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 1ptg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSVNELENW SKWMQPIPDS IPLARISIPG THDSGTFKLQ NPIKQVWGMT DATA SEQUENCE QEYDFRYQMD HGARIFDIRG RLTDDNTIVL HHGPLYLYVT LHEFINEAKQ DATA SEQUENCE FLKDNPSETI IMSLKKEYED MKGAEDSFSS TFEKKYFVDP IFLKTEGNIK DATA SEQUENCE LGDARGKIVL LKRYSGSNEP GGYNNFYWPD NETFTTTVNQ NANVTVQDKY DATA SEQUENCE KVSYDEKVKS IKDTMDETMN NSEDLNHLYI NFTSLSSGGT AWNSPYYYAS DATA SEQUENCE YINPEIANYI KQKNPARVGW VIQDYINEKW SPLLYQEVIR ANKSLI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.608 177.584 0.041 0.000 1.274 1 A CA 0.000 52.060 52.037 0.038 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 S N -1.148 114.573 115.700 0.036 0.000 2.628 2 S HA 0.398 4.868 4.470 -0.000 0.000 0.246 2 S C 0.696 175.317 174.600 0.034 0.000 1.062 2 S CA 0.891 59.111 58.200 0.034 0.000 1.028 2 S CB -0.022 63.193 63.200 0.026 0.000 0.985 2 S HN 1.659 nan 8.310 nan 0.000 0.551 3 S N 0.708 116.429 115.700 0.035 0.000 2.585 3 S HA 0.526 4.996 4.470 -0.000 0.000 0.277 3 S C 0.960 175.586 174.600 0.044 0.000 1.241 3 S CA -0.564 57.655 58.200 0.032 0.000 1.041 3 S CB 1.352 64.567 63.200 0.025 0.000 0.987 3 S HN 0.154 nan 8.310 nan 0.000 0.512 4 V N 4.743 124.680 119.914 0.039 0.000 2.951 4 V HA -0.072 4.048 4.120 -0.000 0.000 0.255 4 V C 2.202 178.323 176.094 0.045 0.000 1.088 4 V CA 1.722 64.050 62.300 0.046 0.000 1.109 4 V CB -1.188 30.656 31.823 0.034 0.000 0.724 4 V HN 0.989 nan 8.190 nan 0.000 0.471 5 N N 0.945 119.663 118.700 0.030 0.000 2.430 5 N HA -0.251 4.489 4.740 -0.000 0.000 0.186 5 N C 1.439 176.969 175.510 0.033 0.000 1.032 5 N CA 1.653 54.715 53.050 0.019 0.000 0.893 5 N CB -0.280 38.210 38.487 0.005 0.000 0.957 5 N HN 0.498 nan 8.380 nan 0.000 0.442 6 E N -0.167 120.068 120.200 0.058 0.000 2.268 6 E HA 0.017 4.367 4.350 -0.000 0.000 0.195 6 E C 1.470 178.159 176.600 0.149 0.000 0.995 6 E CA 0.688 57.141 56.400 0.087 0.000 0.836 6 E CB -0.059 29.695 29.700 0.091 0.000 0.763 6 E HN 0.489 nan 8.360 nan 0.000 0.491 7 L N 0.767 122.082 121.223 0.154 0.000 2.478 7 L HA -0.039 4.301 4.340 -0.000 0.000 0.223 7 L C 1.456 178.434 176.870 0.180 0.000 1.140 7 L CA 0.437 55.405 54.840 0.214 0.000 0.842 7 L CB -0.025 42.123 42.059 0.147 0.000 0.953 7 L HN 0.018 nan 8.230 nan 0.000 0.452 8 E N -0.315 119.934 120.200 0.082 0.000 2.481 8 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 8 E C 0.333 176.838 176.600 -0.159 0.000 1.047 8 E CA 0.162 56.545 56.400 -0.029 0.000 0.867 8 E CB -0.258 29.393 29.700 -0.082 0.000 0.858 8 E HN 0.218 nan 8.360 nan 0.000 0.513 9 N N 0.888 119.600 118.700 0.019 0.000 2.469 9 N HA -0.024 4.716 4.740 -0.000 0.000 0.239 9 N C 0.365 176.048 175.510 0.290 0.000 1.053 9 N CA -0.255 52.812 53.050 0.028 0.000 0.937 9 N CB 0.171 38.698 38.487 0.067 0.000 1.163 9 N HN -0.062 nan 8.380 nan 0.000 0.509 10 W N 2.015 123.412 121.300 0.162 0.000 2.363 10 W HA -0.040 4.620 4.660 -0.000 0.000 0.296 10 W C 1.811 178.531 176.519 0.336 0.000 1.212 10 W CA 0.390 57.891 57.345 0.259 0.000 1.260 10 W CB -1.307 28.214 29.460 0.101 0.000 1.131 10 W HN 0.489 nan 8.180 nan 0.000 0.530 11 S N -0.056 115.905 115.700 0.436 0.000 2.447 11 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 11 S C 1.157 175.919 174.600 0.270 0.000 1.006 11 S CA 1.182 59.605 58.200 0.373 0.000 0.957 11 S CB -0.223 63.098 63.200 0.203 0.000 0.773 11 S HN 0.335 nan 8.310 nan 0.000 0.507 12 K N 0.460 120.994 120.400 0.223 0.000 2.644 12 K HA 0.117 4.436 4.320 -0.000 0.000 0.198 12 K C 0.990 177.669 176.600 0.132 0.000 1.113 12 K CA -0.246 56.102 56.287 0.102 0.000 1.073 12 K CB 0.122 32.645 32.500 0.038 0.000 0.811 12 K HN 0.484 nan 8.250 nan 0.000 0.508 13 W N 0.910 122.313 121.300 0.171 0.000 2.336 13 W HA -0.171 4.489 4.660 -0.000 0.000 0.277 13 W C 0.768 177.360 176.519 0.122 0.000 1.211 13 W CA 0.622 58.059 57.345 0.154 0.000 1.187 13 W CB -0.705 28.878 29.460 0.205 0.000 1.132 13 W HN 0.037 nan 8.180 nan 0.000 0.562 14 M N 0.971 120.376 119.600 -0.325 0.000 2.618 14 M HA -0.062 4.418 4.480 -0.000 0.000 0.240 14 M C 2.364 178.615 176.300 -0.082 0.000 1.123 14 M CA 0.904 55.997 55.300 -0.345 0.000 1.060 14 M CB -0.269 31.953 32.600 -0.630 0.000 1.535 14 M HN 0.117 nan 8.290 nan 0.000 0.507 15 Q N 1.813 121.606 119.800 -0.012 0.000 2.046 15 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 15 Q C -0.779 175.248 176.000 0.044 0.000 0.975 15 Q CA 1.348 57.157 55.803 0.011 0.000 0.836 15 Q CB -0.489 28.259 28.738 0.017 0.000 0.896 15 Q HN 0.281 nan 8.270 nan 0.000 0.428 16 P HA -0.051 nan 4.420 nan 0.000 0.230 16 P C -0.070 177.285 177.300 0.091 0.000 1.158 16 P CA 0.726 63.878 63.100 0.087 0.000 0.769 16 P CB -0.016 31.749 31.700 0.108 0.000 0.807 17 I N 1.611 122.244 120.570 0.105 0.000 2.529 17 I HA 0.156 4.326 4.170 -0.000 0.000 0.284 17 I C -2.036 174.126 176.117 0.075 0.000 1.082 17 I CA -2.509 58.855 61.300 0.108 0.000 1.406 17 I CB 0.028 38.114 38.000 0.142 0.000 1.405 17 I HN -0.249 nan 8.210 nan 0.000 0.548 18 P HA 0.007 nan 4.420 nan 0.000 0.265 18 P C -0.200 177.135 177.300 0.059 0.000 1.193 18 P CA 0.062 63.198 63.100 0.061 0.000 0.765 18 P CB 0.504 32.242 31.700 0.064 0.000 0.823 19 D N 0.455 120.883 120.400 0.047 0.000 2.265 19 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 19 D C 1.461 177.793 176.300 0.054 0.000 0.977 19 D CA 1.513 55.539 54.000 0.044 0.000 0.871 19 D CB -0.255 40.565 40.800 0.033 0.000 0.925 19 D HN 0.339 nan 8.370 nan 0.000 0.485 20 S N -0.465 115.270 115.700 0.058 0.000 2.558 20 S HA 0.061 4.531 4.470 -0.000 0.000 0.217 20 S C 0.790 175.438 174.600 0.081 0.000 0.975 20 S CA -0.354 57.884 58.200 0.064 0.000 0.912 20 S CB 0.245 63.478 63.200 0.055 0.000 0.776 20 S HN -0.008 nan 8.310 nan 0.000 0.526 21 I N 3.844 124.469 120.570 0.092 0.000 2.533 21 I HA 0.337 4.506 4.170 -0.000 0.000 0.284 21 I C -2.527 173.673 176.117 0.139 0.000 1.109 21 I CA -2.999 58.370 61.300 0.115 0.000 1.412 21 I CB -0.255 37.820 38.000 0.126 0.000 1.396 21 I HN -0.022 nan 8.210 nan 0.000 0.543 22 P HA 0.150 nan 4.420 nan 0.000 0.271 22 P C 1.114 178.568 177.300 0.257 0.000 1.218 22 P CA -0.265 62.949 63.100 0.189 0.000 0.780 22 P CB 0.751 32.554 31.700 0.173 0.000 0.901 23 L N 1.770 123.190 121.223 0.329 0.000 2.261 23 L HA -0.243 4.097 4.340 -0.000 0.000 0.216 23 L C 2.240 179.505 176.870 0.657 0.000 1.114 23 L CA 1.569 56.678 54.840 0.449 0.000 0.777 23 L CB -0.798 41.560 42.059 0.499 0.000 0.910 23 L HN 0.461 nan 8.230 nan 0.000 0.440 24 A N -0.140 122.963 122.820 0.473 0.000 1.877 24 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 24 A C 2.443 180.175 177.584 0.246 0.000 1.186 24 A CA 1.353 53.531 52.037 0.235 0.000 0.620 24 A CB -0.457 18.576 19.000 0.054 0.000 0.822 24 A HN 0.238 nan 8.150 nan 0.000 0.443 25 R N -0.328 120.321 120.500 0.249 0.000 2.148 25 R HA 0.037 4.376 4.340 -0.000 0.000 0.227 25 R C 0.316 176.781 176.300 0.274 0.000 1.103 25 R CA 0.350 56.581 56.100 0.218 0.000 0.983 25 R CB -0.498 29.906 30.300 0.172 0.000 0.874 25 R HN 0.568 nan 8.270 nan 0.000 0.451 26 I N 1.153 121.946 120.570 0.371 0.000 2.696 26 I HA -0.053 4.117 4.170 -0.000 0.000 0.284 26 I C 0.299 176.686 176.117 0.449 0.000 1.129 26 I CA 0.354 61.886 61.300 0.387 0.000 1.410 26 I CB 0.943 39.178 38.000 0.391 0.000 1.399 26 I HN -0.133 nan 8.210 nan 0.000 0.579 27 S N 6.596 122.495 115.700 0.332 0.000 2.404 27 S HA 0.500 4.970 4.470 -0.000 0.000 0.309 27 S C -0.209 174.529 174.600 0.229 0.000 1.076 27 S CA -0.426 57.933 58.200 0.264 0.000 1.095 27 S CB 0.002 63.266 63.200 0.107 0.000 0.972 27 S HN 0.290 nan 8.310 nan 0.000 0.484 28 I N 6.247 126.971 120.570 0.257 0.000 2.406 28 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 28 I C -2.191 173.962 176.117 0.061 0.000 0.999 28 I CA -2.557 58.840 61.300 0.162 0.000 1.124 28 I CB 2.210 40.125 38.000 -0.142 0.000 1.289 28 I HN 0.318 nan 8.210 nan 0.000 0.441 29 P HA 0.363 nan 4.420 nan 0.000 0.276 29 P C -0.421 176.848 177.300 -0.051 0.000 1.244 29 P CA -0.123 62.980 63.100 0.005 0.000 0.801 29 P CB 1.740 33.441 31.700 0.001 0.000 1.006 30 G N -0.158 108.583 108.800 -0.098 0.000 2.727 30 G HA2 0.684 4.644 3.960 -0.000 0.000 0.289 30 G HA3 0.684 4.644 3.960 -0.000 0.000 0.289 30 G C -1.411 173.370 174.900 -0.198 0.000 1.418 30 G CA -0.646 44.327 45.100 -0.210 0.000 0.818 30 G HN 0.629 nan 8.290 nan 0.000 0.486 31 T N -2.467 111.928 114.554 -0.266 0.000 2.861 31 T HA 0.532 4.882 4.350 -0.000 0.000 0.287 31 T C -0.635 174.084 174.700 0.032 0.000 1.003 31 T CA -0.703 61.326 62.100 -0.117 0.000 0.977 31 T CB 1.678 70.435 68.868 -0.184 0.000 0.996 31 T HN 0.733 nan 8.240 nan 0.000 0.448 32 H N 2.370 121.480 119.070 0.067 0.000 2.646 32 H HA 0.175 4.731 4.556 -0.000 0.000 0.325 32 H C -0.502 174.898 175.328 0.121 0.000 1.075 32 H CA 0.360 56.514 56.048 0.178 0.000 1.421 32 H CB 0.408 30.330 29.762 0.266 0.000 1.461 32 H HN 0.830 nan 8.280 nan 0.000 0.525 33 D N 3.589 123.713 120.400 -0.459 0.000 2.740 33 D HA -0.172 4.468 4.640 -0.000 0.000 0.231 33 D C 1.117 177.384 176.300 -0.054 0.000 1.194 33 D CA 1.193 55.009 54.000 -0.307 0.000 0.673 33 D CB -1.020 39.544 40.800 -0.395 0.000 0.995 33 D HN 0.574 nan 8.370 nan 0.000 0.411 34 S N -0.531 115.211 115.700 0.070 0.000 2.392 34 S HA -0.165 4.305 4.470 -0.000 0.000 0.232 34 S C 1.996 176.755 174.600 0.264 0.000 1.041 34 S CA 1.198 59.539 58.200 0.236 0.000 1.026 34 S CB 0.054 63.579 63.200 0.542 0.000 0.845 34 S HN 0.638 nan 8.310 nan 0.000 0.465 35 G N 1.348 110.305 108.800 0.261 0.000 3.327 35 G HA2 0.179 4.138 3.960 -0.000 0.000 0.240 35 G HA3 0.179 4.138 3.960 -0.000 0.000 0.240 35 G C 0.878 175.620 174.900 -0.263 0.000 1.222 35 G CA 0.487 45.656 45.100 0.115 0.000 0.871 35 G HN 0.591 nan 8.290 nan 0.000 0.525 36 T N -1.650 112.814 114.554 -0.150 0.000 3.144 36 T HA 0.069 4.419 4.350 -0.000 0.000 0.249 36 T C 1.781 176.314 174.700 -0.278 0.000 1.089 36 T CA -0.162 61.812 62.100 -0.210 0.000 0.989 36 T CB -0.561 68.265 68.868 -0.071 0.000 0.992 36 T HN 0.342 nan 8.240 nan 0.000 0.540 37 F N 1.412 121.231 119.950 -0.218 0.000 2.546 37 F HA 0.363 4.889 4.527 -0.000 0.000 0.298 37 F C 1.654 177.340 175.800 -0.189 0.000 1.120 37 F CA -0.059 57.796 58.000 -0.242 0.000 1.456 37 F CB -0.547 38.277 39.000 -0.293 0.000 1.088 37 F HN 0.074 nan 8.300 nan 0.000 0.572 38 K N 0.862 120.910 120.400 -0.587 0.000 2.374 38 K HA 0.264 4.584 4.320 -0.000 0.000 0.196 38 K C 0.194 