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 3o1n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTVTVRDLV VGEGAPKIIV SLMGKTITDV KSEALAYREA DFDILEWRVD DATA SEQUENCE HFANVTTAES VLEAAGAIRE IITDKPLLFT FRSAKEGGEQ ALTTGQYIDL DATA SEQUENCE NRAAVDSGLV DMIDLELFTG DDEVKATVGY AHQHNVAVIM SNHDFHKTPA DATA SEQUENCE AEEIVQRLRK MQELGADIPK IAVMPQTKAD VLTLLTATVE MQERYADRPI DATA SEQUENCE ITMSMSKTGV ISRLAGEVFG SAATFGAVXX XXXXGAISVA DLRTVLTILH DATA SEQUENCE QA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 1.731 122.137 120.400 0.010 0.000 2.382 2 K HA 0.458 4.791 4.320 0.022 0.000 0.275 2 K C -0.147 176.457 176.600 0.007 0.000 1.009 2 K CA 0.003 56.293 56.287 0.006 0.000 0.970 2 K CB 0.668 33.171 32.500 0.005 0.000 0.934 2 K HN 0.717 nan 8.250 nan 0.000 0.479 3 T N -2.124 112.431 114.554 0.002 0.000 2.912 3 T HA 0.452 4.816 4.350 0.022 0.000 0.280 3 T C -0.130 174.570 174.700 -0.000 0.000 0.989 3 T CA -0.950 61.151 62.100 0.002 0.000 0.995 3 T CB 1.239 70.106 68.868 -0.001 0.000 1.077 3 T HN 0.148 nan 8.240 nan 0.000 0.531 4 V N 1.773 121.688 119.914 0.002 0.000 2.376 4 V HA 0.401 4.534 4.120 0.022 0.000 0.287 4 V C 0.055 176.150 176.094 0.001 0.000 1.015 4 V CA -0.733 61.568 62.300 0.003 0.000 0.834 4 V CB 1.399 33.231 31.823 0.014 0.000 1.001 4 V HN 1.134 nan 8.190 nan 0.000 0.428 5 T N 4.883 119.435 114.554 -0.004 0.000 2.767 5 T HA 0.549 4.913 4.350 0.022 0.000 0.288 5 T C -0.226 174.475 174.700 0.002 0.000 0.963 5 T CA -0.256 61.842 62.100 -0.003 0.000 1.019 5 T CB 1.302 70.166 68.868 -0.008 0.000 0.923 5 T HN 0.354 nan 8.240 nan 0.000 0.468 6 V N 6.069 125.987 119.914 0.007 0.000 2.409 6 V HA 0.482 4.615 4.120 0.022 0.000 0.290 6 V C 0.746 176.846 176.094 0.011 0.000 1.017 6 V CA -0.879 61.430 62.300 0.016 0.000 0.841 6 V CB 0.851 32.691 31.823 0.028 0.000 1.003 6 V HN 0.942 nan 8.190 nan 0.000 0.426 7 R N 2.428 122.934 120.500 0.009 0.000 3.943 7 R HA -0.230 4.123 4.340 0.022 0.000 0.368 7 R C 0.354 176.652 176.300 -0.003 0.000 0.242 7 R CA 1.878 57.980 56.100 0.004 0.000 1.197 7 R CB -0.880 29.423 30.300 0.006 0.000 0.990 7 R HN 0.746 nan 8.270 nan 0.000 0.565 8 D N 0.858 121.254 120.400 -0.007 0.000 2.349 8 D HA 0.126 4.779 4.640 0.022 0.000 0.214 8 D C 0.327 176.618 176.300 -0.014 0.000 1.063 8 D CA 0.087 54.080 54.000 -0.012 0.000 0.847 8 D CB 0.024 40.814 40.800 -0.016 0.000 0.933 8 D HN 0.000 nan 8.370 nan 0.000 0.513 9 L N 1.632 122.848 121.223 -0.012 0.000 2.331 9 L HA 0.165 4.518 4.340 0.022 0.000 0.278 9 L C -0.607 176.256 176.870 -0.012 0.000 1.106 9 L CA -0.253 54.579 54.840 -0.015 0.000 0.824 9 L CB 1.348 43.401 42.059 -0.010 0.000 1.142 9 L HN -0.308 nan 8.230 nan 0.000 0.443 10 V N 6.380 126.284 119.914 -0.017 0.000 2.313 10 V HA 0.316 4.449 4.120 0.022 0.000 0.278 10 V C -0.105 175.979 176.094 -0.017 0.000 1.017 10 V CA -0.759 61.532 62.300 -0.014 0.000 0.823 10 V CB 1.253 33.068 31.823 -0.014 0.000 1.010 10 V HN 0.523 nan 8.190 nan 0.000 0.443 11 V N 4.455 124.364 119.914 -0.010 0.000 2.461 11 V HA 0.667 4.801 4.120 0.022 0.000 0.275 11 V C 1.273 177.365 176.094 -0.005 0.000 1.047 11 V CA 1.000 63.295 62.300 -0.009 0.000 0.955 11 V CB 0.611 32.434 31.823 0.000 0.000 0.988 11 V HN 1.172 nan 8.190 nan 0.000 0.471 12 G N 3.725 112.521 108.800 -0.008 0.000 2.184 12 G HA2 -0.127 3.847 3.960 0.022 0.000 0.206 12 G HA3 -0.127 3.847 3.960 0.022 0.000 0.206 12 G C -0.060 174.838 174.900 -0.003 0.000 0.995 12 G CA 0.143 45.243 45.100 -0.001 0.000 0.651 12 G HN 0.864 nan 8.290 nan 0.000 0.511 13 E N -0.641 119.551 120.200 -0.013 0.000 2.416 13 E HA 0.671 5.034 4.350 0.022 0.000 0.273 13 E C 0.853 177.429 176.600 -0.041 0.000 0.935 13 E CA -0.515 55.879 56.400 -0.009 0.000 0.784 13 E CB 1.717 31.418 29.700 0.001 0.000 1.301 13 E HN 1.695 nan 8.360 nan 0.000 0.454 14 G N 0.597 109.383 108.800 -0.023 0.000 2.575 14 G HA2 -0.098 3.876 3.960 0.022 0.000 0.267 14 G HA3 -0.098 3.876 3.960 0.022 0.000 0.267 14 G C 0.175 174.837 174.900 -0.396 0.000 1.264 14 G CA -0.002 45.004 45.100 -0.156 0.000 0.935 14 G HN 1.165 nan 8.290 nan 0.000 0.568 15 A N 0.987 123.364 122.820 -0.737 0.000 2.332 15 A HA 0.709 5.042 4.320 0.022 0.000 0.258 15 A C -1.617 175.845 177.584 -0.205 0.000 1.087 15 A CA -0.198 51.531 52.037 -0.514 0.000 0.802 15 A CB -0.002 18.709 19.000 -0.481 0.000 1.042 15 A HN 0.677 nan 8.150 nan 0.000 0.489 16 P HA 0.107 nan 4.420 nan 0.000 0.267 16 P C -0.499 176.765 177.300 -0.060 0.000 1.200 16 P CA 0.074 63.141 63.100 -0.055 0.000 0.772 16 P CB 0.372 32.063 31.700 -0.015 0.000 0.855 17 K N 2.389 122.758 120.400 -0.052 0.000 2.090 17 K HA 0.461 4.794 4.320 0.022 0.000 0.250 17 K C 0.232 176.798 176.600 -0.056 0.000 1.004 17 K CA -0.483 55.774 56.287 -0.051 0.000 0.919 17 K CB 0.669 33.142 32.500 -0.046 0.000 1.045 17 K HN 0.421 nan 8.250 nan 0.000 0.471 18 I N 2.706 123.254 120.570 -0.036 0.000 2.362 18 I HA 0.341 4.524 4.170 0.022 0.000 0.289 18 I C -0.104 175.985 176.117 -0.047 0.000 0.994 18 I CA -0.659 60.620 61.300 -0.035 0.000 1.158 18 I CB 0.994 39.016 38.000 0.036 0.000 1.315 18 I HN 0.255 nan 8.210 nan 0.000 0.451 19 I N 6.982 127.410 120.570 -0.237 0.000 2.377 19 I HA 0.447 4.630 4.170 0.022 0.000 0.293 19 I C -0.129 175.848 176.117 -0.234 0.000 0.987 19 I CA -0.940 60.160 61.300 -0.335 0.000 1.185 19 I CB 1.824 39.307 38.000 -0.861 0.000 1.341 19 I HN 0.295 nan 8.210 nan 0.000 0.455 20 V N 1.686 121.477 119.914 -0.205 0.000 2.815 20 V HA 0.677 4.810 4.120 0.022 0.000 0.314 20 V C -0.228 175.882 176.094 0.027 0.000 1.064 20 V CA -0.433 61.766 62.300 -0.169 0.000 0.952 20 V CB 1.838 33.334 31.823 -0.545 0.000 1.020 20 V HN 0.691 nan 8.190 nan 0.000 0.439 21 S N 3.807 119.605 115.700 0.163 0.000 2.498 21 S HA 0.625 5.109 4.470 0.022 0.000 0.317 21 S C -0.595 174.116 174.600 0.186 0.000 1.090 21 S CA -0.415 57.894 58.200 0.182 0.000 1.089 21 S CB 1.228 64.525 63.200 0.162 0.000 0.997 21 S HN 0.930 nan 8.310 nan 0.000 0.470 22 L N 4.162 125.426 121.223 0.068 0.000 2.264 22 L HA 0.610 4.963 4.340 0.022 0.000 0.289 22 L C -1.305 175.558 176.870 -0.010 0.000 1.044 22 L CA -0.483 54.273 54.840 -0.141 0.000 0.807 22 L CB 0.642 42.523 42.059 -0.296 0.000 1.192 22 L HN 0.591 nan 8.230 nan 0.000 0.425 23 M N 4.905 124.441 119.600 -0.107 0.000 2.190 23 M HA 0.657 5.150 4.480 0.022 0.000 0.312 23 M C -0.134 176.151 176.300 -0.024 0.000 0.990 23 M CA -0.230 54.979 55.300 -0.152 0.000 0.927 23 M CB 2.001 34.283 32.600 -0.529 0.000 1.571 23 M HN 0.533 nan 8.290 nan 0.000 0.427 24 G N 2.034 110.926 108.800 0.153 0.000 2.746 24 G HA2 0.492 4.465 3.960 0.022 0.000 0.297 24 G HA3 0.492 4.465 3.960 0.022 0.000 0.297 24 G C -0.294 174.789 174.900 0.305 0.000 1.426 24 G CA -0.712 44.497 45.100 0.182 0.000 0.989 24 G HN 0.704 nan 8.290 nan 0.000 0.520 25 K N -0.370 120.141 120.400 0.186 0.000 2.067 25 K HA 0.089 4.422 4.320 0.022 0.000 0.203 25 K C 1.535 178.129 176.600 -0.010 0.000 1.048 25 K CA 1.369 57.716 56.287 0.101 0.000 0.954 25 K CB 0.076 32.595 32.500 0.033 0.000 0.737 25 K HN 0.645 nan 8.250 nan 0.000 0.444 26 T N -2.199 112.388 114.554 0.055 0.000 2.938 26 T HA 0.288 4.651 4.350 0.022 0.000 0.285 26 T C 1.271 176.100 174.700 0.216 0.000 1.028 26 T CA -0.916 61.203 62.100 0.031 0.000 1.005 26 T CB 1.114 69.986 68.868 0.006 0.000 1.157 26 T HN -0.227 nan 8.240 nan 0.000 0.550 27 I N 1.439 122.143 120.570 0.223 0.000 2.226 27 I HA -0.162 4.022 4.170 0.022 0.000 0.245 27 I C 2.947 179.112 176.117 0.081 0.000 1.100 27 I CA 2.252 63.669 61.300 0.195 0.000 1.374 27 I CB -1.721 36.367 38.000 