313 0.000 0.759 98 G HN 0.997 nan 8.290 nan 0.000 0.562 99 Y N -0.894 119.488 120.300 0.137 0.000 2.574 99 Y HA 0.096 4.647 4.550 0.001 0.000 0.294 99 Y C 2.048 178.045 175.900 0.162 0.000 1.142 99 Y CA -0.482 57.718 58.100 0.166 0.000 1.314 99 Y CB -0.825 37.650 38.460 0.026 0.000 0.991 99 Y HN 0.193 nan 8.280 nan 0.000 0.555 100 Y N -0.239 120.034 120.300 -0.045 0.000 2.384 100 Y HA -0.197 4.354 4.550 0.001 0.000 0.289 100 Y C 0.776 176.363 175.900 -0.521 0.000 1.152 100 Y CA 0.603 58.478 58.100 -0.375 0.000 1.258 100 Y CB -1.104 36.840 38.460 -0.862 0.000 0.979 100 Y HN 0.297 nan 8.280 nan 0.000 0.549 101 Y N -1.774 118.679 120.300 0.256 0.000 2.658 101 Y HA 0.051 4.602 4.550 0.001 0.000 0.276 101 Y C 1.579 177.571 175.900 0.153 0.000 1.167 101 Y CA -1.297 56.765 58.100 -0.063 0.000 1.230 101 Y CB -0.962 37.033 38.460 -0.775 0.000 1.144 101 Y HN 0.261 nan 8.280 nan 0.000 0.529 102 W N 0.109 121.559 121.300 0.250 0.000 2.465 102 W HA 0.063 4.723 4.660 0.001 0.000 0.268 102 W C 1.308 177.950 176.519 0.205 0.000 1.242 102 W CA 1.008 58.559 57.345 0.343 0.000 1.248 102 W CB -1.177 28.533 29.460 0.416 0.000 1.118 102 W HN 0.196 nan 8.180 nan 0.000 0.587 103 G N 1.642 110.168 108.800 -0.456 0.000 2.422 103 G HA2 -0.338 3.623 3.960 0.001 0.000 0.218 103 G HA3 -0.338 3.623 3.960 0.001 0.000 0.218 103 G C 1.714 176.508 174.900 -0.177 0.000 1.146 103 G CA 1.369 46.169 45.100 -0.500 0.000 0.769 103 G HN 0.392 nan 8.290 nan 0.000 0.547 104 K N -0.645 119.747 120.400 -0.013 0.000 2.057 104 K HA -0.055 4.265 4.320 0.001 0.000 0.206 104 K C -0.201 176.543 176.600 0.239 0.000 1.050 104 K CA 1.270 57.608 56.287 0.084 0.000 0.935 104 K CB 0.192 32.708 32.500 0.027 0.000 0.715 104 K HN 0.217 nan 8.250 nan 0.000 0.439 105 D N -1.874 118.773 120.400 0.412 0.000 2.795 105 D HA 0.085 4.725 4.640 0.001 0.000 0.206 105 D C -2.418 174.206 176.300 0.541 0.000 1.278 105 D CA -1.381 52.901 54.000 0.471 0.000 0.839 105 D CB 1.978 43.179 40.800 0.669 0.000 1.700 105 D HN -0.149 nan 8.370 nan 0.000 0.549 106 P HA -0.085 nan 4.420 nan 0.000 0.225 106 P C 1.174 178.918 177.300 0.741 0.000 1.148 106 P CA 0.818 64.317 63.100 0.665 0.000 0.779 106 P CB 0.234 32.208 31.700 0.457 0.000 0.780 107 T N -0.529 114.297 114.554 0.453 0.000 2.803 107 T HA -0.133 4.218 4.350 0.001 0.000 0.269 107 T C 1.390 176.061 174.700 -0.047 0.000 1.052 107 T CA 1.102 63.178 62.100 -0.040 0.000 1.136 107 T CB -0.973 67.422 68.868 -0.789 0.000 0.864 107 T HN 0.018 nan 8.240 nan 0.000 0.467 108 F N 1.718 121.802 119.950 0.224 0.000 2.192 108 F HA -0.108 4.420 4.527 0.001 0.000 0.301 108 F C 2.567 178.612 175.800 0.408 0.000 1.079 108 F CA 0.988 59.255 58.000 0.445 0.000 1.303 108 F CB -0.520 38.780 39.000 0.500 0.000 1.024 108 F HN 0.170 nan 8.300 nan 0.000 0.494 109 A N -0.482 122.659 122.820 0.535 0.000 2.067 109 A HA -0.009 4.312 4.320 0.001 0.000 0.217 109 A C 2.168 179.791 177.584 0.066 0.000 1.156 109 A CA 0.717 52.966 52.037 0.354 0.000 0.683 109 A CB -0.806 18.414 19.000 0.368 0.000 0.808 109 A HN 0.380 nan 8.150 nan 0.000 0.455 110 L N -0.834 120.366 121.223 -0.039 0.000 2.046 110 L HA -0.189 4.151 4.340 0.001 0.000 0.208 110 L C 2.811 179.542 176.870 -0.232 0.000 1.077 110 L CA 1.283 55.981 54.840 -0.237 0.000 0.747 110 L CB -0.323 41.539 42.059 -0.327 0.000 0.896 110 L HN 0.420 nan 8.230 nan 0.000 0.432 111 A N -1.109 121.509 122.820 -0.336 0.000 2.251 111 A HA 0.297 4.618 4.320 0.001 0.000 0.209 111 A C 2.080 179.694 177.584 0.051 0.000 1.187 111 A CA 0.939 52.831 52.037 -0.242 0.000 0.823 111 A CB -0.237 18.249 19.000 -0.857 0.000 0.846 111 A HN 0.374 nan 8.150 nan 0.000 0.486 112 A N -0.296 122.535 122.820 0.019 0.000 1.972 112 A HA 0.714 5.035 4.320 0.001 0.000 0.219 112 A C 0.985 178.633 177.584 0.105 0.000 1.467 112 A CA 1.093 53.199 52.037 0.115 0.000 0.631 112 A CB -0.295 18.741 19.000 0.061 0.000 1.143 112 A HN 1.559 nan 8.150 nan 0.000 0.502 113 A N -1.210 121.696 122.820 0.143 0.000 2.547 113 A HA 0.545 4.866 4.320 0.001 0.000 0.298 113 A C -0.809 176.713 177.584 -0.105 0.000 1.062 113 A CA 0.127 52.197 52.037 0.056 0.000 0.748 113 A CB 0.600 19.680 19.000 0.133 0.000 1.288 113 A HN 1.680 nan 8.150 nan 0.000 0.396 114 V N -0.929 118.847 119.914 -0.231 0.000 3.001 114 V HA 0.885 5.006 4.120 0.001 0.000 0.314 114 V C -3.014 173.014 176.094 -0.109 0.000 1.099 114 V CA -2.888 59.154 62.300 -0.429 0.000 0.989 114 V CB 1.521 32.902 31.823 -0.736 0.000 1.040 114 V HN 0.610 nan 8.190 nan 0.000 0.434 115 P HA 0.258 nan 4.420 nan 0.000 0.264 115 P C -0.518 177.036 177.300 0.423 0.000 1.183 115 P CA 0.590 63.837 63.100 0.245 0.000 0.763 115 P CB -0.281 31.730 31.700 0.519 0.000 0.807 116 F N -0.700 119.487 119.950 0.395 0.000 3.091 116 F HA -0.239 4.289 4.527 0.001 0.000 0.288 116 F C 1.144 177.174 175.800 0.384 0.000 0.907 116 F CA 0.861 59.095 58.000 0.389 0.000 1.028 116 F CB -2.374 36.935 39.000 0.515 0.000 1.022 116 F HN 0.227 nan 8.300 nan 0.000 0.665 117 S N -0.652 115.271 115.700 0.373 0.000 2.521 117 S HA 0.812 5.283 4.470 0.001 0.000 0.278 117 S C 0.278 175.029 174.600 0.251 0.000 1.140 117 S CA -0.645 57.747 58.200 0.321 0.000 1.028 117 S CB 0.636 63.947 63.200 0.185 0.000 1.203 117 S HN 0.222 nan 8.310 nan 0.000 0.491 118 L N 2.006 123.302 121.223 0.120 0.000 2.395 118 L HA 0.367 4.708 4.340 0.001 0.000 0.269 118 L C 0.782 177.696 176.870 0.073 0.000 1.133 118 L CA -0.489 54.395 54.840 0.074 0.000 0.812 118 L CB 1.387 43.366 42.059 -0.133 0.000 1.125 118 L HN 0.752 nan 8.230 nan 0.000 0.452 119 S N 1.327 117.096 115.700 0.115 0.000 2.640 119 S HA 0.355 4.825 4.470 0.001 0.000 0.262 119 S C 1.191 175.814 174.600 0.038 0.000 1.232 119 S CA -0.164 58.096 58.200 0.100 0.000 0.988 119 S CB 0.948 64.254 63.200 0.177 0.000 1.034 119 S HN 0.682 nan 8.310 nan 0.000 0.569 120 A N 0.878 123.739 122.820 0.068 0.000 1.883 120 A HA -0.110 4.211 4.320 0.001 0.000 0.217 120 A C 2.384 180.030 177.584 0.104 0.000 1.186 120 A CA 1.554 53.642 52.037 0.085 0.000 0.624 120 A CB -0.886 18.172 19.000 0.098 0.000 0.822 120 A HN 0.844 nan 8.150 nan 0.000 0.444 121 R N -1.035 119.533 120.500 0.114 0.000 2.092 121 R HA -0.078 4.263 4.340 0.001 0.000 0.231 121 R C 2.400 178.766 176.300 0.109 0.000 1.119 121 R CA 1.030 57.222 56.100 0.154 0.000 0.970 121 R CB -0.569 29.849 30.300 0.197 0.000 0.864 121 R HN 0.553 nan 8.270 nan 0.000 0.440 122 G N 1.167 109.893 108.800 -0.124 0.000 2.433 122 G HA2 -0.265 3.696 3.960 0.001 0.000 0.216 122 G HA3 -0.265 3.696 3.960 0.001 0.000 0.216 122 G C 1.321 176.224 174.900 0.004 0.000 1.186 122 G CA 0.491 45.345 45.100 -0.410 0.000 0.779 122 G HN 0.185 nan 8.290 nan 0.000 0.543 123 I N 1.386 121.925 120.570 -0.051 0.000 2.286 123 I HA -0.103 4.068 4.170 0.001 0.000 0.248 123 I C 2.201 178.277 176.117 -0.068 0.000 1.115 123 I CA 0.993 62.237 61.300 -0.093 0.000 1.392 123 I CB -0.223 37.675 38.000 -0.169 0.000 1.065 123 I HN 0.018 nan 8.210 nan 0.000 0.418 124 N N 0.972 119.754 118.700 0.138 0.000 2.166 124 N HA -0.115 4.626 4.740 0.001 0.000 0.186 124 N C 1.922 177.647 175.510 0.357 0.000 1.019 124 N CA 1.469 54.735 53.050 0.359 0.000 0.856 124 N CB -0.577 38.166 38.487 0.427 0.000 0.993 124 N HN 0.481 nan 8.380 nan 0.000 0.426 125 A N 0.223 123.199 122.820 0.260 0.000 1.883 125 A HA -0.184 4.137 4.320 0.001 0.000 0.217 125 A C 2.210 179.802 177.584 0.014 0.000 1.186 125 A CA 1.504 53.655 52.037 0.189 0.000 0.624 125 A CB -1.219 17.894 19.000 0.188 0.000 0.822 125 A HN 0.531 nan 8.150 nan 0.000 0.444 126 W N 0.195 121.336 121.300 -0.266 0.000 2.355 126 W HA -0.194 4.466 4.660 0.001 0.000 0.309 126 W C 2.189 178.604 176.519 -0.174 0.000 1.206 126 W CA 2.171 59.319 57.345 -0.327 0.000 1.284 126 W CB -0.681 28.621 29.460 -0.263 0.000 1.145 126 W HN 0.599 nan 8.180 nan 0.000 0.502 127 H N -2.213 116.799 119.070 -0.097 0.000 2.265 127 H HA -0.279 4.278 4.556 0.001 0.000 0.293 127 H C 1.915 176.897 175.328 -0.576 0.000 1.089 127 H CA 2.417 58.197 56.048 -0.447 0.000 1.244 127 H CB -0.598 28.873 29.762 -0.486 0.000 1.355 127 H HN 0.160 nan 8.280 nan 0.000 0.485 128 Y N -1.735 118.475 120.300 -0.150 0.000 2.448 128 Y HA -0.016 4.535 4.550 0.001 0.000 0.289 128 Y C 1.782 177.245 175.900 -0.728 0.000 1.114 128 Y CA 0.707 58.547 58.100 -0.434 0.000 1.235 128 Y CB 0.536 38.717 38.460 -0.465 0.000 1.045 128 Y HN 0.381 nan 8.280 nan 0.000 0.554 129 H N -3.192 115.884 119.070 0.010 0.000 3.535 129 H HA 0.337 4.894 