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 1vga_1_B DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLFAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.289 176.300 -0.018 0.000 0.893 3 R CA 0.000 56.116 56.100 0.027 0.000 0.921 3 R CB 0.000 30.358 30.300 0.097 0.000 0.687 4 K N 2.819 123.254 120.400 0.059 0.000 2.312 4 K HA 0.196 4.501 4.320 -0.024 0.000 0.287 4 K C -0.603 176.127 176.600 0.216 0.000 1.062 4 K CA -0.313 56.017 56.287 0.073 0.000 0.934 4 K CB 0.430 33.001 32.500 0.118 0.000 1.027 4 K HN 0.349 nan 8.250 nan 0.000 0.478 5 Y N 2.942 123.285 120.300 0.070 0.000 2.550 5 Y HA 0.065 4.601 4.550 -0.024 0.000 0.343 5 Y C -0.093 175.888 175.900 0.136 0.000 1.245 5 Y CA -0.200 57.937 58.100 0.061 0.000 1.462 5 Y CB 0.250 38.702 38.460 -0.013 0.000 1.340 5 Y HN 0.449 nan 8.280 nan 0.000 0.604 6 F N 1.699 121.702 119.950 0.090 0.000 2.579 6 F HA 0.540 5.052 4.527 -0.025 0.000 0.325 6 F C -1.513 174.284 175.800 -0.006 0.000 1.162 6 F CA -1.036 56.985 58.000 0.035 0.000 0.946 6 F CB 0.954 39.983 39.000 0.048 0.000 1.211 6 F HN 0.065 nan 8.300 nan 0.000 0.447 7 V N 5.962 125.879 119.914 0.004 0.000 2.350 7 V HA 0.794 4.899 4.120 -0.024 0.000 0.285 7 V C -0.160 176.015 176.094 0.136 0.000 1.014 7 V CA -0.543 61.840 62.300 0.139 0.000 0.831 7 V CB 1.030 32.867 31.823 0.023 0.000 1.000 7 V HN 0.914 nan 8.190 nan 0.000 0.433 8 A N 4.103 127.132 122.820 0.347 0.000 2.337 8 A HA 0.936 5.242 4.320 -0.024 0.000 0.329 8 A C 0.030 177.819 177.584 0.341 0.000 1.146 8 A CA -0.454 51.788 52.037 0.342 0.000 0.800 8 A CB 1.518 20.855 19.000 0.562 0.000 1.220 8 A HN 1.213 nan 8.150 nan 0.000 0.472 9 A N 2.267 125.173 122.820 0.145 0.000 2.256 9 A HA 0.560 4.865 4.320 -0.024 0.000 0.317 9 A C -0.239 177.328 177.584 -0.028 0.000 1.318 9 A CA -0.589 51.349 52.037 -0.166 0.000 0.894 9 A CB -0.069 18.552 19.000 -0.632 0.000 1.165 9 A HN 0.736 nan 8.150 nan 0.000 0.525 10 N N 3.025 121.765 118.700 0.068 0.000 2.589 10 N HA 0.144 4.869 4.740 -0.024 0.000 0.232 10 N C 0.039 175.660 175.510 0.186 0.000 1.015 10 N CA -0.697 52.405 53.050 0.087 0.000 0.931 10 N CB 0.146 38.645 38.487 0.021 0.000 1.150 10 N HN 0.668 nan 8.380 nan 0.000 0.512 11 W N 3.438 124.753 121.300 0.026 0.000 2.825 11 W HA 0.092 4.737 4.660 -0.026 0.000 0.243 11 W C 1.077 177.591 176.519 -0.010 0.000 1.293 11 W CA -0.265 57.079 57.345 -0.003 0.000 1.403 11 W CB -0.688 28.781 29.460 0.016 0.000 1.134 11 W HN 0.534 nan 8.180 nan 0.000 0.666 12 K N -1.181 119.320 120.400 0.169 0.000 2.086 12 K HA -0.357 3.949 4.320 -0.024 0.000 0.169 12 K C 0.345 176.991 176.600 0.078 0.000 1.526 12 K CA 1.418 57.730 56.287 0.042 0.000 0.602 12 K CB -1.617 30.881 32.500 -0.003 0.000 0.605 12 K HN 0.039 nan 8.250 nan 0.000 0.921 13 C N 3.356 122.676 119.300 0.033 0.000 2.560 13 C HA 0.369 4.814 4.460 -0.024 0.000 0.506 13 C C -0.847 174.165 174.990 0.037 0.000 1.116 13 C CA -0.259 58.777 59.018 0.029 0.000 1.425 13 C CB -2.332 25.405 27.740 -0.005 0.000 1.543 13 C HN 0.440 nan 8.230 nan 0.000 0.586 14 N N 0.701 119.446 118.700 0.075 0.000 2.329 14 N HA 0.820 5.546 4.740 -0.024 0.000 0.282 14 N C -0.599 174.934 175.510 0.037 0.000 1.198 14 N CA 0.245 53.309 53.050 0.025 0.000 0.790 14 N CB 1.956 40.418 38.487 -0.043 0.000 1.579 14 N HN 0.721 nan 8.380 nan 0.000 0.475 15 G N -0.172 108.613 108.800 -0.026 0.000 2.528 15 G HA2 0.271 4.217 3.960 -0.024 0.000 0.681 15 G HA3 0.271 4.217 3.960 -0.024 0.000 0.681 15 G C -0.992 173.887 174.900 -0.036 0.000 1.340 15 G CA -0.538 44.494 45.100 -0.114 0.000 0.855 15 G HN 0.757 nan 8.290 nan 0.000 0.649 16 T N -0.690 113.753 114.554 -0.186 0.000 2.907 16 T HA 0.697 5.032 4.350 -0.024 0.000 0.290 16 T C 1.662 176.213 174.700 -0.249 0.000 1.066 16 T CA -0.359 61.658 62.100 -0.139 0.000 1.012 16 T CB 1.729 70.541 68.868 -0.093 0.000 1.184 16 T HN 0.722 nan 8.240 nan 0.000 0.522 17 L N 0.306 121.401 121.223 -0.213 0.000 2.042 17 L HA -0.103 4.223 4.340 -0.024 0.000 0.210 17 L C 2.885 179.717 176.870 -0.063 0.000 1.076 17 L CA 1.462 56.153 54.840 -0.250 0.000 0.749 17 L CB -0.500 41.363 42.059 -0.327 0.000 0.893 17 L HN 0.714 nan 8.230 nan 0.000 0.432 18 E N -0.074 120.073 120.200 -0.087 0.000 2.072 18 E HA -0.160 4.176 4.350 -0.024 0.000 0.191 18 E C 2.411 178.948 176.600 -0.106 0.000 0.985 18 E CA 1.573 57.934 56.400 -0.066 0.000 0.801 18 E CB -0.245 29.415 29.700 -0.066 0.000 0.750 18 E HN 0.553 nan 8.360 nan 0.000 0.452 19 S N 0.990 116.598 115.700 -0.154 0.000 2.382 19 S HA -0.111 4.344 4.470 -0.024 0.000 0.228 19 S C 2.030 176.451 174.600 -0.298 0.000 1.027 19 S CA 0.701 58.771 58.200 -0.217 0.000 0.991 19 S CB -0.228 62.826 63.200 -0.243 0.000 0.823 19 S HN 0.059 nan 8.310 nan 0.000 0.469 20 I N 2.373 122.769 120.570 -0.291 0.000 2.252 20 I HA -0.074 4.082 4.170 -0.024 0.000 0.245 20 I C 2.502 178.477 176.117 -0.236 0.000 1.102 20 I CA 1.238 62.345 61.300 -0.323 0.000 1.385 20 I CB -1.218 36.683 38.000 -0.165 0.000 1.064 20 I HN 0.386 nan 8.210 nan 0.000 0.414 21 K N 0.621 120.944 120.400 -0.128 0.000 2.009 21 K HA -0.141 4.164 4.320 -0.024 0.000 0.210 21 K C 2.329 178.840 176.600 -0.149 0.000 1.049 21 K CA 1.871 58.084 56.287 -0.123 0.000 0.929 21 K CB -0.227 32.251 32.500 -0.036 0.000 0.714 21 K HN 0.153 nan 8.250 nan 0.000 0.440 22 S N 1.278 116.887 115.700 -0.151 0.000 2.368 22 S HA -0.133 4.322 4.470 -0.024 0.000 0.225 22 S C 1.847 176.324 174.600 -0.206 0.000 1.030 22 S CA 1.016 59.128 58.200 -0.146 0.000 0.999 22 S CB -0.241 62.881 63.200 -0.131 0.000 0.844 22 S HN 0.162 nan 8.310 nan 0.000 0.459 23 L N 2.071 123.099 121.223 -0.325 0.000 2.027 23 L HA -0.097 4.228 4.340 -0.024 0.000 0.206 23 L C 2.642 179.122 176.870 -0.650 0.000 1.074 23 L CA 2.349 56.877 54.840 -0.520 0.000 0.745 23 L CB -1.503 40.127 42.059 -0.715 0.000 0.898 23 L HN 0.508 nan 8.230 nan 0.000 0.433 24 T N -3.357 110.920 114.554 -0.461 0.000 2.788 24 T HA -0.155 4.181 4.350 -0.024 0.000 0.268 24 T C 1.872 176.489 174.700 -0.140 0.000 1.044 24 T CA 1.302 63.207 62.100 -0.326 0.000 1.139 24 T CB -0.647 68.100 68.868 -0.203 0.000 0.867 24 T HN 0.321 nan 8.240 nan 0.000 0.454 25 N N 1.606 120.238 118.700 -0.113 0.000 2.084 25 N HA -0.044 4.681 4.740 -0.024 0.000 0.190 25 N C 2.269 177.808 175.510 0.049 0.000 1.030 25 N CA 1.542 54.579 53.050 -0.021 0.000 0.849 25 N CB -0.645 37.823 38.487 -0.032 0.000 1.012 25 N HN 0.451 nan 8.380 nan 0.000 0.423 26 S N 0.691 116.407 115.700 0.027 0.000 2.368 26 S HA -0.049 4.406 4.470 -0.024 0.000 0.225 26 S C 1.706 176.522 174.600 0.359 0.000 1.030 26 S CA 0.733 59.023 58.200 0.149 0.000 0.999 26 S CB -0.270 63.006 63.200 0.127 0.000 0.844 26 S HN 0.219 nan 8.310 nan 0.000 0.459 27 F N 2.466 122.471 119.950 0.091 0.000 2.146 27 F HA 0.015 4.527 4.527 -0.025 0.000 0.298 27 F C 2.172 178.184 175.800 0.353 0.000 1.096 27 F CA 0.314 58.405 58.000 0.151 0.000 1.275 27 F CB -1.373 37.513 39.000 -0.189 0.000 1.008 27 F HN 0.181 nan 8.300 nan 0.000 0.480 28 N N 0.590 119.562 118.700 0.452 0.000 2.443 28 N HA -0.163 4.562 4.740 -0.024 0.000 0.184 28 N C 1.276 176.971 175.510 0.308 0.000 1.037 28 N CA 0.711 54.025 53.050 0.440 0.000 0.896 28 N CB -0.832 37.804 38.487 0.249 0.000 0.959 28 N HN 0.494 nan 8.380 nan 0.000 0.442 29 N N -0.022 118.838 118.700 0.267 0.000 2.396 29 N HA -0.065 4.660 4.740 -0.024 0.000 0.180 29 N C 0.193 175.816 175.510 0.187 0.000 1.028 29 N CA -0.135 53.026 53.050 0.185 0.000 0.893 29 N CB 0.146 38.725 38.487 0.154 0.000 0.967 29 N HN 0.078 nan 8.380 nan 0.000 0.440 30 L N 1.649 123.033 121.223 0.268 0.000 2.360 30 L HA 0.117 4.442 4.340 -0.024 0.000 0.276 30 L C -0.569 176.439 176.870 0.228 0.000 1.121 30 L CA 0.030 55.015 54.840 0.242 0.000 0.845 30 L CB 0.680 42.905 42.059 0.277 0.000 1.143 30 L HN -0.067 nan 8.230 nan 0.000 0.452 31 D N 5.115 125.603 120.400 0.145 0.000 2.396 31 D HA 0.415 5.040 4.640 -0.024 0.000 0.225 31 D C -1.021 175.344 176.300 0.109 0.000 1.121 31 D CA -0.081 53.953 54.000 0.057 0.000 0.853 31 D CB 0.151 40.965 40.800 0.023 0.000 1.043 31 D HN 0.303 nan 8.370 nan 0.000 0.500 32 F N 1.035 120.918 119.950 -0.111 0.000 2.629 32 F HA 0.507 5.019 4.527 -0.025 0.000 0.316 32 F C -0.967 174.759 175.800 -0.123 0.000 1.081 32 F CA -1.378 56.553 58.000 -0.116 0.000 0.954 32 F CB 1.121 40.034 39.000 -0.145 0.000 1.337 32 F HN -0.035 nan 8.300 nan 0.000 0.474 33 D N 3.446 123.830 120.400 -0.027 0.000 2.396 33 D HA 0.316 4.942 4.640 -0.024 0.000 0.225 33 D C -1.686 174.598 176.300 -0.028 0.000 1.121 33 D CA -2.578 51.357 54.000 -0.110 0.000 0.853 33 D CB 1.668 42.452 40.800 -0.027 0.000 1.043 33 D HN 0.351 nan 8.370 nan 0.000 0.500 34 P HA -0.128 nan 4.420 nan 0.000 0.228 34 P C 0.957 178.276 177.300 0.031 0.000 1.151 34 P CA 0.622 63.712 63.100 -0.017 0.000 0.770 34 P CB 0.236 31.856 31.700 -0.132 0.000 0.786 35 S N -0.963 114.738 115.700 0.003 0.000 2.501 35 S HA 0.090 4.546 4.470 -0.024 0.000 0.220 35 S C 1.707 176.327 174.600 0.033 0.000 0.997 35 S CA 0.237 58.448 58.200 0.018 0.000 0.919 35 S CB -0.419 62.780 63.200 -0.002 0.000 0.778 35 S HN 0.173 nan 8.310 nan 0.000 0.523 36 K N -0.230 120.195 120.400 0.043 0.000 2.370 36 K HA 0.419 4.724 4.320 -0.024 0.000 0.194 36 K C -0.519 176.117 176.600 0.060 0.000 1.070 36 K CA 0.020 56.331 56.287 0.039 0.000 0.998 36 K CB 0.424 32.941 32.500 0.029 0.000 0.911 36 K HN 0.324 nan 8.250 nan 0.000 0.533 37 L N 0.969 122.254 121.223 0.103 0.000 2.482 37 L HA 0.348 4.673 4.340 -0.024 0.000 0.263 37 L C -2.122 174.800 176.870 0.086 0.000 0.957 37 L CA -0.556 54.342 54.840 0.097 0.000 0.836 37 L CB 2.116 44.217 42.059 0.071 0.000 1.324 37 L HN -0.139 nan 8.230 nan 0.000 0.406 38 D N 3.722 124.131 120.400 0.014 0.000 2.249 38 D HA 0.506 5.131 4.640 -0.024 0.000 0.246 38 D C -0.903 175.196 176.300 -0.336 0.000 1.114 38 D CA 0.123 54.045 54.000 -0.130 0.000 0.854 38 D CB 2.326 42.996 40.800 -0.217 0.000 1.132 38 D HN 0.305 nan 8.370 nan 0.000 0.461 39 V N 3.031 122.784 119.914 -0.269 0.000 2.443 39 V HA 0.285 4.391 4.120 -0.024 0.000 0.293 39 V C -0.075 175.921 176.094 -0.164 0.000 1.021 39 V CA -0.752 61.391 62.300 -0.263 0.000 0.848 39 V CB 1.966 33.577 31.823 -0.354 0.000 0.998 39 V HN 0.251 nan 8.190 nan 0.000 0.424 40 V N 5.348 125.076 119.914 -0.310 0.000 2.555 40 V HA 0.595 4.700 4.120 -0.024 0.000 0.302 40 V C -0.281 175.616 176.094 -0.328 0.000 1.038 40 V CA -0.762 61.308 62.300 -0.382 0.000 0.887 40 V CB 2.135 33.527 31.823 -0.719 0.000 0.991 40 V HN 0.544 nan 8.190 nan 0.000 0.434 41 V N 4.518 124.161 119.914 -0.453 0.000 2.417 41 V HA 0.502 4.608 4.120 -0.024 0.000 0.291 41 V C -0.869 174.789 176.094 -0.725 0.000 1.024 41 V CA -0.337 61.617 62.300 -0.577 0.000 0.861 41 V CB 1.526 32.975 31.823 -0.623 0.000 0.985 41 V HN 0.724 nan 8.190 nan 0.000 0.436 42 F N 7.029 126.716 119.950 -0.437 0.000 2.307 42 F HA 0.449 4.960 4.527 -0.027 0.000 0.369 42 F C -1.925 173.738 175.800 -0.228 0.000 1.076 42 F CA -2.173 55.698 58.000 -0.215 0.000 1.149 42 F CB 1.354 40.297 39.000 -0.095 0.000 1.410 42 F HN 0.338 nan 8.300 nan 0.000 0.481 43 P HA 0.219 nan 4.420 nan 0.000 0.281 43 P C -0.228 177.247 177.300 0.291 0.000 1.281 43 P CA -0.299 62.935 63.100 0.224 0.000 0.811 43 P CB 1.708 33.539 31.700 0.218 0.000 1.154 44 V N 1.089 121.200 119.914 0.330 0.000 2.872 44 V HA -0.076 4.029 4.120 -0.024 0.000 0.307 44 V C 2.362 178.534 176.094 0.130 0.000 1.072 44 V CA 1.039 63.422 62.300 0.138 0.000 1.148 44 V CB 0.071 31.861 31.823 -0.056 0.000 0.954 44 V HN 0.833 nan 8.190 nan 0.000 0.490 45 S N 3.907 119.647 115.700 0.067 0.000 2.378 45 S HA -0.219 4.237 4.470 -0.024 0.000 0.229 45 S C 1.644 176.302 174.600 0.097 0.000 1.052 45 S CA 1.908 60.153 58.200 0.076 0.000 1.084 45 S CB -0.992 62.213 63.200 0.008 0.000 0.950 45 S HN 1.183 nan 8.310 nan 0.000 0.440 46 V N -0.942 118.974 119.914 0.004 0.000 3.305 46 V HA 0.074 4.179 4.120 -0.024 0.000 0.269 46 V C 1.743 177.916 176.094 0.132 0.000 1.157 46 V CA 1.587 63.898 62.300 0.018 0.000 1.157 46 V CB -1.614 30.168 31.823 -0.069 0.000 0.772 46 V HN 0.667 nan 8.190 nan 0.000 0.498 47 H N -2.603 116.557 119.070 0.151 0.000 2.622 47 H HA 0.182 4.725 4.556 -0.022 0.000 0.269 47 H C 1.739 177.187 175.328 0.201 0.000 0.977 47 H CA 0.509 56.664 56.048 0.179 0.000 1.179 47 H CB 0.306 30.191 29.762 0.206 0.000 1.458 47 H HN 0.494 nan 8.280 nan 0.000 0.531 48 Y N 1.967 122.390 120.300 0.205 0.000 2.128 48 Y HA -0.306 4.232 4.550 -0.021 0.000 0.284 48 Y C 2.150 178.116 175.900 0.111 0.000 1.154 48 Y CA 2.136 60.312 58.100 0.126 0.000 1.149 48 Y CB -0.115 38.392 38.460 0.079 0.000 0.976 48 Y HN 0.156 nan 8.280 nan 0.000 0.505 49 D N -1.370 119.197 120.400 0.279 0.000 2.104 49 D HA -0.268 4.358 4.640 -0.024 0.000 0.194 49 D C 2.302 178.660 176.300 0.097 0.000 0.994 49 D CA 1.881 55.990 54.000 0.181 0.000 0.830 49 D CB -0.520 40.393 40.800 0.188 0.000 0.959 49 D HN 0.568 nan 8.370 nan 0.000 0.452 50 H N -0.924 118.165 119.070 0.032 0.000 2.319 50 H HA -0.111 4.430 4.556 -0.024 0.000 0.299 50 H C 1.669 176.970 175.328 -0.045 0.000 1.092 50 H CA 1.865 57.913 56.048 0.000 0.000 1.302 50 H CB 0.037 29.808 29.762 0.014 0.000 1.373 50 H HN 0.179 nan 8.280 nan 0.000 0.497 51 T N 0.497 115.013 114.554 -0.064 0.000 2.708 51 T HA -0.169 4.166 4.350 -0.024 0.000 0.266 51 T C 2.097 176.643 174.700 -0.257 0.000 1.037 51 T CA 1.604 63.604 62.100 -0.168 0.000 1.146 51 T CB -0.246 68.559 68.868 -0.105 0.000 0.865 51 T HN 0.236 nan 8.240 nan 0.000 0.435 52 R N 2.072 122.360 120.500 -0.353 0.000 2.096 52 R HA -0.061 4.265 4.340 -0.024 0.000 0.235 52 R C 2.222 178.433 176.300 -0.149 0.000 1.127 52 R CA 1.640 57.551 56.100 -0.316 0.000 0.968 52 R CB -0.301 29.743 30.300 -0.427 0.000 0.861 52 R HN 0.572 nan 8.270 nan 0.000 0.440 53 K N -0.298 120.031 120.400 -0.117 0.000 2.155 53 K HA -0.066 4.239 4.320 -0.024 0.000 0.203 53 K C 1.927 178.474 176.600 -0.088 0.000 1.052 53 K CA 1.408 57.654 56.287 -0.068 0.000 0.948 53 K CB -0.274 32.207 32.500 -0.031 0.000 0.728 53 K HN 0.220 nan 8.250 nan 0.000 0.448 54 L N 1.152 122.280 121.223 -0.158 0.000 2.131 54 L HA 0.083 4.409 4.340 -0.024 0.000 0.206 54 L C 1.112 177.933 176.870 -0.081 0.000 1.087 54 L CA 0.211 54.957 54.840 -0.157 0.000 0.767 54 L CB -0.168 41.721 42.059 -0.284 0.000 0.917 54 L HN 0.119 nan 8.230 nan 0.000 0.441 55 L N 0.603 121.782 121.223 -0.074 0.000 2.367 55 L HA 0.101 4.426 4.340 -0.024 0.000 0.275 55 L C 0.391 177.338 176.870 0.129 0.000 1.129 55 L CA -0.107 54.744 54.840 0.019 0.000 0.839 55 L CB 0.747 42.783 42.059 -0.037 0.000 1.133 55 L HN 0.177 nan 8.230 nan 0.000 0.453 56 Q N 0.867 120.821 119.800 0.256 0.000 2.432 56 Q HA -0.024 4.302 4.340 -0.024 0.000 0.264 56 Q C 1.341 177.439 176.000 0.163 0.000 1.035 56 Q CA 0.300 56.210 55.803 0.179 0.000 0.908 56 Q CB 0.872 29.706 28.738 0.160 0.000 1.280 56 Q HN 0.823 nan 8.270 nan 0.000 0.455 57 S N 1.520 117.251 115.700 0.051 0.000 2.440 57 S HA -0.259 4.197 4.470 -0.024 0.000 0.240 57 S C 1.446 176.030 174.600 -0.027 0.000 1.014 57 S CA 1.617 59.829 58.200 0.019 0.000 0.980 57 S CB -0.283 62.910 63.200 -0.012 0.000 0.775 57 S HN 0.714 nan 8.310 nan 0.000 0.499 58 K N 0.280 120.589 120.400 -0.152 0.000 2.211 58 K HA -0.053 4.252 4.320 -0.024 0.000 0.204 58 K C -0.166 176.304 176.600 -0.216 0.000 1.047 58 K CA 0.601 56.653 56.287 -0.391 0.000 0.935 58 K CB -0.565 31.385 32.500 -0.916 0.000 0.728 58 K HN 0.411 nan 8.250 nan 0.000 0.452 59 F N 2.439 122.452 119.950 0.106 0.000 2.410 59 F HA 0.188 4.700 4.527 -0.024 0.000 0.348 59 F C 0.592 176.416 175.800 0.041 0.000 1.106 59 F CA -0.577 57.515 58.000 0.153 0.000 1.163 59 F CB 1.426 40.504 39.000 0.130 0.000 1.129 59 F HN -0.098 nan 8.300 nan 0.000 0.516 60 S N 0.836 116.646 115.700 0.183 0.000 2.672 60 S HA 0.728 5.184 4.470 -0.024 0.000 0.276 60 S C -0.040 174.558 174.600 -0.004 0.000 1.207 60 S CA -0.741 57.528 58.200 0.116 0.000 1.002 60 S CB 1.481 64.789 63.200 0.180 0.000 0.998 60 S HN 0.704 nan 8.310 nan 0.000 0.542 61 T N -1.537 113.028 114.554 0.019 0.000 2.896 61 T HA 0.886 5.222 4.350 -0.024 0.000 0.297 61 T C -0.181 174.536 174.700 0.028 0.000 1.108 61 T CA -0.712 61.317 62.100 -0.118 0.000 1.004 61 T CB 1.823 70.597 68.868 -0.156 0.000 1.159 61 T HN 0.857 nan 8.240 nan 0.000 0.499 62 G N 0.165 108.902 108.800 -0.106 0.000 2.619 62 G HA2 0.670 4.615 3.960 -0.024 0.000 0.305 62 G HA3 0.670 4.615 3.960 -0.024 0.000 0.305 62 G C -1.474 173.640 174.900 0.358 0.000 1.330 62 G CA -0.804 44.380 45.100 0.139 0.000 0.789 62 G HN 1.235 nan 8.290 nan 0.000 0.487 63 I N -2.586 118.252 120.570 0.448 0.000 2.797 63 I HA 0.526 4.681 4.170 -0.024 0.000 0.307 63 I C 0.587 176.899 176.117 0.326 0.000 1.033 63 I CA -1.089 60.415 61.300 0.340 0.000 1.071 63 I CB 2.403 40.461 38.000 0.096 0.000 1.255 63 I HN 0.517 nan 8.210 nan 0.000 0.445 64 Q N 1.524 121.419 119.800 0.160 0.000 2.482 64 Q HA 0.102 4.428 4.340 -0.024 0.000 0.209 64 Q C -0.330 175.634 176.000 -0.060 0.000 0.961 64 Q CA 0.603 56.396 55.803 -0.017 0.000 0.945 64 Q CB -0.055 28.661 28.738 -0.036 0.000 1.012 64 Q HN 0.691 nan 8.270 nan 0.000 0.515 65 N N -1.453 117.234 118.700 -0.022 0.000 3.043 65 N HA 0.361 5.086 4.740 -0.024 0.000 0.243 65 N C -2.248 173.244 175.510 -0.030 0.000 1.347 65 N CA -0.556 52.467 53.050 -0.044 0.000 0.896 65 