0.147 0.000 1.057 27 I HN 0.978 nan 8.210 nan 0.000 0.413 28 T N -1.817 112.771 114.554 0.058 0.000 2.821 28 T HA -0.141 4.222 4.350 0.022 0.000 0.267 28 T C 1.519 176.232 174.700 0.021 0.000 1.046 28 T CA 1.158 63.274 62.100 0.027 0.000 1.139 28 T CB -0.339 68.541 68.868 0.020 0.000 0.871 28 T HN 0.209 nan 8.240 nan 0.000 0.454 29 D N 1.305 121.729 120.400 0.040 0.000 2.097 29 D HA -0.042 4.612 4.640 0.022 0.000 0.195 29 D C 2.382 178.683 176.300 0.003 0.000 0.989 29 D CA 0.852 54.871 54.000 0.032 0.000 0.827 29 D CB -0.550 40.286 40.800 0.060 0.000 0.966 29 D HN 0.303 nan 8.370 nan 0.000 0.456 30 V N 1.358 121.284 119.914 0.020 0.000 2.332 30 V HA -0.264 3.869 4.120 0.022 0.000 0.248 30 V C 2.372 178.382 176.094 -0.141 0.000 1.055 30 V CA 1.674 63.922 62.300 -0.087 0.000 1.038 30 V CB -0.368 31.375 31.823 -0.134 0.000 0.651 30 V HN 0.186 nan 8.190 nan 0.000 0.450 31 K N -0.125 120.222 120.400 -0.089 0.000 2.026 31 K HA -0.175 4.158 4.320 0.022 0.000 0.208 31 K C 2.510 179.071 176.600 -0.065 0.000 1.048 31 K CA 1.691 57.930 56.287 -0.081 0.000 0.929 31 K CB -0.428 32.044 32.500 -0.047 0.000 0.713 31 K HN 0.419 nan 8.250 nan 0.000 0.439 32 S N 0.949 116.623 115.700 -0.044 0.000 2.368 32 S HA -0.158 4.325 4.470 0.022 0.000 0.225 32 S C 1.845 176.420 174.600 -0.042 0.000 1.030 32 S CA 1.233 59.418 58.200 -0.026 0.000 0.999 32 S CB -0.091 63.104 63.200 -0.008 0.000 0.844 32 S HN 0.189 nan 8.310 nan 0.000 0.459 33 E N 1.267 121.407 120.200 -0.100 0.000 2.072 33 E HA -0.008 4.356 4.350 0.022 0.000 0.191 33 E C 2.427 178.853 176.600 -0.290 0.000 0.985 33 E CA 1.099 57.379 56.400 -0.201 0.000 0.801 33 E CB -0.793 28.721 29.700 -0.310 0.000 0.750 33 E HN 0.608 nan 8.360 nan 0.000 0.452 34 A N 1.360 124.034 122.820 -0.243 0.000 1.908 34 A HA -0.155 4.179 4.320 0.022 0.000 0.218 34 A C 2.402 179.979 177.584 -0.011 0.000 1.181 34 A CA 1.160 53.097 52.037 -0.166 0.000 0.627 34 A CB -0.767 18.147 19.000 -0.143 0.000 0.818 34 A HN 0.182 nan 8.150 nan 0.000 0.445 35 L N -0.837 120.383 121.223 -0.004 0.000 2.083 35 L HA -0.209 4.144 4.340 0.022 0.000 0.209 35 L C 3.045 179.974 176.870 0.098 0.000 1.083 35 L CA 1.075 55.940 54.840 0.041 0.000 0.752 35 L CB -0.503 41.568 42.059 0.021 0.000 0.899 35 L HN 0.441 nan 8.230 nan 0.000 0.433 36 A N -1.132 121.764 122.820 0.127 0.000 2.015 36 A HA -0.197 4.136 4.320 0.022 0.000 0.219 36 A C 1.835 179.614 177.584 0.325 0.000 1.163 36 A CA 1.323 53.484 52.037 0.207 0.000 0.646 36 A CB -0.549 18.590 19.000 0.232 0.000 0.806 36 A HN 0.402 nan 8.150 nan 0.000 0.448 37 Y N -0.871 119.460 120.300 0.051 0.000 2.500 37 Y HA 0.147 4.708 4.550 0.020 0.000 0.270 37 Y C 2.165 178.197 175.900 0.219 0.000 1.134 37 Y CA 0.100 58.266 58.100 0.111 0.000 1.293 37 Y CB -0.420 38.061 38.460 0.034 0.000 1.063 37 Y HN 0.361 nan 8.280 nan 0.000 0.534 38 R N 0.780 121.446 120.500 0.277 0.000 2.105 38 R HA -0.188 4.166 4.340 0.022 0.000 0.239 38 R C 0.753 177.128 176.300 0.124 0.000 1.135 38 R CA 1.900 58.113 56.100 0.188 0.000 0.967 38 R CB 0.121 30.485 30.300 0.107 0.000 0.861 38 R HN 0.161 nan 8.270 nan 0.000 0.442 39 E N -0.391 119.873 120.200 0.107 0.000 2.463 39 E HA 0.223 4.586 4.350 0.022 0.000 0.193 39 E C -0.453 176.178 176.600 0.050 0.000 1.041 39 E CA 0.183 56.613 56.400 0.050 0.000 0.879 39 E CB 1.163 30.885 29.700 0.036 0.000 0.997 39 E HN 0.361 nan 8.360 nan 0.000 0.478 40 A N 0.991 123.888 122.820 0.128 0.000 2.351 40 A HA 0.227 4.561 4.320 0.022 0.000 0.257 40 A C -0.167 177.464 177.584 0.078 0.000 1.087 40 A CA -0.421 51.703 52.037 0.145 0.000 0.798 40 A CB 0.368 19.497 19.000 0.214 0.000 1.033 40 A HN 0.024 nan 8.150 nan 0.000 0.488 41 D N 1.232 121.667 120.400 0.059 0.000 2.441 41 D HA 0.492 5.145 4.640 0.022 0.000 0.221 41 D C -0.711 175.625 176.300 0.060 0.000 1.156 41 D CA 0.168 54.149 54.000 -0.031 0.000 0.896 41 D CB -0.491 40.299 40.800 -0.018 0.000 1.028 41 D HN 0.347 nan 8.370 nan 0.000 0.509 42 F N 0.457 120.387 119.950 -0.035 0.000 2.715 42 F HA 0.523 5.059 4.527 0.015 0.000 0.318 42 F C 0.143 175.924 175.800 -0.030 0.000 1.141 42 F CA -0.903 57.073 58.000 -0.040 0.000 0.950 42 F CB 0.997 39.970 39.000 -0.045 0.000 1.374 42 F HN -0.101 nan 8.300 nan 0.000 0.477 43 D N 0.526 121.019 120.400 0.156 0.000 2.463 43 D HA 0.292 4.945 4.640 0.022 0.000 0.237 43 D C 0.202 176.594 176.300 0.153 0.000 1.013 43 D CA 1.126 55.152 54.000 0.043 0.000 0.910 43 D CB 1.296 42.104 40.800 0.012 0.000 1.080 43 D HN 0.342 nan 8.370 nan 0.000 0.498 44 I N 1.480 122.221 120.570 0.285 0.000 2.498 44 I HA 0.193 4.376 4.170 0.022 0.000 0.290 44 I C -1.120 175.161 176.117 0.273 0.000 1.032 44 I CA -1.019 60.414 61.300 0.222 0.000 1.073 44 I CB 2.969 41.012 38.000 0.072 0.000 1.251 44 I HN -0.207 nan 8.210 nan 0.000 0.426 45 L N 6.546 127.935 121.223 0.277 0.000 2.257 45 L HA 0.370 4.724 4.340 0.022 0.000 0.290 45 L C 0.015 176.965 176.870 0.133 0.000 1.044 45 L CA 0.144 55.074 54.840 0.150 0.000 0.810 45 L CB 0.855 43.053 42.059 0.233 0.000 1.193 45 L HN 0.576 nan 8.230 nan 0.000 0.425 46 E N 4.599 124.865 120.200 0.109 0.000 2.200 46 E HA 0.100 4.463 4.350 0.022 0.000 0.283 46 E C -1.587 175.132 176.600 0.199 0.000 1.015 46 E CA -0.718 55.781 56.400 0.164 0.000 0.819 46 E CB 0.618 30.435 29.700 0.196 0.000 1.081 46 E HN 0.642 nan 8.360 nan 0.000 0.397 47 W N 6.414 127.701 121.300 -0.021 0.000 2.332 47 W HA 0.253 4.924 4.660 0.019 0.000 0.306 47 W C -0.644 175.793 176.519 -0.136 0.000 1.149 47 W CA -1.275 56.013 57.345 -0.095 0.000 1.271 47 W CB 0.718 30.113 29.460 -0.108 0.000 1.243 47 W HN 0.448 nan 8.180 nan 0.000 0.459 48 R N 5.953 126.396 120.500 -0.096 0.000 2.612 48 R HA 0.089 4.442 4.340 0.022 0.000 0.273 48 R C 0.869 176.863 176.300 -0.510 0.000 1.376 48 R CA -0.077 55.869 56.100 -0.256 0.000 1.171 48 R CB 0.022 30.277 30.300 -0.075 0.000 1.151 48 R HN 0.524 nan 8.270 nan 0.000 0.560 49 V N 1.742 121.082 119.914 -0.956 0.000 2.594 49 V HA -0.238 3.896 4.120 0.022 0.000 0.253 49 V C 1.990 177.862 176.094 -0.371 0.000 1.069 49 V CA 2.038 63.684 62.300 -1.090 0.000 1.082 49 V CB -0.415 30.589 31.823 -1.365 0.000 0.680 49 V HN 0.625 nan 8.190 nan 0.000 0.469 50 D N -0.803 119.308 120.400 -0.482 0.000 2.263 50 D HA -0.251 4.402 4.640 0.022 0.000 0.208 50 D C 1.734 177.873 176.300 -0.268 0.000 0.971 50 D CA 1.256 54.895 54.000 -0.602 0.000 0.867 50 D CB -0.495 39.621 40.800 -1.140 0.000 0.929 50 D HN 0.555 nan 8.370 nan 0.000 0.492 51 H N -0.606 118.365 119.070 -0.166 0.000 2.462 51 H HA 0.004 4.572 4.556 0.021 0.000 0.292 51 H C 0.252 175.634 175.328 0.090 0.000 1.049 51 H CA 0.095 56.122 56.048 -0.035 0.000 1.334 51 H CB -0.160 29.599 29.762 -0.005 0.000 1.404 51 H HN 0.131 nan 8.280 nan 0.000 0.544 52 F N 1.500 121.497 119.950 0.078 0.000 2.578 52 F HA 0.134 4.675 4.527 0.024 0.000 0.376 52 F C 1.321 177.175 175.800 0.090 0.000 1.085 52 F CA -0.138 57.942 58.000 0.134 0.000 1.260 52 F CB 0.727 39.839 39.000 0.187 0.000 1.095 52 F HN -0.024 nan 8.300 nan 0.000 0.573 53 A N 4.235 126.841 122.820 -0.357 0.000 1.873 53 A HA -0.180 4.153 4.320 0.022 0.000 0.215 53 A C 1.535 178.974 177.584 -0.241 0.000 1.186 53 A CA 1.421 53.306 52.037 -0.254 0.000 0.616 53 A CB -0.499 18.354 19.000 -0.245 0.000 0.823 53 A HN 0.679 nan 8.150 nan 0.000 0.442 54 N N 0.287 118.693 118.700 -0.490 0.000 2.758 54 N HA 0.156 4.909 4.740 0.022 0.000 0.293 54 N C 0.703 176.324 175.510 0.186 0.000 1.273 54 N CA 0.100 53.062 53.050 -0.146 0.000 1.022 54 N CB 0.229 38.627 38.487 -0.149 0.000 1.334 54 N HN 0.096 nan 8.380 nan 