4.556 0.001 0.000 0.260 129 H C 1.741 176.969 175.328 -0.168 0.000 1.173 129 H CA 0.694 56.711 56.048 -0.052 0.000 1.168 129 H CB 0.574 30.331 29.762 -0.009 0.000 1.568 129 H HN 0.246 nan 8.280 nan 0.000 0.602 130 G N 0.032 108.688 108.800 -0.240 0.000 3.233 130 G HA2 0.313 4.274 3.960 0.001 0.000 0.234 130 G HA3 0.313 4.274 3.960 0.001 0.000 0.234 130 G C 1.181 175.806 174.900 -0.460 0.000 1.137 130 G CA 0.254 45.144 45.100 -0.350 0.000 0.763 130 G HN 0.466 nan 8.290 nan 0.000 0.549 131 G N -0.733 107.812 108.800 -0.425 0.000 2.143 131 G HA2 -0.182 3.779 3.960 0.001 0.000 0.249 131 G HA3 -0.182 3.779 3.960 0.001 0.000 0.249 131 G C 1.310 175.856 174.900 -0.589 0.000 0.981 131 G CA 0.585 45.462 45.100 -0.372 0.000 0.665 131 G HN 0.962 nan 8.290 nan 0.000 0.528 132 G N 0.482 108.617 108.800 -1.108 0.000 2.404 132 G HA2 0.003 3.964 3.960 0.001 0.000 0.215 132 G HA3 0.003 3.964 3.960 0.001 0.000 0.215 132 G C 1.782 176.306 174.900 -0.627 0.000 1.174 132 G CA 1.269 45.333 45.100 -1.727 0.000 0.780 132 G HN 0.612 nan 8.290 nan 0.000 0.537 133 I N 1.076 121.419 120.570 -0.379 0.000 2.163 133 I HA -0.184 3.987 4.170 0.001 0.000 0.243 133 I C 2.336 178.414 176.117 -0.065 0.000 1.085 133 I CA 1.397 62.616 61.300 -0.134 0.000 1.347 133 I CB -0.173 37.760 38.000 -0.111 0.000 1.044 133 I HN 0.061 nan 8.210 nan 0.000 0.408 134 D N 0.399 120.738 120.400 -0.102 0.000 2.117 134 D HA -0.150 4.491 4.640 0.001 0.000 0.197 134 D C 2.066 178.357 176.300 -0.015 0.000 0.987 134 D CA 1.044 55.016 54.000 -0.048 0.000 0.829 134 D CB -0.256 40.515 40.800 -0.050 0.000 0.961 134 D HN 0.106 nan 8.370 nan 0.000 0.460 135 L N 0.079 121.283 121.223 -0.033 0.000 2.017 135 L HA -0.178 4.162 4.340 0.001 0.000 0.208 135 L C 2.177 179.158 176.870 0.186 0.000 1.073 135 L CA 1.454 56.333 54.840 0.066 0.000 0.745 135 L CB -1.100 41.005 42.059 0.076 0.000 0.894 135 L HN 0.085 nan 8.230 nan 0.000 0.432 136 Y N 0.435 120.754 120.300 0.032 0.000 2.181 136 Y HA -0.210 4.341 4.550 0.001 0.000 0.288 136 Y C 2.494 178.421 175.900 0.045 0.000 1.146 136 Y CA 1.479 59.624 58.100 0.075 0.000 1.164 136 Y CB -0.324 38.172 38.460 0.060 0.000 0.982 136 Y HN 0.320 nan 8.280 nan 0.000 0.515 137 N N 0.468 119.169 118.700 0.002 0.000 2.244 137 N HA -0.139 4.601 4.740 0.001 0.000 0.183 137 N C 1.668 177.123 175.510 -0.090 0.000 1.016 137 N CA 1.406 54.377 53.050 -0.133 0.000 0.866 137 N CB -0.236 38.160 38.487 -0.152 0.000 0.980 137 N HN 0.551 nan 8.380 nan 0.000 0.430 138 E N -0.189 120.006 120.200 -0.009 0.000 2.077 138 E HA -0.175 4.176 4.350 0.001 0.000 0.193 138 E C 1.562 178.168 176.600 0.010 0.000 0.989 138 E CA 0.756 57.160 56.400 0.006 0.000 0.800 138 E CB -0.204 29.523 29.700 0.045 0.000 0.746 138 E HN 0.303 nan 8.360 nan 0.000 0.452 139 F N 1.208 121.103 119.950 -0.092 0.000 2.134 139 F HA -0.117 4.411 4.527 0.001 0.000 0.299 139 F C 1.803 177.487 175.800 -0.193 0.000 1.097 139 F CA 1.234 59.159 58.000 -0.125 0.000 1.264 139 F CB -0.067 38.865 39.000 -0.112 0.000 1.001 139 F HN -0.099 nan 8.300 nan 0.000 0.479 140 L N -0.721 120.255 121.223 -0.411 0.000 2.395 140 L HA -0.101 4.240 4.340 0.001 0.000 0.218 140 L C 2.619 179.280 176.870 -0.348 0.000 1.130 140 L CA 0.865 55.413 54.840 -0.486 0.000 0.826 140 L CB -0.756 41.035 42.059 -0.446 0.000 0.941 140 L HN 0.215 nan 8.230 nan 0.000 0.451 141 S N 0.662 116.188 115.700 -0.290 0.000 2.359 141 S HA -0.278 4.193 4.470 0.001 0.000 0.224 141 S C 2.040 176.490 174.600 -0.251 0.000 1.035 141 S CA 1.954 60.030 58.200 -0.207 0.000 1.018 141 S CB -0.129 62.984 63.200 -0.144 0.000 0.876 141 S HN 0.664 nan 8.310 nan 0.000 0.448 142 Q N -0.815 118.751 119.800 -0.390 0.000 2.291 142 Q HA -0.144 4.197 4.340 0.001 0.000 0.206 142 Q C 0.778 176.464 176.000 -0.523 0.000 0.976 142 Q CA 1.459 56.983 55.803 -0.465 0.000 0.875 142 Q CB -0.566 27.818 28.738 -0.590 0.000 0.927 142 Q HN 0.678 nan 8.270 nan 0.000 0.450 143 H N 0.976 119.892 119.070 -0.258 0.000 2.505 143 H HA 0.184 4.741 4.556 0.001 0.000 0.289 143 H C -0.145 175.102 175.328 -0.135 0.000 1.052 143 H CA 0.030 55.972 56.048 -0.176 0.000 1.156 143 H CB 0.337 30.000 29.762 -0.164 0.000 1.507 143 H HN 0.360 nan 8.280 nan 0.000 0.548 144 N N 0.644 119.301 118.700 -0.071 0.000 2.735 144 N HA -0.189 4.552 4.740 0.001 0.000 0.248 144 N C -0.417 175.065 175.510 -0.046 0.000 1.083 144 N CA 0.667 53.686 53.050 -0.051 0.000 0.703 144 N CB -1.695 36.772 38.487 -0.033 0.000 1.005 144 N HN 0.451 nan 8.380 nan 0.000 0.550 145 I N -0.087 120.436 120.570 -0.078 0.000 2.545 145 I HA 0.392 4.563 4.170 0.001 0.000 0.292 145 I C -0.032 175.997 176.117 -0.148 0.000 1.040 145 I CA -0.963 60.280 61.300 -0.094 0.000 1.068 145 I CB 2.479 40.409 38.000 -0.117 0.000 1.251 145 I HN -0.285 nan 8.210 nan 0.000 0.424 146 V N 5.065 124.896 119.914 -0.139 0.000 2.409 146 V HA 0.770 4.891 4.120 0.001 0.000 0.291 146 V C -0.054 175.843 176.094 -0.330 0.000 1.020 146 V CA -0.400 61.709 62.300 -0.318 0.000 0.848 146 V CB 1.484 33.033 31.823 -0.457 0.000 0.990 146 V HN 0.813 nan 8.190 nan 0.000 0.430 147 A N 5.162 127.678 122.820 -0.507 0.000 2.374 147 A HA 0.981 5.301 4.320 0.001 0.000 0.317 147 A C -1.280 175.994 177.584 -0.517 0.000 1.094 147 A CA -0.422 51.441 52.037 -0.290 0.000 0.765 147 A CB 1.207 20.122 19.000 -0.142 0.000 1.268 147 A HN 0.634 nan 8.150 nan 0.000 0.438 148 F N 0.743 120.935 119.950 0.403 0.000 2.576 148 F HA 0.531 5.058 4.527 0.001 0.000 0.313 148 F C -2.394 173.528 175.800 0.204 0.000 1.078 148 F CA -2.295 55.872 58.000 0.278 0.000 0.921 148 F CB 2.218 41.387 39.000 0.281 0.000 1.232 148 F HN 0.276 nan 8.300 nan 0.000 0.459 149 P HA 0.104 nan 4.420 nan 0.000 0.264 149 P C 0.216 177.585 177.300 0.115 0.000 1.183 149 P CA 0.367 63.294 63.100 -0.288 0.000 0.763 149 P CB 0.521 32.000 31.700 -0.368 0.000 0.807 150 G N 1.578 110.368 108.800 -0.016 0.000 4.379 150 G HA2 0.543 4.504 3.960 0.001 0.000 0.290 150 G HA3 0.543 4.504 3.960 0.001 0.000 0.290 150 G C 0.007 174.944 174.900 0.062 0.000 1.065 150 G CA 0.106 45.224 45.100 0.029 0.000 0.833 150 G HN 0.860 nan 8.290 nan 0.000 0.512 151 G N -0.223 108.620 108.800 0.072 0.000 2.317 151 G HA2 0.260 4.221 3.960 0.001 0.000 0.445 151 G HA3 0.260 4.221 3.960 0.001 0.000 0.445 151 G C -1.869 173.063 174.900 0.054 0.000 1.486 151 G CA -0.877 44.280 45.100 0.095 0.000 0.991 151 G HN 0.472 nan 8.290 nan 0.000 0.660 152 N N -1.568 117.187 118.700 0.093 0.000 2.235 152 N HA 0.673 5.414 4.740 0.001 0.000 0.293 152 N C 1.089 176.628 175.510 0.047 0.000 1.083 152 N CA 0.101 53.188 53.050 0.061 0.000 0.801 152 N CB 1.899 40.446 38.487 0.100 0.000 1.559 152 N HN 0.787 nan 8.380 nan 0.000 0.472 153 T N -0.292 114.215 114.554 -0.077 0.000 3.044 153 T HA 0.403 4.754 4.350 0.001 0.000 0.250 153 T C 0.973 175.534 174.700 -0.232 0.000 1.081 153 T CA 0.401 62.310 62.100 -0.319 0.000 1.040 153 T CB -0.416 68.152 68.868 -0.499 0.000 0.962 153 T HN 0.854 nan 8.240 nan 0.000 0.506 154 G N 1.214 109.967 108.800 -0.078 0.000 2.782 154 G HA2 -0.133 3.828 3.960 0.001 0.000 0.228 154 G HA3 -0.133 3.828 3.960 0.001 0.000 0.228 154 G C -0.448 174.405 174.900 -0.078 0.000 1.372 154 G CA -0.681 44.397 45.100 -0.037 0.000 0.862 154 G HN 0.774 nan 8.290 nan 0.000 0.547 155 V N 2.042 121.923 119.914 -0.055 0.000 2.617 155 V HA 0.142 4.263 4.120 0.001 0.000 0.304 155 V C 1.301 177.314 176.094 -0.135 0.000 1.040 155 V CA 0.837 63.080 62.300 -0.094 0.000 1.149 155 V CB 0.762 32.545 31.823 -0.066 0.000 0.914 155 V HN 0.728 nan 8.190 nan 0.000 0.487 159 G N -1.253 107.875 108.800 0.547 0.000 2.525 159 G HA2 0.100 4.060 3.960 0.001 0.000 0.685 159 G HA3 0.100 4.060 3.960 0.001 0.000 0.685 159 G C -1.131 174.086 174.900 0.530 0.000 1.290 159 G CA -0.480 44.974 45.100 0.589 0.000 0.915 159 G HN 0.706 nan 8.290 nan 0.000 0.548 160 W N -0.612 120.921 121.300 0.389 0.000 2.475 160 W HA 0.758 5.419 4.660 0.001 0.000 0.317 160 W C -0.593 176.034 176.519 0.180 0.000 1.046 160 W CA -0.664 56.871 57.345 0.317 0.000 1.215 160 W CB 1.479 30.912 29.460 -0.045 0.000 1.335 160 W HN 0.397 nan 8.180 nan 0.000 0.471 161 F N 2.089 122.298 119.950 0.431 0.000 2.520 161 F HA 0.429 4.956 4.527 0.001 0.000 0.322 161 F C 1.361 177.389 175.800 0.379 0.000 1.103 161 F CA -1.331 56.879 58.000 0.349 0.000 0.926 161 F CB 1.877 41.105 39.000 0.379 0.000 1.154 161 F HN 0.295 nan 8.300 nan 0.000 0.453 162 R N 0.887 121.608 120.500 0.368 0.000 2.115 162 R HA 0.127 4.468 