N CB 1.754 40.199 38.487 -0.071 0.000 1.501 65 N HN -0.120 nan 8.380 nan 0.000 0.504 66 V N 0.234 120.122 119.914 -0.042 0.000 3.147 66 V HA 0.698 4.804 4.120 -0.024 0.000 0.306 66 V C -0.594 175.465 176.094 -0.060 0.000 1.209 66 V CA -0.540 61.735 62.300 -0.041 0.000 1.023 66 V CB 2.025 33.828 31.823 -0.033 0.000 1.059 66 V HN 0.810 nan 8.190 nan 0.000 0.435 67 S N 2.171 117.839 115.700 -0.054 0.000 2.592 67 S HA 0.290 4.745 4.470 -0.024 0.000 0.271 67 S C 0.936 175.439 174.600 -0.161 0.000 1.326 67 S CA 0.344 58.497 58.200 -0.078 0.000 1.024 67 S CB 0.911 64.102 63.200 -0.016 0.000 0.921 67 S HN 0.887 nan 8.310 nan 0.000 0.527 68 K N 2.019 122.228 120.400 -0.317 0.000 2.426 68 K HA 0.138 4.443 4.320 -0.024 0.000 0.193 68 K C -0.477 175.782 176.600 -0.568 0.000 1.028 68 K CA 0.295 56.312 56.287 -0.450 0.000 1.047 68 K CB -0.040 32.108 32.500 -0.585 0.000 0.821 68 K HN 0.399 nan 8.250 nan 0.000 0.513 69 F N 1.238 121.015 119.950 -0.289 0.000 2.497 69 F HA 0.509 5.025 4.527 -0.017 0.000 0.331 69 F C 1.322 176.973 175.800 -0.248 0.000 1.060 69 F CA -0.805 56.936 58.000 -0.432 0.000 0.989 69 F CB 1.063 39.362 39.000 -1.169 0.000 1.245 69 F HN -0.012 nan 8.300 nan 0.000 0.486 70 G N -0.085 108.763 108.800 0.080 0.000 2.543 70 G HA2 0.214 4.160 3.960 -0.024 0.000 0.267 70 G HA3 0.214 4.160 3.960 -0.024 0.000 0.267 70 G C -0.669 174.330 174.900 0.167 0.000 1.406 70 G CA -1.008 44.148 45.100 0.093 0.000 1.048 70 G HN 0.667 nan 8.290 nan 0.000 0.548 71 N N -0.496 118.289 118.700 0.142 0.000 2.441 71 N HA 0.445 5.170 4.740 -0.024 0.000 0.251 71 N C 0.419 176.056 175.510 0.212 0.000 1.242 71 N CA 1.037 54.178 53.050 0.151 0.000 0.898 71 N CB 0.698 39.235 38.487 0.082 0.000 1.100 71 N HN 0.880 nan 8.380 nan 0.000 0.443 72 G N -0.471 108.433 108.800 0.172 0.000 2.350 72 G HA2 -0.059 3.887 3.960 -0.024 0.000 0.276 72 G HA3 -0.059 3.887 3.960 -0.024 0.000 0.276 72 G C -1.283 173.462 174.900 -0.258 0.000 1.313 72 G CA -0.809 44.285 45.100 -0.010 0.000 0.903 72 G HN 0.358 nan 8.290 nan 0.000 0.490 73 S N 0.921 116.239 115.700 -0.637 0.000 4.120 73 S HA 0.426 4.881 4.470 -0.024 0.000 0.215 73 S C -1.158 172.882 174.600 -0.934 0.000 1.347 73 S CA 0.143 57.974 58.200 -0.614 0.000 0.889 73 S CB -0.715 62.201 63.200 -0.474 0.000 1.585 73 S HN 0.386 nan 8.310 nan 0.000 0.447 74 Y N 0.219 120.451 120.300 -0.112 0.000 2.535 74 Y HA 0.229 4.769 4.550 -0.016 0.000 0.351 74 Y C 0.712 176.586 175.900 -0.044 0.000 1.050 74 Y CA -1.199 56.835 58.100 -0.111 0.000 1.168 74 Y CB -0.327 38.073 38.460 -0.100 0.000 1.116 74 Y HN 0.135 nan 8.280 nan 0.000 0.654 75 T N 1.414 115.983 114.554 0.024 0.000 2.891 75 T HA 0.271 4.606 4.350 -0.024 0.000 0.296 75 T C 1.300 176.025 174.700 0.043 0.000 1.025 75 T CA 1.921 64.032 62.100 0.019 0.000 1.149 75 T CB 0.227 69.089 68.868 -0.009 0.000 1.007 75 T HN 1.053 nan 8.240 nan 0.000 0.528 76 G N 2.662 111.480 108.800 0.029 0.000 2.176 76 G HA2 -0.194 3.751 3.960 -0.024 0.000 0.253 76 G HA3 -0.194 3.751 3.960 -0.024 0.000 0.253 76 G C 0.010 174.923 174.900 0.021 0.000 0.979 76 G CA -0.213 44.897 45.100 0.016 0.000 0.641 76 G HN 0.633 nan 8.290 nan 0.000 0.530 77 E N -0.355 119.882 120.200 0.061 0.000 2.250 77 E HA 0.642 4.977 4.350 -0.024 0.000 0.269 77 E C -0.200 176.427 176.600 0.045 0.000 1.018 77 E CA -0.640 55.797 56.400 0.061 0.000 0.873 77 E CB 2.157 31.933 29.700 0.127 0.000 1.134 77 E HN 0.218 nan 8.360 nan 0.000 0.403 78 V N 2.065 121.990 119.914 0.019 0.000 2.376 78 V HA 0.173 4.278 4.120 -0.024 0.000 0.287 78 V C 0.289 176.386 176.094 0.004 0.000 1.015 78 V CA -0.700 61.603 62.300 0.005 0.000 0.834 78 V CB 1.314 33.125 31.823 -0.021 0.000 1.001 78 V HN 0.718 nan 8.190 nan 0.000 0.428 79 S N 4.202 119.913 115.700 0.018 0.000 2.614 79 S HA 0.554 5.009 4.470 -0.024 0.000 0.265 79 S C 1.406 176.001 174.600 -0.008 0.000 1.303 79 S CA 0.118 58.325 58.200 0.013 0.000 1.000 79 S CB 1.741 64.965 63.200 0.040 0.000 0.935 79 S HN 1.020 nan 8.310 nan 0.000 0.551 80 A N 1.122 123.933 122.820 -0.014 0.000 1.972 80 A HA -0.047 4.259 4.320 -0.024 0.000 0.219 80 A C 1.962 179.536 177.584 -0.017 0.000 1.169 80 A CA 1.664 53.689 52.037 -0.021 0.000 0.635 80 A CB -1.084 17.902 19.000 -0.024 0.000 0.810 80 A HN 0.919 nan 8.150 nan 0.000 0.446 81 E N 0.006 120.203 120.200 -0.005 0.000 2.077 81 E HA -0.106 4.230 4.350 -0.024 0.000 0.193 81 E C 1.765 178.361 176.600 -0.007 0.000 0.989 81 E CA 1.197 57.597 56.400 -0.001 0.000 0.800 81 E CB -0.302 29.405 29.700 0.012 0.000 0.746 81 E HN 0.694 nan 8.360 nan 0.000 0.452 82 I N 0.581 121.147 120.570 -0.007 0.000 2.315 82 I HA -0.260 3.895 4.170 -0.024 0.000 0.248 82 I C 2.293 178.386 176.117 -0.040 0.000 1.117 82 I CA 0.912 62.203 61.300 -0.016 0.000 1.404 82 I CB -0.251 37.743 38.000 -0.010 0.000 1.071 82 I HN 0.125 nan 8.210 nan 0.000 0.419 83 A N 0.693 123.482 122.820 -0.051 0.000 1.902 83 A HA -0.266 4.040 4.320 -0.024 0.000 0.217 83 A C 2.385 179.928 177.584 -0.068 0.000 1.181 83 A CA 1.889 53.875 52.037 -0.085 0.000 0.623 83 A CB -0.509 18.447 19.000 -0.074 0.000 0.818 83 A HN 0.353 nan 8.150 nan 0.000 0.443 84 K N -0.333 120.042 120.400 -0.042 0.000 2.057 84 K HA -0.241 4.065 4.320 -0.024 0.000 0.207 84 K C 1.731 178.317 176.600 -0.023 0.000 1.049 84 K CA 1.890 58.159 56.287 -0.031 0.000 0.931 84 K CB -0.282 32.205 32.500 -0.022 0.000 0.714 84 K HN 0.426 nan 8.250 nan 0.000 0.440 85 D N 0.361 120.750 120.400 -0.019 0.000 2.178 85 D HA -0.138 4.488 4.640 -0.024 0.000 0.201 85 D C 1.576 177.872 176.300 -0.007 0.000 0.980 85 D CA 0.940 54.934 54.000 -0.009 0.000 0.842 85 D CB 0.098 40.894 40.800 -0.006 0.000 0.948 85 D HN 0.264 nan 8.370 nan 0.000 0.472 86 L N -0.310 120.899 121.223 -0.023 0.000 2.591 86 L HA 0.218 4.544 4.340 -0.024 0.000 0.228 86 L C 0.188 177.060 176.870 0.004 0.000 1.133 86 L CA 0.116 54.947 54.840 -0.016 0.000 0.880 86 L CB -0.547 41.472 42.059 -0.066 0.000 1.033 86 L HN 0.096 nan 8.230 nan 0.000 0.450 87 N N 0.112 118.810 118.700 -0.004 0.000 2.747 87 N HA -0.190 4.536 4.740 -0.024 0.000 0.249 87 N C -0.107 175.420 175.510 0.028 0.000 1.107 87 N CA -0.017 53.041 53.050 0.014 0.000 0.707 87 N CB -1.044 37.467 38.487 0.040 0.000 1.054 87 N HN 0.281 nan 8.380 nan 0.000 0.555 88 I N 0.957 121.504 120.570 -0.038 0.000 2.452 88 I HA -0.024 4.131 4.170 -0.024 0.000 0.287 88 I C 1.712 177.820 176.117 -0.016 0.000 1.079 88 I CA 0.323 61.590 61.300 -0.055 0.000 1.387 88 I CB 1.068 38.905 38.000 -0.272 0.000 1.404 88 I HN 0.253 nan 8.210 nan 0.000 0.522 89 E N 5.683 125.896 120.200 0.023 0.000 2.086 89 E HA -0.063 4.272 4.350 -0.024 0.000 0.190 89 E C -0.419 176.032 176.600 -0.249 0.000 0.975 89 E CA 0.929 57.246 56.400 -0.138 0.000 0.813 89 E CB 0.381 29.973 29.700 -0.180 0.000 0.768 89 E HN 0.546 nan 8.360 nan 0.000 0.457 90 Y N -0.596 119.779 120.300 0.125 0.000 2.562 90 Y HA 0.438 4.973 4.550 -0.025 0.000 0.343 90 Y C -0.424 175.670 175.900 0.324 0.000 1.025 90 Y CA -1.161 57.087 58.100 0.246 0.000 1.082 90 Y CB 2.134 40.822 38.460 0.379 0.000 1.264 90 Y HN -0.156 nan 8.280 nan 0.000 0.478 91 V N -0.009 120.198 119.914 0.488 0.000 2.888 91 V HA 0.626 4.731 4.120 -0.024 0.000 0.309 91 V C -0.950 175.226 176.094 0.135 0.000 1.114 91 V CA -1.138 61.337 62.300 0.291 0.000 0.940 91 V CB 1.835 33.725 31.823 0.113 0.000 1.021 91 V HN 0.679 nan 8.190 nan 0.000 0.426 92 I N 4.767 125.297 120.570 -0.066 0.000 2.385 92 I HA 0.536 4.692 4.170 -0.024 0.000 0.294 92 I C -0.799 175.253 176.117 -0.109 0.000 0.988 92 I CA -0.536 60.633 61.300 -0.218 0.000 1.265 92 I CB 1.649 39.404 38.000 -0.408 0.000 1.388 92 I HN 0.449 nan 8.210 nan 0.000 0.480 93 I N 4.234 124.741 120.570 -0.105 0.000 2.582 93 I HA 0.358 4.513 4.170 -0.024 0.000 0.292 93 I C 0.849 176.921 176.117 -0.076 0.000 1.066 93 I CA -0.616 60.628 61.300 -0.093 0.000 1.053 93 I CB 1.088 39.006 38.000 -0.136 0.000 1.241 93 I HN 0.870 nan 8.210 nan 0.000 0.421 94 G N 3.671 112.454 108.800 -0.028 0.000 2.143 94 G HA2 -0.251 3.695 3.960 -0.024 0.000 0.248 94 G HA3 -0.251 3.695 3.960 -0.024 0.000 0.248 94 G C 0.544 175.466 174.900 0.038 0.000 0.991 94 G CA 0.317 45.425 45.100 0.013 0.000 0.689 94 G HN 0.878 nan 8.290 nan 0.000 0.522 95 H N 0.209 119.249 119.070 -0.050 0.000 3.064 95 H HA 0.105 4.647 4.556 -0.024 0.000 0.329 95 H C 1.897 177.204 175.328 -0.035 0.000 1.020 95 H CA 0.835 56.850 56.048 -0.054 0.000 1.402 95 H CB 0.028 29.717 29.762 -0.121 0.000 1.379 95 H HN 0.521 nan 8.280 nan 0.000 0.594 96 F N 3.490 123.243 119.950 -0.329 0.000 2.287 96 F HA -0.148 4.366 4.527 -0.022 0.000 0.301 96 F C 1.721 177.508 175.800 -0.021 0.000 1.069 96 F CA 1.244 59.148 58.000 -0.160 0.000 1.372 96 F CB -0.344 38.508 39.000 -0.247 0.000 1.056 96 F HN 0.531 nan 8.300 nan 0.000 0.523 97 E N 0.350 120.185 120.200 -0.607 0.000 2.208 97 E HA -0.087 4.248 4.350 -0.024 0.000 0.193 97 E C 2.186 178.781 176.600 -0.007 0.000 0.988 97 E CA 0.723 56.867 56.400 -0.426 0.000 0.828 97 E CB -0.090 29.444 29.700 -0.276 0.000 0.763 97 E HN 0.489 nan 8.360 nan 0.000 0.478 98 R N 0.202 120.773 120.500 0.118 0.000 2.161 98 R HA 0.077 4.402 4.340 -0.024 0.000 0.213 98 R C 2.109 178.507 176.300 0.163 0.000 1.055 98 R CA 0.459 56.737 56.100 0.296 0.000 0.996 98 R CB 0.009 30.435 30.300 0.209 0.000 0.901 98 R HN 0.065 nan 8.270 nan 0.000 0.456 99 R N 0.727 121.260 120.500 0.055 0.000 2.115 99 R HA -0.043 4.282 4.340 -0.024 0.000 0.226 99 R C 2.205 178.453 176.300 -0.087 0.000 1.100 99 R CA 0.940 57.053 56.100 0.022 0.000 0.980 99 R CB -0.021 30.308 30.300 0.048 0.000 0.875 99 R HN 0.098 nan 8.270 nan 0.000 0.445 100 K N 0.047 120.330 120.400 -0.196 0.000 2.021 100 K HA -0.103 4.202 4.320 -0.024 0.000 0.205 100 K C 1.197 177.467 176.600 -0.551 0.000 1.047 100 K CA 1.276 57.318 56.287 -0.409 0.000 0.943 100 K CB 0.094 32.221 32.500 -0.623 0.000 0.725 100 K HN 0.086 nan 8.250 nan 0.000 0.439 101 Y N -1.212 118.861 120.300 -0.378 0.000 2.509 101 Y HA 0.139 4.674 4.550 -0.025 0.000 0.270 101 Y C 0.654 175.966 175.900 -0.980 0.000 1.103 101 Y CA 0.135 57.784 58.100 -0.750 0.000 1.278 101 Y CB 0.448 38.269 38.460 -1.065 0.000 1.087 101 Y HN -0.031 nan 8.280 nan 0.000 0.542 102 F N -1.226 118.779 119.950 0.091 0.000 2.855 102 F HA 0.311 4.826 4.527 -0.019 0.000 0.317 102 F C -0.153 175.790 175.800 0.238 0.000 1.169 102 F CA -1.225 56.881 58.000 0.176 0.000 1.299 102 F CB -1.061 38.021 39.000 0.137 0.000 0.962 102 F HN 0.029 nan 8.300 nan 0.000 0.506 103 H N -0.654 118.477 119.070 0.101 0.000 2.731 103 H HA -0.267 4.275 4.556 -0.024 0.000 0.305 103 H C 0.607 175.987 175.328 0.086 0.000 1.132 103 H CA 0.685 56.780 56.048 0.077 0.000 1.148 103 H CB -1.553 28.255 29.762 0.076 0.000 1.379 103 H HN 0.555 nan 8.280 nan 0.000 0.398 104 E N 1.478 121.784 120.200 0.177 0.000 2.344 104 E HA 0.231 4.567 4.350 -0.024 0.000 0.270 104 E C 0.754 177.409 176.600 0.092 0.000 1.021 104 E CA 0.293 56.770 56.400 0.127 0.000 0.887 104 E CB 0.689 30.456 29.700 0.112 0.000 0.997 104 E HN 0.452 nan 8.360 nan 0.000 0.429 105 T N 1.047 115.646 114.554 0.074 0.000 2.937 105 T HA 0.204 4.539 4.350 -0.024 0.000 0.283 105 T C 0.687 175.423 174.700 0.059 0.000 1.012 105 T CA -0.799 61.339 62.100 0.064 0.000 0.997 105 T CB 1.184 70.087 68.868 0.057 0.000 1.136 105 T HN 0.335 nan 8.240 nan 0.000 0.551 106 D N 0.039 120.479 120.400 0.066 0.000 2.144 106 D HA -0.090 4.535 4.640 -0.024 0.000 0.199 106 D C 1.814 178.155 176.300 0.068 0.000 0.984 106 D CA 1.336 55.386 54.000 0.084 0.000 0.834 106 D CB -0.127 40.717 40.800 0.073 0.000 0.955 106 D HN 0.781 nan 8.370 nan 0.000 0.465 107 E N 1.030 121.253 120.200 0.039 0.000 2.150 107 E HA -0.138 4.197 4.350 -0.024 0.000 0.193 107 E C 1.347 177.939 176.600 -0.012 0.000 0.985 107 E CA 1.062 57.472 56.400 0.016 0.000 0.814 107 E CB -0.018 29.686 29.700 0.007 0.000 0.752 107 E HN 0.104 nan 8.360 nan 0.000 0.466 108 D N -0.497 119.892 120.400 -0.017 0.000 2.117 108 D HA -0.121 4.505 4.640 -0.024 0.000 0.197 108 D C 1.980 178.244 176.300 -0.059 0.000 0.987 108 D CA 1.186 55.149 54.000 -0.061 0.000 0.829 108 D CB -0.216 40.562 40.800 -0.036 0.000 0.961 108 D HN 0.123 nan 8.370 nan 0.000 0.460 109 V N 1.136 121.040 119.914 -0.016 0.000 2.343 109 V HA -0.238 3.868 4.120 -0.024 0.000 0.247 109 V C 2.589 178.659 176.094 -0.040 0.000 1.051 109 V CA 1.639 63.918 62.300 -0.035 0.000 1.036 109 V CB -0.435 31.392 31.823 0.006 0.000 0.654 109 V HN 0.150 nan 8.190 nan 0.000 0.451 110 R N 0.184 120.702 120.500 0.030 0.000 2.070 110 R HA -0.216 4.109 4.340 -0.024 0.000 0.233 110 R C 2.308 178.600 176.300 -0.014 0.000 1.137 110 R CA 2.204 58.337 56.100 0.056 0.000 0.945 110 R CB -0.281 30.062 30.300 0.071 0.000 0.845 110 R HN 0.604 nan 8.270 nan 0.000 0.430 111 E N 0.066 120.234 120.200 -0.054 0.000 2.153 111 E HA -0.186 4.149 4.350 -0.024 0.000 0.194 111 E C 2.035 178.566 176.600 -0.116 0.000 0.988 111 E CA 1.369 57.710 56.400 -0.098 0.000 0.811 111 E CB 0.106 29.710 29.700 -0.160 0.000 0.746 111 E HN 0.364 nan 8.360 nan 0.000 0.466 112 K N 0.281 120.609 120.400 -0.121 0.000 2.103 112 K HA -0.116 4.190 4.320 -0.024 0.000 0.204 112 K C 2.165 178.709 176.600 -0.094 0.000 1.052 112 K CA 0.583 56.800 56.287 -0.118 0.000 0.945 112 K CB -0.090 32.341 32.500 -0.115 0.000 0.722 112 K HN 0.041 nan 8.250 nan 0.000 0.443 113 L N 1.837 123.003 121.223 -0.095 0.000 2.017 113 L HA -0.196 4.130 4.340 -0.024 0.000 0.208 113 L C 2.458 179.294 176.870 -0.057 0.000 1.073 113 L CA 1.735 56.520 54.840 -0.092 0.000 0.745 113 L CB -0.552 41.439 42.059 -0.113 0.000 0.894 113 L HN 0.170 nan 8.230 nan 0.000 0.432 114 Q N -0.755 119.019 119.800 -0.043 0.000 2.061 114 Q HA -0.227 4.099 4.340 -0.024 0.000 0.204 114 Q C 2.134 178.112 176.000 -0.036 0.000 0.984 114 Q CA 2.050 57.834 55.803 -0.031 0.000 0.846 114 Q CB -0.247 28.477 28.738 -0.024 0.000 0.902 114 Q HN 0.656 nan 8.270 nan 0.000 0.421 115 A N -0.144 122.646 122.820 -0.050 0.000 1.902 115 A HA -0.171 4.134 4.320 -0.024 0.000 0.217 115 A C 2.244 179.806 177.584 -0.037 0.000 1.181 115 A CA 1.769 53.779 52.037 -0.045 0.000 0.623 115 A CB -0.646 18.316 19.000 -0.064 0.000 0.818 115 A HN 0.435 nan 8.150 nan 0.000 0.443 116 S N -0.233 115.442 115.700 -0.043 0.000 2.348 116 S HA -0.115 4.341 4.470 -0.024 0.000 0.221 116 S C 1.780 176.361 174.600 -0.032 0.000 1.033 116 S CA 1.496 59.675 58.200 -0.035 0.000 1.010 116 S CB -0.408 62.771 63.200 -0.036 0.000 0.891 116 S HN 0.353 nan 8.310 nan 0.000 0.442 117 L N 1.995 123.197 121.223 -0.035 0.000 2.083 117 L HA -0.029 4.296 4.340 -0.024 0.000 0.209 117 L C 2.295 179.150 176.870 -0.024 0.000 1.083 117 L CA 1.624 56.444 54.840 -0.033 0.000 0.752 117 L CB -0.816 41.221 42.059 -0.037 0.000 0.899 117 L HN 0.273 nan 8.230 nan 0.000 0.433 118 K N -0.500 119.887 120.400 -0.021 0.000 2.147 118 K HA -0.139 4.167 4.320 -0.024 0.000 0.205 118 K C 1.010 177.602 176.600 -0.012 0.000 1.049 118 K CA 1.263 57.542 56.287 -0.013 0.000 0.936 118 K CB 0.013 32.507 32.500 -0.010 0.000 0.722 118 K HN 0.380 nan 8.250 nan 0.000 0.446 119 N N 1.374 120.064 118.700 -0.017 0.000 2.279 119 N HA 0.021 4.747 4.740 -0.024 0.000 0.226 119 N C -0.861 174.635 175.510 -0.022 0.000 1.126 119 N CA 0.125 53.165 53.050 -0.016 0.000 0.846 119 N CB 0.394 38.871 38.487 -0.016 0.000 1.050 119 N HN 0.205 nan 8.380 nan 0.000 0.502 120 N N 0.245 118.930 118.700 -0.024 0.000 2.725 120 N HA -0.170 4.555 4.740 -0.024 0.000 0.249 120 N C -0.961 174.521 175.510 -0.048 0.000 1.103 120 N CA 0.597 53.628 53.050 -0.031 0.000 0.707 120 N CB -1.334 37.138 38.487 -0.026 0.000 1.043 120 N HN 0.360 nan 8.380 nan 0.000 0.553 121 L N -0.291 120.904 121.223 -0.046 0.000 2.360 121 L HA 0.394 4.720 4.340 -0.024 0.000 0.271 121 L C 0.788 177.623 176.870 -0.058 0.000 1.057 121 L CA -0.681 54.124 54.840 -0.058 0.000 0.803 121 L CB 1.179 43.221 42.059 -0.028 0.000 1.207 121 L HN 0.019 nan 8.230 nan 0.000 0.445 122 K N 1.538 121.879 120.400 -0.100 0.000 2.156 122 K HA 0.681 4.987 4.320 -0.024 0.000 0.271 122 K C -0.676 176.014 176.600 0.150 0.000 0.995 122 K CA -0.495 55.776 56.287 -0.027 0.000 0.890 122 K CB 1.887 34.261 32.500 -0.210 0.000 1.073 122 K HN 0.665 nan 8.250 nan 0.000 0.454 123 A N 2.245 125.142 122.820 0.127 0.000 2.342 123 A HA 0.479 4.784 4.320 -0.024 0.000 0.323 123 A C -0.743 176.875 177.584 0.057 0.000 1.125 123 A CA -0.726 51.367 52.037 0.094 0.000 0.785 123 A CB 1.163 20.149 19.000 -0.024 0.000 1.221 123 A HN 0.441 nan 8.150 nan 0.000 0.463 124 V N 3.682 123.615 119.914 0.033 0.000 2.294 124 V HA 0.273 4.379 4.120 -0.024 0.000 0.272 124 V C -0.312 175.703 176.094 -0.131 0.000 1.027 124 V CA -0.364 61.887 62.300 -0.082 0.000 0.823 124 V CB 0.912 32.680 31.823 -0.092 0.000 1.030 124 V HN 0.606 nan 8.190 nan 0.000 0.457 125 V N 4.384 124.207 119.914 -0.152 0.000 2.383 125 V HA 0.343 4.449 4.120 -0.024 0.000 0.275 125 V C 0.279 176.312 176.094 -0.102 0.000 1.036 125 V CA -0.419 61.761 62.300 -0.200 0.000 0.889 125 V CB 1.123 32.661 31.823 -0.475 0.000 0.985 125 V HN 0.900 nan 8.190 nan 0.000 0.459 126 C N 5.861 125.099 119.300 -0.104 0.000 2.365 126 C HA 0.968 5.413 4.460 -0.024 0.000 0.349 126 C C -0.141 174.867 174.990 0.029 0.000 1.191 126 C CA -0.720 58.188 59.018 -0.182 0.000 2.114 126 C CB 0.254 27.878 27.740 -0.194 0.000 2.367 126 C HN 0.901 nan 8.230 