176.634 176.600 -0.267 0.000 1.023 38 K CA -0.107 55.970 56.287 -0.350 0.000 1.103 38 K CB 0.158 32.417 32.500 -0.402 0.000 0.848 38 K HN 0.302 nan 8.250 nan 0.000 0.528 39 L N 2.941 124.014 121.223 -0.249 0.000 2.515 39 L HA 0.006 4.345 4.340 -0.000 0.000 0.281 39 L C 1.000 177.774 176.870 -0.160 0.000 1.131 39 L CA 0.171 54.893 54.840 -0.198 0.000 0.905 39 L CB 0.220 42.181 42.059 -0.164 0.000 1.246 39 L HN 0.239 nan 8.230 nan 0.000 0.463 40 Q N 0.503 120.206 119.800 -0.162 0.000 2.159 40 Q HA 0.179 4.519 4.340 -0.000 0.000 0.217 40 Q C -0.583 175.350 176.000 -0.113 0.000 0.818 40 Q CA -0.413 55.313 55.803 -0.129 0.000 1.008 40 Q CB 0.301 28.967 28.738 -0.120 0.000 1.148 40 Q HN 0.480 nan 8.270 nan 0.000 0.491 41 N N 2.245 120.877 118.700 -0.113 0.000 2.500 41 N HA 0.214 4.954 4.740 -0.000 0.000 0.236 41 N C -2.304 173.169 175.510 -0.062 0.000 1.022 41 N CA -1.844 51.154 53.050 -0.087 0.000 0.935 41 N CB 1.305 39.737 38.487 -0.092 0.000 1.147 41 N HN -0.073 nan 8.380 nan 0.000 0.512 42 P HA -0.332 nan 4.420 nan 0.000 0.227 42 P C 0.989 178.283 177.300 -0.010 0.000 1.106 42 P CA 1.534 64.606 63.100 -0.047 0.000 0.998 42 P CB 0.205 31.879 31.700 -0.043 0.000 0.769 43 I N -1.955 118.628 120.570 0.021 0.000 2.493 43 I HA -0.209 3.961 4.170 -0.000 0.000 0.254 43 I C 2.167 178.380 176.117 0.160 0.000 1.160 43 I CA 1.397 62.759 61.300 0.104 0.000 1.445 43 I CB -0.445 37.602 38.000 0.078 0.000 1.086 43 I HN 0.015 nan 8.210 nan 0.000 0.433 44 K N 0.536 120.965 120.400 0.047 0.000 2.103 44 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 44 K C 2.148 178.768 176.600 0.033 0.000 1.052 44 K CA 1.072 57.369 56.287 0.017 0.000 0.945 44 K CB -0.058 32.412 32.500 -0.050 0.000 0.722 44 K HN 0.352 nan 8.250 nan 0.000 0.443 45 Q N 0.404 120.205 119.800 0.001 0.000 2.002 45 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 45 Q C 2.108 178.108 176.000 -0.001 0.000 0.988 45 Q CA 1.989 57.778 55.803 -0.024 0.000 0.843 45 Q CB -0.437 28.263 28.738 -0.063 0.000 0.908 45 Q HN 0.306 nan 8.270 nan 0.000 0.420 46 V N -3.031 116.869 119.914 -0.024 0.000 3.284 46 V HA -0.164 3.956 4.120 -0.000 0.000 0.273 46 V C 0.887 176.825 176.094 -0.260 0.000 1.178 46 V CA 1.356 63.566 62.300 -0.149 0.000 1.177 46 V CB -0.918 30.761 31.823 -0.241 0.000 0.793 46 V HN 0.351 nan 8.190 nan 0.000 0.536 47 W N 0.435 121.701 121.300 -0.057 0.000 3.517 47 W HA 0.532 5.192 4.660 -0.000 0.000 0.234 47 W C 2.510 178.926 176.519 -0.171 0.000 0.972 47 W CA 0.572 57.878 57.345 -0.066 0.000 2.002 47 W CB -0.497 28.913 29.460 -0.084 0.000 1.018 47 W HN 0.092 nan 8.180 nan 0.000 0.712 48 G N 0.281 109.034 108.800 -0.080 0.000 2.408 48 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.213 48 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.213 48 G C 0.786 175.546 174.900 -0.234 0.000 1.177 48 G CA -0.118 44.645 45.100 -0.562 0.000 0.802 48 G HN -0.118 nan 8.290 nan 0.000 0.533 49 M N 2.731 122.278 119.600 -0.089 0.000 2.409 49 M HA 0.023 4.503 4.480 -0.000 0.000 0.376 49 M C 1.203 177.509 176.300 0.010 0.000 1.631 49 M CA 0.866 56.143 55.300 -0.037 0.000 0.987 49 M CB 0.582 33.178 32.600 -0.006 0.000 2.090 49 M HN 0.295 nan 8.290 nan 0.000 0.474 50 T N 0.691 115.163 114.554 -0.138 0.000 3.058 50 T HA 0.318 4.668 4.350 -0.000 0.000 0.278 50 T C 0.066 174.372 174.700 -0.656 0.000 0.974 50 T CA -0.392 61.554 62.100 -0.255 0.000 0.893 50 T CB 0.618 69.548 68.868 0.103 0.000 1.138 50 T HN 0.612 nan 8.240 nan 0.000 0.529 51 Q N 0.928 120.363 119.800 -0.608 0.000 2.435 51 Q HA 0.342 4.682 4.340 -0.000 0.000 0.282 51 Q C -0.310 175.466 176.000 -0.372 0.000 1.020 51 Q CA -0.392 55.128 55.803 -0.473 0.000 0.820 51 Q CB 2.334 30.973 28.738 -0.165 0.000 1.436 51 Q HN 0.625 nan 8.270 nan 0.000 0.395 52 E N -0.617 119.340 120.200 -0.405 0.000 2.572 52 E HA 0.179 4.529 4.350 -0.000 0.000 0.220 52 E C -0.549 175.636 176.600 -0.693 0.000 0.945 52 E CA 0.147 56.250 56.400 -0.496 0.000 1.070 52 E CB 0.658 30.006 29.700 -0.587 0.000 1.090 52 E HN 0.366 nan 8.360 nan 0.000 0.506 53 Y N 2.047 122.112 120.300 -0.392 0.000 2.633 53 Y HA 0.280 4.830 4.550 -0.000 0.000 0.339 53 Y C 0.084 175.534 175.900 -0.750 0.000 1.045 53 Y CA -1.885 55.851 58.100 -0.606 0.000 1.098 53 Y CB 0.916 38.628 38.460 -1.247 0.000 1.296 53 Y HN -0.025 nan 8.280 nan 0.000 0.494 54 D N -0.801 119.209 120.400 -0.650 0.000 2.398 54 D HA 0.048 4.688 4.640 -0.000 0.000 0.247 54 D C 0.599 176.496 176.300 -0.671 0.000 1.227 54 D CA -0.212 53.020 54.000 -1.280 0.000 0.980 54 D CB 0.334 40.676 40.800 -0.764 0.000 1.106 54 D HN 0.322 nan 8.370 nan 0.000 0.493 55 F N -1.114 118.596 119.950 -0.400 0.000 2.154 55 F HA -0.095 4.432 4.527 -0.000 0.000 0.301 55 F C 2.525 178.326 175.800 0.002 0.000 1.087 55 F CA 1.249 59.238 58.000 -0.019 0.000 1.274 55 F CB -0.623 38.383 39.000 0.009 0.000 1.009 55 F HN 0.271 nan 8.300 nan 0.000 0.485 56 R N -0.531 120.057 120.500 0.146 0.000 2.090 56 R HA -0.160 4.180 4.340 -0.000 0.000 0.228 56 R C 2.127 178.514 176.300 0.145 0.000 1.110 56 R CA 1.220 57.400 56.100 0.133 0.000 0.973 56 R CB -1.288 29.091 30.300 0.132 0.000 0.869 56 R HN 0.355 nan 8.270 nan 0.000 0.440 57 Y N 1.219 121.491 120.300 -0.047 0.000 2.114 57 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 57 Y C 1.976 177.793 175.900 -0.137 0.000 1.143 57 Y CA 2.280 60.303 58.100 -0.129 0.000 1.135 57 Y CB -0.333 37.959 38.460 -0.279 0.000 0.980 57 Y HN 0.190 nan 8.280 nan 0.000 0.499 58 Q N -0.409 119.518 119.800 0.212 0.000 2.096 58 Q HA -0.290 4.050 4.340 -0.000 0.000 0.208 58 Q C 2.316 178.392 176.000 0.127 0.000 0.993 58 Q CA 2.469 58.361 55.803 0.149 0.000 0.862 58 Q CB -0.329 28.563 28.738 0.257 0.000 0.915 58 Q HN 0.572 nan 8.270 nan 0.000 0.416 59 M N 0.204 119.894 119.600 0.150 0.000 2.156 59 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 59 M C 1.053 177.378 176.300 0.040 0.000 1.067 59 M CA 0.998 56.249 55.300 -0.081 0.000 1.131 59 M CB 0.118 32.327 32.600 -0.651 0.000 1.368 59 M HN 0.000 nan 8.290 nan 0.000 0.416 60 D N -0.782 119.732 120.400 0.191 0.000 2.371 60 D HA -0.075 4.565 4.640 -0.000 0.000 0.234 60 D C 0.531 177.013 176.300 0.304 0.000 1.049 60 D CA 0.983 55.175 54.000 0.321 0.000 0.907 60 D CB -0.097 40.859 40.800 0.259 0.000 0.891 60 D HN 0.407 nan 8.370 nan 0.000 0.531 61 H N -1.503 117.520 119.070 -0.078 0.000 2.581 61 H HA 0.330 4.886 4.556 -0.000 0.000 0.275 61 H C 1.521 176.600 175.328 -0.415 0.000 1.126 61 H CA 0.315 56.126 56.048 -0.395 0.000 1.097 61 H CB 0.865 30.183 29.762 -0.741 0.000 1.626 61 H HN 0.104 nan 8.280 nan 0.000 0.565 62 G N 0.148 109.012 108.800 0.106 0.000 2.217 62 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 62 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 62 G C 0.701 175.801 174.900 0.333 0.000 0.990 62 G CA 0.019 45.315 45.100 0.326 0.000 0.627 62 G HN 0.671 nan 8.290 nan 0.000 0.522 63 A N 0.387 123.252 122.820 0.075 0.000 2.522 63 A HA 0.601 4.921 4.320 -0.000 0.000 0.256 63 A C 1.269 178.898 177.584 0.076 0.000 1.086 63 A CA 0.643 52.659 52.037 -0.035 0.000 0.763 63 A CB 0.152 19.007 19.000 -0.242 0.000 1.024 63 A HN 0.327 nan 8.150 nan 0.000 0.502 64 R N 1.822 122.368 120.500 0.077 0.000 2.565 64 R HA 0.354 4.694 4.340 -0.000 0.000 0.347 64 R C -0.737 175.630 176.300 0.111 0.000 1.010 64 R CA 0.307 56.495 56.100 0.146 0.000 1.126 64 R CB 0.040 30.395 30.300 0.091 0.000 1.331 64 R HN 0.732 nan 8.270 nan 0.000 0.552 65 I N 0.764 121.293 120.570 -0.069 0.000 2.534 65 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 65 I C -1.175 174.805 176.117 -0.228 0.000 1.077 65 I CA -0.814 60.464 61.300 -0.038 0.000 1.051 65 I CB 1.943 39.854 38.000 -0.148 0.000 1.234 65 I HN -0.251 nan 8.210 nan 0.000 0.425 66 F N 2.972 122.948 119.950 0.043 0.000 2.507 66 F HA 0.289 4.816 4.527 -0.000 0.000 0.325 66 F C 0.176 175.949 175.800 -0.045 0.000 1.116 66 F CA -0.955 57.048 58.000 0.005 0.000 0.930 66 F CB 1.518 40.482 39.000 -0.060 0.000 1.146 66 F HN 0.366 nan 8.300 nan 0.000 0.447 67 D N 3.656 124.106 120.400 0.084 0.000 2.422 67 D HA 0.286 4.926 4.640 -0.000 0.000 0.227 67 D C -0.799 175.492 176.300 -0.015 0.000 1.190 67 D CA -0.026 54.008 54.000 0.057 0.000 0.905 67 D CB 0.205 41.063 40.800 0.097 0.000 1.034 67 D HN 0.144 nan 8.370 nan 0.000 0.507 68 I N 4.705 125.224 120.570 -0.085 0.000 2.312 68 I HA 0.300 4.469 4.170 -0.000 0.000 0.290 68 I C 0.043 176.088 176.117 -0.120 0.000 1.008 68 I CA -0.726 60.487 61.300 -0.145 0.000 1.226 68 I CB 0.736 38.552 38.000 -0.308 0.000 1.371 68 I HN 0.247 nan 8.210 nan 0.000 0.468 69 R N 4.961 125.405 120.500 -0.094 0.000 2.295 69 R HA 0.687 5.027 4.340 -0.000 0.000 0.324 69 R C 0.205 176.491 176.300 -0.023 0.000 0.968 69 R CA -0.503 55.536 56.100 -0.100 0.000 0.837 69 R CB 1.797 32.015 30.300 -0.137 0.000 1.133 69 R HN 0.766 nan 8.270 nan 0.000 0.450 70 G N 1.050 109.851 108.800 0.003 0.000 2.932 70 G HA2 0.720 4.680 3.960 -0.000 0.000 0.283 70 G HA3 0.720 4.680 3.960 -0.000 0.000 0.283 70 G C -1.013 173.956 174.900 0.115 0.000 1.336 70 G CA -0.514 44.647 45.100 0.102 0.000 1.056 70 G HN 0.356 nan 8.290 nan 0.000 0.522 71 R N -0.328 120.266 120.500 0.156 0.000 2.579 71 R HA 0.246 4.586 4.340 -0.000 0.000 0.260 71 R C -1.636 174.715 176.300 0.085 0.000 1.103 71 R CA -0.694 55.446 56.100 0.068 0.000 0.942 71 R CB 1.652 31.813 30.300 -0.232 0.000 1.251 71 R HN 0.477 nan 8.270 nan 0.000 0.450 72 L N 3.665 124.947 121.223 0.098 0.000 2.380 72 L HA 0.326 4.666 4.340 -0.000 0.000 0.273 72 L C 0.473 177.340 176.870 -0.006 0.000 1.138 72 L CA 0.240 55.103 54.840 0.038 0.000 0.832 72 L CB 1.460 43.545 42.059 0.043 0.000 1.124 72 L HN 0.879 nan 8.230 nan 0.000 0.454 73 T N -1.659 112.894 114.554 -0.001 0.000 2.905 73 T HA 0.263 4.613 4.350 -0.000 0.000 0.283 73 T C 0.581 175.268 174.700 -0.020 0.000 1.031 73 T CA -0.846 61.242 62.100 -0.020 0.000 1.002 73 T CB 1.352 70.210 68.868 -0.017 0.000 1.200 73 T HN 0.439 nan 8.240 nan 0.000 0.560 74 D N 0.656 121.039 120.400 -0.029 0.000 2.117 74 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 74 D C 1.278 177.569 176.300 -0.015 0.000 0.987 74 D CA 1.192 55.176 54.000 -0.025 0.000 0.829 74 D CB -0.254 40.528 40.800 -0.030 0.000 0.961 74 D HN 0.599 nan 8.370 nan 0.000 0.460 75 D N 0.874 121.269 120.400 -0.009 0.000 2.358 75 D HA -0.069 4.571 4.640 -0.000 0.000 0.241 75 D C 0.182 176.491 176.300 0.015 0.000 1.094 75 D CA 0.156 54.158 54.000 0.004 0.000 0.907 75 D