0.000 0.519 55 V N 0.155 120.217 119.914 0.246 0.000 2.594 55 V HA -0.158 3.976 4.120 0.022 0.000 0.253 55 V C 1.811 178.011 176.094 0.177 0.000 1.069 55 V CA 2.416 64.907 62.300 0.319 0.000 1.082 55 V CB -0.540 31.453 31.823 0.284 0.000 0.680 55 V HN 0.661 nan 8.190 nan 0.000 0.469 56 T N -3.355 111.265 114.554 0.110 0.000 3.169 56 T HA 0.076 4.439 4.350 0.022 0.000 0.250 56 T C 0.675 175.418 174.700 0.073 0.000 1.111 56 T CA 0.415 62.553 62.100 0.062 0.000 1.010 56 T CB -0.421 68.464 68.868 0.029 0.000 0.984 56 T HN 0.427 nan 8.240 nan 0.000 0.537 57 T N 2.158 116.781 114.554 0.115 0.000 2.832 57 T HA 0.651 5.015 4.350 0.022 0.000 0.313 57 T C 1.521 176.304 174.700 0.139 0.000 1.035 57 T CA -0.209 61.956 62.100 0.109 0.000 0.950 57 T CB 1.167 70.099 68.868 0.107 0.000 0.984 57 T HN 0.301 nan 8.240 nan 0.000 0.486 58 A N 3.496 126.373 122.820 0.095 0.000 1.892 58 A HA -0.192 4.141 4.320 0.022 0.000 0.218 58 A C 2.202 179.848 177.584 0.103 0.000 1.188 58 A CA 1.981 54.071 52.037 0.088 0.000 0.631 58 A CB -0.446 18.582 19.000 0.047 0.000 0.822 58 A HN 0.917 nan 8.150 nan 0.000 0.447 59 E N -0.963 119.292 120.200 0.092 0.000 2.153 59 E HA -0.147 4.216 4.350 0.022 0.000 0.194 59 E C 2.002 178.679 176.600 0.128 0.000 0.988 59 E CA 1.443 57.896 56.400 0.089 0.000 0.811 59 E CB -0.416 29.325 29.700 0.069 0.000 0.746 59 E HN 0.439 nan 8.360 nan 0.000 0.466 60 S N 0.025 115.837 115.700 0.186 0.000 2.371 60 S HA -0.078 4.405 4.470 0.022 0.000 0.224 60 S C 2.013 176.813 174.600 0.333 0.000 1.029 60 S CA 0.931 59.307 58.200 0.293 0.000 0.978 60 S CB -0.167 63.250 63.200 0.361 0.000 0.833 60 S HN 0.259 nan 8.310 nan 0.000 0.466 61 V N 2.261 122.359 119.914 0.307 0.000 2.343 61 V HA -0.144 3.990 4.120 0.022 0.000 0.247 61 V C 2.375 178.585 176.094 0.194 0.000 1.051 61 V CA 1.694 64.137 62.300 0.238 0.000 1.036 61 V CB -0.674 31.317 31.823 0.279 0.000 0.654 61 V HN 0.462 nan 8.190 nan 0.000 0.451 62 L N -0.176 121.131 121.223 0.140 0.000 2.046 62 L HA -0.226 4.128 4.340 0.022 0.000 0.208 62 L C 2.652 179.542 176.870 0.034 0.000 1.077 62 L CA 2.097 56.986 54.840 0.081 0.000 0.747 62 L CB -0.539 41.553 42.059 0.055 0.000 0.896 62 L HN 0.463 nan 8.230 nan 0.000 0.432 63 E N 0.242 120.468 120.200 0.043 0.000 2.077 63 E HA -0.247 4.116 4.350 0.022 0.000 0.193 63 E C 2.180 178.742 176.600 -0.063 0.000 0.989 63 E CA 1.228 57.636 56.400 0.014 0.000 0.800 63 E CB 0.033 29.770 29.700 0.061 0.000 0.746 63 E HN 0.463 nan 8.360 nan 0.000 0.452 64 A N 1.268 124.013 122.820 -0.125 0.000 1.898 64 A HA -0.076 4.257 4.320 0.022 0.000 0.216 64 A C 2.414 179.636 177.584 -0.602 0.000 1.181 64 A CA 1.785 53.587 52.037 -0.393 0.000 0.620 64 A CB -0.789 17.809 19.000 -0.670 0.000 0.819 64 A HN 0.416 nan 8.150 nan 0.000 0.442 65 A N -0.424 122.124 122.820 -0.454 0.000 1.908 65 A HA 0.086 4.419 4.320 0.022 0.000 0.218 65 A C 2.421 179.893 177.584 -0.187 0.000 1.181 65 A CA 2.017 53.876 52.037 -0.297 0.000 0.627 65 A CB -1.426 17.625 19.000 0.085 0.000 0.818 65 A HN 0.752 nan 8.150 nan 0.000 0.445 66 G N -0.624 108.104 108.800 -0.120 0.000 2.422 66 G HA2 0.008 3.981 3.960 0.022 0.000 0.218 66 G HA3 0.008 3.981 3.960 0.022 0.000 0.218 66 G C 1.727 176.565 174.900 -0.104 0.000 1.146 66 G CA 1.437 46.489 45.100 -0.081 0.000 0.769 66 G HN 0.810 nan 8.290 nan 0.000 0.547 67 A N 0.722 123.455 122.820 -0.144 0.000 1.902 67 A HA 0.057 4.390 4.320 0.022 0.000 0.217 67 A C 2.393 179.882 177.584 -0.160 0.000 1.181 67 A CA 1.243 53.199 52.037 -0.136 0.000 0.623 67 A CB -0.334 18.581 19.000 -0.142 0.000 0.818 67 A HN 0.381 nan 8.150 nan 0.000 0.443 68 I N -0.969 119.454 120.570 -0.245 0.000 2.179 68 I HA -0.251 3.932 4.170 0.022 0.000 0.242 68 I C 2.667 178.717 176.117 -0.112 0.000 1.088 68 I CA 1.102 62.267 61.300 -0.225 0.000 1.357 68 I CB -0.303 37.495 38.000 -0.336 0.000 1.051 68 I HN 0.189 nan 8.210 nan 0.000 0.409 69 R N 0.900 121.345 120.500 -0.091 0.000 2.120 69 R HA -0.144 4.209 4.340 0.022 0.000 0.234 69 R C 1.987 178.268 176.300 -0.032 0.000 1.123 69 R CA 1.193 57.269 56.100 -0.040 0.000 0.975 69 R CB -0.602 29.682 30.300 -0.027 0.000 0.866 69 R HN 0.535 nan 8.270 nan 0.000 0.446 70 E N -0.041 120.133 120.200 -0.044 0.000 2.150 70 E HA -0.083 4.280 4.350 0.022 0.000 0.193 70 E C 1.941 178.526 176.600 -0.024 0.000 0.985 70 E CA 0.859 57.240 56.400 -0.031 0.000 0.814 70 E CB 0.010 29.689 29.700 -0.035 0.000 0.752 70 E HN 0.308 nan 8.360 nan 0.000 0.466 71 I N 0.364 120.916 120.570 -0.031 0.000 2.585 71 I HA -0.020 4.163 4.170 0.022 0.000 0.254 71 I C 0.864 176.984 176.117 0.004 0.000 1.129 71 I CA 0.536 61.826 61.300 -0.017 0.000 1.455 71 I CB 0.477 38.459 38.000 -0.030 0.000 1.111 71 I HN -0.069 nan 8.210 nan 0.000 0.433 72 I N 1.265 121.841 120.570 0.010 0.000 2.437 72 I HA 0.093 4.277 4.170 0.022 0.000 0.279 72 I C 0.966 177.098 176.117 0.025 0.000 1.028 72 I CA -0.086 61.237 61.300 0.039 0.000 1.142 72 I CB 1.377 39.435 38.000 0.098 0.000 1.266 72 I HN 0.080 nan 8.210 nan 0.000 0.461 73 T N -1.033 113.528 114.554 0.011 0.000 3.022 73 T HA 0.013 4.376 4.350 0.022 0.000 0.250 73 T C 0.862 175.563 174.700 0.002 0.000 1.060 73 T CA 0.213 62.316 62.100 0.005 0.000 1.013 73 T CB -0.048 68.818 68.868 -0.002 0.000 0.982 73 T HN 0.587 nan 8.240 nan 0.000 0.508 74 D N 0.199 120.596 120.400 -0.005 0.000 2.440 74 D HA 0.157 4.810 4.640 0.022 0.000 0.216 74 D C 0.043 176.325 176.300 -0.029 0.000 1.150 74 D CA -0.354 53.632 54.000 -0.022 0.000 0.832 74 D CB 0.224 40.998 40.800 -0.042 0.000 0.992 74 D HN 0.130 nan 8.370 nan 0.000 0.502 75 K N 1.476 121.880 120.400 0.005 0.000 2.345 75 K HA 0.438 4.771 4.320 0.022 0.000 0.255 75 K C -2.817 173.831 176.600 0.079 0.000 0.934 75 K CA -2.140 54.166 56.287 0.032 0.000 0.801 75 K CB 1.966 34.524 32.500 0.096 0.000 1.137 75 K HN -0.088 nan 8.250 nan 0.000 0.424 76 P HA 0.004 nan 4.420 nan 0.000 0.265 76 P C -0.579 176.796 177.300 0.124 0.000 1.187 76 P CA -0.419 62.731 63.100 0.085 0.000 0.766 76 P CB 0.388 32.130 31.700 0.071 0.000 0.820 77 L N 4.783 126.080 121.223 0.122 0.000 2.287 77 L HA 0.491 4.844 4.340 0.022 0.000 0.287 77 L C -1.172 175.806 176.870 0.180 0.000 1.022 77 L CA -0.764 54.169 54.840 0.155 0.000 0.814 77 L CB 0.940 43.086 42.059 0.145 0.000 1.217 77 L HN 0.148 nan 8.230 nan 0.000 0.420 78 L N 5.801 127.144 121.223 0.200 0.000 2.272 78 L HA 0.497 4.850 4.340 0.022 0.000 0.289 78 L C -1.286 175.754 176.870 0.284 0.000 1.032 78 L CA -0.027 54.943 54.840 0.216 0.000 0.810 78 L CB 0.977 43.138 42.059 0.170 0.000 1.205 78 L HN 0.593 nan 8.230 nan 0.000 0.422 79 F N 4.615 124.642 119.950 0.127 0.000 2.371 79 F HA 0.556 5.093 4.527 0.017 0.000 0.363 79 F C -0.328 175.498 175.800 0.043 0.000 1.122 79 F CA 0.030 58.087 58.000 0.095 0.000 1.129 79 F CB 0.794 39.842 39.000 0.079 0.000 1.173 79 F HN 0.548 nan 8.300 nan 0.000 0.489 80 T N 7.743 122.149 114.554 -0.245 0.000 2.864 80 T HA 0.230 4.593 4.350 0.022 0.000 0.299 80 T C -1.159 173.357 174.700 -0.307 0.000 1.011 80 T CA -0.293 61.728 62.100 -0.133 0.000 0.975 80 T CB 0.330 69.191 68.868 -0.012 0.000 0.962 80 T HN 0.438 nan 8.240 nan 0.000 0.448 81 F N 4.263 124.058 119.950 -0.257 0.000 2.375 81 F HA 0.617 5.157 4.527 0.020 0.000 0.362 81 F C 0.347 176.160 175.800 0.023 0.000 1.129 81 F CA -1.096 56.809 58.000 -0.159 0.000 1.154 81 F CB 0.459 39.442 39.000 -0.029 0.000 1.205 81 F HN 0.300 nan 8.300 nan 0.000 0.513 82 R N 4.238 124.441 120.500 -0.495 0.000 2.202 82 R HA 0.341 4.695 4.340 0.022 0.000 0.334 82 R C -0.523 175.488 176.300 -0.481 0.000 