nan 0.000 0.530 127 F N -1.097 118.867 119.950 0.023 0.000 2.858 127 F HA 0.878 5.390 4.527 -0.025 0.000 0.319 127 F C -0.251 175.586 175.800 0.063 0.000 1.166 127 F CA -0.358 57.688 58.000 0.077 0.000 0.899 127 F CB 1.021 40.124 39.000 0.172 0.000 1.332 127 F HN 1.085 nan 8.300 nan 0.000 0.461 128 G N 0.450 109.462 108.800 0.352 0.000 2.358 128 G HA2 0.447 4.393 3.960 -0.024 0.000 0.303 128 G HA3 0.447 4.393 3.960 -0.024 0.000 0.303 128 G C -2.242 172.776 174.900 0.196 0.000 1.537 128 G CA -0.679 44.572 45.100 0.251 0.000 0.928 128 G HN 1.027 nan 8.290 nan 0.000 0.656 129 E N 0.298 120.643 120.200 0.242 0.000 2.283 129 E HA 0.658 4.993 4.350 -0.024 0.000 0.267 129 E C 0.653 177.321 176.600 0.113 0.000 1.045 129 E CA 0.000 56.497 56.400 0.161 0.000 0.884 129 E CB 1.506 31.303 29.700 0.162 0.000 1.106 129 E HN 0.947 nan 8.360 nan 0.000 0.408 130 S N 1.784 117.528 115.700 0.073 0.000 2.655 130 S HA 0.098 4.554 4.470 -0.024 0.000 0.265 130 S C 1.205 175.861 174.600 0.094 0.000 1.240 130 S CA -0.481 57.751 58.200 0.053 0.000 0.986 130 S CB 0.656 63.871 63.200 0.026 0.000 0.985 130 S HN 0.570 nan 8.310 nan 0.000 0.562 131 L N 0.781 122.062 121.223 0.097 0.000 2.017 131 L HA -0.001 4.324 4.340 -0.024 0.000 0.208 131 L C 2.596 179.493 176.870 0.045 0.000 1.073 131 L CA 2.312 57.225 54.840 0.122 0.000 0.745 131 L CB -1.181 40.942 42.059 0.107 0.000 0.894 131 L HN 1.010 nan 8.230 nan 0.000 0.432 132 E N -1.036 119.182 120.200 0.030 0.000 2.077 132 E HA -0.280 4.055 4.350 -0.024 0.000 0.193 132 E C 2.096 178.697 176.600 0.001 0.000 0.989 132 E CA 1.467 57.874 56.400 0.012 0.000 0.800 132 E CB -0.127 29.579 29.700 0.011 0.000 0.746 132 E HN 0.695 nan 8.360 nan 0.000 0.452 133 Q N -0.061 119.744 119.800 0.009 0.000 2.124 133 Q HA -0.165 4.161 4.340 -0.024 0.000 0.202 133 Q C 2.307 178.294 176.000 -0.021 0.000 0.977 133 Q CA 1.259 57.064 55.803 0.004 0.000 0.850 133 Q CB -0.150 28.602 28.738 0.023 0.000 0.901 133 Q HN 0.163 nan 8.270 nan 0.000 0.429 134 R N 1.053 121.526 120.500 -0.044 0.000 2.090 134 R HA -0.128 4.198 4.340 -0.024 0.000 0.228 134 R C 1.645 177.873 176.300 -0.120 0.000 1.110 134 R CA 1.216 57.238 56.100 -0.129 0.000 0.973 134 R CB 0.159 30.272 30.300 -0.310 0.000 0.869 134 R HN 0.295 nan 8.270 nan 0.000 0.440 135 E N -0.139 120.012 120.200 -0.080 0.000 2.268 135 E HA -0.152 4.183 4.350 -0.024 0.000 0.195 135 E C 1.540 178.115 176.600 -0.042 0.000 0.995 135 E CA 0.554 56.919 56.400 -0.058 0.000 0.836 135 E CB 0.169 29.851 29.700 -0.030 0.000 0.763 135 E HN 0.313 nan 8.360 nan 0.000 0.491 136 Q N 0.349 120.128 119.800 -0.035 0.000 2.403 136 Q HA 0.035 4.360 4.340 -0.024 0.000 0.203 136 Q C -0.101 175.881 176.000 -0.030 0.000 0.932 136 Q CA 0.048 55.836 55.803 -0.025 0.000 0.945 136 Q CB 0.273 29.002 28.738 -0.016 0.000 1.045 136 Q HN 0.262 nan 8.270 nan 0.000 0.511 137 N N 0.862 119.536 118.700 -0.044 0.000 2.747 137 N HA -0.178 4.547 4.740 -0.024 0.000 0.249 137 N C -0.282 175.207 175.510 -0.034 0.000 1.107 137 N CA 0.782 53.804 53.050 -0.045 0.000 0.707 137 N CB -0.897 37.568 38.487 -0.037 0.000 1.054 137 N HN 0.367 nan 8.380 nan 0.000 0.555 138 K N -0.467 119.916 120.400 -0.028 0.000 2.514 138 K HA 0.175 4.480 4.320 -0.024 0.000 0.207 138 K C 1.276 177.872 176.600 -0.007 0.000 1.035 138 K CA -0.030 56.247 56.287 -0.016 0.000 1.113 138 K CB 0.458 32.952 32.500 -0.009 0.000 0.846 138 K HN 0.100 nan 8.250 nan 0.000 0.491 139 T N 2.037 116.584 114.554 -0.013 0.000 2.607 139 T HA -0.166 4.170 4.350 -0.024 0.000 0.267 139 T C 1.722 176.430 174.700 0.014 0.000 1.049 139 T CA 1.226 63.334 62.100 0.013 0.000 1.162 139 T CB -0.020 68.845 68.868 -0.005 0.000 0.863 139 T HN 0.128 nan 8.240 nan 0.000 0.424 140 I N 1.241 121.802 120.570 -0.015 0.000 2.286 140 I HA -0.093 4.062 4.170 -0.024 0.000 0.248 140 I C 2.532 178.632 176.117 -0.029 0.000 1.115 140 I CA 1.190 62.473 61.300 -0.028 0.000 1.392 140 I CB -1.250 36.728 38.000 -0.036 0.000 1.065 140 I HN 0.443 nan 8.210 nan 0.000 0.418 141 E N 1.133 121.319 120.200 -0.023 0.000 2.051 141 E HA -0.176 4.160 4.350 -0.024 0.000 0.192 141 E C 2.345 178.933 176.600 -0.022 0.000 0.991 141 E CA 1.616 58.001 56.400 -0.025 0.000 0.799 141 E CB 0.201 29.890 29.700 -0.019 0.000 0.748 141 E HN 0.236 nan 8.360 nan 0.000 0.449 142 V N 1.740 121.654 119.914 0.001 0.000 2.295 142 V HA -0.274 3.831 4.120 -0.024 0.000 0.246 142 V C 2.487 178.589 176.094 0.014 0.000 1.049 142 V CA 1.364 63.676 62.300 0.019 0.000 1.024 142 V CB -0.446 31.409 31.823 0.054 0.000 0.648 142 V HN 0.375 nan 8.190 nan 0.000 0.447 143 I N 0.430 121.017 120.570 0.028 0.000 2.208 143 I HA -0.220 3.935 4.170 -0.024 0.000 0.245 143 I C 2.557 178.580 176.117 -0.158 0.000 1.097 143 I CA 2.032 63.330 61.300 -0.003 0.000 1.363 143 I CB -1.803 36.221 38.000 0.041 0.000 1.051 143 I HN 0.353 nan 8.210 nan 0.000 0.413 144 T N 0.731 115.211 114.554 -0.123 0.000 2.720 144 T HA -0.231 4.105 4.350 -0.024 0.000 0.268 144 T C 1.970 176.564 174.700 -0.177 0.000 1.037 144 T CA 1.654 63.660 62.100 -0.156 0.000 1.144 144 T CB -0.155 68.650 68.868 -0.104 0.000 0.864 144 T HN 0.338 nan 8.240 nan 0.000 0.444 145 K N 0.766 121.093 120.400 -0.123 0.000 2.097 145 K HA -0.077 4.228 4.320 -0.024 0.000 0.205 145 K C 2.392 178.909 176.600 -0.137 0.000 1.050 145 K CA 1.070 57.291 56.287 -0.109 0.000 0.938 145 K CB -0.040 32.427 32.500 -0.056 0.000 0.718 145 K HN 0.378 nan 8.250 nan 0.000 0.442 146 Q N 0.095 119.815 119.800 -0.134 0.000 2.079 146 Q HA -0.116 4.210 4.340 -0.024 0.000 0.200 146 Q C 2.125 177.941 176.000 -0.307 0.000 0.974 146 Q CA 1.507 57.248 55.803 -0.104 0.000 0.840 146 Q CB 0.104 28.845 28.738 0.004 0.000 0.898 146 Q HN 0.160 nan 8.270 nan 0.000 0.430 147 V N 1.351 120.909 119.914 -0.594 0.000 2.379 147 V HA -0.207 3.898 4.120 -0.024 0.000 0.245 147 V C 1.884 177.393 176.094 -0.975 0.000 1.044 147 V CA 1.589 63.279 62.300 -1.018 0.000 1.036 147 V CB -0.366 30.980 31.823 -0.794 0.000 0.664 147 V HN 0.274 nan 8.190 nan 0.000 0.453 148 K N 0.516 120.604 120.400 -0.521 0.000 2.442 148 K HA -0.002 4.303 4.320 -0.024 0.000 0.198 148 K C 2.074 178.491 176.600 -0.304 0.000 1.042 148 K CA 1.042 57.113 56.287 -0.360 0.000 0.958 148 K CB -0.252 32.120 32.500 -0.214 0.000 0.766 148 K HN 0.483 nan 8.250 nan 0.000 0.474 149 A N 0.980 123.615 122.820 -0.308 0.000 2.066 149 A HA -0.101 4.204 4.320 -0.024 0.000 0.218 149 A C 1.582 179.150 177.584 -0.027 0.000 1.157 149 A CA 1.062 53.033 52.037 -0.110 0.000 0.670 149 A CB -0.318 18.687 19.000 0.008 0.000 0.804 149 A HN 0.485 nan 8.150 nan 0.000 0.453 150 F N -4.977 114.938 119.950 -0.058 0.000 2.912 150 F HA 0.328 4.841 4.527 -0.023 0.000 0.357 150 F C 1.189 176.959 175.800 -0.051 0.000 1.003 150 F CA 0.062 58.033 58.000 -0.049 0.000 1.132 150 F CB -0.190 38.785 39.000 -0.041 0.000 1.055 150 F HN -0.122 nan 8.300 nan 0.000 0.572 151 V N 3.273 122.896 119.914 -0.485 0.000 2.453 151 V HA -0.297 3.808 4.120 -0.024 0.000 0.252 151 V C 2.212 178.296 176.094 -0.017 0.000 1.068 151 V CA 2.943 65.121 62.300 -0.202 0.000 1.070 151 V CB -0.601 31.039 31.823 -0.305 0.000 0.664 151 V HN 0.642 nan 8.190 nan 0.000 0.461 152 D N -0.846 119.538 120.400 -0.026 0.000 2.310 152 D HA -0.178 4.447 4.640 -0.024 0.000 0.212 152 D C 1.874 178.191 176.300 0.028 0.000 0.965 152 D CA 0.972 54.981 54.000 0.016 0.000 0.879 152 D CB -0.274 40.526 40.800 -0.001 0.000 0.921 152 D HN 0.517 nan 8.370 nan 0.000 0.510 153 L N 0.303 121.547 121.223 0.035 0.000 2.395 153 L HA 0.032 4.357 4.340 -0.024 0.000 0.218 153 L C 0.809 177.660 176.870 -0.032 0.000 1.130 153 L CA -0.004 54.848 54.840 0.020 0.000 0.826 153 L CB -0.121 41.964 42.059 0.043 0.000 0.941 153 L HN -0.047 nan 8.230 nan 0.000 0.451 154 I N 1.699 122.216 120.570 -0.089 0.000 2.581 154 I HA -0.068 4.088 4.170 -0.024 0.000 0.285 154 I C 0.795 176.736 176.117 -0.292 0.000 1.129 154 I CA 0.427 61.530 61.300 -0.328 0.000 1.397 154 I CB 0.285 37.842 38.000 -0.740 0.000 1.399 154 I HN 0.209 nan 8.210 nan 0.000 0.537 155 D N 4.571 124.848 120.400 -0.204 0.000 2.566 155 D HA -0.045 4.581 4.640 -0.024 0.000 0.253 155 D C 0.674 176.997 176.300 0.037 0.000 0.992 155 D CA 0.144 54.129 54.000 -0.025 0.000 0.940 155 D CB 0.007 40.806 40.800 -0.001 0.000 1.095 155 D HN 0.380 nan 8.370 nan 0.000 0.480 156 N N -0.023 118.651 118.700 -0.043 0.000 2.437 156 N HA 0.085 4.811 4.740 -0.024 0.000 0.259 156 N C -0.973 174.530 175.510 -0.011 0.000 0.983 156 N CA -0.490 52.596 53.050 0.061 0.000 0.937 156 N CB 0.657 39.168 38.487 0.040 0.000 1.122 156 N HN -0.024 nan 8.380 nan 0.000 0.499 157 F N 1.291 121.270 119.950 0.048 0.000 2.795 157 F HA 