CB -0.273 40.533 40.800 0.011 0.000 0.893 75 D HN 0.213 nan 8.370 nan 0.000 0.528 76 N N 0.838 119.544 118.700 0.010 0.000 2.725 76 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 76 N C -0.096 175.442 175.510 0.046 0.000 1.103 76 N CA 1.179 54.237 53.050 0.014 0.000 0.707 76 N CB -1.408 37.079 38.487 -0.000 0.000 1.043 76 N HN 0.401 nan 8.380 nan 0.000 0.553 77 T N -2.080 112.518 114.554 0.073 0.000 2.949 77 T HA 0.797 5.147 4.350 -0.000 0.000 0.287 77 T C 0.449 175.216 174.700 0.112 0.000 1.034 77 T CA -0.770 61.418 62.100 0.147 0.000 1.018 77 T CB 2.333 71.304 68.868 0.172 0.000 1.135 77 T HN 0.122 nan 8.240 nan 0.000 0.532 78 I N 1.678 122.319 120.570 0.118 0.000 2.378 78 I HA 0.547 4.716 4.170 -0.000 0.000 0.291 78 I C -0.108 176.035 176.117 0.044 0.000 0.992 78 I CA -1.124 60.170 61.300 -0.009 0.000 1.154 78 I CB 1.848 39.699 38.000 -0.248 0.000 1.315 78 I HN 0.674 nan 8.210 nan 0.000 0.448 79 V N 4.461 124.446 119.914 0.118 0.000 3.158 79 V HA 0.606 4.726 4.120 -0.000 0.000 0.315 79 V C -0.451 175.771 176.094 0.213 0.000 1.148 79 V CA -1.063 61.362 62.300 0.209 0.000 1.042 79 V CB 1.983 34.030 31.823 0.373 0.000 1.101 79 V HN 0.464 nan 8.190 nan 0.000 0.448 80 L N 1.422 122.761 121.223 0.194 0.000 2.312 80 L HA 0.641 4.981 4.340 -0.000 0.000 0.281 80 L C -0.606 176.379 176.870 0.192 0.000 1.070 80 L CA -0.202 54.723 54.840 0.142 0.000 0.805 80 L CB 0.844 42.953 42.059 0.083 0.000 1.174 80 L HN 0.763 nan 8.230 nan 0.000 0.434 81 H N -0.265 118.818 119.070 0.021 0.000 2.851 81 H HA 0.329 4.885 4.556 -0.000 0.000 0.372 81 H C -1.202 174.105 175.328 -0.035 0.000 1.158 81 H CA -0.604 55.459 56.048 0.025 0.000 1.159 81 H CB 1.881 31.674 29.762 0.052 0.000 1.757 81 H HN 0.533 nan 8.280 nan 0.000 0.546 82 H N 2.612 121.642 119.070 -0.066 0.000 2.539 82 H HA 0.425 4.980 4.556 -0.000 0.000 0.247 82 H C 0.916 176.188 175.328 -0.094 0.000 1.363 82 H CA 0.627 56.631 56.048 -0.073 0.000 1.371 82 H CB -0.453 29.258 29.762 -0.085 0.000 1.438 82 H HN 0.979 nan 8.280 nan 0.000 0.523 83 G N 4.332 113.057 108.800 -0.124 0.000 2.559 83 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.282 83 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.282 83 G C -1.471 173.184 174.900 -0.409 0.000 1.177 83 G CA 0.066 45.052 45.100 -0.190 0.000 0.960 83 G HN 0.578 nan 8.290 nan 0.000 0.540 84 P HA 0.264 nan 4.420 nan 0.000 0.259 84 P C 0.855 178.069 177.300 -0.143 0.000 1.233 84 P CA 0.600 63.290 63.100 -0.682 0.000 0.827 84 P CB -0.023 31.392 31.700 -0.476 0.000 1.154 85 L N -1.747 119.383 121.223 -0.155 0.000 2.292 85 L HA 0.537 4.877 4.340 -0.000 0.000 0.284 85 L C -0.059 176.528 176.870 -0.471 0.000 1.065 85 L CA -1.381 53.351 54.840 -0.181 0.000 0.806 85 L CB 0.170 42.175 42.059 -0.090 0.000 1.175 85 L HN -0.253 nan 8.230 nan 0.000 0.431 86 Y N 4.637 124.599 120.300 -0.563 0.000 2.480 86 Y HA 0.473 5.023 4.550 -0.000 0.000 0.341 86 Y C -0.453 175.333 175.900 -0.189 0.000 1.031 86 Y CA -0.553 57.190 58.100 -0.595 0.000 1.295 86 Y CB 0.487 38.739 38.460 -0.347 0.000 1.162 86 Y HN 0.601 nan 8.280 nan 0.000 0.523 87 L N 6.958 127.873 121.223 -0.513 0.000 2.371 87 L HA 0.102 4.442 4.340 -0.000 0.000 0.272 87 L C -0.439 175.959 176.870 -0.786 0.000 1.124 87 L CA -0.754 53.853 54.840 -0.388 0.000 0.816 87 L CB 0.368 42.264 42.059 -0.272 0.000 1.129 87 L HN 0.576 nan 8.230 nan 0.000 0.448 88 Y N 2.760 122.619 120.300 -0.736 0.000 2.889 88 Y HA 0.303 4.853 4.550 -0.000 0.000 0.367 88 Y C -0.009 175.677 175.900 -0.356 0.000 1.197 88 Y CA -0.265 57.440 58.100 -0.657 0.000 1.993 88 Y CB -0.405 37.889 38.460 -0.277 0.000 2.112 88 Y HN 0.161 nan 8.280 nan 0.000 0.413 89 V N -0.206 119.551 119.914 -0.263 0.000 3.120 89 V HA 0.580 4.700 4.120 -0.000 0.000 0.303 89 V C -0.143 176.001 176.094 0.084 0.000 1.238 89 V CA -1.058 61.245 62.300 0.006 0.000 1.008 89 V CB 2.572 34.420 31.823 0.040 0.000 1.064 89 V HN 0.384 nan 8.190 nan 0.000 0.434 90 T N -0.228 114.439 114.554 0.188 0.000 2.926 90 T HA 0.594 4.944 4.350 -0.000 0.000 0.289 90 T C 0.833 175.637 174.700 0.174 0.000 1.054 90 T CA -0.619 61.599 62.100 0.196 0.000 1.015 90 T CB 1.704 70.713 68.868 0.234 0.000 1.167 90 T HN 0.434 nan 8.240 nan 0.000 0.526 91 L N -0.053 121.224 121.223 0.090 0.000 2.017 91 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 91 L C 2.648 179.595 176.870 0.127 0.000 1.073 91 L CA 1.805 56.650 54.840 0.009 0.000 0.745 91 L CB -0.662 41.212 42.059 -0.308 0.000 0.894 91 L HN 0.873 nan 8.230 nan 0.000 0.432 92 H N -0.773 118.468 119.070 0.285 0.000 2.353 92 H HA -0.283 4.273 4.556 -0.000 0.000 0.298 92 H C 2.200 177.623 175.328 0.158 0.000 1.103 92 H CA 1.926 58.139 56.048 0.275 0.000 1.293 92 H CB 0.132 30.040 29.762 0.243 0.000 1.372 92 H HN 0.377 nan 8.280 nan 0.000 0.501 93 E N -0.035 120.333 120.200 0.280 0.000 2.118 93 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 93 E C 1.772 178.421 176.600 0.081 0.000 0.992 93 E CA 1.141 57.667 56.400 0.209 0.000 0.804 93 E CB -0.108 29.758 29.700 0.275 0.000 0.741 93 E HN 0.430 nan 8.360 nan 0.000 0.458 94 F N 1.102 120.965 119.950 -0.144 0.000 2.074 94 F HA -0.075 4.452 4.527 -0.000 0.000 0.293 94 F C 1.921 177.552 175.800 -0.282 0.000 1.116 94 F CA 1.453 59.153 58.000 -0.501 0.000 1.212 94 F CB -0.379 38.280 39.000 -0.567 0.000 0.998 94 F HN -0.034 nan 8.300 nan 0.000 0.471 95 I N 0.906 121.336 120.570 -0.234 0.000 2.399 95 I HA -0.359 3.811 4.170 -0.000 0.000 0.254 95 I C 1.807 177.775 176.117 -0.248 0.000 1.146 95 I CA 1.183 62.337 61.300 -0.243 0.000 1.412 95 I CB -0.704 37.386 38.000 0.151 0.000 1.076 95 I HN 0.288 nan 8.210 nan 0.000 0.432 96 N N 0.412 119.027 118.700 -0.143 0.000 2.207 96 N HA -0.103 4.637 4.740 -0.000 0.000 0.182 96 N C 1.772 177.193 175.510 -0.148 0.000 1.020 96 N CA 0.897 53.892 53.050 -0.093 0.000 0.858 96 N CB -0.150 38.336 38.487 -0.001 0.000 0.991 96 N HN 0.343 nan 8.380 nan 0.000 0.427 97 E N 1.387 121.461 120.200 -0.211 0.000 2.077 97 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 97 E C 1.847 178.301 176.600 -0.243 0.000 0.989 97 E CA 0.737 57.034 56.400 -0.171 0.000 0.800 97 E CB -0.236 29.381 29.700 -0.138 0.000 0.746 97 E HN 0.296 nan 8.360 nan 0.000 0.452 98 A N 1.462 123.962 122.820 -0.534 0.000 1.972 98 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 98 A C 2.067 179.538 177.584 -0.187 0.000 1.169 98 A CA 1.492 53.242 52.037 -0.479 0.000 0.635 98 A CB -0.255 18.238 19.000 -0.845 0.000 0.810 98 A HN 0.104 nan 8.150 nan 0.000 0.446 99 K N -0.915 119.370 120.400 -0.191 0.000 2.076 99 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 99 K C 2.309 178.869 176.600 -0.067 0.000 1.051 99 K CA 1.151 57.367 56.287 -0.118 0.000 0.949 99 K CB -0.119 32.312 32.500 -0.115 0.000 0.726 99 K HN 0.354 nan 8.250 nan 0.000 0.443 100 Q N 0.247 120.019 119.800 -0.046 0.000 2.050 100 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 100 Q C 2.002 177.992 176.000 -0.017 0.000 0.980 100 Q CA 1.375 57.163 55.803 -0.025 0.000 0.840 100 Q CB -0.530 28.207 28.738 -0.001 0.000 0.898 100 Q HN 0.286 nan 8.270 nan 0.000 0.424 101 F N 1.293 121.188 119.950 -0.092 0.000 2.069 101 F HA -0.207 4.319 4.527 -0.000 0.000 0.298 101 F C 2.029 177.787 175.800 -0.071 0.000 1.113 101 F CA 1.288 59.247 58.000 -0.069 0.000 1.214 101 F CB -0.354 38.599 39.000 -0.077 0.000 0.978 101 F HN -0.006 nan 8.300 nan 0.000 0.474 102 L N 0.594 121.825 121.223 0.014 0.000 2.261 102 L HA -0.233 4.107 4.340 -0.000 0.000 0.216 102 L C 2.402 179.171 176.870 -0.168 0.000 1.114 102 L CA 1.883 56.675 54.840 -0.080 0.000 0.777 102 L CB -0.675 41.384 42.059 0.000 0.000 0.910 102 L HN 0.302 nan 8.230 nan 0.000 0.440 103 K N -1.782 118.528 120.400 -0.150 0.000 2.262 103 K HA -0.026 4.294 4.320 -0.000 0.000 0.200 103 K C 1.161 177.664 176.600 -0.160 0.000 1.049 103 K CA 0.787 56.996 56.287 -0.130 0.000 0.979 103 K CB -0.043 32.403 32.500 -0.091 0.000 0.773 103 K HN 0.047 nan 8.250 nan 0.000 0.474 104 D N 1.391 121.660 120.400 -0.219 0.000 2.234 104 D HA -0.026 4.613 4.640 -0.000 0.000 0.205 104 D C -0.010 176.119 176.300 -0.285 0.000 0.962 104 D CA 0.754 54.620 54.000 -0.224 0.000 0.855 104 D CB 0.105 40.770 40.800 -0.225 0.000 0.951 104 D HN 0.254 nan 8.370 nan 0.000 0.500 105 N N 0.703 119.148 118.700 -0.424 0.000 2.733 105 N HA 0.101 4.841 4.740 -0.000 0.000 0.271 105 N C -2.178 173.163 175.510 -0.283 0.000 1.720 105 N CA -0.842 51.969 53.050 -0.397 0.000 0.803 105 N CB 1.968 40.071 38.487 -0.641 0.000 1.208 105 N HN 0.051 nan 8.380 nan 0.000 0.498 106 P HA -0.147 nan 4.420 nan 0.000 0.226 106 P C 1.182 178.431 177.300 -0.085 0.000 1.146 106 P CA 1.127 64.159 63.100 -0.114 0.000 0.773 106 P CB 0.268 31.913 31.700 -0.090 0.000 0.772 107 S N -2.282 113.364 115.700 -0.090 0.000 2.461 107 S HA -0.010 4.460 4.470 -0.000 0.000 0.228 107 S C 1.040 175.592 174.600 -0.079 0.000 1.005 107 S CA 0.195 58.353 58.200 -0.070 0.000 0.942 107 S CB -0.413 62.750 63.200 -0.062 0.000 0.776 107 S HN 0.083 nan 8.310 nan 0.000 0.514 108 E N 1.142 121.298 120.200 -0.073 0.000 2.359 108 E HA 0.620 4.970 4.350 -0.000 0.000 0.255 108 E C -0.064 176.532 176.600 -0.005 0.000 1.191 108 E CA -0.136 56.238 56.400 -0.044 0.000 0.952 108 E CB 0.771 30.552 29.700 0.137 0.000 1.152 108 E HN 0.234 nan 8.360 nan 0.000 0.496 109 T N -0.927 113.632 114.554 0.008 0.000 2.802 109 T HA 0.633 4.983 4.350 -0.000 0.000 0.311 109 T C -1.626 173.100 174.700 0.043 0.000 1.405 109 T CA -0.755 61.358 62.100 0.023 0.000 1.016 109 T CB 0.763 69.632 68.868 0.001 0.000 1.352 109 T HN 0.482 nan 8.240 nan 0.000 0.498 110 I N 0.697 121.306 120.570 0.065 0.000 2.656 110 I HA 0.759 4.929 4.170 -0.000 0.000 0.292 110 I C -1.907 174.309 176.117 0.164 0.000 1.144 110 I CA -1.224 60.146 61.300 0.117 0.000 1.038 110 I CB 1.809 39.882 38.000 0.122 0.000 1.244 110 I HN 0.504 nan 8.210 nan 0.000 0.420 111 I N 6.887 127.566 120.570 0.183 0.000 2.315 111 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 111 I C -0.059 176.232 176.117 0.290 0.000 1.006 111 I CA -0.266 61.157 61.300 0.205 0.000 1.265 111 I CB 1.563 39.610 38.000 0.079 0.000 1.387 111 I HN 0.645 nan 8.210 nan 0.000 0.475 112 M N 6.268 126.055 119.600 0.313 0.000 2.114 112 M HA 0.431 4.911 4.480 -0.000 0.000 0.332 112 M C -0.512 175.890 176.300 0.171 0.000 1.014 112 M CA -0.284 55.171 55.300 0.258 0.000 0.956 112 M CB 1.162 33.980 32.600 0.365 0.000 1.551 112 M HN 0.617 nan 8.290 nan 0.000 0.427 113 S