1.036 82 R CA -0.204 55.692 56.100 -0.341 0.000 0.878 82 R CB 0.547 30.642 30.300 -0.341 0.000 1.067 82 R HN 0.649 nan 8.270 nan 0.000 0.457 83 S N 3.287 118.892 115.700 -0.157 0.000 2.572 83 S HA 0.146 4.629 4.470 0.022 0.000 0.279 83 S C 1.319 175.821 174.600 -0.164 0.000 1.341 83 S CA 0.032 58.189 58.200 -0.071 0.000 1.043 83 S CB 1.333 64.539 63.200 0.009 0.000 0.887 83 S HN 0.772 nan 8.310 nan 0.000 0.516 84 A N 3.154 125.894 122.820 -0.133 0.000 1.948 84 A HA -0.220 4.113 4.320 0.022 0.000 0.220 84 A C 1.994 179.510 177.584 -0.113 0.000 1.177 84 A CA 1.931 53.878 52.037 -0.149 0.000 0.636 84 A CB -0.674 18.267 19.000 -0.099 0.000 0.815 84 A HN 0.910 nan 8.150 nan 0.000 0.449 85 K N -0.412 119.957 120.400 -0.052 0.000 2.515 85 K HA -0.036 4.297 4.320 0.022 0.000 0.196 85 K C 0.276 176.896 176.600 0.033 0.000 1.038 85 K CA 1.404 57.694 56.287 0.005 0.000 0.967 85 K CB -0.051 32.462 32.500 0.023 0.000 0.780 85 K HN 0.552 nan 8.250 nan 0.000 0.483 86 E N 0.154 120.336 120.200 -0.031 0.000 2.869 86 E HA 0.147 4.510 4.350 0.022 0.000 0.207 86 E C -0.003 176.451 176.600 -0.243 0.000 0.986 86 E CA -0.004 56.405 56.400 0.016 0.000 1.131 86 E CB 1.162 30.944 29.700 0.136 0.000 1.098 86 E HN 0.542 nan 8.360 nan 0.000 0.459 87 G N 0.681 109.164 108.800 -0.530 0.000 2.179 87 G HA2 -0.225 3.748 3.960 0.022 0.000 0.220 87 G HA3 -0.225 3.748 3.960 0.022 0.000 0.220 87 G C 0.593 175.112 174.900 -0.635 0.000 0.990 87 G CA -0.354 44.094 45.100 -1.086 0.000 0.646 87 G HN 0.483 nan 8.290 nan 0.000 0.517 88 G N -0.737 107.801 108.800 -0.436 0.000 2.535 88 G HA2 0.532 4.505 3.960 0.022 0.000 0.282 88 G HA3 0.532 4.505 3.960 0.022 0.000 0.282 88 G C 0.655 175.326 174.900 -0.381 0.000 1.350 88 G CA 0.361 45.218 45.100 -0.405 0.000 1.039 88 G HN 0.085 nan 8.290 nan 0.000 0.509 89 E N -0.826 119.101 120.200 -0.454 0.000 2.400 89 E HA 0.060 4.423 4.350 0.022 0.000 0.195 89 E C 0.847 177.299 176.600 -0.246 0.000 1.012 89 E CA 0.561 56.718 56.400 -0.403 0.000 0.875 89 E CB 0.436 29.784 29.700 -0.586 0.000 0.859 89 E HN 0.694 nan 8.360 nan 0.000 0.498 90 Q N -1.207 118.470 119.800 -0.205 0.000 2.630 90 Q HA 0.700 5.053 4.340 0.022 0.000 0.295 90 Q C -1.508 174.562 176.000 0.116 0.000 0.944 90 Q CA -0.985 54.802 55.803 -0.027 0.000 0.766 90 Q CB 1.569 30.333 28.738 0.043 0.000 1.471 90 Q HN -0.074 nan 8.270 nan 0.000 0.416 91 A N 1.416 124.320 122.820 0.141 0.000 2.337 91 A HA 0.825 5.158 4.320 0.022 0.000 0.329 91 A C -1.065 176.598 177.584 0.132 0.000 1.146 91 A CA -0.741 51.386 52.037 0.150 0.000 0.800 91 A CB 1.005 20.034 19.000 0.049 0.000 1.220 91 A HN 0.605 nan 8.150 nan 0.000 0.472 92 L N 0.742 122.006 121.223 0.068 0.000 2.301 92 L HA 0.578 4.931 4.340 0.022 0.000 0.264 92 L C 0.960 177.813 176.870 -0.028 0.000 1.016 92 L CA -0.907 53.906 54.840 -0.045 0.000 0.821 92 L CB 2.400 44.326 42.059 -0.221 0.000 1.346 92 L HN 0.922 nan 8.230 nan 0.000 0.429 93 T N -3.342 111.198 114.554 -0.025 0.000 2.802 93 T HA 0.051 4.414 4.350 0.022 0.000 0.305 93 T C 1.057 175.759 174.700 0.003 0.000 1.053 93 T CA -0.240 61.852 62.100 -0.013 0.000 1.058 93 T CB 0.916 69.778 68.868 -0.010 0.000 0.988 93 T HN 0.651 nan 8.240 nan 0.000 0.539 94 T N 1.798 116.357 114.554 0.009 0.000 2.684 94 T HA -0.019 4.345 4.350 0.022 0.000 0.267 94 T C 2.306 177.049 174.700 0.073 0.000 1.036 94 T CA 1.646 63.773 62.100 0.045 0.000 1.148 94 T CB -1.073 67.813 68.868 0.030 0.000 0.863 94 T HN 0.861 nan 8.240 nan 0.000 0.436 95 G N 0.839 109.655 108.800 0.027 0.000 2.418 95 G HA2 -0.233 3.740 3.960 0.022 0.000 0.217 95 G HA3 -0.233 3.740 3.960 0.022 0.000 0.217 95 G C 1.523 176.419 174.900 -0.007 0.000 1.158 95 G CA 0.666 45.769 45.100 0.006 0.000 0.771 95 G HN 0.487 nan 8.290 nan 0.000 0.545 96 Q N -1.057 118.736 119.800 -0.011 0.000 2.084 96 Q HA -0.141 4.212 4.340 0.022 0.000 0.202 96 Q C 2.246 178.209 176.000 -0.061 0.000 0.978 96 Q CA 1.444 57.220 55.803 -0.044 0.000 0.844 96 Q CB -0.311 28.390 28.738 -0.062 0.000 0.898 96 Q HN 0.649 nan 8.270 nan 0.000 0.426 97 Y N 0.962 121.155 120.300 -0.178 0.000 2.181 97 Y HA -0.234 4.327 4.550 0.019 0.000 0.288 97 Y C 1.880 177.721 175.900 -0.098 0.000 1.146 97 Y CA 1.184 59.163 58.100 -0.202 0.000 1.164 97 Y CB -0.013 38.356 38.460 -0.152 0.000 0.982 97 Y HN 0.039 nan 8.280 nan 0.000 0.515 98 I N 0.487 121.039 120.570 -0.029 0.000 2.252 98 I HA -0.258 3.926 4.170 0.022 0.000 0.245 98 I C 1.837 177.853 176.117 -0.169 0.000 1.102 98 I CA 1.492 62.723 61.300 -0.115 0.000 1.385 98 I CB -1.327 36.664 38.000 -0.015 0.000 1.064 98 I HN 0.265 nan 8.210 nan 0.000 0.414 99 D N 0.730 121.053 120.400 -0.128 0.000 2.123 99 D HA -0.185 4.468 4.640 0.022 0.000 0.196 99 D C 2.179 178.391 176.300 -0.145 0.000 0.992 99 D CA 0.913 54.833 54.000 -0.133 0.000 0.833 99 D CB -0.334 40.411 40.800 -0.092 0.000 0.954 99 D HN 0.189 nan 8.370 nan 0.000 0.455 100 L N 1.072 122.206 121.223 -0.149 0.000 2.017 100 L HA -0.132 4.221 4.340 0.022 0.000 0.208 100 L C 1.657 178.417 176.870 -0.182 0.000 1.073 100 L CA 1.633 56.404 54.840 -0.115 0.000 0.745 100 L CB -0.449 41.548 42.059 -0.102 0.000 0.894 100 L HN -0.047 nan 8.230 nan 0.000 0.432 101 N N -0.364 118.191 118.700 -0.242 0.000 2.188 101 N HA -0.146 4.608 4.740 0.022 0.000 0.184 101 N C 1.916 177.278 175.510 -0.247 0.000 1.018 101 N CA 1.240 54.126 53.050 -0.273 0.000 0.858 101 N CB -0.131 38.193 38.487 -0.271 0.000 0.989 101 N HN 0.429 nan 8.380 nan 0.000 0.426 102 R N 0.890 121.272 120.500 -0.197 0.000 2.096 102 R HA 0.006 4.359 4.340 0.022 0.000 0.235 102 R C 2.251 178.487 176.300 -0.107 0.000 1.127 102 R CA 1.240 57.259 56.100 -0.135 0.000 0.968 102 R CB -0.231 29.878 30.300 -0.318 0.000 0.861 102 R HN 0.159 nan 8.270 nan 0.000 0.440 103 A N 1.191 123.912 122.820 -0.166 0.000 1.930 103 A HA -0.071 4.262 4.320 0.022 0.000 0.217 103 A C 2.353 179.799 177.584 -0.229 0.000 1.175 103 A CA 1.533 53.482 52.037 -0.147 0.000 0.627 103 A CB -0.545 18.390 19.000 -0.110 0.000 0.815 103 A HN 0.386 nan 8.150 nan 0.000 0.443 104 A N -0.432 122.127 122.820 -0.434 0.000 1.877 104 A HA -0.016 4.317 4.320 0.022 0.000 0.216 104 A C 2.227 179.599 177.584 -0.352 0.000 1.186 104 A CA 1.789 53.448 52.037 -0.631 0.000 0.620 104 A CB -1.020 17.061 19.000 -1.532 0.000 0.822 104 A HN 0.380 nan 8.150 nan 0.000 0.443 105 V N 0.835 120.583 119.914 -0.277 0.000 2.287 105 V HA -0.288 3.846 4.120 0.022 0.000 0.248 105 V C 2.179 178.100 176.094 -0.289 0.000 1.053 105 V CA 2.420 64.585 62.300 -0.226 0.000 1.027 105 V CB -0.872 30.846 31.823 -0.174 0.000 0.646 105 V HN 0.512 nan 8.190 nan 0.000 0.447 106 D N 0.309 120.558 120.400 -0.251 0.000 2.182 106 D HA -0.135 4.519 4.640 0.022 0.000 0.201 106 D C 2.399 178.628 176.300 -0.118 0.000 0.986 106 D CA 1.714 55.592 54.000 -0.204 0.000 0.847 106 D CB -0.273 40.479 40.800 -0.080 0.000 0.942 106 D HN 0.629 nan 8.370 nan 0.000 0.467 107 S N -0.553 115.082 115.700 -0.109 0.000 2.423 107 S HA -0.009 4.474 4.470 0.022 0.000 0.231 107 S C 1.961 176.537 174.600 -0.040 0.000 1.014 107 S CA 1.397 59.560 58.200 -0.062 0.000 0.965 107 S CB -0.283 62.881 63.200 -0.060 0.000 0.785 107 S HN 0.346 nan 8.310 nan 0.000 0.495 108 G N 0.894 109.665 108.800 -0.047 0.000 2.189 108 G HA2 -0.252 3.721 3.960 0.022 0.000 0.267 108 G HA3 -0.252 3.721 3.960 0.022 0.000 0.267 108 G C 0.560 175.457 174.900 -0.006 0.000 0.975 108 G CA 0.618 45.708 45.100 -0.017 0.000 0.644 108 G HN 0.578 nan 8.290 nan 0.000 0.537 109 L N 0.017 121.235 121.223 -0.007 0.000 2.529 109 L HA 0.355 4.708 4.340 0.022 