4.340 0.001 0.000 0.226 162 R C 0.137 176.687 176.300 0.416 0.000 1.100 162 R CA 0.911 57.205 56.100 0.323 0.000 0.980 162 R CB 0.190 30.581 30.300 0.152 0.000 0.875 162 R HN 0.487 nan 8.270 nan 0.000 0.445 163 R N 0.461 121.179 120.500 0.362 0.000 2.725 163 R HA 0.211 4.552 4.340 0.001 0.000 0.277 163 R C -1.002 175.368 176.300 0.115 0.000 0.987 163 R CA -0.659 55.544 56.100 0.173 0.000 0.901 163 R CB 2.184 32.552 30.300 0.113 0.000 1.207 163 R HN 0.034 nan 8.270 nan 0.000 0.463 164 E N 2.421 122.524 120.200 -0.161 0.000 2.398 164 E HA 0.172 4.523 4.350 0.001 0.000 0.263 164 E C -0.085 176.497 176.600 -0.030 0.000 1.046 164 E CA 0.051 56.398 56.400 -0.089 0.000 0.908 164 E CB 0.754 30.310 29.700 -0.241 0.000 0.963 164 E HN 0.359 nan 8.360 nan 0.000 0.431 165 I N -0.760 119.757 120.570 -0.090 0.000 2.569 165 I HA 0.430 4.601 4.170 0.001 0.000 0.296 165 I C -0.077 176.016 176.117 -0.040 0.000 1.028 165 I CA -0.763 60.476 61.300 -0.101 0.000 1.082 165 I CB 1.855 39.762 38.000 -0.155 0.000 1.264 165 I HN 0.302 nan 8.210 nan 0.000 0.429 166 N N 2.090 120.785 118.700 -0.009 0.000 2.266 166 N HA 0.085 4.825 4.740 0.001 0.000 0.217 166 N C 0.156 175.672 175.510 0.009 0.000 1.211 166 N CA 0.510 53.570 53.050 0.015 0.000 0.881 166 N CB 1.315 39.806 38.487 0.008 0.000 1.153 166 N HN 0.898 nan 8.380 nan 0.000 0.489 167 T N -2.827 111.725 114.554 -0.002 0.000 2.887 167 T HA 0.432 4.782 4.350 0.001 0.000 0.292 167 T C 1.318 176.010 174.700 -0.013 0.000 1.087 167 T CA -0.608 61.487 62.100 -0.008 0.000 1.009 167 T CB 1.895 70.757 68.868 -0.009 0.000 1.203 167 T HN -0.275 nan 8.240 nan 0.000 0.518 168 V N 1.351 121.253 119.914 -0.020 0.000 2.343 168 V HA -0.091 4.030 4.120 0.001 0.000 0.247 168 V C 3.169 179.256 176.094 -0.013 0.000 1.051 168 V CA 2.466 64.752 62.300 -0.023 0.000 1.036 168 V CB -1.561 30.242 31.823 -0.032 0.000 0.654 168 V HN 1.075 nan 8.190 nan 0.000 0.451 169 A N -0.477 122.337 122.820 -0.011 0.000 1.917 169 A HA -0.192 4.129 4.320 0.001 0.000 0.219 169 A C 1.285 178.869 177.584 0.001 0.000 1.182 169 A CA 1.614 53.648 52.037 -0.006 0.000 0.633 169 A CB -0.572 18.425 19.000 -0.006 0.000 0.819 169 A HN 0.549 nan 8.150 nan 0.000 0.448 173 G N 2.438 111.240 108.800 0.003 0.000 2.184 173 G HA2 -0.306 3.655 3.960 0.001 0.000 0.264 173 G HA3 -0.306 3.655 3.960 0.001 0.000 0.264 173 G C -0.187 174.715 174.900 0.002 0.000 0.975 173 G CA 0.157 45.258 45.100 0.000 0.000 0.642 173 G HN 0.858 nan 8.290 nan 0.000 0.536 174 L N 1.395 122.626 121.223 0.012 0.000 2.615 174 L HA 0.450 4.790 4.340 0.001 0.000 0.271 174 L C 0.888 177.748 176.870 -0.017 0.000 1.183 174 L CA 0.518 55.367 54.840 0.015 0.000 0.933 174 L CB 0.134 42.225 42.059 0.053 0.000 1.199 174 L HN 0.290 nan 8.230 nan 0.000 0.487 178 V N 2.641 122.467 119.914 -0.147 0.000 3.167 178 V HA 0.897 5.018 4.120 0.001 0.000 0.293 178 V C -0.927 175.045 176.094 -0.203 0.000 1.379 178 V CA 0.302 62.455 62.300 -0.245 0.000 1.019 178 V CB 2.249 33.826 31.823 -0.410 0.000 1.115 178 V HN 0.835 nan 8.190 nan 0.000 0.442 179 G N 1.589 110.244 108.800 -0.242 0.000 3.058 179 G HA2 0.830 4.791 3.960 0.001 0.000 0.282 179 G HA3 0.830 4.791 3.960 0.001 0.000 0.282 179 G C 0.496 175.215 174.900 -0.303 0.000 1.248 179 G CA 0.013 45.008 45.100 -0.175 0.000 0.822 179 G HN 2.228 nan 8.290 nan 0.000 0.579 180 G N -0.771 107.859 108.800 -0.282 0.000 2.574 180 G HA2 -0.245 3.716 3.960 0.001 0.000 0.282 180 G HA3 -0.245 3.716 3.960 0.001 0.000 0.282 180 G C 0.924 175.220 174.900 -1.006 0.000 1.257 180 G CA 0.847 45.429 45.100 -0.863 0.000 0.956 180 G HN 0.890 nan 8.290 nan 0.000 0.560 181 F N 1.284 120.496 119.950 -1.229 0.000 2.095 181 F HA 0.009 4.536 4.527 0.001 0.000 0.298 181 F C 3.213 178.793 175.800 -0.367 0.000 1.104 181 F CA 2.909 60.498 58.000 -0.686 0.000 1.232 181 F CB -0.576 38.162 39.000 -0.436 0.000 0.987 181 F HN 0.606 nan 8.300 nan 0.000 0.475 182 A N 0.075 122.753 122.820 -0.237 0.000 1.908 182 A HA -0.133 4.188 4.320 0.001 0.000 0.218 182 A C 2.506 179.946 177.584 -0.240 0.000 1.181 182 A CA 1.910 53.755 52.037 -0.321 0.000 0.627 182 A CB -1.626 16.814 19.000 -0.934 0.000 0.818 182 A HN 0.428 nan 8.150 nan 0.000 0.445 183 G N -0.656 107.970 108.800 -0.290 0.000 2.402 183 G HA2 -0.225 3.735 3.960 0.001 0.000 0.216 183 G HA3 -0.225 3.735 3.960 0.001 0.000 0.216 183 G C 1.636 176.487 174.900 -0.082 0.000 1.162 183 G CA 1.122 46.114 45.100 -0.181 0.000 0.777 183 G HN 0.576 nan 8.290 nan 0.000 0.539 184 K N -0.029 120.321 120.400 -0.084 0.000 2.063 184 K HA -0.012 4.309 4.320 0.001 0.000 0.208 184 K C 1.308 177.897 176.600 -0.018 0.000 1.048 184 K CA 0.410 56.679 56.287 -0.031 0.000 0.928 184 K CB -0.289 32.191 32.500 -0.033 0.000 0.713 184 K HN 0.181 nan 8.250 nan 0.000 0.442 188 R N 0.830 121.319 120.500 -0.018 0.000 2.193 188 R HA 0.032 4.372 4.340 0.001 0.000 0.229 188 R C 1.750 178.033 176.300 -0.027 0.000 1.110 188 R CA 0.947 57.030 56.100 -0.028 0.000 0.988 188 R CB 0.047 30.323 30.300 -0.040 0.000 0.871 188 R HN 0.263 nan 8.270 nan 0.000 0.458 189 L N -0.631 120.580 121.223 -0.020 0.000 2.607 189 L HA 0.221 4.562 4.340 0.001 0.000 0.228 189 L C 1.132 177.995 176.870 -0.013 0.000 1.123 189 L CA 0.344 55.171 54.840 -0.021 0.000 0.890 189 L CB 0.429 42.474 42.059 -0.023 0.000 1.103 189 L HN 0.391 nan 8.230 nan 0.000 0.468 190 G N 0.286 109.079 108.800 -0.011 0.000 2.195 190 G HA2 -0.263 3.698 3.960 0.001 0.000 0.224 190 G HA3 -0.263 3.698 3.960 0.001 0.000 0.224 190 G C 0.314 175.212 174.900 -0.004 0.000 0.990 190 G CA 0.098 45.194 45.100 -0.008 0.000 0.639 190 G HN 0.173 nan 8.290 nan 0.000 0.514 191 V N 0.578 120.492 119.914 0.001 0.000 2.924 191 V HA 0.715 4.836 4.120 0.001 0.000 0.305 191 V C 0.901 176.986 176.094 -0.016 0.000 1.073 191 V CA 0.205 62.504 62.300 -0.002 0.000 1.098 191 V CB 1.818 33.646 31.823 0.009 0.000 1.000 191 V HN 1.502 nan 8.190 nan 0.000 0.484 192 V N 7.006 126.906 119.914 -0.023 0.000 2.275 192 V HA 0.617 4.738 4.120 0.001 0.000 0.272 192 V C -2.413 173.655 176.094 -0.043 0.000 1.028 192 V CA -2.141 60.141 62.300 -0.029 0.000 0.810 192 V CB 0.947 32.756 31.823 -0.023 0.000 1.043 192 V HN 1.018 nan 8.190 nan 0.000 0.453 193 P HA 0.187 nan 4.420 nan 0.000 0.266 193 P C -0.907 176.361 177.300 -0.053 0.000 1.195 193 P CA 0.309 63.369 63.100 -0.066 0.000 0.768 193 P CB 0.359 32.019 31.700 -0.065 0.000 0.838 194 Q N 2.108 121.871 119.800 -0.061 0.000 2.312 194 Q HA 0.356 4.696 4.340 0.001 0.000 0.263 194 Q C -0.636 175.343 176.000 -0.034 0.000 0.995 194 Q CA -0.753 55.023 55.803 -0.046 0.000 0.853 194 Q CB 1.854 30.560 28.738 -0.053 0.000 1.300 194 Q HN 0.359 nan 8.270 nan 0.000 0.448 195 Q N 1.894 121.683 119.800 -0.019 0.000 2.400 195 Q HA 0.590 4.931 4.340 0.001 0.000 0.255 195 Q C -0.723 175.278 176.000 0.002 0.000 1.008 195 Q CA 0.262 56.062 55.803 -0.005 0.000 0.841 195 Q CB 1.110 29.847 28.738 -0.002 0.000 1.220 195 Q HN 0.449 nan 8.270 nan 0.000 0.474 196 I N 1.167 121.747 120.570 0.017 0.000 2.569 196 I HA 0.595 4.766 4.170 0.001 0.000 0.290 196 I C -0.396 175.757 176.117 0.059 0.000 1.088 196 I CA -1.371 59.944 61.300 0.025 0.000 1.047 196 I CB 2.075 40.082 38.000 0.011 0.000 1.237 196 I HN 0.551 nan 8.210 nan 0.000 0.421 197 A N 3.906 126.758 122.820 0.052 0.000 2.511 197 A HA 0.398 4.718 4.320 0.001 0.000 0.242 197 A C 1.507 179.153 177.584 0.103 0.000 1.069 197 A CA 0.531 52.613 52.037 0.076 0.000 0.763 197 A CB 0.160 19.188 19.000 0.047 0.000 1.001 197 A HN 1.065 nan 8.150 nan 0.000 0.498 198 G N 2.488 111.401 108.800 0.188 0.000 2.606 198 G HA2 -0.256 3.705 3.960 0.001 0.000 0.221 198 G HA3 -0.256 3.705 3.960 0.001 0.000 0.221 198 G C 1.406 176.293 174.900 -0.023 0.000 1.152 198 G CA 1.546 46.750 45.100 0.175 0.000 0.765 198 G HN 1.335 nan 8.290 nan 0.000 0.595 199 G N -0.298 108.508 108.800 0.009 0.000 2.534 199 G HA2 0.003 3.964 3.960 0.001 0.000 0.217 199 G HA3 0.003 3.964 3.960 0.001 0.000 0.217 199 G C 1.247 176.139 174.900 -0.014 0.000 1.128 199 G CA 1.036 46.118 45.100 -0.030 0.000 0.784 199 G HN 0.415 nan 8.290 nan 0.000 0.542 200 D N 0.057 120.462 120.400 0.009 0.000 2.339 200 D HA 0.123 4.764 4.640 0.001 0.000 0.217 200 D C 2.275 178.589 176.300 0.022 0.000 1.050 200 D CA -0.169 53.840 54.000 0.015 0.000 0.856 200 D CB 0.478 41.285 40.800 0.011 0.000 0.922 200 D HN 0.352 nan 8.370 nan 0.000 0.518 201 I N 0.194 120.782 120.570 0.030 0.000 2.163 201 I HA -0.280 3.890 4.170 0.001 0.000 