N 6.224 121.983 115.700 0.098 0.000 2.475 113 S HA 0.537 5.007 4.470 -0.000 0.000 0.281 113 S C -1.009 173.559 174.600 -0.054 0.000 1.198 113 S CA -0.782 57.448 58.200 0.050 0.000 1.063 113 S CB 0.777 64.034 63.200 0.095 0.000 0.972 113 S HN 0.865 nan 8.310 nan 0.000 0.486 114 L N 5.107 126.271 121.223 -0.098 0.000 2.333 114 L HA 0.624 4.964 4.340 -0.000 0.000 0.280 114 L C -0.594 176.218 176.870 -0.095 0.000 1.004 114 L CA -0.519 54.253 54.840 -0.114 0.000 0.820 114 L CB 1.586 43.528 42.059 -0.195 0.000 1.247 114 L HN 0.759 nan 8.230 nan 0.000 0.416 115 K N 4.813 125.122 120.400 -0.151 0.000 2.427 115 K HA 0.334 4.654 4.320 -0.000 0.000 0.252 115 K C -0.726 175.651 176.600 -0.371 0.000 0.931 115 K CA -0.829 55.302 56.287 -0.260 0.000 0.793 115 K CB 1.582 33.889 32.500 -0.321 0.000 1.211 115 K HN 0.415 nan 8.250 nan 0.000 0.426 116 K N 3.713 123.734 120.400 -0.632 0.000 2.228 116 K HA 0.018 4.338 4.320 -0.000 0.000 0.284 116 K C 0.289 176.612 176.600 -0.463 0.000 1.088 116 K CA 0.243 55.952 56.287 -0.963 0.000 0.941 116 K CB 1.354 33.088 32.500 -1.276 0.000 1.158 116 K HN 0.695 nan 8.250 nan 0.000 0.438 117 E N 2.608 122.629 120.200 -0.299 0.000 2.072 117 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 117 E C -0.437 176.140 176.600 -0.039 0.000 0.985 117 E CA 1.269 57.570 56.400 -0.164 0.000 0.801 117 E CB 0.058 29.700 29.700 -0.097 0.000 0.750 117 E HN 0.628 nan 8.360 nan 0.000 0.452 118 Y N -0.473 119.688 120.300 -0.231 0.000 2.698 118 Y HA 0.478 5.028 4.550 -0.000 0.000 0.332 118 Y C -0.923 174.858 175.900 -0.198 0.000 1.119 118 Y CA -2.003 55.980 58.100 -0.195 0.000 1.109 118 Y CB 1.255 39.578 38.460 -0.229 0.000 1.308 118 Y HN -0.183 nan 8.280 nan 0.000 0.499 119 E N 1.415 121.307 120.200 -0.514 0.000 2.354 119 E HA 0.180 4.529 4.350 -0.000 0.000 0.269 119 E C -1.117 175.255 176.600 -0.380 0.000 1.036 119 E CA -0.146 55.996 56.400 -0.429 0.000 0.876 119 E CB 0.312 29.743 29.700 -0.449 0.000 1.009 119 E HN 0.368 nan 8.360 nan 0.000 0.416 120 D N 2.818 123.093 120.400 -0.208 0.000 2.449 120 D HA -0.052 4.588 4.640 -0.000 0.000 0.236 120 D C 0.298 176.507 176.300 -0.152 0.000 1.149 120 D CA 0.499 54.421 54.000 -0.130 0.000 0.878 120 D CB 0.312 41.076 40.800 -0.060 0.000 1.198 120 D HN 0.497 nan 8.370 nan 0.000 0.446 121 M N 2.215 121.748 119.600 -0.111 0.000 2.243 121 M HA -0.047 4.432 4.480 -0.000 0.000 0.341 121 M C 1.619 177.873 176.300 -0.076 0.000 1.130 121 M CA -0.577 54.665 55.300 -0.097 0.000 1.162 121 M CB 0.854 33.413 32.600 -0.069 0.000 1.497 121 M HN 0.234 nan 8.290 nan 0.000 0.456 122 K N 2.544 122.901 120.400 -0.072 0.000 2.107 122 K HA -0.165 4.154 4.320 -0.000 0.000 0.211 122 K C 1.228 177.803 176.600 -0.042 0.000 1.049 122 K CA 1.937 58.190 56.287 -0.056 0.000 0.927 122 K CB -1.436 31.034 32.500 -0.049 0.000 0.714 122 K HN 0.912 nan 8.250 nan 0.000 0.452 123 G N 1.155 109.933 108.800 -0.038 0.000 3.327 123 G HA2 0.325 4.285 3.960 -0.000 0.000 0.240 123 G HA3 0.325 4.285 3.960 -0.000 0.000 0.240 123 G C 0.223 175.107 174.900 -0.026 0.000 1.222 123 G CA 0.117 45.199 45.100 -0.030 0.000 0.871 123 G HN 0.500 nan 8.290 nan 0.000 0.525 124 A N -0.136 122.667 122.820 -0.029 0.000 2.425 124 A HA 0.459 4.779 4.320 -0.000 0.000 0.249 124 A C 1.043 178.615 177.584 -0.020 0.000 1.084 124 A CA -0.124 51.900 52.037 -0.023 0.000 0.781 124 A CB 0.655 19.642 19.000 -0.023 0.000 1.019 124 A HN 0.416 nan 8.150 nan 0.000 0.490 125 E N 0.694 120.884 120.200 -0.018 0.000 2.060 125 E HA -0.042 4.307 4.350 -0.000 0.000 0.189 125 E C -0.066 176.524 176.600 -0.016 0.000 0.974 125 E CA 0.622 57.012 56.400 -0.017 0.000 0.808 125 E CB 0.163 29.853 29.700 -0.017 0.000 0.768 125 E HN 0.768 nan 8.360 nan 0.000 0.453 126 D N -0.324 120.066 120.400 -0.017 0.000 2.506 126 D HA 0.180 4.820 4.640 -0.000 0.000 0.254 126 D C -0.104 176.190 176.300 -0.011 0.000 1.089 126 D CA -0.265 53.726 54.000 -0.016 0.000 1.050 126 D CB 1.535 42.322 40.800 -0.023 0.000 1.221 126 D HN -0.015 nan 8.370 nan 0.000 0.589 127 S N -0.524 115.174 115.700 -0.004 0.000 2.652 127 S HA 0.132 4.602 4.470 -0.000 0.000 0.267 127 S C 1.253 175.865 174.600 0.020 0.000 1.201 127 S CA -0.512 57.699 58.200 0.019 0.000 0.996 127 S CB 0.382 63.600 63.200 0.029 0.000 1.054 127 S HN 0.483 nan 8.310 nan 0.000 0.561 128 F N 1.810 121.701 119.950 -0.098 0.000 2.084 128 F HA -0.075 4.452 4.527 -0.000 0.000 0.296 128 F C 2.763 178.440 175.800 -0.206 0.000 1.111 128 F CA 2.230 60.139 58.000 -0.151 0.000 1.224 128 F CB -0.906 37.978 39.000 -0.193 0.000 0.991 128 F HN 0.738 nan 8.300 nan 0.000 0.471 129 S N 0.261 115.926 115.700 -0.058 0.000 2.351 129 S HA -0.270 4.200 4.470 -0.000 0.000 0.220 129 S C 2.267 176.787 174.600 -0.134 0.000 1.035 129 S CA 1.678 59.750 58.200 -0.212 0.000 1.031 129 S CB -1.571 61.644 63.200 0.024 0.000 0.928 129 S HN 0.566 nan 8.310 nan 0.000 0.433 130 S N 1.788 117.456 115.700 -0.053 0.000 2.387 130 S HA -0.170 4.300 4.470 -0.000 0.000 0.230 130 S C 1.929 176.489 174.600 -0.067 0.000 1.035 130 S CA 1.741 59.920 58.200 -0.035 0.000 1.014 130 S CB -1.711 61.481 63.200 -0.014 0.000 0.836 130 S HN 0.623 nan 8.310 nan 0.000 0.466 131 T N 1.667 116.160 114.554 -0.101 0.000 2.737 131 T HA 0.034 4.384 4.350 -0.000 0.000 0.265 131 T C 1.323 175.991 174.700 -0.053 0.000 1.038 131 T CA 1.344 63.393 62.100 -0.084 0.000 1.144 131 T CB -0.569 68.241 68.868 -0.097 0.000 0.866 131 T HN 0.500 nan 8.240 nan 0.000 0.434 132 F N 2.225 121.974 119.950 -0.335 0.000 2.186 132 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 132 F C 2.124 177.877 175.800 -0.079 0.000 1.090 132 F CA 1.174 58.995 58.000 -0.298 0.000 1.307 132 F CB -0.235 38.322 39.000 -0.738 0.000 1.019 132 F HN 0.180 nan 8.300 nan 0.000 0.489 133 E N -0.006 120.037 120.200 -0.262 0.000 2.216 133 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 133 E C 1.895 178.421 176.600 -0.124 0.000 0.988 133 E CA 0.813 57.099 56.400 -0.190 0.000 0.834 133 E CB -0.070 29.655 29.700 0.042 0.000 0.772 133 E HN 0.487 nan 8.360 nan 0.000 0.479 134 K N 0.613 120.953 120.400 -0.102 0.000 2.284 134 K HA 0.068 4.388 4.320 -0.000 0.000 0.198 134 K C 1.759 178.290 176.600 -0.116 0.000 1.048 134 K CA 0.458 56.695 56.287 -0.084 0.000 0.987 134 K CB 0.280 32.745 32.500 -0.058 0.000 0.800 134 K HN -0.086 nan 8.250 nan 0.000 0.486 135 K N -0.760 119.553 120.400 -0.145 0.000 2.354 135 K HA 0.088 4.408 4.320 -0.000 0.000 0.194 135 K C 0.685 177.036 176.600 -0.416 0.000 1.045 135 K CA 0.530 56.653 56.287 -0.273 0.000 1.026 135 K CB 0.524 32.811 32.500 -0.354 0.000 0.866 135 K HN 0.082 nan 8.250 nan 0.000 0.530 136 Y N -2.287 117.853 120.300 -0.265 0.000 3.116 136 Y HA 0.062 4.612 4.550 -0.000 0.000 0.220 136 Y C 1.524 177.222 175.900 -0.336 0.000 0.965 136 Y CA -0.599 57.351 58.100 -0.250 0.000 1.476 136 Y CB -0.359 37.908 38.460 -0.322 0.000 1.493 136 Y HN -0.173 nan 8.280 nan 0.000 0.423 137 F N 0.775 120.170 119.950 -0.926 0.000 2.287 137 F HA -0.173 4.354 4.527 -0.000 0.000 0.301 137 F C 2.101 177.740 175.800 -0.269 0.000 1.069 137 F CA 0.814 58.256 58.000 -0.929 0.000 1.372 137 F CB -0.367 38.048 39.000 -0.974 0.000 1.056 137 F HN -0.055 nan 8.300 nan 0.000 0.523 138 V N -0.052 119.744 119.914 -0.197 0.000 3.305 138 V HA -0.105 4.015 4.120 -0.000 0.000 0.269 138 V C 0.671 176.719 176.094 -0.077 0.000 1.157 138 V CA 0.777 62.981 62.300 -0.161 0.000 1.157 138 V CB -0.860 30.899 31.823 -0.106 0.000 0.772 138 V HN 0.163 nan 8.190 nan 0.000 0.498 139 D N 0.063 120.490 120.400 0.044 0.000 2.382 139 D HA 0.120 4.759 4.640 -0.000 0.000 0.245 139 D C -1.684 174.668 176.300 0.086 0.000 1.120 139 D CA -1.910 52.154 54.000 0.107 0.000 0.890 139 D CB 1.828 42.768 40.800 0.233 0.000 1.201 139 D HN 0.129 nan 8.370 nan 0.000 0.433 140 P HA -0.068 nan 4.420 nan 0.000 0.225 140 P C 1.104 178.378 177.300 -0.043 0.000 1.148 140 P CA 0.750 63.835 63.100 -0.024 0.000 0.779 140 P CB 0.035 31.715 31.700 -0.034 0.000 0.780 141 I N -4.745 115.767 120.570 -0.096 0.000 2.493 141 I HA -0.064 4.106 4.170 -0.000 0.000 0.254 141 I C 0.771 176.762 176.117 -0.210 0.000 1.160 141 I CA 0.506 61.690 61.300 -0.192 0.000 1.445 141 I CB -1.723 36.091 38.000 -0.309 0.000 1.086 141 I HN -0.262 nan 8.210 nan 0.000 0.433 142 F N 3.122 123.076 119.950 0.006 0.000 2.506 142 F HA 0.200 4.727 4.527 -0.000 0.000 0.371 142 F C 0.648 176.432 175.800 -0.027 0.000 1.078 142 F CA -0.457 57.571 58.000 0.048 0.000 1.195 142 F CB 0.256 39.267 39.000 0.017 0.000 1.099 142 F HN -0.024 nan 8.300 nan 0.000 0.548 143 L N 5.953 127.308 121.223 0.221 0.000 2.410 143 L HA 0.165 4.505 4.340 -0.000 0.000 0.273 143 L C 0.368 177.325 176.870 0.145 0.000 1.152 143 L CA -0.153 54.763 54.840 0.125 0.000 0.855 143 L CB 0.854 42.978 42.059 0.108 0.000 1.129 143 L HN 0.607 nan 8.230 nan 0.000 0.463 144 K N 3.291 123.724 120.400 0.054 0.000 2.437 144 K HA 0.194 4.514 4.320 -0.000 0.000 0.205 144 K C 0.133 176.779 176.600 0.077 0.000 1.026 144 K CA -0.027 56.291 56.287 0.052 0.000 1.153 144 K CB 0.124 32.596 32.500 -0.046 0.000 0.863 144 K HN 0.536 nan 8.250 nan 0.000 0.502 145 T N 1.584 116.178 114.554 0.067 0.000 2.882 145 T HA 0.291 4.641 4.350 -0.000 0.000 0.287 145 T C 0.205 174.928 174.700 0.038 0.000 0.992 145 T CA -0.325 61.804 62.100 0.048 0.000 1.076 145 T CB 1.831 70.719 68.868 0.034 0.000 0.961 145 T HN 0.082 nan 8.240 nan 0.000 0.490 146 E N 0.193 120.417 120.200 0.040 0.000 2.396 146 E HA 0.705 5.055 4.350 -0.000 0.000 0.251 146 E C 0.462 177.086 176.600 0.039 0.000 0.949 146 E CA -0.837 55.582 56.400 0.031 0.000 0.834 146 E CB 1.595 31.334 29.700 0.065 0.000 1.309 146 E HN 0.882 nan 8.360 nan 0.000 0.405 147 G N 1.035 109.876 108.800 0.067 0.000 2.627 147 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.214 147 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.214 147 G C -0.588 174.391 174.900 0.130 0.000 1.331 147 G CA -0.331 44.825 45.100 0.094 0.000 0.891 147 G HN 0.611 nan 8.290 nan 0.000 0.539 148 N N 0.686 119.467 118.700 0.136 0.000 2.605 148 N HA 0.215 4.955 4.740 -0.000 0.000 0.282 148 N C 0.797 176.405 175.510 0.164 0.000 1.206 148 N CA -0.344 52.813 53.050 0.178 0.000 1.074 148 N CB -0.404 38.163 38.487 0.133 0.000 1.434 148 N HN 0.441 nan 8.380 nan 0.000 0.506 149 I N 3.086 123.757 120.570 0.169 0.000 2.769 149 I HA -0.131 4.039 4.170 -0.000 0.000 0.285 149 I C 0.850 177.065 176.117 0.162 0.000 1.173 149 I CA 0.661 62.032 61.300 0.117 0.000 1.389 