0.000 0.223 109 L C 1.347 178.243 176.870 0.042 0.000 1.113 109 L CA 0.729 55.578 54.840 0.015 0.000 0.861 109 L CB 0.399 42.468 42.059 0.018 0.000 1.012 109 L HN 0.404 nan 8.230 nan 0.000 0.461 110 V N -4.692 115.244 119.914 0.037 0.000 2.628 110 V HA 0.385 4.519 4.120 0.022 0.000 0.306 110 V C 0.101 176.231 176.094 0.061 0.000 1.045 110 V CA -0.689 61.659 62.300 0.080 0.000 0.905 110 V CB 2.053 33.945 31.823 0.116 0.000 0.997 110 V HN 0.036 nan 8.190 nan 0.000 0.436 111 D N 3.327 123.777 120.400 0.083 0.000 2.305 111 D HA 0.214 4.867 4.640 0.022 0.000 0.206 111 D C 0.335 176.684 176.300 0.083 0.000 0.974 111 D CA 1.286 55.329 54.000 0.071 0.000 0.871 111 D CB 0.538 41.379 40.800 0.069 0.000 0.947 111 D HN 0.604 nan 8.370 nan 0.000 0.516 112 M N 0.677 120.342 119.600 0.109 0.000 2.520 112 M HA 0.411 4.904 4.480 0.022 0.000 0.283 112 M C -0.978 175.414 176.300 0.153 0.000 1.237 112 M CA -0.816 54.557 55.300 0.121 0.000 0.885 112 M CB 3.426 36.100 32.600 0.123 0.000 1.727 112 M HN -0.212 nan 8.290 nan 0.000 0.468 113 I N -2.200 118.457 120.570 0.144 0.000 2.740 113 I HA 0.656 4.839 4.170 0.022 0.000 0.303 113 I C -1.159 175.064 176.117 0.176 0.000 1.044 113 I CA -0.650 60.760 61.300 0.185 0.000 1.064 113 I CB 2.097 40.168 38.000 0.118 0.000 1.249 113 I HN 0.572 nan 8.210 nan 0.000 0.433 114 D N 5.308 125.832 120.400 0.208 0.000 2.233 114 D HA 0.473 5.126 4.640 0.022 0.000 0.240 114 D C -1.303 175.127 176.300 0.216 0.000 1.074 114 D CA -0.249 53.872 54.000 0.202 0.000 0.838 114 D CB 1.672 42.600 40.800 0.214 0.000 1.124 114 D HN 0.554 nan 8.370 nan 0.000 0.475 115 L N 3.307 124.649 121.223 0.199 0.000 2.356 115 L HA 0.321 4.674 4.340 0.022 0.000 0.277 115 L C 0.305 177.310 176.870 0.226 0.000 0.996 115 L CA -0.853 54.135 54.840 0.247 0.000 0.822 115 L CB 2.085 44.238 42.059 0.156 0.000 1.256 115 L HN 0.283 nan 8.230 nan 0.000 0.413 116 E N 2.184 122.557 120.200 0.289 0.000 2.324 116 E HA -0.020 4.343 4.350 0.022 0.000 0.271 116 E C 0.696 177.322 176.600 0.042 0.000 1.028 116 E CA -0.336 56.152 56.400 0.147 0.000 0.890 116 E CB 1.415 31.180 29.700 0.108 0.000 1.004 116 E HN 0.409 nan 8.360 nan 0.000 0.431 117 L N 4.183 125.347 121.223 -0.098 0.000 2.021 117 L HA -0.223 4.131 4.340 0.022 0.000 0.215 117 L C 1.015 177.733 176.870 -0.253 0.000 1.074 117 L CA 1.939 56.609 54.840 -0.284 0.000 0.760 117 L CB -0.195 41.490 42.059 -0.623 0.000 0.889 117 L HN 0.554 nan 8.230 nan 0.000 0.433 118 F N -0.564 119.402 119.950 0.027 0.000 2.663 118 F HA 0.158 4.703 4.527 0.031 0.000 0.299 118 F C 2.035 177.833 175.800 -0.004 0.000 1.143 118 F CA 0.266 58.273 58.000 0.011 0.000 1.387 118 F CB -1.356 37.648 39.000 0.007 0.000 1.019 118 F HN -0.018 nan 8.300 nan 0.000 0.523 119 T N -0.415 114.215 114.554 0.126 0.000 2.833 119 T HA 0.188 4.551 4.350 0.022 0.000 0.269 119 T C 1.074 175.823 174.700 0.082 0.000 1.054 119 T CA 1.374 63.512 62.100 0.063 0.000 1.135 119 T CB -0.401 68.521 68.868 0.090 0.000 0.869 119 T HN 0.449 nan 8.240 nan 0.000 0.466 120 G N 0.530 109.392 108.800 0.104 0.000 2.621 120 G HA2 0.101 4.074 3.960 0.022 0.000 0.355 120 G HA3 0.101 4.074 3.960 0.022 0.000 0.355 120 G C -0.417 174.527 174.900 0.073 0.000 1.509 120 G CA -0.532 44.618 45.100 0.084 0.000 1.000 120 G HN -0.043 nan 8.290 nan 0.000 0.646 121 D N 0.975 121.416 120.400 0.069 0.000 2.117 121 D HA -0.064 4.590 4.640 0.022 0.000 0.197 121 D C 1.884 178.208 176.300 0.040 0.000 0.987 121 D CA 1.431 55.463 54.000 0.054 0.000 0.829 121 D CB 0.235 41.065 40.800 0.051 0.000 0.961 121 D HN 0.460 nan 8.370 nan 0.000 0.460 122 D N 0.371 120.792 120.400 0.036 0.000 2.144 122 D HA -0.094 4.559 4.640 0.022 0.000 0.200 122 D C 1.972 178.287 176.300 0.026 0.000 0.978 122 D CA 0.621 54.637 54.000 0.027 0.000 0.833 122 D CB 0.008 40.821 40.800 0.022 0.000 0.961 122 D HN 0.225 nan 8.370 nan 0.000 0.470 123 E N 0.405 120.626 120.200 0.035 0.000 2.072 123 E HA -0.085 4.278 4.350 0.022 0.000 0.191 123 E C 2.434 179.060 176.600 0.044 0.000 0.985 123 E CA 0.358 56.781 56.400 0.038 0.000 0.801 123 E CB -0.240 29.498 29.700 0.062 0.000 0.750 123 E HN 0.152 nan 8.360 nan 0.000 0.452 124 V N 1.911 121.858 119.914 0.055 0.000 2.261 124 V HA -0.264 3.869 4.120 0.022 0.000 0.246 124 V C 2.350 178.456 176.094 0.019 0.000 1.047 124 V CA 1.839 64.168 62.300 0.048 0.000 1.015 124 V CB -0.429 31.422 31.823 0.046 0.000 0.642 124 V HN 0.214 nan 8.190 nan 0.000 0.446 125 K N 0.223 120.634 120.400 0.017 0.000 2.032 125 K HA -0.183 4.151 4.320 0.022 0.000 0.209 125 K C 2.306 178.910 176.600 0.006 0.000 1.048 125 K CA 1.605 57.897 56.287 0.008 0.000 0.927 125 K CB -0.477 32.033 32.500 0.017 0.000 0.712 125 K HN 0.481 nan 8.250 nan 0.000 0.441 126 A N 0.882 123.709 122.820 0.012 0.000 1.933 126 A HA -0.145 4.189 4.320 0.022 0.000 0.218 126 A C 2.183 179.782 177.584 0.026 0.000 1.175 126 A CA 2.023 54.070 52.037 0.016 0.000 0.628 126 A CB -0.790 18.209 19.000 -0.001 0.000 0.814 126 A HN 0.280 nan 8.150 nan 0.000 0.444 127 T N -0.661 113.898 114.554 0.008 0.000 2.942 127 T HA -0.031 4.332 4.350 0.022 0.000 0.265 127 T C 1.850 176.551 174.700 0.003 0.000 1.062 127 T CA 1.170 63.281 62.100 0.017 0.000 1.139 127 T CB -0.270 68.592 68.868 -0.009 0.000 0.883 127 T HN 0.140 nan 8.240 nan 0.000 0.468 128 V N 1.770 121.645 119.914 -0.066 0.000 2.287 128 V HA -0.133 4.000 4.120 0.022 0.000 0.248 128 V C 2.887 178.787 176.094 -0.323 0.000 1.053 128 V CA 2.105 64.259 62.300 -0.244 0.000 1.027 128 V CB -1.366 30.323 31.823 -0.224 0.000 0.646 128 V HN 0.588 nan 8.190 nan 0.000 0.447 129 G N -1.753 106.985 108.800 -0.104 0.000 2.440 129 G HA2 -0.339 3.635 3.960 0.022 0.000 0.218 129 G HA3 -0.339 3.635 3.960 0.022 0.000 0.218 129 G C 1.569 176.523 174.900 0.091 0.000 1.154 129 G CA 1.169 46.270 45.100 0.001 0.000 0.767 129 G HN 0.532 nan 8.290 nan 0.000 0.552 130 Y N 1.926 122.225 120.300 -0.002 0.000 2.145 130 Y HA 0.027 4.590 4.550 0.021 0.000 0.286 130 Y C 2.977 178.969 175.900 0.154 0.000 1.145 130 Y CA 1.237 59.386 58.100 0.081 0.000 1.148 130 Y CB -0.418 38.059 38.460 0.028 0.000 0.981 130 Y HN 0.255 nan 8.280 nan 0.000 0.507 131 A N -0.464 122.422 122.820 0.111 0.000 1.883 131 A HA -0.262 4.072 4.320 0.022 0.000 0.217 131 A C 1.985 179.659 177.584 0.151 0.000 1.186 131 A CA 2.125 54.202 52.037 0.067 0.000 0.624 131 A CB -1.343 17.672 19.000 0.025 0.000 0.822 131 A HN 0.746 nan 8.150 nan 0.000 0.444 132 H N -1.325 117.770 119.070 0.042 0.000 2.421 132 H HA -0.141 4.425 4.556 0.018 0.000 0.298 132 H C 2.268 177.576 175.328 -0.033 0.000 1.087 132 H CA 1.119 57.175 56.048 0.012 0.000 1.330 132 H CB 0.066 29.838 29.762 0.018 0.000 1.388 132 H HN 0.698 nan 8.280 nan 0.000 0.526 133 Q N 0.892 120.726 119.800 0.057 0.000 2.291 133 Q HA -0.170 4.184 4.340 0.022 0.000 0.206 133 Q C 0.499 176.296 176.000 -0.337 0.000 0.976 133 Q CA 1.401 57.114 55.803 -0.150 0.000 0.875 133 Q CB 0.182 28.776 28.738 -0.239 0.000 0.927 133 Q HN 0.658 nan 8.270 nan 0.000 0.450 134 H N -0.148 118.840 119.070 -0.137 0.000 2.528 134 H HA 0.257 4.825 4.556 0.020 0.000 0.282 134 H C -0.495 174.798 175.328 -0.059 0.000 1.097 134 H CA -0.092 55.877 56.048 -0.131 0.000 1.121 134 H CB 0.526 30.162 29.762 -0.211 0.000 1.590 134 H HN 0.238 nan 8.280 nan 0.000 0.553 135 N N 0.402 119.131 118.700 0.048 0.000 2.735 135 N HA -0.155 4.598 4.740 0.022 0.000 0.248 135 N C -0.893 174.654 175.510 0.062 0.000 1.083 135 N CA 0.573 53.645 53.050 0.036 0.000 0.703 135 N CB -1.293 37.196 38.487 0.005 0.000 1.005 135 N HN 0.127 nan 8.380 nan 0.000 