0.138 4.651 4.527 -0.023 0.000 0.303 157 F C 1.266 177.105 175.800 0.065 0.000 1.186 157 F CA 0.016 58.049 58.000 0.056 0.000 1.415 157 F CB 0.312 39.342 39.000 0.049 0.000 1.106 157 F HN 0.422 nan 8.300 nan 0.000 0.558 158 D N -1.195 119.305 120.400 0.168 0.000 2.388 158 D HA 0.020 4.646 4.640 -0.024 0.000 0.208 158 D C 1.326 177.702 176.300 0.127 0.000 1.035 158 D CA 0.502 54.592 54.000 0.150 0.000 0.875 158 D CB -0.158 40.724 40.800 0.137 0.000 0.984 158 D HN 0.342 nan 8.370 nan 0.000 0.508 159 N N -0.106 118.637 118.700 0.071 0.000 2.412 159 N HA 0.041 4.767 4.740 -0.024 0.000 0.184 159 N C -0.305 175.226 175.510 0.035 0.000 1.101 159 N CA 0.077 53.158 53.050 0.052 0.000 0.881 159 N CB 1.396 39.885 38.487 0.004 0.000 0.969 159 N HN -0.129 nan 8.380 nan 0.000 0.459 160 V N 1.849 121.759 119.914 -0.006 0.000 2.531 160 V HA 0.398 4.504 4.120 -0.024 0.000 0.301 160 V C -0.787 175.296 176.094 -0.018 0.000 1.034 160 V CA -0.729 61.553 62.300 -0.029 0.000 0.865 160 V CB 1.865 33.631 31.823 -0.094 0.000 0.995 160 V HN -0.034 nan 8.190 nan 0.000 0.424 161 I N 5.400 125.929 120.570 -0.068 0.000 2.406 161 I HA 0.463 4.618 4.170 -0.024 0.000 0.290 161 I C -0.160 175.899 176.117 -0.097 0.000 0.999 161 I CA -0.123 61.080 61.300 -0.160 0.000 1.124 161 I CB 1.689 39.377 38.000 -0.519 0.000 1.289 161 I HN 0.362 nan 8.210 nan 0.000 0.441 162 L N 6.011 127.230 121.223 -0.007 0.000 2.357 162 L HA 0.696 5.022 4.340 -0.024 0.000 0.273 162 L C -0.658 176.156 176.870 -0.092 0.000 1.080 162 L CA -0.951 53.940 54.840 0.085 0.000 0.803 162 L CB 1.384 43.624 42.059 0.303 0.000 1.174 162 L HN 0.231 nan 8.230 nan 0.000 0.443 163 V N 2.009 121.757 119.914 -0.277 0.000 2.524 163 V HA 0.204 4.309 4.120 -0.024 0.000 0.297 163 V C -1.048 174.626 176.094 -0.700 0.000 1.035 163 V CA -0.659 61.425 62.300 -0.359 0.000 0.867 163 V CB 1.650 33.313 31.823 -0.266 0.000 1.004 163 V HN 0.464 nan 8.190 nan 0.000 0.426 164 Y N 4.068 124.004 120.300 -0.605 0.000 2.350 164 Y HA 0.519 5.054 4.550 -0.024 0.000 0.340 164 Y C 0.266 175.936 175.900 -0.383 0.000 1.006 164 Y CA -0.774 56.987 58.100 -0.565 0.000 1.166 164 Y CB 1.065 39.362 38.460 -0.272 0.000 1.168 164 Y HN 0.701 nan 8.280 nan 0.000 0.502 165 E N 8.922 128.550 120.200 -0.954 0.000 2.149 165 E HA 0.225 4.560 4.350 -0.024 0.000 0.255 165 E C -2.616 173.401 176.600 -0.972 0.000 0.888 165 E CA -2.290 53.574 56.400 -0.893 0.000 0.742 165 E CB 1.069 30.413 29.700 -0.593 0.000 1.164 165 E HN 0.460 nan 8.360 nan 0.000 0.422 166 P HA 0.034 nan 4.420 nan 0.000 0.256 166 P C 0.719 177.714 177.300 -0.509 0.000 1.688 166 P CA 0.035 62.821 63.100 -0.522 0.000 1.162 166 P CB 0.148 31.674 31.700 -0.290 0.000 1.870 167 L N 1.888 122.877 121.223 -0.390 0.000 2.137 167 L HA -0.215 4.111 4.340 -0.024 0.000 0.213 167 L C 2.387 179.090 176.870 -0.278 0.000 1.085 167 L CA 1.639 56.213 54.840 -0.444 0.000 0.760 167 L CB -1.271 40.593 42.059 -0.326 0.000 0.893 167 L HN 0.227 nan 8.230 nan 0.000 0.434 168 F N 0.435 120.292 119.950 -0.155 0.000 2.269 168 F HA 0.009 4.521 4.527 -0.024 0.000 0.301 168 F C 1.962 177.716 175.800 -0.076 0.000 1.082 168 F CA 0.799 58.748 58.000 -0.084 0.000 1.360 168 F CB -0.671 38.311 39.000 -0.030 0.000 1.041 168 F HN -0.061 nan 8.300 nan 0.000 0.512 169 A N 0.623 122.784 122.820 -1.099 0.000 2.465 169 A HA 0.395 4.701 4.320 -0.024 0.000 0.255 169 A C 0.320 177.641 177.584 -0.438 0.000 1.274 169 A CA -0.311 51.257 52.037 -0.782 0.000 0.920 169 A CB -0.518 17.879 19.000 -1.004 0.000 1.033 169 A HN 0.232 nan 8.150 nan 0.000 0.516 170 I N 0.645 120.973 120.570 -0.403 0.000 2.330 170 I HA 0.394 4.549 4.170 -0.024 0.000 0.286 170 I C 1.204 177.220 176.117 -0.167 0.000 1.025 170 I CA 0.125 61.240 61.300 -0.307 0.000 1.197 170 I CB -0.208 37.488 38.000 -0.506 0.000 1.358 170 I HN 0.378 nan 8.210 nan 0.000 0.467 171 G N 4.807 113.554 108.800 -0.088 0.000 2.305 171 G HA2 -0.284 3.662 3.960 -0.024 0.000 0.287 171 G HA3 -0.284 3.662 3.960 -0.024 0.000 0.287 171 G C 0.588 175.470 174.900 -0.030 0.000 1.036 171 G CA 0.856 45.939 45.100 -0.028 0.000 0.887 171 G HN 0.837 nan 8.290 nan 0.000 0.505 172 T N -4.335 110.189 114.554 -0.049 0.000 3.111 172 T HA 0.517 4.853 4.350 -0.024 0.000 0.284 172 T C 2.160 176.854 174.700 -0.009 0.000 0.983 172 T CA 1.415 63.500 62.100 -0.024 0.000 0.900 172 T CB 0.647 69.501 68.868 -0.024 0.000 1.132 172 T HN 2.094 nan 8.240 nan 0.000 0.531 173 G N 2.118 110.908 108.800 -0.016 0.000 2.396 173 G HA2 -0.306 3.639 3.960 -0.024 0.000 0.242 173 G HA3 -0.306 3.639 3.960 -0.024 0.000 0.242 173 G C 0.192 175.090 174.900 -0.002 0.000 1.069 173 G CA 0.433 45.530 45.100 -0.004 0.000 0.633 173 G HN 0.716 nan 8.290 nan 0.000 0.517 174 K N 1.274 121.675 120.400 0.001 0.000 2.180 174 K HA 0.514 4.820 4.320 -0.024 0.000 0.251 174 K C 0.553 177.132 176.600 -0.035 0.000 1.014 174 K CA 0.745 57.048 56.287 0.026 0.000 0.913 174 K CB 0.693 33.257 32.500 0.107 0.000 1.008 174 K HN 0.462 nan 8.250 nan 0.000 0.490 175 T N -2.129 112.428 114.554 0.006 0.000 2.893 175 T HA 0.617 4.952 4.350 -0.024 0.000 0.293 175 T C -1.089 173.625 174.700 0.023 0.000 1.027 175 T CA -1.014 61.068 62.100 -0.031 0.000 0.988 175 T CB 1.701 70.571 68.868 0.004 0.000 1.043 175 T HN 0.513 nan 8.240 nan 0.000 0.461 176 A N 3.049 125.851 122.820 -0.029 0.000 2.260 176 A HA 0.692 4.997 4.320 -0.024 0.000 0.314 176 A C 0.783 178.428 177.584 0.103 0.000 1.257 176 A CA -0.555 51.557 52.037 0.125 0.000 0.871 176 A CB 0.091 19.151 19.000 0.100 0.000 1.166 176 A HN 1.273 nan 8.150 nan 0.000 0.522 177 T N 0.960 115.582 114.554 0.115 0.000 2.913 177 T HA 0.439 4.775 4.350 -0.024 0.000 0.287 177 T C -1.918 172.764 174.700 -0.030 0.000 1.008 177 T CA -1.510 60.608 62.100 0.030 0.000 1.067 177 T CB 1.011 69.903 68.868 0.041 0.000 0.996 177 T HN 0.261 nan 8.240 nan 0.000 0.513 178 P HA -0.099 nan 4.420 nan 0.000 0.216 178 P C 1.310 178.555 177.300 -0.092 0.000 1.153 178 P CA 1.042 64.052 63.100 -0.151 0.000 0.858 178 P CB 0.097 31.727 31.700 -0.116 0.000 0.789 179 E N -0.455 119.722 120.200 -0.039 0.000 2.051 179 E HA -0.199 4.136 4.350 -0.024 0.000 0.192 179 E C 2.158 178.765 176.600 0.011 0.000 0.991 179 E CA 1.326 57.717 56.400 -0.015 0.000 0.799 179 E CB -0.899 28.800 29.700 -0.002 0.000 0.748 179 E HN 0.386 nan 8.360 nan 0.000 0.449 180 Q N -0.168 119.660 119.800 0.047 0.000 2.084 180 Q HA -0.123 4.202 4.340 -0.024 0.000 0.202 180 Q C 2.200 178.280 176.000 0.134 0.000 0.978 180 Q CA 1.424 57.286 55.803 0.098 0.000 0.844 180 Q CB -0.246 28.595 28.738 0.171 0.000 0.898 180 Q HN 0.297 nan 8.270 nan 0.000 0.426 181 A N 1.017 123.911 122.820 0.124 0.000 1.877 181 A HA -0.268 4.037 4.320 -0.024 0.000 0.216 181 A C 2.096 179.720 177.584 0.066 0.000 1.186 181 A CA 1.706 53.849 52.037 0.176 0.000 0.620 181 A CB -0.589 18.358 19.000 -0.089 0.000 0.822 181 A HN 0.278 nan 8.150 nan 0.000 0.443 182 Q N 0.259 120.030 119.800 -0.049 0.000 2.135 182 Q HA -0.105 4.220 4.340 -0.024 0.000 0.204 182 Q C 1.783 177.801 176.000 0.031 0.000 0.981 182 Q CA 1.854 57.629 55.803 -0.046 0.000 0.856 182 Q CB -0.654 28.051 28.738 -0.055 0.000 0.902 182 Q HN 0.656 nan 8.270 nan 0.000 0.425 183 L N -0.836 120.404 121.223 0.028 0.000 2.046 183 L HA -0.158 4.167 4.340 -0.024 0.000 0.208 183 L C 2.300 179.179 176.870 0.015 0.000 1.077 183 L CA 1.038 55.891 54.840 0.021 0.000 0.747 183 L CB -0.515 41.551 42.059 0.013 0.000 0.896 183 L HN 0.128 nan 8.230 nan 0.000 0.432 184 V N -1.011 118.907 119.914 0.007 0.000 2.307 184 V HA -0.284 3.821 4.120 -0.024 0.000 0.245 184 V C 2.398 178.465 176.094 -0.044 0.000 1.045 184 V CA 1.595 63.827 62.300 -0.113 0.000 1.024 184 V CB -0.808 30.758 31.823 -0.428 0.000 0.651 184 V HN 0.460 nan 8.190 nan 0.000 0.449 185 H N 0.127 119.148 119.070 -0.082 0.000 2.352 185 H HA -0.219 4.322 4.556 -0.024 0.000 0.299 185 H C 2.454 177.788 175.328 0.010 0.000 1.097 185 H CA 1.967 58.017 56.048 0.002 0.000 1.311 185 H CB 0.134 29.928 29.762 0.053 0.000 1.377 185 H HN 0.359 nan 8.280 nan 0.000 0.504 186 K N 0.854 121.329 120.400 0.125 0.000 2.097 186 K HA -0.180 4.125 4.320 -0.024 0.000 0.206 186 K C 2.134 178.751 176.600 0.028 0.000 1.049 186 K CA 1.466 57.792 56.287 0.065 0.000 0.933 186 K CB 0.190 32.715 32.500 0.042 0.000 0.717 186 K HN 0.051 nan 8.250 nan 0.000 0.442 187 E N 0.929 121.133 120.200 0.006 0.000 2.107 187 E HA -0.080 4.255 4.350 -0.024 0.000 0.191 187 E C 1.740 178.325 176.600 -0.025 0.000 0.982 187 E CA 1.054 57.442 56.400 -0.019 0.000 0.809 187 E CB -0.083 29.594 29.700 -0.038 0.000 0.756 187 E HN 0.358 nan 8.360 nan 0.000 0.459 188 I N 0.075 120.632 120.570 -0.022 0.000 2.226 