149 I CB 0.026 38.034 38.000 0.013 0.000 1.404 149 I HN 0.235 nan 8.210 nan 0.000 0.544 150 K N 4.665 125.136 120.400 0.118 0.000 2.168 150 K HA 0.103 4.422 4.320 -0.000 0.000 0.258 150 K C 0.898 177.560 176.600 0.102 0.000 1.010 150 K CA -0.731 55.624 56.287 0.114 0.000 0.929 150 K CB 1.054 33.606 32.500 0.087 0.000 0.998 150 K HN 0.398 nan 8.250 nan 0.000 0.479 151 L N 2.429 123.711 121.223 0.099 0.000 2.046 151 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 151 L C 1.928 178.826 176.870 0.046 0.000 1.077 151 L CA 2.131 57.015 54.840 0.073 0.000 0.747 151 L CB -0.931 41.169 42.059 0.068 0.000 0.896 151 L HN 0.933 nan 8.230 nan 0.000 0.432 152 G N -0.944 107.883 108.800 0.045 0.000 2.440 152 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 152 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 152 G C 1.169 176.085 174.900 0.026 0.000 1.154 152 G CA 0.946 46.065 45.100 0.031 0.000 0.767 152 G HN 0.479 nan 8.290 nan 0.000 0.552 153 D N 0.658 121.079 120.400 0.035 0.000 2.348 153 D HA 0.126 4.765 4.640 -0.000 0.000 0.216 153 D C 2.313 178.630 176.300 0.028 0.000 0.970 153 D CA 0.906 54.923 54.000 0.030 0.000 0.889 153 D CB 0.016 40.837 40.800 0.035 0.000 0.912 153 D HN 0.391 nan 8.370 nan 0.000 0.524 154 A N 0.356 123.196 122.820 0.033 0.000 2.197 154 A HA 0.082 4.402 4.320 -0.000 0.000 0.210 154 A C 1.002 178.595 177.584 0.014 0.000 1.180 154 A CA -0.252 51.804 52.037 0.032 0.000 0.846 154 A CB 0.106 19.137 19.000 0.052 0.000 0.884 154 A HN 0.010 nan 8.150 nan 0.000 0.487 155 R N -0.281 120.221 120.500 0.003 0.000 2.502 155 R HA 0.318 4.658 4.340 -0.000 0.000 0.292 155 R C 1.271 177.560 176.300 -0.019 0.000 0.998 155 R CA 0.779 56.871 56.100 -0.014 0.000 1.056 155 R CB -0.037 30.251 30.300 -0.020 0.000 0.939 155 R HN 0.655 nan 8.270 nan 0.000 0.411 156 G N 2.100 110.886 108.800 -0.025 0.000 2.284 156 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.247 156 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.247 156 G C 0.127 175.001 174.900 -0.044 0.000 1.012 156 G CA 0.328 45.406 45.100 -0.038 0.000 0.618 156 G HN 0.513 nan 8.290 nan 0.000 0.521 157 K N -0.352 120.030 120.400 -0.030 0.000 2.267 157 K HA 0.801 5.121 4.320 -0.000 0.000 0.236 157 K C -0.043 176.535 176.600 -0.037 0.000 1.030 157 K CA -0.870 55.391 56.287 -0.043 0.000 0.930 157 K CB 1.350 33.846 32.500 -0.007 0.000 1.182 157 K HN 0.126 nan 8.250 nan 0.000 0.474 158 I N 2.127 122.660 120.570 -0.062 0.000 2.382 158 I HA 0.178 4.348 4.170 -0.000 0.000 0.285 158 I C -0.704 175.533 176.117 0.201 0.000 1.007 158 I CA -0.954 60.341 61.300 -0.008 0.000 1.142 158 I CB 1.589 39.431 38.000 -0.264 0.000 1.289 158 I HN 0.189 nan 8.210 nan 0.000 0.453 159 V N 6.888 126.929 119.914 0.211 0.000 2.583 159 V HA 0.241 4.361 4.120 -0.000 0.000 0.287 159 V C 0.226 176.527 176.094 0.344 0.000 1.051 159 V CA -0.393 62.055 62.300 0.248 0.000 1.010 159 V CB 1.832 33.761 31.823 0.176 0.000 0.988 159 V HN 0.511 nan 8.190 nan 0.000 0.478 160 L N 5.746 127.185 121.223 0.359 0.000 2.307 160 L HA 0.569 4.909 4.340 -0.000 0.000 0.284 160 L C -0.789 176.242 176.870 0.269 0.000 1.023 160 L CA -0.558 54.473 54.840 0.319 0.000 0.810 160 L CB 1.522 43.742 42.059 0.269 0.000 1.231 160 L HN 0.584 nan 8.230 nan 0.000 0.423 161 L N 5.621 126.992 121.223 0.247 0.000 2.295 161 L HA 0.371 4.711 4.340 -0.000 0.000 0.281 161 L C -0.399 176.464 176.870 -0.011 0.000 1.018 161 L CA -0.690 54.312 54.840 0.269 0.000 0.841 161 L CB 1.019 43.279 42.059 0.335 0.000 1.218 161 L HN 0.638 nan 8.230 nan 0.000 0.424 162 K N 5.312 125.619 120.400 -0.156 0.000 2.349 162 K HA 0.239 4.559 4.320 -0.000 0.000 0.289 162 K C 0.079 176.370 176.600 -0.515 0.000 1.064 162 K CA -0.033 55.958 56.287 -0.494 0.000 0.947 162 K CB 0.797 32.893 32.500 -0.675 0.000 1.007 162 K HN 0.525 nan 8.250 nan 0.000 0.478 163 R N 2.873 123.085 120.500 -0.480 0.000 2.700 163 R HA 0.108 4.448 4.340 -0.000 0.000 0.377 163 R C -0.961 175.143 176.300 -0.327 0.000 1.130 163 R CA -0.402 55.421 56.100 -0.462 0.000 1.055 163 R CB 0.202 30.198 30.300 -0.507 0.000 1.387 163 R HN 0.562 nan 8.270 nan 0.000 0.580 164 Y N -2.227 117.920 120.300 -0.254 0.000 2.553 164 Y HA 0.643 5.193 4.550 -0.000 0.000 0.347 164 Y C -0.415 175.411 175.900 -0.123 0.000 1.019 164 Y CA -1.771 56.200 58.100 -0.215 0.000 1.032 164 Y CB 0.949 39.323 38.460 -0.142 0.000 1.284 164 Y HN -0.065 nan 8.280 nan 0.000 0.466 165 S N -0.258 115.528 115.700 0.143 0.000 2.718 165 S HA 0.733 5.203 4.470 -0.000 0.000 0.300 165 S C 0.574 175.297 174.600 0.206 0.000 1.117 165 S CA -0.563 57.698 58.200 0.102 0.000 1.002 165 S CB 0.986 64.203 63.200 0.029 0.000 1.092 165 S HN 2.272 nan 8.310 nan 0.000 0.542 166 G N 0.046 108.931 108.800 0.140 0.000 2.204 166 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.244 166 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.244 166 G C -0.013 174.999 174.900 0.187 0.000 1.062 166 G CA 0.109 45.291 45.100 0.136 0.000 0.798 166 G HN 1.169 nan 8.290 nan 0.000 0.496 167 S N -0.801 115.021 115.700 0.203 0.000 2.601 167 S HA 0.657 5.127 4.470 -0.000 0.000 0.271 167 S C 1.153 175.840 174.600 0.145 0.000 1.305 167 S CA 0.114 58.454 58.200 0.234 0.000 1.022 167 S CB 0.847 64.144 63.200 0.161 0.000 0.940 167 S HN 0.328 nan 8.310 nan 0.000 0.525 168 N N 0.784 119.573 118.700 0.148 0.000 2.075 168 N HA 0.134 4.874 4.740 -0.000 0.000 0.226 168 N C -1.054 174.535 175.510 0.133 0.000 1.343 168 N CA -0.039 53.080 53.050 0.116 0.000 0.881 168 N CB 0.577 39.118 38.487 0.090 0.000 1.100 168 N HN 0.573 nan 8.380 nan 0.000 0.495 169 E N 2.420 122.735 120.200 0.193 0.000 2.156 169 E HA 0.312 4.662 4.350 -0.000 0.000 0.279 169 E C -2.360 174.421 176.600 0.300 0.000 0.965 169 E CA -1.766 54.787 56.400 0.254 0.000 0.789 169 E CB 1.906 31.840 29.700 0.391 0.000 1.098 169 E HN 0.113 nan 8.360 nan 0.000 0.397 170 P HA 0.305 nan 4.420 nan 0.000 0.276 170 P C -0.238 177.220 177.300 0.264 0.000 1.243 170 P CA -0.181 63.035 63.100 0.193 0.000 0.768 170 P CB 0.940 32.712 31.700 0.120 0.000 0.856 171 G N 0.927 109.889 108.800 0.270 0.000 2.341 171 G HA2 0.483 4.443 3.960 -0.000 0.000 0.300 171 G HA3 0.483 4.443 3.960 -0.000 0.000 0.300 171 G C -0.240 174.811 174.900 0.252 0.000 1.706 171 G CA 0.552 45.847 45.100 0.325 0.000 0.916 171 G HN 0.749 nan 8.290 nan 0.000 0.716 172 G N 0.446 109.317 108.800 0.117 0.000 2.528 172 G HA2 0.016 3.976 3.960 -0.000 0.000 0.262 172 G HA3 0.016 3.976 3.960 -0.000 0.000 0.262 172 G C -0.340 174.456 174.900 -0.173 0.000 1.200 172 G CA 0.401 45.467 45.100 -0.057 0.000 0.951 172 G HN 1.564 nan 8.290 nan 0.000 0.566 173 Y N 1.952 122.358 120.300 0.177 0.000 2.326 173 Y HA 0.516 5.065 4.550 -0.000 0.000 0.337 173 Y C 0.910 176.865 175.900 0.091 0.000 1.023 173 Y CA -0.907 57.298 58.100 0.175 0.000 1.143 173 Y CB 1.076 39.691 38.460 0.257 0.000 1.183 173 Y HN 0.461 nan 8.280 nan 0.000 0.485 174 N N 2.061 120.923 118.700 0.270 0.000 2.508 174 N HA -0.019 4.721 4.740 -0.000 0.000 0.264 174 N C -0.142 175.428 175.510 0.100 0.000 1.216 174 N CA -0.293 52.839 53.050 0.138 0.000 0.943 174 N CB 0.305 38.881 38.487 0.148 0.000 1.113 174 N HN 0.624 nan 8.380 nan 0.000 0.447 175 N N 0.800 119.460 118.700 -0.068 0.000 2.407 175 N HA 0.079 4.819 4.740 -0.000 0.000 0.250 175 N C -1.177 174.337 175.510 0.006 0.000 1.236 175 N CA 0.305 53.240 53.050 -0.192 0.000 0.879 175 N CB 0.071 38.430 38.487 -0.214 0.000 1.088 175 N HN 0.378 nan 8.380 nan 0.000 0.450 176 F N 1.917 121.941 119.950 0.123 0.000 2.629 176 F HA 0.400 4.927 4.527 -0.000 0.000 0.316 176 F C 0.870 176.800 175.800 0.216 0.000 1.081 176 F CA -1.229 56.873 58.000 0.171 0.000 0.954 176 F CB -0.027 39.090 39.000 0.195 0.000 1.337 176 F HN 0.366 nan 8.300 nan 0.000 0.474 177 Y N 1.656 122.167 120.300 0.352 0.000 1.980 177 Y HA -0.338 4.212 4.550 -0.000 0.000 0.249 177 Y C 1.236 177.170 175.900 0.057 0.000 1.215 177 Y CA 2.440 60.616 58.100 0.127 0.000 1.075 177 Y CB -0.584 37.883 38.460 0.011 0.000 0.894 177 Y HN 0.705 nan 8.280 nan 0.000 0.503 178 W N 2.280 123.176 121.300 -0.673 0.000 6.357 178 W HA -0.185 4.475 4.660 -0.000 0.000 0.428 178 W C -2.291 173.534 176.519 -1.156 0.000 1.724 178 W CA 0.069 56.760 57.345 -1.091 0.000 1.048 178 W CB -1.292 28.051 29.460 -0.195 0.000 2.943 178 W HN 0.205 nan 8.180 nan 0.000 1.407 179 P HA 0.000 nan 4.420 nan 0.000 0.271 179 P C -0.092 177.096 177.300 -0.188 0.000 1.244 179 P CA 0.238 62.880 63.100 -0.763 0.000 0.793 179 P CB 0.721 32.015 31.700 -0.676 0.000 0.984 180 D N 0.351 120.726 120.400 -0.041 0.000 2.308 180 D HA 0.069 4.708 4.640 -0.000 0.000 0.251 180 D C 0.487 176.855 176.300 0.114 0.000 1.127 180 D CA 0.128 54.202 54.000 0.123 0.000 0.876 180 D CB -0.279 40.591 40.800 0.118 0.000 1.176 180 D HN 0.309 nan 8.370 nan 0.000 0.446 181 N N 1.998 120.827 118.700 0.215 0.000 2.714 181 N HA -0.252 4.488 4.740 -0.000 0.000 0.253 181 N C -1.239 174.240 175.510 -0.052 0.000 1.024 181 N CA 1.527 54.532 53.050 -0.074 0.000 0.726 181 N CB -0.691 37.542 38.487 -0.424 0.000 0.908 181 N HN 0.751 nan 8.380 nan 0.000 0.542 182 E N -2.850 117.377 120.200 0.044 0.000 2.394 182 E HA 0.513 4.862 4.350 -0.000 0.000 0.266 182 E C -0.967 175.669 176.600 0.059 0.000 1.065 182 E CA -0.751 55.671 56.400 0.037 0.000 0.885 182 E CB 0.517 30.248 29.700 0.051 0.000 1.659 182 E HN 0.165 nan 8.360 nan 0.000 0.462 183 T N -0.534 114.031 114.554 0.019 0.000 2.807 183 T HA 0.704 5.054 4.350 -0.000 0.000 0.279 183 T C -0.587 174.099 174.700 -0.024 0.000 0.993 183 T CA -0.625 61.414 62.100 -0.101 0.000 0.970 183 T CB 0.295 69.095 68.868 -0.113 0.000 0.950 183 T HN 0.500 nan 8.240 nan 0.000 0.441 184 F N -0.449 119.419 119.950 -0.136 0.000 2.769 184 F HA 0.909 5.436 4.527 -0.000 0.000 0.327 184 F C -0.659 175.067 175.800 -0.123 0.000 1.157 184 F CA -1.138 56.800 58.000 -0.103 0.000 0.969 184 F CB 1.536 40.469 39.000 -0.112 0.000 1.415 184 F HN 0.696 nan 8.300 nan 0.000 0.499 185 T N 0.135 114.759 114.554 0.117 0.000 3.105 185 T HA 0.695 5.045 4.350 -0.000 0.000 0.321 185 T C -1.256 173.482 174.700 0.063 0.000 1.135 185 T CA -0.061 62.011 62.100 -0.047 0.000 1.053 185 T CB 1.242 70.064 68.868 -0.076 0.000 1.133 185 T HN 1.088 nan 8.240 nan 0.000 0.463 186 T N 1.539 116.056 114.554 -0.061 0.000 2.654 186 T HA 0.689 5.039 4.350 -0.000 0.000 0.289 186 T C -0.330 174.258 174.700 -0.186 0.000 1.062 186 T CA -0.850 61.227 62.100 -0.039 0.000 1.041 186 T CB 1.278 