0.550 136 V N 0.323 120.298 119.914 0.102 0.000 2.427 136 V HA 0.663 4.797 4.120 0.022 0.000 0.286 136 V C 0.830 177.020 176.094 0.160 0.000 1.034 136 V CA -0.758 61.602 62.300 0.100 0.000 0.893 136 V CB 1.757 33.619 31.823 0.066 0.000 0.982 136 V HN 0.361 nan 8.190 nan 0.000 0.452 137 A N 4.787 127.684 122.820 0.129 0.000 2.304 137 A HA 0.752 5.085 4.320 0.022 0.000 0.271 137 A C -0.454 177.222 177.584 0.154 0.000 1.091 137 A CA -0.394 51.736 52.037 0.154 0.000 0.812 137 A CB 0.931 19.990 19.000 0.098 0.000 1.056 137 A HN 0.686 nan 8.150 nan 0.000 0.489 138 V N 2.764 122.783 119.914 0.175 0.000 2.409 138 V HA 0.296 4.430 4.120 0.022 0.000 0.291 138 V C -0.287 175.878 176.094 0.119 0.000 1.020 138 V CA -0.138 62.240 62.300 0.130 0.000 0.848 138 V CB 1.243 33.118 31.823 0.086 0.000 0.990 138 V HN 0.705 nan 8.190 nan 0.000 0.430 139 I N 5.476 126.117 120.570 0.119 0.000 2.312 139 I HA 0.379 4.562 4.170 0.022 0.000 0.291 139 I C 0.063 176.245 176.117 0.108 0.000 1.031 139 I CA 0.043 61.411 61.300 0.114 0.000 1.293 139 I CB 1.190 39.273 38.000 0.138 0.000 1.403 139 I HN 0.557 nan 8.210 nan 0.000 0.484 140 M N 7.232 126.876 119.600 0.074 0.000 2.180 140 M HA 0.357 4.850 4.480 0.022 0.000 0.350 140 M C -0.258 176.051 176.300 0.016 0.000 1.125 140 M CA -0.144 55.185 55.300 0.048 0.000 1.031 140 M CB 1.056 33.664 32.600 0.014 0.000 1.623 140 M HN 0.682 nan 8.290 nan 0.000 0.451 141 S N 4.401 120.113 115.700 0.021 0.000 2.599 141 S HA 0.677 5.161 4.470 0.022 0.000 0.294 141 S C -1.106 173.407 174.600 -0.144 0.000 1.094 141 S CA -0.896 57.280 58.200 -0.040 0.000 0.931 141 S CB 2.033 65.320 63.200 0.145 0.000 1.093 141 S HN 0.868 nan 8.310 nan 0.000 0.488 142 N N 0.449 118.913 118.700 -0.393 0.000 2.371 142 N HA 0.346 5.099 4.740 0.022 0.000 0.280 142 N C -2.257 172.881 175.510 -0.620 0.000 1.084 142 N CA -0.310 52.552 53.050 -0.313 0.000 0.892 142 N CB 1.763 40.130 38.487 -0.201 0.000 1.653 142 N HN 0.872 nan 8.380 nan 0.000 0.480 143 H N 0.275 119.370 119.070 0.041 0.000 2.771 143 H HA 0.321 4.891 4.556 0.023 0.000 0.361 143 H C -1.352 173.992 175.328 0.027 0.000 1.108 143 H CA -0.642 55.407 56.048 0.002 0.000 1.201 143 H CB 1.983 31.812 29.762 0.112 0.000 1.681 143 H HN 0.315 nan 8.280 nan 0.000 0.534 144 D N 2.722 123.123 120.400 0.003 0.000 2.420 144 D HA 0.122 4.775 4.640 0.022 0.000 0.255 144 D C -0.278 175.910 176.300 -0.187 0.000 1.185 144 D CA -0.414 53.574 54.000 -0.020 0.000 0.904 144 D CB 0.327 41.128 40.800 0.002 0.000 1.102 144 D HN 0.460 nan 8.370 nan 0.000 0.534 145 F N 1.497 121.218 119.950 -0.381 0.000 2.802 145 F HA 0.020 4.561 4.527 0.023 0.000 0.300 145 F C 1.886 177.413 175.800 -0.453 0.000 1.168 145 F CA 0.508 58.249 58.000 -0.431 0.000 1.433 145 F CB 0.365 39.089 39.000 -0.460 0.000 1.115 145 F HN 0.475 nan 8.300 nan 0.000 0.582 146 H N -0.347 118.802 119.070 0.132 0.000 2.615 146 H HA 0.255 4.826 4.556 0.024 0.000 0.275 146 H C 0.544 175.893 175.328 0.036 0.000 0.981 146 H CA 0.445 56.541 56.048 0.080 0.000 1.252 146 H CB 0.360 30.163 29.762 0.069 0.000 1.447 146 H HN 0.211 nan 8.280 nan 0.000 0.498 147 K N -0.126 120.325 120.400 0.085 0.000 2.556 147 K HA 0.408 4.741 4.320 0.022 0.000 0.289 147 K C -1.310 175.293 176.600 0.004 0.000 1.040 147 K CA -0.801 55.515 56.287 0.048 0.000 0.894 147 K CB 1.592 34.132 32.500 0.067 0.000 1.547 147 K HN -0.252 nan 8.250 nan 0.000 0.417 148 T N 2.882 117.435 114.554 -0.001 0.000 2.788 148 T HA 0.368 4.731 4.350 0.022 0.000 0.296 148 T C -2.510 172.190 174.700 -0.000 0.000 1.009 148 T CA -1.228 60.863 62.100 -0.014 0.000 0.949 148 T CB 1.105 69.959 68.868 -0.024 0.000 0.946 148 T HN 0.370 nan 8.240 nan 0.000 0.453 149 P HA 0.307 nan 4.420 nan 0.000 0.271 149 P C -0.287 177.017 177.300 0.006 0.000 1.233 149 P CA -0.541 62.566 63.100 0.012 0.000 0.789 149 P CB 0.363 32.077 31.700 0.022 0.000 0.951 150 A N 1.249 124.074 122.820 0.009 0.000 2.507 150 A HA 0.308 4.641 4.320 0.022 0.000 0.235 150 A C 1.711 179.300 177.584 0.008 0.000 1.070 150 A CA 0.459 52.501 52.037 0.007 0.000 0.768 150 A CB -0.632 18.374 19.000 0.009 0.000 1.011 150 A HN 0.605 nan 8.150 nan 0.000 0.502 151 A N 1.248 124.072 122.820 0.007 0.000 1.917 151 A HA -0.176 4.157 4.320 0.022 0.000 0.219 151 A C 1.694 179.291 177.584 0.022 0.000 1.182 151 A CA 2.283 54.326 52.037 0.011 0.000 0.633 151 A CB -0.692 18.315 19.000 0.012 0.000 0.819 151 A HN 0.890 nan 8.150 nan 0.000 0.448 152 E N -0.262 119.952 120.200 0.024 0.000 2.153 152 E HA -0.149 4.215 4.350 0.022 0.000 0.194 152 E C 1.857 178.468 176.600 0.018 0.000 0.988 152 E CA 1.314 57.730 56.400 0.028 0.000 0.811 152 E CB -0.244 29.472 29.700 0.027 0.000 0.746 152 E HN 0.748 nan 8.360 nan 0.000 0.466 153 E N 0.948 121.159 120.200 0.018 0.000 2.072 153 E HA -0.099 4.264 4.350 0.022 0.000 0.191 153 E C 1.789 178.404 176.600 0.025 0.000 0.985 153 E CA 0.922 57.337 56.400 0.024 0.000 0.801 153 E CB -0.224 29.494 29.700 0.029 0.000 0.750 153 E HN 0.321 nan 8.360 nan 0.000 0.452 154 I N -0.220 120.361 120.570 0.017 0.000 2.163 154 I HA -0.275 3.908 4.170 0.022 0.000 0.243 154 I C 2.242 178.361 176.117 0.004 0.000 1.085 154 I CA 0.963 62.268 61.300 0.008 0.000 1.347 154 I CB -0.367 37.634 38.000 0.001 0.000 1.044 154 I HN 0.041 nan 8.210 nan 0.000 0.408 155 V N 0.395 120.317 119.914 0.013 0.000 2.332 155 V HA -0.327 3.806 4.120 0.022 0.000 0.248 155 V C 2.470 178.534 176.094 -0.051 0.000 1.055 155 V CA 1.874 64.182 62.300 0.013 0.000 1.038 155 V CB -0.775 31.084 31.823 0.061 0.000 0.651 155 V HN 0.474 nan 8.190 nan 0.000 0.450 156 Q N -0.472 119.298 119.800 -0.050 0.000 2.077 156 Q HA -0.255 4.098 4.340 0.022 0.000 0.206 156 Q C 2.537 178.508 176.000 -0.048 0.000 0.989 156 Q CA 1.971 57.734 55.803 -0.066 0.000 0.853 156 Q CB -0.217 28.512 28.738 -0.014 0.000 0.907 156 Q HN 0.597 nan 8.270 nan 0.000 0.418 157 R N 0.055 120.544 120.500 -0.018 0.000 2.075 157 R HA -0.081 4.272 4.340 0.022 0.000 0.232 157 R C 2.367 178.615 176.300 -0.086 0.000 1.126 157 R CA 0.965 57.037 56.100 -0.047 0.000 0.963 157 R CB -0.292 29.989 30.300 -0.031 0.000 0.858 157 R HN 0.235 nan 8.270 nan 0.000 0.435 158 L N 0.303 121.490 121.223 -0.059 0.000 2.046 158 L HA -0.174 4.179 4.340 0.022 0.000 0.208 158 L C 2.589 179.432 176.870 -0.045 0.000 1.077 158 L CA 1.439 56.253 54.840 -0.043 0.000 0.747 158 L CB -0.347 41.709 42.059 -0.005 0.000 0.896 158 L HN 0.143 nan 8.230 nan 0.000 0.432 159 R N -0.024 120.427 120.500 -0.081 0.000 2.081 159 R HA -0.189 4.164 4.340 0.022 0.000 0.235 159 R C 2.333 178.587 176.300 -0.076 0.000 1.131 159 R CA 1.306 57.339 56.100 -0.112 0.000 0.960 159 R CB -0.265 29.871 30.300 -0.273 0.000 0.856 159 R HN 0.272 nan 8.270 nan 0.000 0.436 160 K N 0.822 121.177 120.400 -0.076 0.000 2.097 160 K HA -0.117 4.217 4.320 0.022 0.000 0.206 160 K C 2.083 178.647 176.600 -0.059 0.000 1.049 160 K CA 1.318 57.570 56.287 -0.058 0.000 0.933 160 K CB 0.045 32.512 32.500 -0.055 0.000 0.717 160 K HN 0.101 nan 8.250 nan 0.000 0.442 161 M N 0.512 120.068 119.600 -0.074 0.000 2.117 161 M HA -0.217 4.276 4.480 0.022 0.000 0.262 161 M C 2.227 178.519 176.300 -0.013 0.000 1.065 161 M CA 1.697 56.964 55.300 -0.056 0.000 1.114 161 M CB -0.227 32.338 32.600 -0.059 0.000 1.361 161 M HN 0.212 nan 8.290 nan 0.000 0.408 162 Q N -0.055 119.743 119.800 -0.004 0.000 2.050 162 Q HA -0.227 4.127 4.340 0.022 0.000 0.202 162 Q C 1.995 178.008 176.000 0.022 0.000 0.980 162 Q CA 1.548 57.364 55.803 0.021 0.000 0.840 162 Q CB -0.288 28.468 28.738 0.031 0.000 0.898 162 Q HN 0.564 