188 I HA -0.259 3.896 4.170 -0.024 0.000 0.245 188 I C 2.666 178.787 176.117 0.008 0.000 1.100 188 I CA 1.212 62.505 61.300 -0.012 0.000 1.374 188 I CB -0.249 37.771 38.000 0.033 0.000 1.057 188 I HN 0.075 nan 8.210 nan 0.000 0.413 189 R N 1.203 121.720 120.500 0.029 0.000 2.115 189 R HA -0.189 4.137 4.340 -0.024 0.000 0.230 189 R C 2.320 178.625 176.300 0.009 0.000 1.111 189 R CA 1.320 57.442 56.100 0.037 0.000 0.976 189 R CB -0.048 30.284 30.300 0.054 0.000 0.870 189 R HN 0.227 nan 8.270 nan 0.000 0.445 190 K N 0.527 120.926 120.400 -0.003 0.000 2.097 190 K HA -0.095 4.210 4.320 -0.024 0.000 0.205 190 K C 1.943 178.525 176.600 -0.030 0.000 1.050 190 K CA 1.282 57.559 56.287 -0.016 0.000 0.938 190 K CB -0.029 32.460 32.500 -0.018 0.000 0.718 190 K HN 0.174 nan 8.250 nan 0.000 0.442 191 I N 0.720 121.266 120.570 -0.039 0.000 2.226 191 I HA -0.260 3.895 4.170 -0.024 0.000 0.245 191 I C 2.109 178.194 176.117 -0.053 0.000 1.100 191 I CA 0.923 62.186 61.300 -0.062 0.000 1.374 191 I CB -0.131 37.810 38.000 -0.098 0.000 1.057 191 I HN -0.001 nan 8.210 nan 0.000 0.413 192 V N 0.973 120.872 119.914 -0.026 0.000 2.427 192 V HA -0.267 3.839 4.120 -0.024 0.000 0.248 192 V C 2.498 178.579 176.094 -0.022 0.000 1.051 192 V CA 1.770 64.075 62.300 0.009 0.000 1.048 192 V CB -0.674 31.194 31.823 0.075 0.000 0.666 192 V HN 0.424 nan 8.190 nan 0.000 0.456 193 K N 0.173 120.552 120.400 -0.035 0.000 2.025 193 K HA -0.199 4.106 4.320 -0.024 0.000 0.207 193 K C 1.618 178.188 176.600 -0.050 0.000 1.049 193 K CA 1.865 58.120 56.287 -0.053 0.000 0.933 193 K CB -0.146 32.329 32.500 -0.041 0.000 0.714 193 K HN 0.404 nan 8.250 nan 0.000 0.438 194 D N -0.337 120.038 120.400 -0.042 0.000 2.347 194 D HA -0.063 4.562 4.640 -0.024 0.000 0.213 194 D C 1.487 177.763 176.300 -0.040 0.000 0.985 194 D CA 1.300 55.276 54.000 -0.040 0.000 0.879 194 D CB 0.478 41.255 40.800 -0.039 0.000 0.919 194 D HN 0.487 nan 8.370 nan 0.000 0.526 195 T N -3.741 110.789 114.554 -0.039 0.000 2.990 195 T HA 0.111 4.446 4.350 -0.024 0.000 0.249 195 T C 1.891 176.585 174.700 -0.010 0.000 1.039 195 T CA 0.006 62.086 62.100 -0.035 0.000 1.036 195 T CB -0.070 68.764 68.868 -0.055 0.000 0.994 195 T HN 0.085 nan 8.240 nan 0.000 0.489 196 C N 0.391 119.685 119.300 -0.010 0.000 2.756 196 C HA 0.803 5.248 4.460 -0.024 0.000 0.318 196 C C 1.287 176.230 174.990 -0.077 0.000 1.888 196 C CA 0.332 59.350 59.018 -0.001 0.000 2.168 196 C CB 0.446 28.222 27.740 0.060 0.000 1.758 196 C HN 0.861 nan 8.230 nan 0.000 0.722 197 G N -0.286 108.432 108.800 -0.136 0.000 2.377 197 G HA2 0.328 4.274 3.960 -0.024 0.000 0.297 197 G HA3 0.328 4.274 3.960 -0.024 0.000 0.297 197 G C -0.293 174.514 174.900 -0.156 0.000 1.547 197 G CA 0.151 45.166 45.100 -0.141 0.000 0.833 197 G HN 0.215 nan 8.290 nan 0.000 0.583 198 E N -0.223 119.910 120.200 -0.111 0.000 2.072 198 E HA -0.085 4.250 4.350 -0.024 0.000 0.191 198 E C 2.111 178.644 176.600 -0.111 0.000 0.985 198 E CA 1.274 57.619 56.400 -0.092 0.000 0.801 198 E CB 0.019 29.683 29.700 -0.060 0.000 0.750 198 E HN 0.305 nan 8.360 nan 0.000 0.452 199 K N 0.433 120.757 120.400 -0.126 0.000 2.097 199 K HA -0.142 4.164 4.320 -0.024 0.000 0.205 199 K C 2.128 178.610 176.600 -0.197 0.000 1.050 199 K CA 1.357 57.570 56.287 -0.123 0.000 0.938 199 K CB -0.059 32.380 32.500 -0.102 0.000 0.718 199 K HN 0.080 nan 8.250 nan 0.000 0.442 200 Q N -0.422 119.154 119.800 -0.374 0.000 2.079 200 Q HA 0.014 4.339 4.340 -0.024 0.000 0.200 200 Q C 2.020 177.761 176.000 -0.432 0.000 0.974 200 Q CA 1.678 57.025 55.803 -0.760 0.000 0.840 200 Q CB -0.366 27.407 28.738 -1.607 0.000 0.898 200 Q HN 0.336 nan 8.270 nan 0.000 0.430 201 A N 0.976 123.645 122.820 -0.251 0.000 1.930 201 A HA -0.171 4.134 4.320 -0.024 0.000 0.217 201 A C 1.711 179.286 177.584 -0.014 0.000 1.175 201 A CA 1.459 53.452 52.037 -0.074 0.000 0.627 201 A CB -0.426 18.541 19.000 -0.055 0.000 0.815 201 A HN 0.300 nan 8.150 nan 0.000 0.443 202 N N 0.091 118.769 118.700 -0.036 0.000 2.396 202 N HA -0.144 4.581 4.740 -0.024 0.000 0.180 202 N C 1.840 177.367 175.510 0.028 0.000 1.028 202 N CA 1.543 54.593 53.050 0.000 0.000 0.893 202 N CB -0.259 38.219 38.487 -0.014 0.000 0.967 202 N HN 0.918 nan 8.380 nan 0.000 0.440 203 Q N -0.192 119.626 119.800 0.029 0.000 2.391 203 Q HA 0.176 4.502 4.340 -0.024 0.000 0.211 203 Q C 0.887 176.971 176.000 0.139 0.000 0.908 203 Q CA -0.029 55.820 55.803 0.078 0.000 0.920 203 Q CB 0.391 29.176 28.738 0.077 0.000 1.056 203 Q HN 0.217 nan 8.270 nan 0.000 0.523 204 I N 2.708 123.384 120.570 0.176 0.000 2.588 204 I HA 0.092 4.248 4.170 -0.024 0.000 0.283 204 I C -0.467 175.742 176.117 0.154 0.000 1.119 204 I CA -0.509 60.923 61.300 0.220 0.000 1.419 204 I CB 0.643 38.839 38.000 0.326 0.000 1.394 204 I HN 0.129 nan 8.210 nan 0.000 0.562 205 R N 7.328 127.900 120.500 0.120 0.000 2.390 205 R HA 0.462 4.788 4.340 -0.024 0.000 0.291 205 R C -0.941 175.397 176.300 0.064 0.000 1.070 205 R CA -0.171 55.984 56.100 0.092 0.000 1.014 205 R CB 0.597 30.926 30.300 0.048 0.000 1.007 205 R HN 0.432 nan 8.270 nan 0.000 0.466 206 I N 5.170 125.797 120.570 0.096 0.000 2.420 206 I HA 0.266 4.421 4.170 -0.024 0.000 0.282 206 I C -0.390 175.815 176.117 0.146 0.000 1.019 206 I CA -0.544 60.803 61.300 0.078 0.000 1.130 206 I CB 0.736 38.783 38.000 0.078 0.000 1.262 206 I HN 0.440 nan 8.210 nan 0.000 0.454 207 L N 5.243 126.510 121.223 0.075 0.000 2.379 207 L HA 0.398 4.723 4.340 -0.024 0.000 0.269 207 L C -0.476 176.597 176.870 0.339 0.000 1.084 207 L CA -0.994 53.935 54.840 0.148 0.000 0.802 207 L CB 0.893 42.981 42.059 0.047 0.000 1.175 207 L HN 0.389 nan 8.230 nan 0.000 0.448 208 Y N 0.375 120.848 120.300 0.287 0.000 2.350 208 Y HA 0.441 4.977 4.550 -0.023 0.000 0.340 208 Y C 0.748 176.773 175.900 0.209 0.000 1.006 208 Y CA -0.707 57.595 58.100 0.338 0.000 1.166 208 Y CB 1.554 40.175 38.460 0.270 0.000 1.168 208 Y HN 0.585 nan 8.280 nan 0.000 0.502 209 G N 4.032 112.522 108.800 -0.517 0.000 3.690 209 G HA2 0.311 4.256 3.960 -0.024 0.000 0.283 209 G HA3 0.311 4.256 3.960 -0.024 0.000 0.283 209 G C 0.494 174.983 174.900 -0.687 0.000 1.057 209 G CA 0.132 44.960 45.100 -0.453 0.000 0.821 209 G HN 1.003 nan 8.290 nan 0.000 0.526 210 G N 0.341 108.315 108.800 -1.377 0.000 2.494 210 G HA2 0.381 4.327 3.960 -0.024 0.000 0.270 210 G HA3 0.381 4.327 3.960 -0.024 0.000 0.270 210 G C 0.126 174.838 174.900 -0.313 0.000 1.423 210 G CA -0.255 44.325 45.100 -0.868 0.000 1.055 210 G HN 0.189 nan 8.290 nan 0.000 0.536 211 S N -0.696 114.957 115.700 -0.078 0.000 2.481 211 S HA 0.346 4.801 4.470 -0.024 0.000 0.282 211 S C -0.170 174.486 174.600 0.093 0.000 1.243 211 S CA -0.257 57.946 58.200 0.005 0.000 1.078 211 S CB 0.801 63.995 63.200 -0.010 0.000 0.916 211 S HN 0.406 nan 8.310 nan 0.000 0.495 212 V N 5.134 125.068 119.914 0.033 0.000 2.487 212 V HA 0.541 4.646 4.120 -0.024 0.000 0.298 212 V C -0.277 175.773 176.094 -0.074 0.000 1.028 212 V CA -0.879 61.391 62.300 -0.049 0.000 0.860 212 V CB 1.539 33.257 31.823 -0.175 0.000 0.991 212 V HN 0.997 nan 8.190 nan 0.000 0.427 213 N N 1.275 119.916 118.700 -0.098 0.000 2.902 213 N HA 0.349 5.075 4.740 -0.024 0.000 0.268 213 N C 0.795 176.250 175.510 -0.093 0.000 1.450 213 N CA -0.174 52.840 53.050 -0.060 0.000 0.819 213 N CB 0.940 39.414 38.487 -0.022 0.000 1.540 213 N HN 0.417 nan 8.380 nan 0.000 0.545 214 T N -3.649 110.873 114.554 -0.053 0.000 2.881 214 T HA -0.149 4.187 4.350 -0.024 0.000 0.270 214 T C 1.120 175.790 174.700 -0.050 0.000 1.068 214 T CA 1.519 63.585 62.100 -0.056 0.000 1.131 214 T CB -0.348 68.506 68.868 -0.024 0.000 0.871 214 T HN 0.679 nan 8.240 nan 0.000 0.479 215 E N 2.071 122.247 120.200 -0.040 0.000 2.216 215 E HA -0.095 4.240 4.350 -0.024 0.000 0.192 215 E C 1.614 178.191 176.600 -0.038 0.000 0.988 215 E CA 1.082 57.464 56.400 -0.031 0.000 0.834 215 E CB 0.070 29.758 29.700 -0.020 0.000 0.772 215 E HN 0.769 nan 8.360 nan 0.000 0.479 216 N N -0.734 117.932 118.700 -0.056 0.000 2.159 216 N HA -0.056 4.669 4.740 -0.024 0.000 0.217 216 N C 1.637 177.099 175.510 -0.080 0.000 1.223 216 N CA 0.511 53.526 53.050 -0.059 0.000 0.896 216 N CB -0.726 37.730 38.487 -0.052 0.000 1.064 216 N HN 0.247 nan 8.380 nan 0.000 0.518 217 C N -0.964 118.256 119.300 -0.132 0.000 2.413 217 C HA 0.067 4.513 4.460 -0.024 0.000 0.277 217 C C 2.468 177.485 174.990 0.046 0.000 1.265 217 C CA 0.747 59.653 59.018 -0.186 0.000 1.752 217 C CB -1.393 26.133 27.740 -0.357 0.000 1.998 217 C HN 0.367 nan 8.230 nan 0.000 0.489 218 S N 2.245 117.954 115.700 0.017 0.000 2.368 218 S HA -0.147 4.309 4.470 -0.024 0.000 0.225 218 S C 2.232 176.850 174.600 