70.202 68.868 0.092 0.000 1.417 186 T HN 0.733 nan 8.240 nan 0.000 0.510 187 T N -0.371 114.119 114.554 -0.108 0.000 2.895 187 T HA 0.608 4.958 4.350 -0.000 0.000 0.283 187 T C 0.585 175.251 174.700 -0.058 0.000 1.014 187 T CA -0.553 61.477 62.100 -0.116 0.000 1.037 187 T CB 0.897 69.732 68.868 -0.054 0.000 1.006 187 T HN 0.370 nan 8.240 nan 0.000 0.468 188 V N 3.610 123.496 119.914 -0.046 0.000 2.735 188 V HA 0.322 4.442 4.120 -0.000 0.000 0.234 188 V C 1.059 177.237 176.094 0.140 0.000 1.121 188 V CA 0.243 62.612 62.300 0.115 0.000 1.160 188 V CB -0.915 30.994 31.823 0.143 0.000 0.908 188 V HN 0.792 nan 8.190 nan 0.000 0.495 189 N N -0.319 118.442 118.700 0.103 0.000 2.989 189 N HA 0.287 5.027 4.740 -0.000 0.000 0.338 189 N C 1.021 176.563 175.510 0.054 0.000 1.369 189 N CA -0.190 52.919 53.050 0.098 0.000 0.794 189 N CB 0.678 39.238 38.487 0.123 0.000 1.359 189 N HN 0.355 nan 8.380 nan 0.000 0.609 190 Q N -0.289 119.541 119.800 0.051 0.000 2.079 190 Q HA -0.037 4.303 4.340 -0.000 0.000 0.200 190 Q C -0.486 175.527 176.000 0.022 0.000 0.974 190 Q CA 1.115 56.938 55.803 0.032 0.000 0.840 190 Q CB -0.448 28.311 28.738 0.035 0.000 0.898 190 Q HN 0.497 nan 8.270 nan 0.000 0.430 191 N N 1.145 119.866 118.700 0.034 0.000 2.816 191 N HA 0.579 5.319 4.740 -0.000 0.000 0.236 191 N C -1.197 174.329 175.510 0.028 0.000 1.076 191 N CA -0.043 53.023 53.050 0.028 0.000 0.902 191 N CB 1.518 40.029 38.487 0.041 0.000 1.149 191 N HN 0.390 nan 8.380 nan 0.000 0.506 192 A N 1.263 124.070 122.820 -0.021 0.000 2.574 192 A HA 0.604 4.924 4.320 -0.000 0.000 0.298 192 A C -1.855 175.613 177.584 -0.194 0.000 0.987 192 A CA -0.945 51.047 52.037 -0.074 0.000 0.678 192 A CB 0.405 19.407 19.000 0.003 0.000 1.296 192 A HN 0.571 nan 8.150 nan 0.000 0.420 193 N N -1.139 117.336 118.700 -0.376 0.000 2.405 193 N HA 0.693 5.433 4.740 -0.000 0.000 0.274 193 N C -1.506 173.519 175.510 -0.809 0.000 1.170 193 N CA -0.498 52.185 53.050 -0.611 0.000 0.848 193 N CB 2.688 40.649 38.487 -0.878 0.000 1.629 193 N HN 0.909 nan 8.380 nan 0.000 0.481 194 V N -0.259 119.193 119.914 -0.771 0.000 2.638 194 V HA 0.644 4.764 4.120 -0.000 0.000 0.306 194 V C -0.621 175.087 176.094 -0.645 0.000 1.052 194 V CA -0.657 61.183 62.300 -0.767 0.000 0.885 194 V CB 1.616 32.877 31.823 -0.938 0.000 0.999 194 V HN 0.598 nan 8.190 nan 0.000 0.424 195 T N 3.663 117.879 114.554 -0.562 0.000 2.791 195 T HA 0.651 5.001 4.350 -0.000 0.000 0.288 195 T C -0.446 173.946 174.700 -0.513 0.000 0.999 195 T CA -0.367 61.482 62.100 -0.418 0.000 0.952 195 T CB 1.529 70.353 68.868 -0.073 0.000 0.938 195 T HN 0.541 nan 8.240 nan 0.000 0.444 196 V N 3.952 123.325 119.914 -0.901 0.000 2.555 196 V HA 0.513 4.633 4.120 -0.000 0.000 0.302 196 V C -0.299 175.401 176.094 -0.657 0.000 1.038 196 V CA -0.818 60.952 62.300 -0.882 0.000 0.887 196 V CB 1.949 32.883 31.823 -1.481 0.000 0.991 196 V HN 0.671 nan 8.190 nan 0.000 0.434 197 Q N 3.602 123.245 119.800 -0.262 0.000 2.425 197 Q HA 0.325 4.665 4.340 -0.000 0.000 0.254 197 Q C -1.375 174.630 176.000 0.009 0.000 1.032 197 Q CA -0.177 55.553 55.803 -0.122 0.000 0.798 197 Q CB 1.334 30.042 28.738 -0.050 0.000 1.210 197 Q HN 0.822 nan 8.270 nan 0.000 0.491 198 D N 3.651 124.023 120.400 -0.047 0.000 2.861 198 D HA 0.179 4.818 4.640 -0.000 0.000 0.357 198 D C -0.883 175.451 176.300 0.056 0.000 1.250 198 D CA -0.203 53.786 54.000 -0.018 0.000 0.802 198 D CB 0.266 41.028 40.800 -0.064 0.000 1.141 198 D HN 0.274 nan 8.370 nan 0.000 0.489 199 K N 2.212 122.610 120.400 -0.002 0.000 2.180 199 K HA 0.162 4.482 4.320 -0.000 0.000 0.250 199 K C -0.332 176.212 176.600 -0.093 0.000 1.135 199 K CA -0.640 55.598 56.287 -0.081 0.000 1.037 199 K CB 0.098 32.535 32.500 -0.104 0.000 1.624 199 K HN 0.326 nan 8.250 nan 0.000 0.382 200 Y N -0.711 119.554 120.300 -0.059 0.000 2.354 200 Y HA 0.358 4.908 4.550 -0.000 0.000 0.322 200 Y C 0.188 176.071 175.900 -0.028 0.000 1.253 200 Y CA -1.759 56.305 58.100 -0.059 0.000 1.272 200 Y CB 0.678 39.117 38.460 -0.035 0.000 1.255 200 Y HN 0.292 nan 8.280 nan 0.000 0.500 201 K N 0.253 120.590 120.400 -0.105 0.000 4.854 201 K HA -0.040 4.280 4.320 -0.000 0.000 0.338 201 K C -2.006 174.477 176.600 -0.194 0.000 1.013 201 K CA 0.727 56.930 56.287 -0.140 0.000 1.072 201 K CB -1.431 30.945 32.500 -0.207 0.000 1.642 201 K HN 0.814 nan 8.250 nan 0.000 0.426 202 V N 1.209 121.041 119.914 -0.136 0.000 3.264 202 V HA 0.557 4.677 4.120 -0.000 0.000 0.294 202 V C -0.631 175.402 176.094 -0.101 0.000 1.429 202 V CA -0.289 61.937 62.300 -0.124 0.000 1.053 202 V CB 2.311 34.043 31.823 -0.153 0.000 1.128 202 V HN 0.659 nan 8.190 nan 0.000 0.452 203 S N 1.575 117.240 115.700 -0.059 0.000 2.584 203 S HA 0.289 4.758 4.470 -0.000 0.000 0.273 203 S C 0.770 175.356 174.600 -0.024 0.000 1.311 203 S CA 0.242 58.442 58.200 0.001 0.000 1.034 203 S CB 0.699 63.918 63.200 0.031 0.000 0.939 203 S HN 0.910 nan 8.310 nan 0.000 0.513 204 Y N 2.058 122.312 120.300 -0.076 0.000 2.062 204 Y HA -0.314 4.236 4.550 -0.000 0.000 0.276 204 Y C 1.757 177.607 175.900 -0.083 0.000 1.189 204 Y CA 2.747 60.793 58.100 -0.089 0.000 1.130 204 Y CB -0.566 37.941 38.460 0.078 0.000 0.959 204 Y HN 0.766 nan 8.280 nan 0.000 0.499 205 D N -0.006 120.477 120.400 0.139 0.000 2.106 205 D HA -0.247 4.393 4.640 -0.000 0.000 0.191 205 D C 2.095 178.348 176.300 -0.079 0.000 0.997 205 D CA 1.888 55.913 54.000 0.041 0.000 0.834 205 D CB -0.580 40.250 40.800 0.051 0.000 0.956 205 D HN 0.613 nan 8.370 nan 0.000 0.448 206 E N 0.349 120.503 120.200 -0.076 0.000 2.110 206 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 206 E C 1.886 178.395 176.600 -0.151 0.000 0.988 206 E CA 1.016 57.356 56.400 -0.099 0.000 0.804 206 E CB 0.159 29.811 29.700 -0.081 0.000 0.745 206 E HN -0.088 nan 8.360 nan 0.000 0.458 207 K N 0.314 120.589 120.400 -0.207 0.000 1.985 207 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 207 K C 1.943 178.371 176.600 -0.288 0.000 1.047 207 K CA 1.692 57.824 56.287 -0.258 0.000 0.932 207 K CB -0.640 31.652 32.500 -0.348 0.000 0.716 207 K HN 0.049 nan 8.250 nan 0.000 0.439 208 V N 1.475 121.152 119.914 -0.395 0.000 2.324 208 V HA -0.283 3.836 4.120 -0.000 0.000 0.250 208 V C 2.488 178.422 176.094 -0.266 0.000 1.060 208 V CA 2.339 64.415 62.300 -0.373 0.000 1.042 208 V CB -0.624 30.956 31.823 -0.406 0.000 0.650 208 V HN 0.454 nan 8.190 nan 0.000 0.450 209 K N 0.298 120.572 120.400 -0.210 0.000 2.057 209 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 209 K C 2.330 178.835 176.600 -0.159 0.000 1.049 209 K CA 1.814 58.000 56.287 -0.168 0.000 0.931 209 K CB -0.251 32.177 32.500 -0.119 0.000 0.714 209 K HN 0.441 nan 8.250 nan 0.000 0.440 210 S N 1.033 116.645 115.700 -0.146 0.000 2.382 210 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 210 S C 1.859 176.385 174.600 -0.124 0.000 1.027 210 S CA 1.411 59.539 58.200 -0.120 0.000 0.991 210 S CB -0.286 62.849 63.200 -0.108 0.000 0.823 210 S HN 0.282 nan 8.310 nan 0.000 0.469 211 I N 1.368 121.849 120.570 -0.149 0.000 2.113 211 I HA -0.222 3.948 4.170 -0.000 0.000 0.238 211 I C 2.420 178.437 176.117 -0.168 0.000 1.070 211 I CA 1.300 62.517 61.300 -0.139 0.000 1.332 211 I CB -0.359 37.547 38.000 -0.156 0.000 1.044 211 I HN 0.185 nan 8.210 nan 0.000 0.402 212 K N 0.724 120.960 120.400 -0.273 0.000 2.032 212 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 212 K C 1.738 178.239 176.600 -0.165 0.000 1.048 212 K CA 2.107 58.169 56.287 -0.376 0.000 0.927 212 K CB -0.313 31.810 32.500 -0.627 0.000 0.712 212 K HN 0.264 nan 8.250 nan 0.000 0.441 213 D N -0.177 120.139 120.400 -0.140 0.000 2.104 213 D HA -0.120 4.519 4.640 -0.000 0.000 0.194 213 D C 1.795 178.045 176.300 -0.084 0.000 0.994 213 D CA 1.479 55.426 54.000 -0.089 0.000 0.830 213 D CB -0.250 40.500 40.800 -0.084 0.000 0.959 213 D HN 0.144 nan 8.370 nan 0.000 0.452 214 T N -0.014 114.484 114.554 -0.094 0.000 2.904 214 T HA -0.068 4.281 4.350 -0.000 0.000 0.267 214 T C 1.877 176.494 174.700 -0.138 0.000 1.059 214 T CA 0.554 62.595 62.100 -0.098 0.000 1.137 214 T CB -0.132 68.690 68.868 -0.076 0.000 0.879 214 T HN 0.124 nan 8.240 nan 0.000 0.467 215 M N 0.981 120.523 119.600 -0.097 0.000 2.175 215 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 215 M C 1.578 177.831 176.300 -0.079 0.000 1.063 215 M CA 1.467 56.723 55.300 -0.073 0.000 1.119 215 M CB -0.072 32.550 32.600 0.036 0.000 1.377 215 M HN 0.026 nan 8.290 nan 0.000 0.415 216 D N 0.022 120.401 120.400 -0.035 0.000 2.144 216 D HA -0.205 4.435 4.640 -0.000 0.000 0.200 216 D C 1.747 177.973 176.300 -0.125 0.000 0.978 216 D CA 1.211 55.189 54.000 -0.037 0.000 0.833 216 D CB -0.298 40.507 40.800 0.007 0.000 0.961 216 D HN 0.550 nan 8.370 nan 0.000 0.470 217 E N 0.178 120.277 120.200 -0.169 0.000 2.153 217 E HA -0.164 4.185 4.350 -0.000 0.000 0.194 217 E C 1.919 178.272 176.600 -0.412 0.000 0.988 217 E CA 1.460 57.728 56.400 -0.219 0.000 0.811 217 E CB 0.123 29.722 29.700 -0.169 0.000 0.746 217 E HN 0.269 nan 8.360 nan 0.000 0.466 218 T N -1.092 113.097 114.554 -0.610 0.000 2.896 218 T HA -0.073 4.277 4.350 -0.000 0.000 0.263 218 T C 1.982 176.446 174.700 -0.394 0.000 1.050 218 T CA 0.883 62.467 62.100 -0.859 0.000 1.140 218 T CB -0.152 68.097 68.868 -1.031 0.000 0.877 218 T HN 0.101 nan 8.240 nan 0.000 0.457 219 M N 1.437 120.887 119.600 -0.250 0.000 2.149 219 M HA -0.074 4.406 4.480 -0.000 0.000 0.261 219 M C 2.119 178.344 176.300 -0.124 0.000 1.064 219 M CA 1.594 56.805 55.300 -0.148 0.000 1.102 219 M CB -0.499 32.035 32.600 -0.112 0.000 1.369 219 M HN 0.330 nan 8.290 nan 0.000 0.408 220 N N 0.100 118.719 118.700 -0.136 0.000 2.173 220 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 220 N C 1.144 176.599 175.510 -0.092 0.000 1.025 220 N CA 0.987 53.978 53.050 -0.099 0.000 0.852 220 N CB -0.745 37.689 38.487 -0.089 0.000 0.998 220 N HN 0.447 nan 8.380 nan 0.000 0.427 221 N N 1.706 120.329 118.700 -0.129 0.000 2.501 221 N HA -0.043 4.697 4.740 -0.000 0.000 0.195 221 N C 1.100 176.580 175.510 -0.050 0.000 1.213 221 N CA 0.079 53.078 53.050 -0.084 0.000 0.864 221 N CB 0.170 38.603 38.487 -0.091 0.000 0.999 221 N HN 0.178 nan 8.380 nan 0.000 0.454 222 S N 0.789 116.449 115.700 -0.068 0.000 2.399 222 S HA -0.187 4.283 4.470 -0.000 0.000 0.235 222 S C 1.130 175.741 174.600 0.018 0.000 1.063 222 S CA 1.180 59.362 58.200 -0.029 0.000 1.070 222 S CB -0.212 62.968 63.200 -0.033 0.000 0.904 222 S HN 0.294 nan 8.310 