0.240 201 I C 2.383 178.544 176.117 0.072 0.000 1.081 201 I CA 0.979 62.296 61.300 0.029 0.000 1.353 201 I CB -0.317 37.699 38.000 0.026 0.000 1.054 201 I HN -0.040 nan 8.210 nan 0.000 0.407 202 Y N 2.484 122.807 120.300 0.040 0.000 2.081 202 Y HA -0.221 4.329 4.550 0.001 0.000 0.280 202 Y C -0.505 175.374 175.900 -0.034 0.000 1.163 202 Y CA 2.107 60.223 58.100 0.027 0.000 1.135 202 Y CB -1.551 36.845 38.460 -0.106 0.000 0.970 202 Y HN 0.102 nan 8.280 nan 0.000 0.498 203 P HA -0.223 nan 4.420 nan 0.000 0.216 203 P C 1.371 178.641 177.300 -0.050 0.000 1.150 203 P CA 2.448 65.571 63.100 0.038 0.000 0.837 203 P CB -0.357 31.373 31.700 0.050 0.000 0.786 204 A N -0.605 122.187 122.820 -0.047 0.000 1.902 204 A HA -0.174 4.146 4.320 0.001 0.000 0.217 204 A C 2.261 179.782 177.584 -0.103 0.000 1.181 204 A CA 1.500 53.498 52.037 -0.064 0.000 0.623 204 A CB -1.653 17.314 19.000 -0.055 0.000 0.818 204 A HN 0.119 nan 8.150 nan 0.000 0.443 205 L N -1.037 120.093 121.223 -0.154 0.000 2.056 205 L HA -0.195 4.146 4.340 0.001 0.000 0.207 205 L C 2.674 179.421 176.870 -0.205 0.000 1.078 205 L CA 1.745 56.471 54.840 -0.190 0.000 0.749 205 L CB -0.500 41.408 42.059 -0.252 0.000 0.901 205 L HN 0.552 nan 8.230 nan 0.000 0.433 206 E N 0.575 120.601 120.200 -0.291 0.000 2.070 206 E HA -0.262 4.088 4.350 0.001 0.000 0.197 206 E C 1.892 178.419 176.600 -0.122 0.000 1.004 206 E CA 1.479 57.728 56.400 -0.251 0.000 0.805 206 E CB 0.130 29.681 29.700 -0.249 0.000 0.744 206 E HN 0.389 nan 8.360 nan 0.000 0.451 207 K N -1.177 119.168 120.400 -0.091 0.000 2.459 207 K HA 0.061 4.382 4.320 0.001 0.000 0.193 207 K C 0.912 177.484 176.600 -0.047 0.000 1.030 207 K CA 0.464 56.719 56.287 -0.054 0.000 1.026 207 K CB 0.540 33.016 32.500 -0.040 0.000 0.809 207 K HN 0.314 nan 8.250 nan 0.000 0.504 208 G N 1.388 110.152 108.800 -0.059 0.000 2.160 208 G HA2 -0.270 3.690 3.960 0.001 0.000 0.251 208 G HA3 -0.270 3.690 3.960 0.001 0.000 0.251 208 G C 0.729 175.606 174.900 -0.038 0.000 1.008 208 G CA 0.826 45.900 45.100 -0.043 0.000 0.724 208 G HN 0.289 nan 8.290 nan 0.000 0.514 209 T N -0.034 114.492 114.554 -0.046 0.000 3.055 209 T HA 0.322 4.673 4.350 0.001 0.000 0.265 209 T C 1.307 175.980 174.700 -0.046 0.000 1.111 209 T CA 1.326 63.403 62.100 -0.039 0.000 1.118 209 T CB -0.120 68.726 68.868 -0.036 0.000 0.909 209 T HN 0.993 nan 8.240 nan 0.000 0.501 210 I N -3.058 117.475 120.570 -0.061 0.000 3.042 210 I HA 0.551 4.722 4.170 0.001 0.000 0.310 210 I C -0.420 175.649 176.117 -0.080 0.000 1.117 210 I CA -1.026 60.230 61.300 -0.075 0.000 1.003 210 I CB 2.092 40.035 38.000 -0.095 0.000 1.228 210 I HN -0.357 nan 8.210 nan 0.000 0.443 211 D N 2.039 122.384 120.400 -0.092 0.000 2.338 211 D HA 0.386 5.027 4.640 0.001 0.000 0.208 211 D C 0.475 176.671 176.300 -0.174 0.000 0.997 211 D CA 0.788 54.741 54.000 -0.078 0.000 0.880 211 D CB 1.163 41.940 40.800 -0.039 0.000 0.980 211 D HN 0.705 nan 8.370 nan 0.000 0.509 212 A N -0.621 122.019 122.820 -0.301 0.000 2.601 212 A HA 0.581 4.902 4.320 0.001 0.000 0.291 212 A C -1.114 176.235 177.584 -0.391 0.000 1.075 212 A CA -0.477 51.232 52.037 -0.545 0.000 0.671 212 A CB 1.976 20.157 19.000 -1.364 0.000 1.277 212 A HN -0.110 nan 8.150 nan 0.000 0.417 213 T N 0.008 114.361 114.554 -0.335 0.000 2.916 213 T HA 0.605 4.956 4.350 0.001 0.000 0.305 213 T C -1.099 173.613 174.700 0.020 0.000 1.119 213 T CA -0.157 61.830 62.100 -0.189 0.000 1.008 213 T CB 1.268 69.965 68.868 -0.286 0.000 1.129 213 T HN 1.040 nan 8.240 nan 0.000 0.480 214 E N 3.137 123.401 120.200 0.105 0.000 2.250 214 E HA 0.586 4.936 4.350 0.001 0.000 0.265 214 E C 0.138 177.042 176.600 0.507 0.000 1.033 214 E CA -0.708 55.892 56.400 0.333 0.000 0.888 214 E CB 1.537 31.388 29.700 0.252 0.000 1.151 214 E HN 0.713 nan 8.360 nan 0.000 0.412 215 W N 1.148 122.668 121.300 0.367 0.000 4.484 215 W HA 0.293 4.954 4.660 0.001 0.000 0.251 215 W C -0.170 176.569 176.519 0.365 0.000 3.470 215 W CA 0.142 57.711 57.345 0.372 0.000 1.142 215 W CB 0.033 29.797 29.460 0.506 0.000 2.115 215 W HN 0.376 nan 8.180 nan 0.000 0.350 216 V N 0.046 120.186 119.914 0.377 0.000 5.243 216 V HA 0.635 4.755 4.120 0.001 0.000 0.129 216 V C 0.545 176.827 176.094 0.313 0.000 0.924 216 V CA 0.477 62.886 62.300 0.181 0.000 1.377 216 V CB 0.262 32.090 31.823 0.009 0.000 2.235 216 V HN 0.413 nan 8.190 nan 0.000 0.454 217 G N -0.938 108.094 108.800 0.387 0.000 2.782 217 G HA2 0.520 4.481 3.960 0.001 0.000 0.304 217 G HA3 0.520 4.481 3.960 0.001 0.000 0.304 217 G C -2.753 172.481 174.900 0.556 0.000 1.315 217 G CA -0.238 45.091 45.100 0.382 0.000 0.791 217 G HN 0.200 nan 8.290 nan 0.000 0.519 218 P HA -0.096 nan 4.420 nan 0.000 0.216 218 P C 1.335 178.902 177.300 0.445 0.000 1.153 218 P CA 1.009 64.428 63.100 0.532 0.000 0.848 218 P CB 0.004 31.929 31.700 0.376 0.000 0.787 219 Y N 1.192 121.695 120.300 0.339 0.000 2.097 219 Y HA -0.226 4.324 4.550 0.001 0.000 0.282 219 Y C 1.955 178.039 175.900 0.307 0.000 1.152 219 Y CA 1.878 60.151 58.100 0.288 0.000 1.136 219 Y CB -0.714 37.916 38.460 0.282 0.000 0.975 219 Y HN -0.114 nan 8.280 nan 0.000 0.498 220 D N -0.173 120.409 120.400 0.304 0.000 2.123 220 D HA -0.147 4.493 4.640 0.001 0.000 0.200 220 D C 1.562 178.056 176.300 0.324 0.000 0.976 220 D CA 1.485 55.640 54.000 0.258 0.000 0.831 220 D CB -0.301 40.783 40.800 0.474 0.000 0.974 220 D HN 0.463 nan 8.370 nan 0.000 0.469 221 D N 0.971 121.668 120.400 0.495 0.000 2.144 221 D HA -0.146 4.494 4.640 0.001 0.000 0.199 221 D C 1.857 178.199 176.300 0.071 0.000 0.984 221 D CA 0.609 54.892 54.000 0.470 0.000 0.834 221 D CB -0.308 41.021 40.800 0.881 0.000 0.955 221 D HN 0.380 nan 8.370 nan 0.000 0.465 222 E N 0.967 121.245 120.200 0.131 0.000 2.118 222 E HA -0.219 4.131 4.350 0.001 0.000 0.195 222 E C 1.515 178.064 176.600 -0.086 0.000 0.992 222 E CA 1.062 57.501 56.400 0.066 0.000 0.804 222 E CB 0.119 29.866 29.700 0.079 0.000 0.741 222 E HN 0.192 nan 8.360 nan 0.000 0.458 223 K N -0.051 120.251 120.400 -0.163 0.000 2.280 223 K HA -0.079 4.242 4.320 0.001 0.000 0.202 223 K C 1.827 178.198 176.600 -0.381 0.000 1.047 223 K CA 0.436 56.590 56.287 -0.222 0.000 0.942 223 K CB 0.126 32.516 32.500 -0.184 0.000 0.739 223 K HN 0.228 nan 8.250 nan 0.000 0.457 224 L N -0.290 120.574 121.223 -0.599 0.000 2.446 224 L HA 0.055 4.396 4.340 0.001 0.000 0.219 224 L C 1.170 177.401 176.870 -1.065 0.000 1.116 224 L CA 1.123 55.361 54.840 -1.002 0.000 0.844 224 L CB -0.928 40.097 42.059 -1.724 0.000 0.970 224 L HN 0.464 nan 8.230 nan 0.000 0.457 225 G N -0.216 108.058 108.800 -0.878 0.000 2.198 225 G HA2 -0.338 3.623 3.960 0.001 0.000 0.260 225 G HA3 -0.338 3.623 3.960 0.001 0.000 0.260 225 G C 0.646 174.977 174.900 -0.949 0.000 1.025 225 G CA 0.389 44.884 45.100 -1.008 0.000 0.769 225 G HN 0.240 nan 8.290 nan 0.000 0.507 226 F N 0.258 119.704 119.950 -0.839 0.000 2.250 226 F HA 0.022 4.550 4.527 0.001 0.000 0.301 226 F C 2.533 177.947 175.800 -0.642 0.000 1.077 226 F CA 1.247 58.751 58.000 -0.827 0.000 1.348 226 F CB -0.920 37.265 39.000 -1.358 0.000 1.040 226 F HN 0.503 nan 8.300 nan 0.000 0.509 227 F N 0.048 119.770 119.950 -0.380 0.000 2.408 227 F HA -0.064 4.463 4.527 0.001 0.000 0.300 227 F C 1.686 177.478 175.800 -0.012 0.000 1.090 227 F CA 0.781 58.755 58.000 -0.043 0.000 1.427 227 F CB -1.361 37.658 39.000 0.032 0.000 1.070 227 F HN -0.123 nan 8.300 nan 0.000 0.549 228 K N 0.680 120.842 120.400 -0.397 0.000 2.366 228 K HA 0.060 4.381 4.320 0.001 0.000 0.198 228 K C 1.531 178.071 176.600 -0.100 0.000 1.044 228 K CA 1.216 57.392 56.287 -0.184 0.000 0.973 228 K CB 0.173 32.541 32.500 -0.219 0.000 0.767 228 K HN 0.478 nan 8.250 nan 0.000 0.475 229 V N -5.497 114.336 119.914 -0.134 0.000 3.359 229 V HA 0.473 4.593 4.120 0.001 0.000 0.270 229 V C 0.093 176.162 176.094 -0.042 0.000 1.583 229 V CA -0.110 62.099 62.300 -0.151 0.000 1.019 229 V CB 1.041 32.625 31.823 -0.399 0.000 0.831 229 V HN -0.047 nan 8.190 nan 0.000 0.426 230 A N 1.718 124.567 122.820 0.049 0.000 3.277 230 A HA 0.696 5.017 4.320 0.001 0.000 0.281 230 A C -2.240 175.560 177.584 0.360 0.000 1.179 230 A CA -0.217 51.934 52.037 0.190 0.000 0.879 230 A CB 0.517 19.605 19.000 0.146 0.000 1.374 230 A HN 0.228 nan 8.150 nan 0.000 0.590 231 P HA 0.075 nan 4.420 nan 0.000 0.255 231 P C -0.440 176.852 177.300 -0.013 0.000 1.248 231 P CA 0.382 63.577 63.100 0.159 0.000 0.807 231 P CB -0.193 31.453 31.700 -0.089 0.000 1.150 