0.030 0.000 1.030 218 S CA 1.907 60.131 58.200 0.040 0.000 0.999 218 S CB -0.573 62.636 63.200 0.015 0.000 0.844 218 S HN 0.959 nan 8.310 nan 0.000 0.459 219 S N 1.593 117.294 115.700 0.001 0.000 2.419 219 S HA 0.040 4.495 4.470 -0.024 0.000 0.233 219 S C 1.744 176.323 174.600 -0.036 0.000 1.016 219 S CA 0.710 58.898 58.200 -0.019 0.000 0.974 219 S CB -0.529 62.651 63.200 -0.034 0.000 0.786 219 S HN 0.387 nan 8.310 nan 0.000 0.492 220 L N -0.042 121.176 121.223 -0.010 0.000 2.084 220 L HA 0.192 4.518 4.340 -0.024 0.000 0.202 220 L C 2.521 179.370 176.870 -0.035 0.000 1.074 220 L CA 0.752 55.571 54.840 -0.035 0.000 0.757 220 L CB -0.486 41.614 42.059 0.068 0.000 0.918 220 L HN 0.268 nan 8.230 nan 0.000 0.444 221 I N 0.116 120.716 120.570 0.050 0.000 2.530 221 I HA -0.304 3.851 4.170 -0.024 0.000 0.257 221 I C 2.504 178.549 176.117 -0.120 0.000 1.179 221 I CA 1.386 62.569 61.300 -0.195 0.000 1.440 221 I CB -0.403 37.494 38.000 -0.171 0.000 1.087 221 I HN 0.335 nan 8.210 nan 0.000 0.440 222 Q N 0.090 119.872 119.800 -0.031 0.000 2.224 222 Q HA -0.154 4.171 4.340 -0.024 0.000 0.203 222 Q C 0.442 176.437 176.000 -0.009 0.000 0.970 222 Q CA 0.605 56.410 55.803 0.003 0.000 0.865 222 Q CB 0.023 28.764 28.738 0.005 0.000 0.922 222 Q HN 0.452 nan 8.270 nan 0.000 0.445 223 Q N 1.314 121.081 119.800 -0.055 0.000 2.300 223 Q HA -0.060 4.265 4.340 -0.024 0.000 0.280 223 Q C 0.663 176.648 176.000 -0.024 0.000 1.033 223 Q CA 0.288 56.056 55.803 -0.058 0.000 0.903 223 Q CB 0.980 29.645 28.738 -0.121 0.000 1.195 223 Q HN 0.300 nan 8.270 nan 0.000 0.386 224 E N 1.932 122.137 120.200 0.008 0.000 2.171 224 E HA -0.189 4.146 4.350 -0.024 0.000 0.197 224 E C 0.034 176.671 176.600 0.061 0.000 0.997 224 E CA 1.145 57.570 56.400 0.042 0.000 0.810 224 E CB 0.404 30.124 29.700 0.034 0.000 0.738 224 E HN 0.536 nan 8.360 nan 0.000 0.467 225 D N -0.563 119.865 120.400 0.047 0.000 2.363 225 D HA 0.123 4.748 4.640 -0.024 0.000 0.214 225 D C 0.196 176.588 176.300 0.154 0.000 1.093 225 D CA -0.050 54.015 54.000 0.108 0.000 0.837 225 D CB 0.838 41.717 40.800 0.132 0.000 0.948 225 D HN 0.150 nan 8.370 nan 0.000 0.507 226 I N 1.752 122.316 120.570 -0.010 0.000 2.312 226 I HA 0.096 4.252 4.170 -0.024 0.000 0.290 226 I C 0.336 176.369 176.117 -0.140 0.000 1.008 226 I CA -0.285 60.949 61.300 -0.110 0.000 1.226 226 I CB 1.421 39.210 38.000 -0.352 0.000 1.371 226 I HN -0.299 nan 8.210 nan 0.000 0.468 227 D N 5.634 125.989 120.400 -0.075 0.000 2.424 227 D HA 0.335 4.960 4.640 -0.024 0.000 0.220 227 D C 0.692 176.763 176.300 -0.382 0.000 1.150 227 D CA 0.257 54.190 54.000 -0.112 0.000 0.831 227 D CB 1.299 42.209 40.800 0.182 0.000 0.981 227 D HN 0.819 nan 8.370 nan 0.000 0.500 228 G N 0.286 108.701 108.800 -0.642 0.000 2.339 228 G HA2 0.267 4.212 3.960 -0.024 0.000 0.275 228 G HA3 0.267 4.212 3.960 -0.024 0.000 0.275 228 G C -1.747 172.681 174.900 -0.786 0.000 1.323 228 G CA -1.044 43.566 45.100 -0.816 0.000 0.927 228 G HN 0.043 nan 8.290 nan 0.000 0.486 229 F N -1.463 118.569 119.950 0.137 0.000 2.686 229 F HA 0.777 5.289 4.527 -0.025 0.000 0.311 229 F C -0.688 175.223 175.800 0.185 0.000 1.128 229 F CA -1.129 56.966 58.000 0.160 0.000 0.946 229 F CB 1.908 41.004 39.000 0.160 0.000 1.336 229 F HN 0.542 nan 8.300 nan 0.000 0.457 230 L N 2.620 124.046 121.223 0.338 0.000 2.295 230 L HA 0.744 5.069 4.340 -0.024 0.000 0.281 230 L C -1.213 175.782 176.870 0.209 0.000 1.018 230 L CA -0.583 54.397 54.840 0.233 0.000 0.841 230 L CB 1.005 43.122 42.059 0.096 0.000 1.218 230 L HN 0.455 nan 8.230 nan 0.000 0.424 231 V N 5.661 125.722 119.914 0.245 0.000 2.439 231 V HA 0.653 4.758 4.120 -0.024 0.000 0.282 231 V C 0.977 177.153 176.094 0.136 0.000 1.039 231 V CA 0.156 62.572 62.300 0.194 0.000 0.913 231 V CB 0.731 32.744 31.823 0.317 0.000 0.983 231 V HN 0.868 nan 8.190 nan 0.000 0.460 232 G N 2.601 111.473 108.800 0.119 0.000 3.287 232 G HA2 0.026 3.971 3.960 -0.024 0.000 0.172 232 G HA3 0.026 3.971 3.960 -0.024 0.000 0.172 232 G C 0.954 175.915 174.900 0.102 0.000 1.922 232 G CA 0.016 45.186 45.100 0.116 0.000 0.952 232 G HN 0.590 nan 8.290 nan 0.000 0.520 233 N N 1.183 119.933 118.700 0.083 0.000 2.192 233 N HA -0.133 4.592 4.740 -0.024 0.000 0.188 233 N C 2.147 177.695 175.510 0.064 0.000 1.013 233 N CA 1.245 54.331 53.050 0.060 0.000 0.863 233 N CB -0.447 38.067 38.487 0.045 0.000 0.990 233 N HN 0.359 nan 8.380 nan 0.000 0.430 234 A N 0.467 123.339 122.820 0.086 0.000 2.172 234 A HA -0.060 4.246 4.320 -0.024 0.000 0.216 234 A C 2.114 179.808 177.584 0.183 0.000 1.154 234 A CA 1.355 53.465 52.037 0.121 0.000 0.701 234 A CB -0.429 18.642 19.000 0.118 0.000 0.789 234 A HN 0.407 nan 8.150 nan 0.000 0.465 235 S N -0.999 114.756 115.700 0.092 0.000 2.593 235 S HA 0.176 4.631 4.470 -0.024 0.000 0.217 235 S C 1.043 175.713 174.600 0.117 0.000 0.966 235 S CA 0.108 58.221 58.200 -0.145 0.000 0.914 235 S CB -0.110 62.849 63.200 -0.402 0.000 0.776 235 S HN 0.268 nan 8.310 nan 0.000 0.523 236 L N 0.550 121.800 121.223 0.045 0.000 2.607 236 L HA 0.439 4.764 4.340 -0.024 0.000 0.228 236 L C 0.278 177.100 176.870 -0.079 0.000 1.123 236 L CA 0.594 55.345 54.840 -0.148 0.000 0.890 236 L CB -0.947 41.004 42.059 -0.179 0.000 1.103 236 L HN 0.338 nan 8.230 nan 0.000 0.468 237 K N -0.030 120.424 120.400 0.090 0.000 2.267 237 K HA 0.185 4.490 4.320 -0.024 0.000 0.246 237 K C 0.835 177.601 176.600 0.277 0.000 0.954 237 K CA -0.481 55.873 56.287 0.112 0.000 0.824 237 K CB 2.139 34.700 32.500 0.101 0.000 1.167 237 K HN -0.167 nan 8.250 nan 0.000 0.431 238 E N 1.176 121.502 120.200 0.210 0.000 2.118 238 E HA -0.212 4.123 4.350 -0.024 0.000 0.195 238 E C 1.166 177.946 176.600 0.301 0.000 0.992 238 E CA 1.900 58.482 56.400 0.303 0.000 0.804 238 E CB 0.069 29.866 29.700 0.162 0.000 0.741 238 E HN 0.632 nan 8.360 nan 0.000 0.458 239 S N -0.091 115.730 115.700 0.200 0.000 2.528 239 S HA -0.178 4.277 4.470 -0.024 0.000 0.244 239 S C 1.629 176.315 174.600 0.144 0.000 0.982 239 S CA 0.623 58.905 58.200 0.136 0.000 0.953 239 S CB -0.668 62.585 63.200 0.090 0.000 0.754 239 S HN 0.453 nan 8.310 nan 0.000 0.529 240 F N 3.523 123.518 119.950 0.075 0.000 2.250 240 F HA -0.098 4.415 4.527 -0.023 0.000 0.301 240 F C 2.134 177.859 175.800 -0.125 0.000 1.077 240 F CA 1.156 59.142 58.000 -0.023 0.000 1.348 240 F CB -0.562 38.431 39.000 -0.011 0.000 1.040 240 F HN 0.205 nan 8.300 nan 0.000 0.509 241 V N -2.087 117.750 119.914 -0.128 0.000 2.469 241 V HA -0.244 3.862 4.120 -0.024 0.000 0.251 241 V C 1.905 177.873 176.094 -0.211 0.000 1.064 241 V CA 2.294 64.468 62.300 -0.210 0.000 1.066 241 V CB -0.907 30.921 31.823 0.008 0.000 0.667 241 V HN 0.231 nan 8.190 nan 0.000 0.461 242 D N 0.418 120.737 120.400 -0.135 0.000 2.224 242 D HA 0.051 4.676 4.640 -0.024 0.000 0.205 242 D C 2.135 178.335 176.300 -0.167 0.000 0.965 242 D CA 1.471 55.406 54.000 -0.108 0.000 0.852 242 D CB 0.063 40.833 40.800 -0.050 0.000 0.947 242 D HN 0.525 nan 8.370 nan 0.000 0.494 243 I N 0.713 121.120 120.570 -0.273 0.000 2.353 243 I HA -0.180 3.975 4.170 -0.024 0.000 0.248 243 I C 2.359 178.285 176.117 -0.319 0.000 1.119 243 I CA 0.594 61.705 61.300 -0.314 0.000 1.417 243 I CB -0.041 37.723 38.000 -0.394 0.000 1.078 243 I HN -0.076 nan 8.210 nan 0.000 0.421 244 I N 0.838 121.091 120.570 -0.528 0.000 2.179 244 I HA -0.292 3.864 4.170 -0.024 0.000 0.242 244 I C 2.429 178.409 176.117 -0.228 0.000 1.088 244 I CA 1.478 62.515 61.300 -0.439 0.000 1.357 244 I CB -0.401 37.246 38.000 -0.588 0.000 1.051 244 I HN 0.137 nan 8.210 nan 0.000 0.409 245 K N 0.767 121.057 120.400 -0.183 0.000 2.152 245 K HA -0.178 4.127 4.320 -0.024 0.000 0.206 245 K C 2.190 178.771 176.600 -0.032 0.000 1.048 245 K CA 1.812 58.048 56.287 -0.085 0.000 0.933 245 K CB -0.271 32.194 32.500 -0.060 0.000 0.721 245 K HN 0.430 nan 8.250 nan 0.000 0.447 246 S N 0.307 115.992 115.700 -0.025 0.000 2.469 246 S HA -0.059 4.397 4.470 -0.024 0.000 0.238 246 S C 1.775 176.419 174.600 0.074 0.000 0.998 246 S CA 0.901 59.120 58.200 0.033 0.000 0.957 246 S CB 0.042 63.271 63.200 0.050 0.000 0.764 246 S HN 0.273 nan 8.310 nan 0.000 0.514 247 A N 0.152 123.012 122.820 0.066 0.000 2.430 247 A HA 0.597 4.902 4.320 -0.024 0.000 0.243 247 A C 0.744 178.429 177.584 0.168 0.000 1.254 247 A CA -0.487 51.624 52.037 0.124 0.000 0.914 247 A CB -0.193 18.831 19.000 0.039 0.000 0.998 247 A HN 0.531 nan 8.150 nan 0.000 0.515 248 M N 0.000 119.645 119.600 0.074 0.000 2.572 248 M HA 0.000 4.465 4.480 -0.024 0.000 0.227 248 M CA 0.000 55.333 55.300 0.054 0.000 0.988 248 M CB 0.000 32.613 32.600 0.022 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411