nan 8.270 nan 0.000 0.424 163 E N 0.875 121.079 120.200 0.007 0.000 2.118 163 E HA -0.191 4.172 4.350 0.022 0.000 0.195 163 E C 1.623 178.233 176.600 0.017 0.000 0.992 163 E CA 0.788 57.195 56.400 0.011 0.000 0.804 163 E CB 0.009 29.709 29.700 -0.001 0.000 0.741 163 E HN 0.323 nan 8.360 nan 0.000 0.458 164 L N -0.620 120.608 121.223 0.009 0.000 2.599 164 L HA 0.144 4.497 4.340 0.022 0.000 0.230 164 L C 1.324 178.208 176.870 0.023 0.000 1.141 164 L CA 0.473 55.319 54.840 0.012 0.000 0.877 164 L CB 0.215 42.272 42.059 -0.003 0.000 1.009 164 L HN 0.443 nan 8.230 nan 0.000 0.447 165 G N -0.103 108.723 108.800 0.043 0.000 2.141 165 G HA2 -0.234 3.740 3.960 0.022 0.000 0.231 165 G HA3 -0.234 3.740 3.960 0.022 0.000 0.231 165 G C 0.425 175.393 174.900 0.112 0.000 0.984 165 G CA -0.124 45.027 45.100 0.085 0.000 0.660 165 G HN 0.470 nan 8.290 nan 0.000 0.525 166 A N 0.216 123.079 122.820 0.071 0.000 2.565 166 A HA 0.429 4.762 4.320 0.022 0.000 0.237 166 A C 1.364 179.017 177.584 0.114 0.000 1.053 166 A CA 1.080 53.166 52.037 0.082 0.000 0.755 166 A CB 0.268 19.297 19.000 0.048 0.000 0.980 166 A HN 0.312 nan 8.150 nan 0.000 0.506 167 D N 0.997 121.483 120.400 0.144 0.000 2.149 167 D HA -0.001 4.652 4.640 0.022 0.000 0.201 167 D C 0.225 176.568 176.300 0.072 0.000 0.972 167 D CA 1.579 55.644 54.000 0.108 0.000 0.835 167 D CB 0.099 40.969 40.800 0.116 0.000 0.966 167 D HN 0.577 nan 8.370 nan 0.000 0.476 168 I N 1.409 122.023 120.570 0.074 0.000 2.517 168 I HA 0.199 4.382 4.170 0.022 0.000 0.280 168 I C -2.695 173.455 176.117 0.055 0.000 1.061 168 I CA -2.035 59.301 61.300 0.060 0.000 1.091 168 I CB 2.699 40.736 38.000 0.061 0.000 1.205 168 I HN -0.393 nan 8.210 nan 0.000 0.459 169 P HA 0.077 nan 4.420 nan 0.000 0.266 169 P C -0.874 176.439 177.300 0.022 0.000 1.195 169 P CA -0.115 62.996 63.100 0.018 0.000 0.768 169 P CB 0.587 32.294 31.700 0.011 0.000 0.838 170 K N 3.737 124.136 120.400 -0.002 0.000 2.535 170 K HA 0.589 4.922 4.320 0.022 0.000 0.250 170 K C -1.838 174.704 176.600 -0.096 0.000 0.948 170 K CA -0.699 55.589 56.287 0.001 0.000 0.796 170 K CB 1.460 33.998 32.500 0.064 0.000 1.216 170 K HN 0.410 nan 8.250 nan 0.000 0.432 171 I N 2.544 123.056 120.570 -0.096 0.000 2.686 171 I HA 0.615 4.798 4.170 0.022 0.000 0.295 171 I C -1.684 174.339 176.117 -0.157 0.000 1.114 171 I CA -0.498 60.697 61.300 -0.175 0.000 1.038 171 I CB 2.120 40.050 38.000 -0.117 0.000 1.238 171 I HN 0.806 nan 8.210 nan 0.000 0.420 172 A N 7.068 129.748 122.820 -0.235 0.000 2.374 172 A HA 0.807 5.140 4.320 0.022 0.000 0.305 172 A C -1.359 176.095 177.584 -0.218 0.000 1.053 172 A CA -0.472 51.448 52.037 -0.194 0.000 0.726 172 A CB 1.593 20.485 19.000 -0.180 0.000 1.229 172 A HN 0.839 nan 8.150 nan 0.000 0.431 173 V N -0.207 119.589 119.914 -0.196 0.000 3.078 173 V HA 0.883 5.016 4.120 0.022 0.000 0.311 173 V C -0.579 175.400 176.094 -0.191 0.000 1.138 173 V CA -0.975 61.219 62.300 -0.177 0.000 1.007 173 V CB 1.868 33.631 31.823 -0.099 0.000 1.045 173 V HN 1.054 nan 8.190 nan 0.000 0.432 174 M N 5.496 124.994 119.600 -0.169 0.000 2.088 174 M HA 0.650 5.144 4.480 0.022 0.000 0.346 174 M C -2.756 173.504 176.300 -0.067 0.000 1.111 174 M CA -2.357 52.862 55.300 -0.135 0.000 1.017 174 M CB 1.545 34.073 32.600 -0.119 0.000 1.568 174 M HN 0.618 nan 8.290 nan 0.000 0.445 175 P HA 0.165 nan 4.420 nan 0.000 0.280 175 P C -0.947 176.343 177.300 -0.016 0.000 1.244 175 P CA -0.039 63.041 63.100 -0.034 0.000 0.784 175 P CB 1.031 32.709 31.700 -0.037 0.000 0.913 176 Q N 0.672 120.468 119.800 -0.007 0.000 2.352 176 Q HA 0.128 4.481 4.340 0.022 0.000 0.212 176 Q C 0.844 176.843 176.000 -0.001 0.000 0.888 176 Q CA 0.834 56.638 55.803 0.002 0.000 0.934 176 Q CB 0.526 29.270 28.738 0.010 0.000 1.093 176 Q HN 0.645 nan 8.270 nan 0.000 0.523 177 T N -3.698 110.852 114.554 -0.007 0.000 2.841 177 T HA 0.413 4.777 4.350 0.022 0.000 0.296 177 T C 0.707 175.399 174.700 -0.014 0.000 1.166 177 T CA -0.811 61.284 62.100 -0.008 0.000 1.007 177 T CB 1.758 70.621 68.868 -0.008 0.000 1.253 177 T HN -0.339 nan 8.240 nan 0.000 0.511 178 K N 0.650 121.042 120.400 -0.014 0.000 2.097 178 K HA 0.046 4.380 4.320 0.022 0.000 0.206 178 K C 2.471 179.056 176.600 -0.026 0.000 1.049 178 K CA 1.636 57.911 56.287 -0.019 0.000 0.933 178 K CB -1.197 31.294 32.500 -0.016 0.000 0.717 178 K HN 0.771 nan 8.250 nan 0.000 0.442 179 A N 2.043 124.850 122.820 -0.022 0.000 1.978 179 A HA -0.193 4.140 4.320 0.022 0.000 0.220 179 A C 1.678 179.244 177.584 -0.031 0.000 1.170 179 A CA 1.881 53.902 52.037 -0.026 0.000 0.636 179 A CB -0.376 18.613 19.000 -0.018 0.000 0.810 179 A HN 0.204 nan 8.150 nan 0.000 0.448 180 D N -0.290 120.093 120.400 -0.028 0.000 2.178 180 D HA -0.089 4.564 4.640 0.022 0.000 0.201 180 D C 2.038 178.312 176.300 -0.044 0.000 0.980 180 D CA 1.290 55.272 54.000 -0.031 0.000 0.842 180 D CB -0.329 40.456 40.800 -0.025 0.000 0.948 180 D HN 0.256 nan 8.370 nan 0.000 0.472 181 V N 1.068 120.953 119.914 -0.047 0.000 2.295 181 V HA -0.217 3.917 4.120 0.022 0.000 0.246 181 V C 2.637 178.681 176.094 -0.084 0.000 1.049 181 V CA 1.132 63.396 62.300 -0.060 0.000 1.024 181 V CB -0.518 31.273 31.823 -0.054 0.000 0.648 181 V HN 0.208 nan 8.190 nan 0.000 0.447 182 L N -0.307 120.866 121.223 -0.084 0.000 2.083 182 L HA -0.181 4.173 4.340 0.022 0.000 0.209 182 L C 2.629 179.442 176.870 -0.095 0.000 1.083 182 L CA 1.847 56.622 54.840 -0.109 0.000 0.752 182 L CB -1.105 40.903 42.059 -0.085 0.000 0.899 182 L HN 0.350 nan 8.230 nan 0.000 0.433 183 T N 0.389 114.905 114.554 -0.063 0.000 2.708 183 T HA -0.183 4.181 4.350 0.022 0.000 0.266 183 T C 1.918 176.589 174.700 -0.049 0.000 1.037 183 T CA 1.124 63.196 62.100 -0.046 0.000 1.146 183 T CB -0.196 68.653 68.868 -0.031 0.000 0.865 183 T HN 0.182 nan 8.240 nan 0.000 0.435 184 L N 0.984 122.173 121.223 -0.057 0.000 2.046 184 L HA -0.033 4.320 4.340 0.022 0.000 0.208 184 L C 2.195 179.027 176.870 -0.063 0.000 1.077 184 L CA 1.779 56.588 54.840 -0.053 0.000 0.747 184 L CB -0.996 41.030 42.059 -0.055 0.000 0.896 184 L HN 0.345 nan 8.230 nan 0.000 0.432 185 L N -0.635 120.516 121.223 -0.120 0.000 2.046 185 L HA -0.206 4.147 4.340 0.022 0.000 0.208 185 L C 2.490 179.281 176.870 -0.131 0.000 1.077 185 L CA 1.591 56.312 54.840 -0.197 0.000 0.747 185 L CB -0.914 40.879 42.059 -0.443 0.000 0.896 185 L HN 0.244 nan 8.230 nan 0.000 0.432 186 T N -0.021 114.472 114.554 -0.102 0.000 2.708 186 T HA -0.188 4.175 4.350 0.022 0.000 0.266 186 T C 2.018 176.723 174.700 0.008 0.000 1.037 186 T CA 1.424 63.502 62.100 -0.037 0.000 1.146 186 T CB -0.218 68.632 68.868 -0.031 0.000 0.865 186 T HN 0.454 nan 8.240 nan 0.000 0.435 187 A N 1.152 123.975 122.820 0.005 0.000 1.940 187 A HA -0.145 4.188 4.320 0.022 0.000 0.219 187 A C 2.538 180.152 177.584 0.051 0.000 1.176 187 A CA 2.176 54.231 52.037 0.031 0.000 0.631 187 A CB -1.231 17.779 19.000 0.017 0.000 0.814 187 A HN 0.496 nan 8.150 nan 0.000 0.446 188 T N -0.357 114.223 114.554 0.044 0.000 2.708 188 T HA -0.125 4.238 4.350 0.022 0.000 0.266 188 T C 1.893 176.654 174.700 0.102 0.000 1.037 188 T CA 1.593 63.737 62.100 0.074 0.000 1.146 188 T CB -0.510 68.409 68.868 0.085 0.000 0.865 188 T HN 0.160 nan 8.240 nan 0.000 0.435 189 V N 1.665 121.650 119.914 0.118 0.000 2.287 189 V HA -0.200 3.933 4.120 0.022 0.000 0.248 189 V C 2.565 178.708 176.094 0.082 0.000 1.053 189 V CA 1.764 64.142 62.300 0.131 0.000 1.027 189 V CB -0.601 31.321 31.823 0.164 0.000 0.646 189 V HN 0.553 nan 8.190 nan 0.000 0.447 190 E N -0.645 119.600 