nan 0.000 0.456 223 E N 1.541 121.751 120.200 0.017 0.000 2.359 223 E HA 0.228 4.578 4.350 -0.000 0.000 0.187 223 E C -0.466 176.161 176.600 0.045 0.000 1.081 223 E CA 0.057 56.477 56.400 0.033 0.000 0.929 223 E CB -0.377 29.338 29.700 0.025 0.000 1.086 223 E HN 0.598 nan 8.360 nan 0.000 0.462 224 D N 0.607 121.040 120.400 0.055 0.000 2.518 224 D HA 0.099 4.739 4.640 -0.000 0.000 0.230 224 D C 0.853 177.207 176.300 0.090 0.000 1.138 224 D CA -0.316 53.725 54.000 0.069 0.000 0.964 224 D CB 0.171 41.010 40.800 0.065 0.000 1.011 224 D HN -0.088 nan 8.370 nan 0.000 0.517 225 L N 1.949 123.221 121.223 0.082 0.000 2.261 225 L HA -0.068 4.272 4.340 -0.000 0.000 0.216 225 L C 1.372 178.292 176.870 0.084 0.000 1.114 225 L CA 0.944 55.839 54.840 0.092 0.000 0.777 225 L CB -0.537 41.576 42.059 0.090 0.000 0.910 225 L HN 0.359 nan 8.230 nan 0.000 0.440 226 N N -0.469 118.273 118.700 0.070 0.000 3.131 226 N HA 0.109 4.849 4.740 -0.000 0.000 0.312 226 N C -0.659 174.856 175.510 0.008 0.000 1.433 226 N CA 0.030 53.104 53.050 0.040 0.000 1.141 226 N CB 0.005 38.512 38.487 0.033 0.000 1.431 226 N HN 0.371 nan 8.380 nan 0.000 0.523 227 H N 0.276 119.248 119.070 -0.163 0.000 3.278 227 H HA 0.194 4.750 4.556 -0.000 0.000 0.326 227 H C -1.009 173.986 175.328 -0.555 0.000 1.113 227 H CA -0.572 55.263 56.048 -0.354 0.000 1.553 227 H CB 0.567 30.138 29.762 -0.318 0.000 1.997 227 H HN 0.044 nan 8.280 nan 0.000 0.456 228 L N 3.895 124.814 121.223 -0.507 0.000 2.418 228 L HA 0.354 4.694 4.340 -0.000 0.000 0.265 228 L C -0.843 175.563 176.870 -0.773 0.000 1.143 228 L CA -0.667 53.747 54.840 -0.710 0.000 0.809 228 L CB 0.674 42.179 42.059 -0.923 0.000 1.124 228 L HN 0.552 nan 8.230 nan 0.000 0.456 229 Y N 2.163 122.162 120.300 -0.502 0.000 2.327 229 Y HA 0.517 5.067 4.550 -0.000 0.000 0.325 229 Y C -0.172 175.532 175.900 -0.326 0.000 0.999 229 Y CA -0.438 57.468 58.100 -0.324 0.000 1.195 229 Y CB 1.572 39.899 38.460 -0.222 0.000 1.132 229 Y HN 0.352 nan 8.280 nan 0.000 0.455 230 I N 3.824 124.319 120.570 -0.126 0.000 2.354 230 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 230 I C -0.339 175.778 176.117 0.000 0.000 0.989 230 I CA -0.597 60.688 61.300 -0.026 0.000 1.188 230 I CB 1.303 39.325 38.000 0.038 0.000 1.342 230 I HN 0.582 nan 8.210 nan 0.000 0.457 231 N N 7.175 125.872 118.700 -0.005 0.000 2.664 231 N HA 0.297 5.037 4.740 -0.000 0.000 0.257 231 N C -1.349 174.184 175.510 0.038 0.000 1.108 231 N CA -0.438 52.634 53.050 0.036 0.000 0.822 231 N CB 0.795 39.292 38.487 0.017 0.000 1.199 231 N HN 0.277 nan 8.380 nan 0.000 0.529 232 F N 1.172 121.149 119.950 0.046 0.000 2.471 232 F HA 0.119 4.646 4.527 -0.000 0.000 0.365 232 F C 2.114 177.914 175.800 -0.001 0.000 1.095 232 F CA -0.137 57.900 58.000 0.061 0.000 1.174 232 F CB 1.112 40.170 39.000 0.096 0.000 1.105 232 F HN 0.316 nan 8.300 nan 0.000 0.535 233 T N -1.745 112.893 114.554 0.140 0.000 3.144 233 T HA 0.089 4.438 4.350 -0.000 0.000 0.249 233 T C 0.505 175.225 174.700 0.034 0.000 1.089 233 T CA -0.139 61.991 62.100 0.050 0.000 0.989 233 T CB -0.564 68.325 68.868 0.035 0.000 0.992 233 T HN 0.413 nan 8.240 nan 0.000 0.540 234 S N 1.861 117.594 115.700 0.055 0.000 2.586 234 S HA 0.671 5.141 4.470 -0.000 0.000 0.274 234 S C -0.512 174.041 174.600 -0.078 0.000 1.281 234 S CA -0.951 57.227 58.200 -0.037 0.000 1.035 234 S CB 1.483 64.524 63.200 -0.265 0.000 0.962 234 S HN 0.311 nan 8.310 nan 0.000 0.512 235 L N 3.150 124.338 121.223 -0.058 0.000 2.555 235 L HA 0.418 4.757 4.340 -0.000 0.000 0.264 235 L C -0.559 176.331 176.870 0.035 0.000 0.972 235 L CA -0.138 54.637 54.840 -0.109 0.000 0.876 235 L CB 1.416 43.251 42.059 -0.374 0.000 1.216 235 L HN 1.073 nan 8.230 nan 0.000 0.415 236 S N 2.825 118.608 115.700 0.138 0.000 2.541 236 S HA 0.886 5.356 4.470 -0.000 0.000 0.283 236 S C -0.088 174.655 174.600 0.239 0.000 1.196 236 S CA -0.433 57.914 58.200 0.245 0.000 1.062 236 S CB 2.469 65.841 63.200 0.286 0.000 1.009 236 S HN 0.617 nan 8.310 nan 0.000 0.502 237 S N 0.163 116.008 115.700 0.242 0.000 2.973 237 S HA 0.703 5.173 4.470 -0.000 0.000 0.317 237 S C 0.452 175.068 174.600 0.027 0.000 1.196 237 S CA -0.365 57.952 58.200 0.194 0.000 0.894 237 S CB 0.592 63.965 63.200 0.289 0.000 1.292 237 S HN 1.092 nan 8.310 nan 0.000 0.614 238 G N 1.227 110.019 108.800 -0.012 0.000 3.284 238 G HA2 0.405 4.365 3.960 -0.000 0.000 0.251 238 G HA3 0.405 4.365 3.960 -0.000 0.000 0.251 238 G C 0.988 175.584 174.900 -0.507 0.000 0.913 238 G CA 0.273 45.237 45.100 -0.225 0.000 1.947 238 G HN 0.780 nan 8.290 nan 0.000 0.635 239 G N 1.566 109.957 108.800 -0.682 0.000 2.940 239 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 239 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 239 G C 1.565 176.128 174.900 -0.562 0.000 1.322 239 G CA 2.414 47.158 45.100 -0.593 0.000 0.781 239 G HN 0.863 nan 8.290 nan 0.000 0.728 240 T N -0.791 113.334 114.554 -0.714 0.000 12.971 240 T HA -0.301 4.049 4.350 -0.000 0.000 0.419 240 T C 1.210 175.758 174.700 -0.253 0.000 1.442 240 T CA 3.091 64.994 62.100 -0.327 0.000 2.370 240 T CB -1.621 67.174 68.868 -0.121 0.000 2.822 240 T HN 1.788 nan 8.240 nan 0.000 0.691 241 A N -0.024 122.655 122.820 -0.236 0.000 2.806 241 A HA 0.619 4.939 4.320 -0.000 0.000 0.254 241 A C -0.976 176.425 177.584 -0.306 0.000 1.437 241 A CA -0.407 51.493 52.037 -0.228 0.000 0.903 241 A CB 0.054 18.993 19.000 -0.101 0.000 1.609 241 A HN 0.504 nan 8.150 nan 0.000 0.505 242 W N 1.026 122.137 121.300 -0.315 0.000 2.315 242 W HA 0.322 4.982 4.660 -0.000 0.000 0.482 242 W C 0.688 176.756 176.519 -0.751 0.000 0.955 242 W CA 1.202 58.229 57.345 -0.529 0.000 1.803 242 W CB -0.105 28.927 29.460 -0.714 0.000 1.718 242 W HN 0.762 nan 8.180 nan 0.000 0.332 243 N N -0.162 118.335 118.700 -0.339 0.000 1.890 243 N HA -0.094 4.646 4.740 -0.000 0.000 0.221 243 N C -0.214 175.154 175.510 -0.237 0.000 1.445 243 N CA 0.314 53.139 53.050 -0.375 0.000 0.703 243 N CB -0.230 38.090 38.487 -0.278 0.000 1.071 243 N HN -0.003 nan 8.380 nan 0.000 0.582 244 S N -0.188 115.419 115.700 -0.155 0.000 2.614 244 S HA 0.374 4.844 4.470 -0.000 0.000 0.265 244 S C -1.570 173.132 174.600 0.170 0.000 1.303 244 S CA -0.777 57.390 58.200 -0.055 0.000 1.000 244 S CB 1.051 64.186 63.200 -0.108 0.000 0.935 244 S HN 0.070 nan 8.310 nan 0.000 0.551 245 P HA -0.150 nan 4.420 nan 0.000 0.226 245 P C 0.781 178.355 177.300 0.457 0.000 1.146 245 P CA 0.976 64.346 63.100 0.449 0.000 0.773 245 P CB -0.111 31.859 31.700 0.450 0.000 0.772 246 Y N -0.251 120.102 120.300 0.090 0.000 2.206 246 Y HA -0.169 4.381 4.550 -0.000 0.000 0.292 246 Y C 2.615 178.489 175.900 -0.043 0.000 1.123 246 Y CA 0.889 58.815 58.100 -0.290 0.000 1.142 246 Y CB -1.215 36.932 38.460 -0.522 0.000 1.006 246 Y HN -0.198 nan 8.280 nan 0.000 0.518 247 Y N -0.389 119.892 120.300 -0.032 0.000 2.097 247 Y HA -0.357 4.193 4.550 -0.000 0.000 0.282 247 Y C 2.167 178.088 175.900 0.035 0.000 1.152 247 Y CA 2.291 60.389 58.100 -0.004 0.000 1.136 247 Y CB -1.065 37.442 38.460 0.078 0.000 0.975 247 Y HN 0.161 nan 8.280 nan 0.000 0.498 248 Y N -0.367 120.047 120.300 0.190 0.000 2.145 248 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 248 Y C 2.701 178.616 175.900 0.025 0.000 1.145 248 Y CA 1.239 59.454 58.100 0.192 0.000 1.148 248 Y CB -1.323 37.279 38.460 0.237 0.000 0.981 248 Y HN 0.234 nan 8.280 nan 0.000 0.507 249 A N -0.303 122.590 122.820 0.122 0.000 1.972 249 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 249 A C 2.335 179.553 177.584 -0.610 0.000 1.169 249 A CA 1.911 53.925 52.037 -0.037 0.000 0.635 249 A CB -1.067 18.094 19.000 0.268 0.000 0.810 249 A HN 0.490 nan 8.150 nan 0.000 0.446 250 S N -2.099 112.966 115.700 -1.058 0.000 2.547 250 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 250 S C 1.416 175.172 174.600 -1.407 0.000 0.980 250 S CA 1.125 58.142 58.200 -1.972 0.000 0.941 250 S CB -0.506 61.562 63.200 -1.886 0.000 0.763 250 S HN 0.611 nan 8.310 nan 0.000 0.532 251 Y N 0.627 120.600 120.300 -0.544 0.000 2.576 251 Y HA 0.463 5.013 4.550 -0.000 0.000 0.282 251 Y C 2.122 177.956 175.900 -0.109 0.000 1.139 251 Y CA -0.648 57.297 58.100 -0.258 0.000 1.265 251 Y CB -0.258 38.130 38.460 -0.120 0.000 1.376 251 Y HN 0.123 nan 8.280 nan 0.000 0.511 252 I N 0.556 121.189 120.570 0.104 0.000 2.454 252 I HA -0.292 3.878 4.170 -0.000 0.000 0.254 252 I C 1.435 177.526 176.117 -0.043 0.000 1.156 252 I CA 1.191 62.488 61.300 -0.005 0.000 1.433 252 I CB -0.316 37.654 38.000 -0.050 0.000 1.082 252 I HN 0.326 nan 8.210 nan 0.000 0.432 253 N N 1.003 119.647 118.700 -0.094 0.000 2.092 253 N HA -0.060 4.680 4.740 -0.000 0.000 0.189 253 N C -0.600 174.910 175.510 0.000 0.000 1.040 253 N CA 1.284 54.322 53.050 -0.021 0.000 0.845 253 N CB -1.718 36.792 38.487 0.039 0.000 1.017 253 N HN 0.175 nan 8.380 nan 0.000 0.426 254 P HA -0.124 nan 4.420 nan 0.000 0.215 254 P C 1.340 178.653 177.300 0.021 0.000 1.157 254 P CA 1.346 64.452 63.100 0.010 0.000 0.868 254 P CB 0.035 31.717 31.700 -0.030 0.000 0.788 255 E N 0.060 120.268 120.200 0.014 0.000 2.048 255 E HA -0.218 4.132 4.350 -0.000 0.000 0.202 255 E C 1.814 178.439 176.600 0.041 0.000 1.021 255 E CA 1.792 58.213 56.400 0.034 0.000 0.825 255 E CB -1.043 28.677 29.700 0.033 0.000 0.756 255 E HN 0.022 nan 8.360 nan 0.000 0.454 256 I N 0.699 121.279 120.570 0.016 0.000 2.546 256 I HA -0.094 4.076 4.170 -0.000 0.000 0.255 256 I C 2.365 178.535 176.117 0.089 0.000 1.163 256 I CA 1.147 62.471 61.300 0.040 0.000 1.457 256 I CB -1.753 36.243 38.000 -0.006 0.000 1.092 256 I HN 0.263 nan 8.210 nan 0.000 0.434 257 A N 1.382 124.236 122.820 0.056 0.000 1.858 257 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 257 A C 2.264 179.874 177.584 0.043 0.000 1.190 257 A CA 1.968 54.026 52.037 0.035 0.000 0.617 257 A CB -0.918 18.092 19.000 0.017 0.000 0.827 257 A HN 0.430 nan 8.150 nan 0.000 0.443 258 N N -1.430 117.303 118.700 0.055 0.000 2.104 258 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 258 N C 1.706 177.256 175.510 0.065 0.000 1.024 258 N CA 1.907 54.987 53.050 0.049 0.000 0.853 258 N CB -0.409 38.109 38.487 0.053 0.000 1.008 258 N HN 0.540 nan 8.380 nan 0.000 0.424 259 Y N 1.642 121.930 120.300 -0.021 0.000 2.193 259 Y HA -0.148 4.402 4.550 -0.000 0.000 0.285 259 Y C 2.226 178.107 175.900 -0.032 0.000 1.166 259 Y CA 1.584 59.668 58.100 -0.027 0.000 1.181 259 Y CB -0.276 38.165 38.460 -0.032 0.000 0.976 259 Y HN 0.098 