232 Y N 0.412 120.929 120.300 0.363 0.000 2.452 232 Y HA 0.238 4.789 4.550 0.001 0.000 0.348 232 Y C 0.403 176.441 175.900 0.230 0.000 0.985 232 Y CA -0.657 57.579 58.100 0.226 0.000 1.214 232 Y CB -0.059 38.565 38.460 0.273 0.000 1.136 232 Y HN -0.053 nan 8.280 nan 0.000 0.523 233 Y N 4.999 125.211 120.300 -0.148 0.000 2.491 233 Y HA 0.335 4.885 4.550 0.001 0.000 0.334 233 Y C -1.115 174.564 175.900 -0.367 0.000 0.969 233 Y CA -2.099 55.730 58.100 -0.452 0.000 1.241 233 Y CB -0.341 37.677 38.460 -0.736 0.000 1.105 233 Y HN 0.531 nan 8.280 nan 0.000 0.503 234 Y N 5.435 125.612 120.300 -0.205 0.000 2.316 234 Y HA 0.424 4.975 4.550 0.001 0.000 0.324 234 Y C -0.506 175.054 175.900 -0.567 0.000 1.267 234 Y CA 0.139 57.858 58.100 -0.636 0.000 1.311 234 Y CB 1.004 38.759 38.460 -1.175 0.000 1.267 234 Y HN 0.527 nan 8.280 nan 0.000 0.516 235 Y N -0.456 119.473 120.300 -0.618 0.000 2.624 235 Y HA 0.622 5.173 4.550 0.001 0.000 0.334 235 Y C -3.407 172.401 175.900 -0.154 0.000 1.155 235 Y CA -3.240 54.627 58.100 -0.387 0.000 1.046 235 Y CB 0.684 38.920 38.460 -0.373 0.000 1.316 235 Y HN 0.237 nan 8.280 nan 0.000 0.457 236 P HA 0.274 nan 4.420 nan 0.000 0.279 236 P C -0.008 177.231 177.300 -0.102 0.000 1.252 236 P CA -0.161 62.981 63.100 0.071 0.000 0.811 236 P CB 1.489 33.235 31.700 0.077 0.000 1.035 237 G N 2.700 111.197 108.800 -0.505 0.000 2.690 237 G HA2 0.022 3.983 3.960 0.001 0.000 0.294 237 G HA3 0.022 3.983 3.960 0.001 0.000 0.294 237 G C 1.141 175.177 174.900 -1.440 0.000 0.793 237 G CA -0.676 43.511 45.100 -1.521 0.000 1.818 237 G HN 0.668 nan 8.290 nan 0.000 0.515 238 W N 1.417 122.179 121.300 -0.897 0.000 2.468 238 W HA -0.057 4.604 4.660 0.001 0.000 0.262 238 W C 1.110 177.213 176.519 -0.694 0.000 1.241 238 W CA 0.218 57.139 57.345 -0.707 0.000 1.232 238 W CB -0.804 28.226 29.460 -0.717 0.000 1.124 238 W HN 0.761 nan 8.180 nan 0.000 0.597 239 W N 1.772 122.630 121.300 -0.736 0.000 2.678 239 W HA 0.238 4.899 4.660 0.001 0.000 0.256 239 W C 0.116 176.435 176.519 -0.333 0.000 1.280 239 W CA 0.681 57.700 57.345 -0.544 0.000 1.345 239 W CB -0.818 28.179 29.460 -0.770 0.000 1.118 239 W HN -0.138 nan 8.180 nan 0.000 0.629 240 E N 0.314 120.224 120.200 -0.483 0.000 3.117 240 E HA 0.194 4.545 4.350 0.001 0.000 0.262 240 E C 1.187 177.658 176.600 -0.215 0.000 1.202 240 E CA -0.166 56.091 56.400 -0.239 0.000 0.853 240 E CB 0.933 30.560 29.700 -0.121 0.000 1.426 240 E HN 0.207 nan 8.360 nan 0.000 0.387 241 G N 1.061 109.786 108.800 -0.125 0.000 2.422 241 G HA2 -0.026 3.935 3.960 0.001 0.000 0.218 241 G HA3 -0.026 3.935 3.960 0.001 0.000 0.218 241 G C 0.840 175.732 174.900 -0.013 0.000 1.140 241 G CA 0.655 45.724 45.100 -0.051 0.000 0.775 241 G HN 0.435 nan 8.290 nan 0.000 0.545 242 G N 0.225 109.022 108.800 -0.006 0.000 4.220 242 G HA2 0.500 4.461 3.960 0.001 0.000 0.256 242 G HA3 0.500 4.461 3.960 0.001 0.000 0.256 242 G C -3.232 171.681 174.900 0.023 0.000 1.520 242 G CA -0.644 44.464 45.100 0.013 0.000 0.608 242 G HN 0.059 nan 8.290 nan 0.000 0.415 243 P HA 0.255 nan 4.420 nan 0.000 0.276 243 P C 0.453 177.763 177.300 0.015 0.000 1.243 243 P CA 0.253 63.376 63.100 0.038 0.000 0.768 243 P CB 1.380 33.118 31.700 0.064 0.000 0.856 244 T N 1.339 115.915 114.554 0.036 0.000 2.882 244 T HA 0.363 4.714 4.350 0.001 0.000 0.287 244 T C -0.379 174.250 174.700 -0.118 0.000 0.992 244 T CA -0.559 61.520 62.100 -0.035 0.000 1.076 244 T CB 0.302 69.144 68.868 -0.043 0.000 0.961 244 T HN 0.052 nan 8.240 nan 0.000 0.490 245 V N 5.411 125.217 119.914 -0.180 0.000 2.311 245 V HA 0.316 4.436 4.120 0.001 0.000 0.275 245 V C -0.093 175.851 176.094 -0.250 0.000 1.022 245 V CA -0.824 61.340 62.300 -0.227 0.000 0.830 245 V CB -0.018 31.607 31.823 -0.330 0.000 1.012 245 V HN 0.961 nan 8.190 nan 0.000 0.452 246 H N 3.761 122.756 119.070 -0.125 0.000 2.562 246 H HA 0.487 5.043 4.556 0.001 0.000 0.352 246 H C -0.115 175.160 175.328 -0.089 0.000 1.125 246 H CA 0.186 56.211 56.048 -0.039 0.000 1.379 246 H CB 0.635 30.448 29.762 0.085 0.000 1.464 246 H HN 0.479 nan 8.280 nan 0.000 0.563 250 N N 3.113 121.854 118.700 0.068 0.000 2.411 250 N HA -0.030 4.710 4.740 0.001 0.000 0.261 250 N C 0.915 176.479 175.510 0.090 0.000 1.248 250 N CA 0.365 53.422 53.050 0.011 0.000 0.885 250 N CB 1.136 39.579 38.487 -0.073 0.000 1.062 250 N HN 0.914 nan 8.380 nan 0.000 0.471 251 K N 2.483 122.925 120.400 0.069 0.000 2.057 251 K HA -0.150 4.171 4.320 0.001 0.000 0.207 251 K C 1.863 178.557 176.600 0.156 0.000 1.049 251 K CA 1.318 57.676 56.287 0.119 0.000 0.931 251 K CB -0.192 32.335 32.500 0.044 0.000 0.714 251 K HN 0.532 nan 8.250 nan 0.000 0.440 252 S N -0.137 115.612 115.700 0.082 0.000 2.368 252 S HA -0.152 4.319 4.470 0.001 0.000 0.225 252 S C 1.941 176.599 174.600 0.098 0.000 1.030 252 S CA 1.301 59.544 58.200 0.072 0.000 0.999 252 S CB -0.374 62.844 63.200 0.030 0.000 0.844 252 S HN 0.489 nan 8.310 nan 0.000 0.459 253 A N 0.253 123.113 122.820 0.067 0.000 1.883 253 A HA -0.114 4.207 4.320 0.001 0.000 0.217 253 A C 2.043 179.819 177.584 0.320 0.000 1.186 253 A CA 1.903 53.979 52.037 0.065 0.000 0.624 253 A CB -1.324 17.475 19.000 -0.336 0.000 0.822 253 A HN 0.765 nan 8.150 nan 0.000 0.444 254 Y N 0.919 121.346 120.300 0.212 0.000 2.145 254 Y HA -0.195 4.356 4.550 0.001 0.000 0.286 254 Y C 2.199 178.223 175.900 0.208 0.000 1.145 254 Y CA 2.269 60.551 58.100 0.303 0.000 1.148 254 Y CB -0.336 38.273 38.460 0.248 0.000 0.981 254 Y HN 0.478 nan 8.280 nan 0.000 0.507 255 E N -0.763 119.528 120.200 0.151 0.000 2.268 255 E HA -0.116 4.234 4.350 0.001 0.000 0.195 255 E C 2.164 178.750 176.600 -0.022 0.000 0.995 255 E CA 0.695 57.102 56.400 0.011 0.000 0.836 255 E CB -0.337 29.422 29.700 0.098 0.000 0.763 255 E HN 0.645 nan 8.360 nan 0.000 0.491 256 G N 0.811 109.635 108.800 0.040 0.000 2.712 256 G HA2 0.002 3.963 3.960 0.001 0.000 0.212 256 G HA3 0.002 3.963 3.960 0.001 0.000 0.212 256 G C 0.708 175.600 174.900 -0.013 0.000 1.142 256 G CA -0.203 44.916 45.100 0.031 0.000 0.789 256 G HN 0.010 nan 8.290 nan 0.000 0.535 257 L N 1.977 123.176 121.223 -0.041 0.000 2.467 257 L HA 0.216 4.557 4.340 0.001 0.000 0.270 257 L C 1.391 178.140 176.870 -0.201 0.000 1.205 257 L CA -0.540 54.206 54.840 -0.158 0.000 0.828 257 L CB 0.514 42.453 42.059 -0.201 0.000 1.101 257 L HN 0.136 nan 8.230 nan 0.000 0.479 258 T N -0.779 113.618 114.554 -0.261 0.000 2.903 258 T HA 0.055 4.406 4.350 0.001 0.000 0.314 258 T C -1.817 172.776 174.700 -0.178 0.000 1.078 258 T CA -1.271 60.684 62.100 -0.241 0.000 1.114 258 T CB 0.589 69.246 68.868 -0.351 0.000 0.987 258 T HN 0.408 nan 8.240 nan 0.000 0.548 259 P HA -0.092 nan 4.420 nan 0.000 0.217 259 P C 1.654 178.923 177.300 -0.053 0.000 1.148 259 P CA 1.088 64.134 63.100 -0.091 0.000 0.828 259 P CB -0.218 31.443 31.700 -0.064 0.000 0.783 260 T N -1.589 112.929 114.554 -0.059 0.000 2.708 260 T HA -0.180 4.171 4.350 0.001 0.000 0.266 260 T C 1.470 176.267 174.700 0.161 0.000 1.037 260 T CA 1.343 63.454 62.100 0.018 0.000 1.146 260 T CB -0.890 67.963 68.868 -0.024 0.000 0.865 260 T HN 0.032 nan 8.240 nan 0.000 0.435 261 Y N 1.872 122.092 120.300 -0.133 0.000 2.373 261 Y HA 0.040 4.590 4.550 0.001 0.000 0.293 261 Y C 2.595 178.455 175.900 -0.065 0.000 1.129 261 Y CA -0.064 57.961 58.100 -0.125 0.000 1.226 261 Y CB -0.826 37.382 38.460 -0.421 0.000 1.000 261 Y HN 0.366 nan 8.280 nan 0.000 0.549 262 Q N -1.051 118.753 119.800 0.008 0.000 2.061 262 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 262 Q C 2.581 178.605 176.000 0.039 0.000 0.984 262 Q CA 2.004 57.770 55.803 -0.062 0.000 0.846 262 Q CB -0.373 28.218 28.738 -0.245 0.000 0.902 262 Q HN 0.301 nan 8.270 nan 0.000 0.421 263 S N 0.508 116.223 115.700 0.025 0.000 2.355 263 S HA -0.133 4.338 4.470 0.001 0.000 0.222 263 S C 1.883 176.479 174.600 -0.006 0.000 1.031 263 S CA 0.824 59.031 58.200 0.012 0.000 0.993 263 S CB -0.220 62.990 63.200 0.016 0.000 0.859 263 S HN 0.317 nan 8.310 nan 0.000 0.453 264 L N 1.531 122.767 121.223 0.021 0.000 2.042 264 L HA -0.005 4.336 4.340 0.001 0.000 0.210 264 L C 2.139 178.962 176.870 -0.078 0.000 1.076 264 L CA 1.776 56.604 54.840 -0.020 0.000 0.749 264 L CB -0.921 41.132 42.059 -0.010 0.000 0.893 264 L HN 0.453 nan 8.230 nan 0.000 0.432 265 L N -0.344 120.852 121.223 -0.045 0.000 2.017 265 L HA -0.179 4.162 4.340 0.001 0.000 0.208 265 L C 2.695 179.452 176.870 -0.189 0.000 1.073 265 L CA 1.701 56.462 54.840 -0.130 0.000 0.745 265 L CB -0.623 41.407 42.059 -0.048 0.000 0.894 265 L HN 0.256 nan 8.230 nan 0.000 0.432 266 R N -1.342 119.010 120.500 -0.247 0.000 2.081 266 R HA -0.139 4.202 4.340 0.001 0.000 0.235 266 R C 2.095 178.311 176.300 -0.141 0.000 1.131 266 R CA 1.873 57.725 56.100 -0.413 0.000 0.960 266 R CB -0.959 29.071 30.300 -0.451 0.000 0.856 266 R HN 0.403 nan 8.270 nan 0.000 0.436 267 T N 0.967 115.478 114.554 -0.072 0.000 2.708 267 T HA -0.145 4.206 4.350 0.001 0.000 0.266 267 T C 1.950 176.644 174.700 -0.012 0.000 1.037 267 T CA 1.549 63.641 62.100 -0.014 0.000 1.146 267 T CB -0.229 68.616 68.868 -0.038 0.000 0.865 267 T HN 0.403 nan 8.240 nan 0.000 0.435 268 A N 0.356 123.135 122.820 -0.067 0.000 1.930 268 A HA -0.092 4.228 4.320 0.001 0.000 0.217 268 A C 2.692 180.265 177.584 -0.018 0.000 1.175 268 A CA 1.354 53.340 52.037 -0.085 0.000 0.627 268 A CB -1.230 17.658 19.000 -0.185 0.000 0.815 268 A HN 0.631 nan 8.150 nan 0.000 0.443 269 C N -1.722 117.587 119.300 0.014 0.000 2.429 269 C HA -0.094 4.367 4.460 0.001 0.000 0.277 269 C C 2.550 177.714 174.990 0.290 0.000 1.262 269 C CA 1.175 60.308 59.018 0.191 0.000 1.733 269 C CB -1.636 26.288 27.740 0.305 0.000 2.010 269 C HN 0.796 nan 8.230 nan 0.000 0.483 270 H N 0.357 119.494 119.070 0.111 0.000 2.353 270 H HA -0.102 4.455 4.556 0.001 0.000 0.300 270 H C 2.286 177.631 175.328 0.029 0.000 1.090 270 H CA 1.288 57.390 56.048 0.089 0.000 1.327 270 H CB 0.049 29.788 29.762 -0.038 0.000 1.383 270 H HN 0.447 nan 8.280 nan 0.000 0.508 271 A N 0.835 123.723 122.820 0.113 0.000 1.873 271 A HA -0.105 4.216 4.320 0.001 0.000 0.215 271 A C 2.537 180.167 177.584 0.076 0.000 1.186 271 A CA 1.407 53.457 52.037 0.022 0.000 0.616 271 A CB -1.078 17.904 19.000 -0.030 0.000 0.823 271 A HN 0.575 nan 8.150 nan 0.000 0.442 272 A N -0.068 122.822 122.820 0.117 0.000 1.933 272 A HA -0.188 4.132 4.320 0.001 0.000 0.218 272 A C 1.809 179.512 177.584 0.198 0.000 1.175 272 A CA 2.184 54.312 52.037 0.153 0.000 0.628 272 A CB -0.698 18.431 19.000 0.216 0.000 0.814 272 A HN 0.575 nan 8.150 nan 0.000 0.444 273 D N -0.103 120.449 120.400 0.253 0.000 2.104 273 D HA -0.068 4.573 4.640 0.001 0.000 0.194 273 D C 2.028 178.447 176.300 0.198 0.000 0.994 273 D CA 1.824 55.972 54.000 0.246 0.000 0.830 273 D CB -0.231 40.765 40.800 0.326 0.000 0.959 273 D HN 0.327 nan 8.370 nan 0.000 0.452 274 A N 0.332 123.257 122.820 0.175 0.000 1.902 274 A HA -0.169 4.151 4.320 0.001 0.000 0.217 274 A C 1.569 179.211 177.584 0.095 0.000 1.181 274 A CA 0.873 52.984 52.037 0.122 0.000 0.623 274 A CB -0.841 18.196 19.000 0.062 0.000 0.818 274 A HN 0.433 nan 8.150 nan 0.000 0.443 278 Q N 0.230 120.107 119.800 0.129 0.000 2.167 278 Q HA -0.018 4.323 4.340 0.001 0.000 0.202 278 Q C 2.043 178.115 176.000 0.119 0.000 0.970 278 Q CA 2.118 57.988 55.803 0.111 0.000 0.855 278 Q CB 0.036 28.810 28.738 0.061 0.000 0.911 278 Q HN 0.545 nan 8.270 nan 0.000 0.438 279 L N -0.746 120.513 121.223 0.062 0.000 2.017 279 L HA -0.217 4.123 4.340 0.001 0.000 0.208 279 L C 2.002 178.852 176.870 -0.032 0.000 1.073 279 L CA 1.238 56.069 54.840 -0.014 0.000 0.745 279 L CB -0.230 41.738 42.059 -0.152 0.000 0.894 279 L HN 0.282 nan 8.230 nan 0.000 0.432 280 Y N 0.305 120.621 120.300 0.027 0.000 2.181 280 Y HA -0.293 4.257 4.550 0.001 0.000 0.288 280 Y C 2.459 178.391 175.900 0.053 0.000 1.146 280 Y CA 1.527 59.638 58.100 0.019 0.000 1.164 280 Y CB -0.402 38.080 38.460 0.037 0.000 0.982 280 Y HN 0.262 nan 8.280 nan 0.000 0.515 281 D N -1.277 119.268 120.400 0.242 0.000 2.218 281 D HA -0.229 4.412 4.640 0.001 0.000 0.204 281 D C 1.986 178.397 176.300 0.184 0.000 0.976 281 D CA 0.898 55.008 54.000 0.184 0.000 0.853 281 D CB -0.569 40.332 40.800 0.169 0.000 0.939 281 D HN 0.506 nan 8.370 nan 0.000 0.481 282 W N 1.570 122.880 121.300 0.017 0.000 2.441 282 W HA -0.074 4.587 4.660 0.001 0.000 0.302 282 W C 1.594 178.107 176.519 -0.010 0.000 1.191 282 W CA 0.742 58.083 57.345 -0.007 0.000 1.327 282 W CB 0.144 29.582 29.460 -0.036 0.000 1.128 282 W HN -0.078 nan 8.180 nan 0.000 0.522 283 K N 0.102 120.462 120.400 -0.066 0.000 2.116 283 K HA -0.103 4.217 4.320 0.001 0.000 0.203 283 K C 1.686 178.271 176.600 -0.026 0.000 1.052 283 K CA 1.042 57.233 56.287 -0.159 0.000 0.952 283 K CB -0.310 31.988 32.500 -0.337 0.000 0.729 283 K HN -0.042 nan 8.250 nan 0.000 0.446 284 N N 0.866 119.611 118.700 0.074 0.000 2.104 284 N HA -0.103 4.638 4.740 0.001 0.000 0.190 284 N C -1.228 174.305 175.510 0.039 0.000 1.024 284 N CA 1.355 54.490 53.050 0.142 0.000 0.853 284 N CB -1.305 37.286 38.487 0.173 0.000 1.008 284 N HN 0.055 nan 8.380 nan 0.000 0.424 285 P HA -0.056 nan 4.420 nan 0.000 0.215 285 P C 1.335 178.574 177.300 -0.101 0.000 1.153 285 P CA 1.525 64.568 63.100 -0.094 0.000 0.853 285 P CB -0.120 31.486 31.700 -0.157 0.000 0.788 286 T N -0.639 113.826 114.554 -0.148 0.000 2.708 286 T HA -0.143 4.208 4.350 0.001 0.000 0.266 286 T C 1.904 176.600 174.700 -0.008 0.000 1.037 286 T CA 1.704 63.740 62.100 -0.106 0.000 1.146 286 T CB -0.970 67.810 68.868 -0.147 0.000 0.865 286 T HN 0.055 nan 8.240 nan 0.000 0.435 287 A N 0.923 123.784 122.820 0.067 0.000 1.898 287 A HA 0.000 4.321 4.320 0.001 0.000 0.216 287 A C 2.249 179.899 177.584 0.110 0.000 1.181 287 A CA 1.092 53.207 52.037 0.130 0.000 0.620 287 A CB -0.705 18.447 19.000 0.253 0.000 0.819 287 A HN 0.413 nan 8.150 nan 0.000 0.442 288 I N -0.168 120.459 120.570 0.095 0.000 2.315 288 I HA -0.183 3.987 4.170 0.001 0.000 0.248 288 I C 2.173 178.305 176.117 0.025 0.000 1.117 288 I CA 1.570 62.921 61.300 0.084 0.000 1.404 288 I CB -0.234 37.785 38.000 0.031 0.000 1.071 288 I HN 0.240 nan 8.210 nan 0.000 0.419 289 K N -0.515 119.879 120.400 -0.010 0.000 2.026 289 K HA -0.172 4.149 4.320 0.001 0.000 0.208 289 K C 2.366 178.943 176.600 -0.039 0.000 1.048 289 K CA 1.643 57.910 56.287 -0.033 0.000 0.929 289 K CB -0.429 32.042 32.500 -0.048 0.000 0.713 289 K HN 0.328 nan 8.250 nan 0.000 0.439 290 S N 0.879 116.559 115.700 -0.034 0.000 2.356 290 S HA -0.127 4.344 4.470 0.001 0.000 0.223 290 S C 1.939 176.464 174.600 -0.125 0.000 1.032 290 S CA 0.852 59.014 58.200 -0.063 0.000 1.005 290 S CB -0.127 63.051 63.200 -0.038 0.000 0.867 290 S HN 0.093 nan 8.310 nan 0.000 0.449 291 L N 1.661 122.835 121.223 -0.083 0.000 2.012 291 L HA -0.020 4.321 4.340 0.001 0.000 0.210 291 L C 2.608 179.397 176.870 -0.136 0.000 1.073 291 L CA 1.466 56.225 54.840 -0.134 0.000 0.748 291 L CB -1.448 40.681 42.059 0.116 0.000 0.891 291 L HN 0.230 nan 8.230 nan 0.000 0.431 292 V N -0.286 119.599 119.914 -0.047 0.000 2.343 292 V HA -0.270 3.850 4.120 0.001 0.000 0.247 292 V C 2.741 178.791 176.094 -0.074 0.000 1.051 292 V CA 1.427 63.702 62.300 -0.042 0.000 1.036 292 V CB -1.146 30.662 31.823 -0.025 0.000 0.654 292 V HN 0.508 nan 8.190 nan 0.000 0.451 293 A N -0.751 122.016 122.820 -0.087 0.000 1.986 293 A HA -0.286 4.035 4.320 0.001 0.000 0.220 293 A C 2.038 179.554 177.584 -0.112 0.000 1.171 293 A CA 1.864 53.850 52.037 -0.085 0.000 0.640 293 A CB -0.414 18.539 19.000 -0.078 0.000 0.811 293 A HN 0.672 nan 8.150 nan 0.000 0.451 294 Q N -1.933 117.745 119.800 -0.204 0.000 2.246 294 Q HA 0.331 4.671 4.340 0.001 0.000 0.202 294 Q C 0.926 176.806 176.000 -0.200 0.000 0.883 294 Q CA 0.314 55.957 55.803 -0.267 0.000 0.952 294 Q CB 0.370 28.767 28.738 -0.568 0.000 1.078 294 Q HN 0.860 nan 8.270 nan 0.000 0.493 295 G N 0.488 109.219 108.800 -0.115 0.000 2.184 295 G HA2 -0.211 3.750 3.960 0.001 0.000 0.206 295 G HA3 -0.211 3.750 3.960 0.001 0.000 0.206 295 G C 0.312 175.213 174.900 0.002 0.000 0.995 295 G CA -0.136 44.947 45.100 -0.029 0.000 0.651 295 G HN 0.286 nan 8.290 nan 0.000 0.511 296 T N 2.374 116.929 114.554 0.001 0.000 2.934 296 T HA 0.375 4.725 4.350 0.001 0.000 0.306 296 T C 0.163 174.894 174.700 0.051 0.000 1.042 296 T CA 0.576 62.742 62.100 0.110 0.000 1.145 296 T CB 0.967 69.950 68.868 0.191 0.000 0.982 296 T HN 0.227 nan 8.240 nan 0.000 0.544 297 Q N 3.365 123.179 119.800 0.024 0.000 2.506 297 Q HA 0.334 4.674 4.340 0.001 0.000 0.242 297 Q C -0.333 175.690 176.000 0.039 0.000 1.060 297 Q CA -0.255 55.560 55.803 0.020 0.000 0.826 297 Q CB 0.991 29.710 28.738 -0.032 0.000 1.169 297 Q HN 0.611 nan 8.270 nan 0.000 0.521 298 L N 3.261 124.498 121.223 0.024 0.000 2.455 298 L HA 0.221 4.562 4.340 0.001 0.000 0.272 298 L C 0.423 177.254 176.870 -0.066 0.000 1.174 298 L CA 0.326 55.172 54.840 0.009 0.000 0.869 