nan 8.280 nan 0.000 0.520 260 I N -0.562 120.012 120.570 0.005 0.000 2.406 260 I HA -0.216 3.954 4.170 -0.000 0.000 0.249 260 I C 2.481 178.537 176.117 -0.101 0.000 1.122 260 I CA 1.028 62.282 61.300 -0.076 0.000 1.431 260 I CB -0.424 37.572 38.000 -0.006 0.000 1.087 260 I HN 0.073 nan 8.210 nan 0.000 0.424 261 K N 0.654 121.018 120.400 -0.061 0.000 2.009 261 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 261 K C 2.320 178.874 176.600 -0.078 0.000 1.049 261 K CA 1.518 57.772 56.287 -0.055 0.000 0.929 261 K CB 0.045 32.528 32.500 -0.029 0.000 0.714 261 K HN 0.199 nan 8.250 nan 0.000 0.440 262 Q N 0.486 120.228 119.800 -0.097 0.000 2.083 262 Q HA -0.119 4.221 4.340 -0.000 0.000 0.198 262 Q C 1.923 177.833 176.000 -0.150 0.000 0.969 262 Q CA 1.363 57.102 55.803 -0.107 0.000 0.838 262 Q CB -0.025 28.656 28.738 -0.095 0.000 0.900 262 Q HN 0.095 nan 8.270 nan 0.000 0.436 263 K N 1.054 121.307 120.400 -0.244 0.000 2.362 263 K HA -0.088 4.232 4.320 -0.000 0.000 0.200 263 K C 0.262 176.763 176.600 -0.165 0.000 1.046 263 K CA 0.289 56.421 56.287 -0.259 0.000 0.952 263 K CB -0.330 31.909 32.500 -0.435 0.000 0.753 263 K HN 0.243 nan 8.250 nan 0.000 0.466 264 N N 0.278 118.901 118.700 -0.129 0.000 2.686 264 N HA -0.138 4.602 4.740 -0.000 0.000 0.261 264 N C -2.587 172.875 175.510 -0.081 0.000 1.001 264 N CA 0.184 53.183 53.050 -0.086 0.000 0.764 264 N CB -0.191 38.257 38.487 -0.065 0.000 0.898 264 N HN 0.145 nan 8.380 nan 0.000 0.544 265 P HA 0.234 nan 4.420 nan 0.000 0.274 265 P C -0.127 177.145 177.300 -0.046 0.000 1.246 265 P CA -0.140 62.914 63.100 -0.076 0.000 0.795 265 P CB 1.162 32.810 31.700 -0.087 0.000 1.006 266 A N 0.790 123.588 122.820 -0.037 0.000 2.348 266 A HA 0.244 4.564 4.320 -0.000 0.000 0.224 266 A C 0.904 178.488 177.584 0.000 0.000 1.227 266 A CA 0.211 52.240 52.037 -0.013 0.000 0.885 266 A CB -0.337 18.658 19.000 -0.009 0.000 0.933 266 A HN 0.609 nan 8.150 nan 0.000 0.506 267 R N -1.798 118.691 120.500 -0.018 0.000 2.633 267 R HA 0.438 4.778 4.340 -0.000 0.000 0.256 267 R C -1.160 175.116 176.300 -0.039 0.000 1.131 267 R CA -0.252 55.844 56.100 -0.006 0.000 0.994 267 R CB 0.930 31.224 30.300 -0.011 0.000 1.261 267 R HN -0.094 nan 8.270 nan 0.000 0.446 268 V N 2.625 122.537 119.914 -0.004 0.000 3.548 268 V HA 0.497 4.617 4.120 -0.000 0.000 0.279 268 V C 1.085 177.187 176.094 0.013 0.000 1.446 268 V CA 0.526 62.819 62.300 -0.013 0.000 1.023 268 V CB 0.217 32.047 31.823 0.011 0.000 0.820 268 V HN 1.174 nan 8.190 nan 0.000 0.438 269 G N 0.287 109.141 108.800 0.090 0.000 2.615 269 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 269 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 269 G C -1.049 174.075 174.900 0.374 0.000 1.339 269 G CA -0.240 44.960 45.100 0.167 0.000 0.884 269 G HN 0.201 nan 8.290 nan 0.000 0.559 270 W N 0.453 121.787 121.300 0.057 0.000 2.311 270 W HA 0.562 5.222 4.660 -0.000 0.000 0.317 270 W C 0.180 176.667 176.519 -0.054 0.000 1.065 270 W CA -1.235 56.120 57.345 0.017 0.000 1.364 270 W CB 0.821 30.290 29.460 0.015 0.000 1.233 270 W HN 0.412 nan 8.180 nan 0.000 0.409 271 V N 6.742 126.744 119.914 0.148 0.000 2.304 271 V HA 0.125 4.245 4.120 -0.000 0.000 0.262 271 V C 0.178 176.259 176.094 -0.023 0.000 1.061 271 V CA -0.666 61.659 62.300 0.040 0.000 0.872 271 V CB -0.303 31.547 31.823 0.046 0.000 1.077 271 V HN 0.133 nan 8.190 nan 0.000 0.480 272 I N 5.920 126.405 120.570 -0.143 0.000 2.416 272 I HA 0.374 4.544 4.170 -0.000 0.000 0.288 272 I C 0.444 176.564 176.117 0.005 0.000 1.051 272 I CA 0.456 61.650 61.300 -0.177 0.000 1.375 272 I CB 0.993 38.633 38.000 -0.601 0.000 1.407 272 I HN 0.784 nan 8.210 nan 0.000 0.516 273 Q N 3.767 123.615 119.800 0.080 0.000 2.528 273 Q HA 0.680 5.019 4.340 -0.000 0.000 0.289 273 Q C -1.498 174.625 176.000 0.205 0.000 1.091 273 Q CA -1.100 54.794 55.803 0.151 0.000 0.797 273 Q CB 1.900 30.729 28.738 0.151 0.000 1.466 273 Q HN 0.350 nan 8.270 nan 0.000 0.436 274 D N -0.664 119.884 120.400 0.245 0.000 2.478 274 D HA 0.258 4.897 4.640 -0.000 0.000 0.263 274 D C -0.858 175.637 176.300 0.325 0.000 1.153 274 D CA -0.405 53.756 54.000 0.268 0.000 1.038 274 D CB 0.234 41.257 40.800 0.371 0.000 1.120 274 D HN 0.560 nan 8.370 nan 0.000 0.564 275 Y N -0.083 120.393 120.300 0.294 0.000 3.015 275 Y HA -0.235 4.315 4.550 -0.000 0.000 0.216 275 Y C 0.660 176.748 175.900 0.314 0.000 1.134 275 Y CA 0.178 58.477 58.100 0.331 0.000 0.783 275 Y CB -1.123 37.692 38.460 0.591 0.000 1.133 275 Y HN 0.219 nan 8.280 nan 0.000 0.422 276 I N 3.156 123.856 120.570 0.216 0.000 2.379 276 I HA 0.209 4.378 4.170 -0.000 0.000 0.290 276 I C 0.146 176.373 176.117 0.183 0.000 1.063 276 I CA -0.116 61.287 61.300 0.171 0.000 1.351 276 I CB 0.121 38.099 38.000 -0.038 0.000 1.410 276 I HN 0.662 nan 8.210 nan 0.000 0.505 277 N N 4.573 123.436 118.700 0.273 0.000 3.588 277 N HA 0.267 5.007 4.740 -0.000 0.000 0.340 277 N C -1.057 174.684 175.510 0.385 0.000 1.609 277 N CA -0.704 52.546 53.050 0.334 0.000 0.811 277 N CB 0.564 39.141 38.487 0.149 0.000 2.184 277 N HN 0.437 nan 8.380 nan 0.000 0.577 278 E N -1.133 119.236 120.200 0.283 0.000 2.812 278 E HA 0.275 4.625 4.350 -0.000 0.000 0.211 278 E C 0.068 176.704 176.600 0.059 0.000 0.986 278 E CA -0.145 56.412 56.400 0.261 0.000 1.119 278 E CB 0.616 30.520 29.700 0.341 0.000 1.046 278 E HN 0.404 nan 8.360 nan 0.000 0.474 279 K N 0.435 120.714 120.400 -0.202 0.000 2.029 279 K HA 0.004 4.323 4.320 -0.000 0.000 0.205 279 K C 0.281 176.819 176.600 -0.102 0.000 1.042 279 K CA 0.663 56.750 56.287 -0.333 0.000 0.949 279 K CB 0.010 31.997 32.500 -0.856 0.000 0.740 279 K HN 0.134 nan 8.250 nan 0.000 0.442 280 W N 3.352 124.710 121.300 0.097 0.000 2.858 280 W HA -0.023 4.636 4.660 -0.000 0.000 0.382 280 W C 1.065 177.605 176.519 0.035 0.000 1.324 280 W CA -0.907 56.457 57.345 0.031 0.000 1.444 280 W CB -0.401 29.075 29.460 0.026 0.000 1.577 280 W HN 0.149 nan 8.180 nan 0.000 0.532 281 S N 3.189 119.034 115.700 0.242 0.000 2.457 281 S HA -0.293 4.177 4.470 -0.000 0.000 0.269 281 S C -0.271 174.390 174.600 0.101 0.000 1.139 281 S CA 1.961 60.244 58.200 0.138 0.000 1.176 281 S CB -1.535 61.728 63.200 0.104 0.000 1.088 281 S HN 0.485 nan 8.310 nan 0.000 0.443 282 P HA 0.217 nan 4.420 nan 0.000 0.222 282 P C -0.211 177.087 177.300 -0.003 0.000 1.153 282 P CA 0.278 63.406 63.100 0.046 0.000 0.798 282 P CB -0.058 31.669 31.700 0.044 0.000 0.796 283 L N -1.056 120.164 121.223 -0.006 0.000 2.895 283 L HA -0.165 4.175 4.340 -0.000 0.000 0.661 283 L C 1.172 177.876 176.870 -0.277 0.000 1.020 283 L CA -0.298 54.413 54.840 -0.215 0.000 1.342 283 L CB -1.231 40.600 42.059 -0.380 0.000 1.851 283 L HN 0.083 nan 8.230 nan 0.000 0.881 284 L N 3.247 124.387 121.223 -0.138 0.000 2.017 284 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 284 L C 2.431 179.229 176.870 -0.119 0.000 1.073 284 L CA 2.709 57.514 54.840 -0.058 0.000 0.745 284 L CB -0.188 41.918 42.059 0.078 0.000 0.894 284 L HN 0.847 nan 8.230 nan 0.000 0.432 285 Y N -0.825 119.434 120.300 -0.068 0.000 2.256 285 Y HA -0.285 4.265 4.550 -0.000 0.000 0.288 285 Y C 2.545 178.290 175.900 -0.258 0.000 1.155 285 Y CA 1.406 59.400 58.100 -0.177 0.000 1.203 285 Y CB -1.114 37.209 38.460 -0.228 0.000 0.980 285 Y HN 0.270 nan 8.280 nan 0.000 0.530 286 Q N 0.432 119.910 119.800 -0.537 0.000 2.083 286 Q HA -0.158 4.182 4.340 -0.000 0.000 0.198 286 Q C 1.912 177.820 176.000 -0.152 0.000 0.969 286 Q CA 1.426 57.075 55.803 -0.256 0.000 0.838 286 Q CB 0.055 28.711 28.738 -0.136 0.000 0.900 286 Q HN 0.458 nan 8.270 nan 0.000 0.436 287 E N 0.016 120.125 120.200 -0.151 0.000 2.077 287 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 287 E C 2.154 178.696 176.600 -0.097 0.000 0.989 287 E CA 1.069 57.413 56.400 -0.092 0.000 0.800 287 E CB -0.271 29.390 29.700 -0.064 0.000 0.746 287 E HN 0.240 nan 8.360 nan 0.000 0.452 288 V N 1.587 121.435 119.914 -0.110 0.000 2.343 288 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 288 V C 2.407 178.383 176.094 -0.196 0.000 1.051 288 V CA 1.388 63.625 62.300 -0.105 0.000 1.036 288 V CB -0.443 31.337 31.823 -0.072 0.000 0.654 288 V HN 0.191 nan 8.190 nan 0.000 0.451 289 I N -0.486 119.883 120.570 -0.335 0.000 2.179 289 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 289 I C 2.746 178.691 176.117 -0.286 0.000 1.088 289 I CA 1.604 62.552 61.300 -0.587 0.000 1.357 289 I CB -0.432 37.096 38.000 -0.787 0.000 1.051 289 I HN 0.186 nan 8.210 nan 0.000 0.409 290 R N 0.804 121.214 120.500 -0.151 0.000 2.105 290 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 290 R C 2.206 178.482 176.300 -0.039 0.000 1.135 290 R CA 1.388 57.452 56.100 -0.060 0.000 0.967 290 R CB -0.487 29.791 30.300 -0.037 0.000 0.861 290 R HN 0.366 nan 8.270 nan 0.000 0.442 291 A N 1.003 123.792 122.820 -0.051 0.000 2.259 291 A HA -0.095 4.225 4.320 -0.000 0.000 0.212 291 A C 1.207 178.796 177.584 0.008 0.000 1.178 291 A CA 0.935 52.957 52.037 -0.024 0.000 0.734 291 A CB -0.311 18.673 19.000 -0.027 0.000 0.774 291 A HN 0.273 nan 8.150 nan 0.000 0.481 292 N N 0.265 118.975 118.700 0.017 0.000 2.336 292 N HA -0.052 4.688 4.740 -0.000 0.000 0.189 292 N C 1.356 176.915 175.510 0.081 0.000 1.113 292 N CA 0.793 53.890 53.050 0.079 0.000 0.858 292 N CB 0.051 38.622 38.487 0.140 0.000 0.970 292 N HN 0.782 nan 8.380 nan 0.000 0.471 293 K N 0.641 121.071 120.400 0.050 0.000 2.173 293 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 293 K C 1.636 178.265 176.600 0.049 0.000 1.046 293 K CA 1.681 57.996 56.287 0.048 0.000 0.929 293 K CB -0.430 32.085 32.500 0.026 0.000 0.720 293 K HN 0.013 nan 8.250 nan 0.000 0.453 294 S N 0.761 116.487 115.700 0.044 0.000 2.595 294 S HA 0.030 4.499 4.470 -0.000 0.000 0.235 294 S C 1.685 176.318 174.600 0.055 0.000 0.974 294 S CA 0.521 58.745 58.200 0.041 0.000 0.942 294 S CB -0.303 62.916 63.200 0.031 0.000 0.766 294 S HN 0.289 nan 8.310 nan 0.000 0.536 295 L N 0.008 121.276 121.223 0.075 0.000 2.515 295 L HA 0.408 4.748 4.340 -0.000 0.000 0.223 295 L C 0.942 177.860 176.870 0.080 0.000 1.079 295 L CA 0.059 54.950 54.840 0.086 0.000 0.857 295 L CB -0.127 42.002 42.059 0.117 0.000 1.050 295 L HN 0.263 nan 8.230 nan 0.000 0.476 296 I N 0.000 120.616 120.570 0.077 0.000 2.984 296 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 296 I CA 0.000 61.341 61.300 0.069 0.000 1.566 296 I CB 0.000 38.043 38.000 0.071 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494