298 L CB 0.294 42.361 42.059 0.012 0.000 1.130 298 L HN 0.166 nan 8.230 nan 0.000 0.474 299 R N 4.168 124.459 120.500 -0.349 0.000 2.538 299 R HA 0.419 4.759 4.340 0.001 0.000 0.292 299 R C -2.692 172.905 176.300 -1.172 0.000 1.008 299 R CA -2.009 53.650 56.100 -0.735 0.000 0.896 299 R CB 1.989 31.558 30.300 -1.218 0.000 1.187 299 R HN 0.256 nan 8.270 nan 0.000 0.440 300 P HA 0.176 nan 4.420 nan 0.000 0.275 300 P C -0.388 176.666 177.300 -0.410 0.000 1.227 300 P CA -0.400 62.037 63.100 -1.106 0.000 0.781 300 P CB 0.414 31.765 31.700 -0.583 0.000 0.906 301 F N 1.056 120.919 119.950 -0.145 0.000 2.572 301 F HA 0.028 4.556 4.527 0.001 0.000 0.370 301 F C 1.817 177.596 175.800 -0.035 0.000 1.103 301 F CA 0.425 58.437 58.000 0.021 0.000 1.286 301 F CB -0.244 38.805 39.000 0.081 0.000 1.105 301 F HN 0.274 nan 8.300 nan 0.000 0.583 302 S N 3.865 119.678 115.700 0.190 0.000 2.584 302 S HA 0.168 4.639 4.470 0.001 0.000 0.270 302 S C -1.824 172.805 174.600 0.049 0.000 1.346 302 S CA -1.038 57.206 58.200 0.074 0.000 1.018 302 S CB 0.929 64.157 63.200 0.046 0.000 0.899 302 S HN 0.394 nan 8.310 nan 0.000 0.542 303 P HA -0.183 nan 4.420 nan 0.000 0.216 303 P C 1.504 178.783 177.300 -0.035 0.000 1.154 303 P CA 1.589 64.678 63.100 -0.018 0.000 0.865 303 P CB 0.018 31.702 31.700 -0.027 0.000 0.789 304 E N -0.424 119.760 120.200 -0.027 0.000 2.058 304 E HA -0.188 4.163 4.350 0.001 0.000 0.194 304 E C 1.962 178.528 176.600 -0.057 0.000 0.997 304 E CA 1.147 57.523 56.400 -0.040 0.000 0.801 304 E CB -0.519 29.165 29.700 -0.027 0.000 0.746 304 E HN 0.145 nan 8.360 nan 0.000 0.450 305 I N 0.839 121.383 120.570 -0.044 0.000 2.179 305 I HA -0.304 3.866 4.170 0.001 0.000 0.242 305 I C 2.504 178.524 176.117 -0.161 0.000 1.088 305 I CA 0.925 62.172 61.300 -0.087 0.000 1.357 305 I CB -0.200 37.768 38.000 -0.053 0.000 1.051 305 I HN 0.213 nan 8.210 nan 0.000 0.409 306 L N -0.115 121.042 121.223 -0.110 0.000 2.046 306 L HA -0.243 4.097 4.340 0.001 0.000 0.208 306 L C 2.766 179.531 176.870 -0.175 0.000 1.077 306 L CA 1.227 55.986 54.840 -0.135 0.000 0.747 306 L CB -0.682 41.379 42.059 0.004 0.000 0.896 306 L HN 0.326 nan 8.230 nan 0.000 0.432 307 Q N -0.216 119.497 119.800 -0.146 0.000 2.084 307 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 307 Q C 2.441 178.369 176.000 -0.119 0.000 0.978 307 Q CA 1.734 57.451 55.803 -0.143 0.000 0.844 307 Q CB -0.415 28.256 28.738 -0.111 0.000 0.898 307 Q HN 0.545 nan 8.270 nan 0.000 0.426 308 A N 0.388 123.129 122.820 -0.132 0.000 1.902 308 A HA -0.183 4.137 4.320 0.001 0.000 0.217 308 A C 2.556 180.027 177.584 -0.189 0.000 1.181 308 A CA 1.504 53.463 52.037 -0.130 0.000 0.623 308 A CB -0.950 17.985 19.000 -0.109 0.000 0.818 308 A HN 0.464 nan 8.150 nan 0.000 0.443 309 C N -2.063 117.062 119.300 -0.291 0.000 2.425 309 C HA -0.058 4.403 4.460 0.001 0.000 0.277 309 C C 2.406 177.188 174.990 -0.347 0.000 1.280 309 C CA 0.904 59.654 59.018 -0.447 0.000 1.744 309 C CB -1.650 25.448 27.740 -1.070 0.000 1.989 309 C HN 0.687 nan 8.230 nan 0.000 0.491 310 F N 2.294 121.826 119.950 -0.697 0.000 2.102 310 F HA -0.128 4.400 4.527 0.001 0.000 0.298 310 F C 2.429 177.947 175.800 -0.470 0.000 1.105 310 F CA 1.835 59.204 58.000 -1.053 0.000 1.239 310 F CB -0.394 37.923 39.000 -1.138 0.000 0.991 310 F HN 0.183 nan 8.300 nan 0.000 0.474 311 E N 0.745 120.780 120.200 -0.276 0.000 2.077 311 E HA -0.208 4.143 4.350 0.001 0.000 0.193 311 E C 2.445 178.898 176.600 -0.245 0.000 0.989 311 E CA 1.238 57.489 56.400 -0.248 0.000 0.800 311 E CB -1.043 28.596 29.700 -0.102 0.000 0.746 311 E HN 0.504 nan 8.360 nan 0.000 0.452 312 A N 1.693 124.389 122.820 -0.205 0.000 1.902 312 A HA -0.092 4.229 4.320 0.001 0.000 0.217 312 A C 2.455 179.918 177.584 -0.203 0.000 1.181 312 A CA 2.129 54.068 52.037 -0.164 0.000 0.623 312 A CB -0.594 18.334 19.000 -0.121 0.000 0.818 312 A HN 0.275 nan 8.150 nan 0.000 0.443 313 A N 0.230 122.904 122.820 -0.245 0.000 1.902 313 A HA -0.197 4.124 4.320 0.001 0.000 0.217 313 A C 1.912 179.179 177.584 -0.528 0.000 1.181 313 A CA 1.818 53.645 52.037 -0.351 0.000 0.623 313 A CB -0.633 18.303 19.000 -0.105 0.000 0.818 313 A HN 0.530 nan 8.150 nan 0.000 0.443 314 N N -0.210 118.270 118.700 -0.367 0.000 2.166 314 N HA -0.165 4.576 4.740 0.001 0.000 0.186 314 N C 1.700 177.168 175.510 -0.069 0.000 1.019 314 N CA 1.467 54.431 53.050 -0.143 0.000 0.856 314 N CB -0.381 37.951 38.487 -0.259 0.000 0.993 314 N HN 0.796 nan 8.380 nan 0.000 0.426 315 E N 0.691 120.812 120.200 -0.132 0.000 2.051 315 E HA -0.114 4.236 4.350 0.001 0.000 0.192 315 E C 1.684 178.237 176.600 -0.078 0.000 0.991 315 E CA 0.945 57.297 56.400 -0.080 0.000 0.799 315 E CB 0.120 29.767 29.700 -0.089 0.000 0.748 315 E HN 0.007 nan 8.360 nan 0.000 0.449 316 V N 0.699 120.518 119.914 -0.158 0.000 2.295 316 V HA -0.268 3.853 4.120 0.001 0.000 0.246 316 V C 2.164 178.214 176.094 -0.073 0.000 1.049 316 V CA 1.921 64.125 62.300 -0.161 0.000 1.024 316 V CB -0.823 30.865 31.823 -0.226 0.000 0.648 316 V HN 0.351 nan 8.190 nan 0.000 0.447 317 Y N 0.839 121.166 120.300 0.045 0.000 2.165 317 Y HA -0.191 4.360 4.550 0.001 0.000 0.286 317 Y C 2.585 178.552 175.900 0.112 0.000 1.155 317 Y CA 0.909 59.066 58.100 0.095 0.000 1.164 317 Y CB -1.505 37.074 38.460 0.199 0.000 0.978 317 Y HN 0.201 nan 8.280 nan 0.000 0.513 318 A N 0.137 123.104 122.820 0.245 0.000 1.908 318 A HA -0.178 4.143 4.320 0.001 0.000 0.218 318 A C 1.351 178.990 177.584 0.092 0.000 1.181 318 A CA 1.013 53.148 52.037 0.164 0.000 0.627 318 A CB -0.801 18.260 19.000 0.101 0.000 0.818 318 A HN 0.490 nan 8.150 nan 0.000 0.445 322 A N 1.357 124.238 122.820 0.101 0.000 2.015 322 A HA -0.086 4.234 4.320 0.001 0.000 0.219 322 A C 2.083 179.702 177.584 0.058 0.000 1.163 322 A CA 1.998 54.079 52.037 0.074 0.000 0.646 322 A CB -0.255 18.777 19.000 0.052 0.000 0.806 322 A HN 0.252 nan 8.150 nan 0.000 0.448 323 S N -1.900 113.826 115.700 0.043 0.000 2.512 323 S HA 0.162 4.633 4.470 0.001 0.000 0.216 323 S C 0.309 174.942 174.600 0.056 0.000 1.006 323 S CA -0.009 58.211 58.200 0.033 0.000 0.915 323 S CB 0.032 63.231 63.200 -0.001 0.000 0.824 323 S HN 0.368 nan 8.310 nan 0.000 0.497 324 N N 1.629 120.382 118.700 0.088 0.000 2.648 324 N HA 0.407 5.148 4.740 0.001 0.000 0.261 324 N C -2.764 172.866 175.510 0.201 0.000 1.138 324 N CA -1.832 51.300 53.050 0.137 0.000 0.804 324 N CB 1.797 40.356 38.487 0.121 0.000 1.237 324 N HN -0.120 nan 8.380 nan 0.000 0.532 325 P HA -0.076 nan 4.420 nan 0.000 0.216 325 P C 1.031 178.438 177.300 0.178 0.000 1.150 325 P CA 1.182 64.378 63.100 0.160 0.000 0.837 325 P CB 0.403 32.177 31.700 0.123 0.000 0.786 326 A N -1.246 121.689 122.820 0.193 0.000 1.902 326 A HA -0.197 4.124 4.320 0.001 0.000 0.217 326 A C 2.120 179.779 177.584 0.126 0.000 1.181 326 A CA 1.345 53.487 52.037 0.174 0.000 0.623 326 A CB -1.769 17.372 19.000 0.235 0.000 0.818 326 A HN 0.153 nan 8.150 nan 0.000 0.443 327 F N 0.624 120.595 119.950 0.034 0.000 2.102 327 F HA -0.128 4.399 4.527 0.001 0.000 0.298 327 F C 2.236 178.112 175.800 0.128 0.000 1.105 327 F CA 2.234 60.262 58.000 0.047 0.000 1.239 327 F CB -0.153 38.895 39.000 0.081 0.000 0.991 327 F HN 0.186 nan 8.300 nan 0.000 0.474 328 K N 0.606 121.245 120.400 0.398 0.000 2.063 328 K HA -0.276 4.044 4.320 0.001 0.000 0.208 328 K C 2.349 179.046 176.600 0.161 0.000 1.048 328 K CA 1.815 58.287 56.287 0.309 0.000 0.928 328 K CB -0.289 32.366 32.500 0.258 0.000 0.713 328 K HN 0.271 nan 8.250 nan 0.000 0.442 329 K N 0.637 121.114 120.400 0.128 0.000 2.026 329 K HA -0.125 4.196 4.320 0.001 0.000 0.208 329 K C 2.081 178.733 176.600 0.087 0.000 1.048 329 K CA 1.590 57.937 56.287 0.101 0.000 0.929 329 K CB -0.065 32.499 32.500 0.107 0.000 0.713 329 K HN 0.165 nan 8.250 nan 0.000 0.439 330 I N -0.316 120.288 120.570 0.057 0.000 2.286 330 I HA -0.243 3.928 4.170 0.001 0.000 0.245 330 I C 2.345 178.463 176.117 0.001 0.000 1.104 330 I CA 0.885 62.231 61.300 0.077 0.000 1.397 330 I CB -0.387 37.637 38.000 0.040 0.000 1.072 330 I HN 0.473 nan 8.210 nan 0.000 0.417 331 W N 2.616 123.694 121.300 -0.371 0.000 2.358 331 W HA -0.244 4.417 4.660 0.001 0.000 0.303 331 W C 1.927 178.305 176.519 -0.236 0.000 1.208 331 W CA 1.291 58.373 57.345 -0.438 0.000 1.274 331 W CB -0.046 29.051 29.460 -0.604 0.000 1.138 331 W HN 0.181 nan 8.180 nan 0.000 0.515 332 D N -0.208 120.100 120.400 -0.152 0.000 2.149 332 D HA -0.203 4.438 4.640 0.001 0.000 0.198 332 D C 2.275 178.475 176.300 -0.167 0.000 0.990 332 D CA 1.827 55.707 54.000 -0.199 0.000 0.839 332 D CB -0.715 40.059 40.800 -0.043 0.000 0.948 332 D HN 0.074 nan 8.370 nan 0.000 0.460 333 S N -0.339 115.333 115.700 -0.048 0.000 2.355 333 S HA -0.083 4.388 4.470 0.001 0.000 0.222 333 S C 2.124 176.701 174.600 -0.039 0.000 1.031 333 S CA 0.562 58.818 58.200 0.093 0.000 0.993 333 S CB -0.243 63.157 63.200 0.332 0.000 0.859 333 S HN 0.175 nan 8.310 nan 0.000 0.453 334 I N 1.267 121.609 120.570 -0.380 0.000 2.163 334 I HA -0.212 3.958 4.170 0.001 0.000 0.243 334 I C 2.608 178.406 176.117 -0.531 0.000 1.085 334 I CA 1.428 62.284 61.300 -0.740 0.000 1.347 334 I CB -0.315 37.204 38.000 -0.803 0.000 1.044 334 I HN 0.278 nan 8.210 nan 0.000 0.408 335 K N 0.759 120.735 120.400 -0.706 0.000 2.147 335 K HA -0.127 4.194 4.320 0.001 0.000 0.205 335 K C 2.273 178.712 176.600 -0.268 0.000 1.049 335 K CA 1.328 57.245 56.287 -0.616 0.000 0.936 335 K CB -0.236 31.773 32.500 -0.818 0.000 0.722 335 K HN 0.327 nan 8.250 nan 0.000 0.446 336 A N 1.035 123.758 122.820 -0.161 0.000 1.908 336 A HA -0.199 4.122 4.320 0.001 0.000 0.218 336 A C 1.957 179.590 177.584 0.082 0.000 1.181 336 A CA 1.368 53.395 52.037 -0.017 0.000 0.627 336 A CB -0.588 18.435 19.000 0.039 0.000 0.818 336 A HN 0.354 nan 8.150 nan 0.000 0.445 337 F N 0.178 120.094 119.950 -0.057 0.000 2.293 337 F HA 0.052 4.580 4.527 0.001 0.000 0.297 337 F C 2.223 178.019 175.800 -0.005 0.000 1.089 337 F CA 1.137 59.140 58.000 0.004 0.000 1.377 337 F CB -0.346 38.695 39.000 0.068 0.000 1.051 337 F HN 0.208 nan 8.300 nan 0.000 0.511 338 R N 0.333 120.736 120.500 -0.161 0.000 2.096 338 R HA -0.207 4.134 4.340 0.001 0.000 0.240 338 R C 2.446 178.714 176.300 -0.054 0.000 1.139 338 R CA 2.260 58.269 56.100 -0.151 0.000 0.952 338 R CB -0.563 29.691 30.300 -0.078 0.000 0.854 338 R HN 0.456 nan 8.270 nan 0.000 0.436 339 S N -0.072 115.601 115.700 -0.045 0.000 2.383 339 S HA -0.123 4.348 4.470 0.001 0.000 0.227 339 S C 1.728 176.308 174.600 -0.034 0.000 1.026 339 S CA 1.141 59.342 58.200 0.002 0.000 0.981 339 S CB -0.221 62.976 63.200 -0.005 0.000 0.818 339 S HN 0.465 nan 8.310 nan 0.000 0.472 340 E N 0.653 120.797 120.200 -0.094 0.000 2.051 340 E HA -0.212 4.139 4.350 0.001 0.000 0.192 340 E C 2.070 178.564 176.600 -0.178 0.000 0.991 340 E CA 1.458 57.806 56.400 -0.087 0.000 0.799 340 E CB -0.333 29.358 29.700 -0.015 0.000 0.748 340 E HN 0.790 nan 8.360 nan 0.000 0.449 341 H N -0.201 118.493 119.070 -0.627 0.000 2.290 341 H HA -0.185 4.372 4.556 0.001 0.000 0.298 341 H C 1.550 176.644 175.328 -0.390 0.000 1.087 341 H CA 1.839 57.484 56.048 -0.672 0.000 1.291 341 H CB -0.231 28.833 29.762 -1.164 0.000 1.369 341 H HN 0.151 nan 8.280 nan 0.000 0.492 342 Y N -0.006 120.166 120.300 -0.214 0.000 2.509 342 Y HA -0.077 4.474 4.550 0.001 0.000 0.293 342 Y C 2.644 178.431 175.900 -0.189 0.000 1.133 342 Y CA 1.288 59.258 58.100 -0.216 0.000 1.283 342 Y CB -0.377 38.022 38.460 -0.103 0.000 1.001 342 Y HN 0.294 nan 8.280 nan 0.000 0.555 343 T N -0.580 113.970 114.554 -0.006 0.000 2.732 343 T HA -0.211 4.139 4.350 0.001 0.000 0.261 343 T C 1.767 176.491 174.700 0.041 0.000 1.040 343 T CA 1.454 63.563 62.100 0.014 0.000 1.145 343 T CB -0.514 68.378 68.868 0.040 0.000 0.866 343 T HN 0.670 nan 8.240 nan 0.000 0.427 344 W N 1.938 123.141 121.300 -0.162 0.000 2.409 344 W HA 0.020 4.681 4.660 0.001 0.000 0.299 344 W C 2.376 178.802 176.519 -0.155 0.000 1.203 344 W CA 0.756 58.021 57.345 -0.134 0.000 1.298 344 W CB -0.300 29.093 29.460 -0.112 0.000 1.127 344 W HN 0.268 nan 8.180 nan 0.000 0.528 345 A N 1.456 123.931 122.820 -0.575 0.000 2.076 345 A HA -0.321 4.000 4.320 0.001 0.000 0.220 345 A C 1.968 179.309 177.584 -0.405 0.000 1.160 345 A CA 1.991 53.635 52.037 -0.655 0.000 0.653 345 A CB -1.096 17.505 19.000 -0.664 0.000 0.801 345 A HN 0.712 nan 8.150 nan 0.000 0.455 346 Q N -0.683 118.932 119.800 -0.308 0.000 2.482 346 Q HA 0.108 4.448 4.340 0.001 0.000 0.209 346 Q C 1.263 177.192 176.000 -0.119 0.000 0.961 346 Q CA 0.607 56.267 55.803 -0.238 0.000 0.945 346 Q CB -0.277 28.283 28.738 -0.296 0.000 1.012 346 Q HN 0.670 nan 8.270 nan 0.000 0.515 347 I N 0.665 121.086 120.570 -0.248 0.000 4.785 347 I HA 0.059 4.230 4.170 0.001 0.000 0.227 347 I C 2.250 178.236 176.117 -0.217 0.000 0.968 347 I CA 0.517 61.704 61.300 -0.188 0.000 1.561 347 I CB -0.519 37.404 38.000 -0.128 0.000 1.418 347 I HN 0.221 nan 8.210 nan 0.000 0.449 348 A N 0.389 122.949 122.820 -0.433 0.000 1.855 348 A HA -0.145 4.176 4.320 0.001 0.000 0.215 348 A C 2.182 179.667 177.584 -0.165 0.000 1.191 348 A CA 1.401 53.290 52.037 -0.247 0.000 0.613 348 A CB -0.618 18.241 19.000 -0.234 0.000 0.829 348 A HN 0.488 nan 8.150 nan 0.000 0.442 349 E N -1.112 118.909 120.200 -0.297 0.000 2.031 349 E HA -0.209 4.142 4.350 0.001 0.000 0.193 349 E C 1.914 178.546 176.600 0.052 0.000 0.994 349 E CA 1.592 57.924 56.400 -0.112 0.000 0.800 349 E CB -0.575 29.022 29.700 -0.172 0.000 0.752 349 E HN 0.753 nan 8.360 nan 0.000 0.447 350 Y N 2.304 122.536 120.300 -0.113 0.000 2.200 350 Y HA -0.106 4.445 4.550 0.001 0.000 0.290 350 Y C 2.007 177.908 175.900 0.002 0.000 1.137 350 Y CA 1.322 59.397 58.100 -0.042 0.000 1.163 350 Y CB -0.193 38.227 38.460 -0.066 0.000 0.988 350 Y HN 0.031 nan 8.280 nan 0.000 0.518 351 N N -1.012 117.743 118.700 0.091 0.000 2.120 351 N HA -0.253 4.488 4.740 0.001 0.000 0.188 351 N C 1.764 177.298 175.510 0.040 0.000 1.024 351 N CA 1.635 54.703 53.050 0.030 0.000 0.852 351 N CB -0.693 37.824 38.487 0.050 0.000 1.003 351 N HN 0.427 nan 8.380 nan 0.000 0.424 352 Y N 2.365 122.645 120.300 -0.033 0.000 2.114 352 Y HA -0.211 4.339 4.550 0.001 0.000 0.284 352 Y C 2.012 177.931 175.900 0.032 0.000 1.143 352 Y CA 1.706 59.807 58.100 0.001 0.000 1.135 352 Y CB -0.326 38.126 38.460 -0.013 0.000 0.980 352 Y HN -0.023 nan 8.280 nan 0.000 0.499 353 D N -0.823 119.654 120.400 0.128 0.000 2.117 353 D HA -0.169 4.472 4.640 0.001 0.000 0.197 353 D C 2.325 178.545 176.300 -0.132 0.000 0.987 353 D CA 2.167 56.177 54.000 0.016 0.000 0.829 353 D CB -0.640 40.192 40.800 0.054 0.000 0.961 353 D HN 0.581 nan 8.370 nan 0.000 0.460 354 T N -1.395 113.026 114.554 -0.222 0.000 2.821 354 T HA -0.147 4.203 4.350 0.001 0.000 0.267 354 T C 1.276 175.876 174.700 -0.167 0.000 1.046 354 T CA 0.122 62.054 62.100 -0.279 0.000 1.139 354 T CB -0.683 67.893 68.868 -0.487 0.000 0.871 354 T HN 0.073 nan 8.240 nan 0.000 0.454 359 Q N 0.727 120.260 119.800 -0.444 0.000 2.096 359 Q HA -0.262 4.079 4.340 0.001 0.000 0.204 359 Q C 1.978 177.846 176.000 -0.220 0.000 0.982 359 Q CA 2.464 58.046 55.803 -0.368 0.000 0.850 359 Q CB -0.368 28.103 28.738 -0.446 0.000 0.901 359 Q HN 0.733 nan 8.270 nan 0.000 0.422 360 Q N 1.291 120.974 119.800 -0.195 0.000 2.061 360 Q HA -0.137 4.203 4.340 0.001 0.000 0.204 360 Q C 1.501 177.430 176.000 -0.118 0.000 0.984 360 Q CA 1.726 57.449 55.803 -0.133 0.000 0.846 360 Q CB -0.296 28.372 28.738 -0.118 0.000 0.902 360 Q HN 0.307 nan 8.270 nan 0.000 0.421 361 N N -0.146 118.477 118.700 -0.128 0.000 2.289 361 N HA -0.069 4.672 4.740 0.001 0.000 0.184 361 N C 0.956 176.409 175.510 -0.095 0.000 1.016 361 N CA 1.261 54.248 53.050 -0.104 0.000 0.872 361 N CB -0.380 38.044 38.487 -0.104 0.000 0.973 361 N HN 0.417 nan 8.380 nan 0.000 0.433 362 A N -0.165 122.587 122.820 -0.114 0.000 2.251 362 A HA 0.405 4.725 4.320 0.001 0.000 0.209 362 A C 1.480 179.016 177.584 -0.081 0.000 1.187 362 A CA 0.626 52.604 52.037 -0.098 0.000 0.823 362 A CB -0.476 18.453 19.000 -0.118 0.000 0.846 362 A HN 0.274 nan 8.150 nan 0.000 0.486 363 G N -0.142 108.610 108.800 -0.080 0.000 2.179 363 G HA2 -0.305 3.656 3.960 0.001 0.000 0.257 363 G HA3 -0.305 3.656 3.960 0.001 0.000 0.257 363 G C 0.734 175.596 174.900 -0.063 0.000 1.010 363 G CA 0.836 45.897 45.100 -0.064 0.000 0.736 363 G HN 0.568 nan 8.290 nan 0.000 0.513 364 K N -0.830 119.521 120.400 -0.082 0.000 2.404 364 K HA 0.357 4.678 4.320 0.001 0.000 0.194 364 K C 1.342 177.903 176.600 -0.065 0.000 1.023 364 K CA -0.027 56.215 56.287 -0.075 0.000 1.094 364 K CB 0.314 32.756 32.500 -0.098 0.000 0.841 364 K HN 0.427 nan 8.250 nan 0.000 0.523 365 L N 0.000 121.183 121.223 -0.067 0.000 2.949 365 L HA 0.000 4.341 4.340 0.001 0.000 0.249 365 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 365 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 365 L HN 0.000 nan 8.230 nan 0.000 0.502