120.200 0.075 0.000 2.077 190 E HA -0.291 4.072 4.350 0.022 0.000 0.193 190 E C 2.117 178.773 176.600 0.093 0.000 0.989 190 E CA 1.689 58.130 56.400 0.069 0.000 0.800 190 E CB -0.261 29.491 29.700 0.088 0.000 0.746 190 E HN 0.494 nan 8.360 nan 0.000 0.452 191 M N 1.192 120.875 119.600 0.138 0.000 2.080 191 M HA -0.234 4.259 4.480 0.022 0.000 0.260 191 M C 2.213 178.582 176.300 0.114 0.000 1.068 191 M CA 1.776 57.192 55.300 0.195 0.000 1.109 191 M CB -0.207 32.480 32.600 0.145 0.000 1.342 191 M HN -0.102 nan 8.290 nan 0.000 0.405 192 Q N 0.578 120.423 119.800 0.074 0.000 2.061 192 Q HA -0.244 4.109 4.340 0.022 0.000 0.204 192 Q C 1.848 177.849 176.000 0.001 0.000 0.984 192 Q CA 2.640 58.469 55.803 0.044 0.000 0.846 192 Q CB -0.465 28.304 28.738 0.051 0.000 0.902 192 Q HN 0.821 nan 8.270 nan 0.000 0.421 193 E N -1.354 118.833 120.200 -0.022 0.000 2.230 193 E HA -0.109 4.254 4.350 0.022 0.000 0.192 193 E C 1.927 178.435 176.600 -0.153 0.000 0.987 193 E CA 0.587 56.949 56.400 -0.063 0.000 0.841 193 E CB -0.067 29.607 29.700 -0.044 0.000 0.783 193 E HN 0.228 nan 8.360 nan 0.000 0.481 194 R N -1.076 119.256 120.500 -0.281 0.000 2.103 194 R HA 0.125 4.478 4.340 0.022 0.000 0.212 194 R C 1.037 176.898 176.300 -0.731 0.000 1.107 194 R CA 1.055 56.756 56.100 -0.665 0.000 1.025 194 R CB 0.174 29.720 30.300 -1.255 0.000 0.929 194 R HN 0.206 nan 8.270 nan 0.000 0.456 195 Y N -0.804 119.507 120.300 0.018 0.000 2.512 195 Y HA 0.444 5.003 4.550 0.015 0.000 0.268 195 Y C 0.546 176.456 175.900 0.016 0.000 1.102 195 Y CA -0.709 57.401 58.100 0.016 0.000 1.261 195 Y CB 0.110 38.580 38.460 0.016 0.000 1.250 195 Y HN -0.076 nan 8.280 nan 0.000 0.506 196 A N 1.653 124.552 122.820 0.131 0.000 2.511 196 A HA 0.276 4.609 4.320 0.022 0.000 0.242 196 A C 0.177 177.797 177.584 0.061 0.000 1.069 196 A CA 0.670 52.763 52.037 0.094 0.000 0.763 196 A CB -0.253 18.790 19.000 0.071 0.000 1.001 196 A HN 0.468 nan 8.150 nan 0.000 0.498 197 D N 0.479 120.913 120.400 0.057 0.000 2.620 197 D HA 0.172 4.825 4.640 0.022 0.000 0.260 197 D C 0.175 176.495 176.300 0.033 0.000 1.367 197 D CA -0.238 53.786 54.000 0.040 0.000 0.805 197 D CB -0.093 40.731 40.800 0.040 0.000 1.096 197 D HN 0.726 nan 8.370 nan 0.000 0.488 198 R N -1.732 118.790 120.500 0.036 0.000 2.741 198 R HA 0.596 4.950 4.340 0.022 0.000 0.274 198 R C -3.381 172.939 176.300 0.034 0.000 1.029 198 R CA -1.603 54.515 56.100 0.032 0.000 0.880 198 R CB -0.119 30.202 30.300 0.035 0.000 1.264 198 R HN -0.293 nan 8.270 nan 0.000 0.465 199 P HA 0.219 nan 4.420 nan 0.000 0.271 199 P C -0.572 176.751 177.300 0.038 0.000 1.218 199 P CA -0.328 62.790 63.100 0.031 0.000 0.780 199 P CB 0.474 32.189 31.700 0.025 0.000 0.901 200 I N -0.927 119.668 120.570 0.041 0.000 2.785 200 I HA 0.631 4.815 4.170 0.022 0.000 0.302 200 I C -1.069 175.078 176.117 0.050 0.000 1.069 200 I CA -1.336 59.991 61.300 0.045 0.000 1.045 200 I CB 2.237 40.266 38.000 0.047 0.000 1.236 200 I HN 0.102 nan 8.210 nan 0.000 0.429 201 I N 3.799 124.403 120.570 0.056 0.000 2.406 201 I HA 0.463 4.646 4.170 0.022 0.000 0.290 201 I C -0.295 175.860 176.117 0.064 0.000 0.999 201 I CA -0.319 61.026 61.300 0.075 0.000 1.124 201 I CB 2.209 40.277 38.000 0.113 0.000 1.289 201 I HN 0.793 nan 8.210 nan 0.000 0.441 202 T N 4.845 119.437 114.554 0.064 0.000 2.900 202 T HA 0.848 5.211 4.350 0.022 0.000 0.295 202 T C -0.628 174.098 174.700 0.043 0.000 1.044 202 T CA -0.846 61.276 62.100 0.036 0.000 0.995 202 T CB 2.071 70.955 68.868 0.028 0.000 1.072 202 T HN 0.638 nan 8.240 nan 0.000 0.473 203 M N 0.472 120.075 119.600 0.005 0.000 2.413 203 M HA 0.625 5.118 4.480 0.022 0.000 0.287 203 M C -1.300 174.968 176.300 -0.054 0.000 1.186 203 M CA -0.831 54.467 55.300 -0.003 0.000 0.927 203 M CB 2.228 34.842 32.600 0.024 0.000 1.715 203 M HN 0.572 nan 8.290 nan 0.000 0.478 204 S N 3.517 119.187 115.700 -0.050 0.000 2.438 204 S HA 0.644 5.127 4.470 0.022 0.000 0.293 204 S C -0.160 174.393 174.600 -0.080 0.000 1.141 204 S CA -0.694 57.462 58.200 -0.072 0.000 1.080 204 S CB 0.558 63.723 63.200 -0.057 0.000 0.978 204 S HN 0.778 nan 8.310 nan 0.000 0.479 205 M N 3.508 123.032 119.600 -0.127 0.000 2.036 205 M HA 0.327 4.820 4.480 0.022 0.000 0.276 205 M C 0.806 177.060 176.300 -0.076 0.000 1.262 205 M CA 0.190 55.409 55.300 -0.135 0.000 1.097 205 M CB 0.418 32.871 32.600 -0.245 0.000 1.386 205 M HN 1.072 nan 8.290 nan 0.000 0.482 206 S N -0.810 114.859 115.700 -0.052 0.000 3.918 206 S HA -0.181 4.303 4.470 0.022 0.000 0.653 206 S C 0.359 174.953 174.600 -0.010 0.000 1.661 206 S CA 0.586 58.774 58.200 -0.019 0.000 1.805 206 S CB -0.507 62.684 63.200 -0.015 0.000 0.331 206 S HN 0.964 nan 8.310 nan 0.000 1.611 207 K N 0.242 120.642 120.400 -0.001 0.000 2.103 207 K HA -0.110 4.223 4.320 0.022 0.000 0.207 207 K C 2.168 178.767 176.600 -0.002 0.000 1.048 207 K CA 2.146 58.435 56.287 0.003 0.000 0.930 207 K CB -0.932 31.572 32.500 0.006 0.000 0.716 207 K HN 0.719 nan 8.250 nan 0.000 0.444 208 T N -0.513 114.037 114.554 -0.006 0.000 2.833 208 T HA -0.098 4.266 4.350 0.022 0.000 0.269 208 T C 1.611 176.303 174.700 -0.015 0.000 1.054 208 T CA 1.333 63.427 62.100 -0.010 0.000 1.135 208 T CB -0.191 68.670 68.868 -0.012 0.000 0.869 208 T HN 0.455 nan 8.240 nan 0.000 0.466 209 G N 0.398 109.186 108.800 -0.020 0.000 3.042 209 G HA2 0.147 4.121 3.960 0.022 0.000 0.212 209 G HA3 0.147 4.121 3.960 0.022 0.000 0.212 209 G C 1.468 176.362 174.900 -0.010 0.000 1.166 209 G CA -0.149 44.937 45.100 -0.024 0.000 0.767 209 G HN 0.383 nan 8.290 nan 0.000 0.546 210 V N 0.998 120.912 119.914 -0.000 0.000 2.380 210 V HA -0.232 3.901 4.120 0.022 0.000 0.251 210 V C 2.602 178.709 176.094 0.021 0.000 1.063 210 V CA 1.650 63.958 62.300 0.013 0.000 1.055 210 V CB -0.351 31.481 31.823 0.015 0.000 0.657 210 V HN 0.437 nan 8.190 nan 0.000 0.455 211 I N 1.173 121.752 120.570 0.015 0.000 2.315 211 I HA -0.244 3.940 4.170 0.022 0.000 0.251 211 I C 2.636 178.774 176.117 0.034 0.000 1.125 211 I CA 1.998 63.313 61.300 0.025 0.000 1.392 211 I CB -0.379 37.630 38.000 0.015 0.000 1.065 211 I HN 0.480 nan 8.210 nan 0.000 0.424 212 S N 0.123 115.833 115.700 0.018 0.000 2.447 212 S HA -0.145 4.338 4.470 0.022 0.000 0.233 212 S C 2.087 176.720 174.600 0.056 0.000 1.006 212 S CA 0.709 58.925 58.200 0.027 0.000 0.957 212 S CB -0.555 62.645 63.200 -0.001 0.000 0.773 212 S HN 0.544 nan 8.310 nan 0.000 0.507 213 R N 0.285 120.818 120.500 0.054 0.000 2.127 213 R HA 0.314 4.667 4.340 0.022 0.000 0.217 213 R C 2.075 178.413 176.300 0.064 0.000 1.074 213 R CA 0.936 57.076 56.100 0.068 0.000 0.991 213 R CB -0.302 30.038 30.300 0.068 0.000 0.895 213 R HN 0.405 nan 8.270 nan 0.000 0.450 214 L N -0.505 120.755 121.223 0.061 0.000 2.200 214 L HA 0.185 4.539 4.340 0.022 0.000 0.200 214 L C 1.554 178.468 176.870 0.073 0.000 1.072 214 L CA 0.498 55.373 54.840 0.058 0.000 0.787 214 L CB -0.021 42.068 42.059 0.050 0.000 0.957 214 L HN 0.074 nan 8.230 nan 0.000 0.459 215 A N -0.233 122.644 122.820 0.096 0.000 2.842 215 A HA 0.429 4.762 4.320 0.022 0.000 0.298 215 A C 1.437 179.147 177.584 0.211 0.000 1.293 215 A CA 0.302 52.419 52.037 0.134 0.000 0.959 215 A CB -0.439 18.648 19.000 0.145 0.000 1.119 215 A HN 0.328 nan 8.150 nan 0.000 0.564 216 G N -0.594 108.305 108.800 0.165 0.000 2.683 216 G HA2 -0.062 3.911 3.960 0.022 0.000 0.213 216 G HA3 -0.062 3.911 3.960 0.022 0.000 0.213 216 G C 1.145 176.135 174.900 0.151 0.000 1.142 216 G CA 0.765 45.986 45.100 0.203 0.000 0.793 216 G HN 0.629 nan 8.290 nan 0.000 0.534 217 E N 0.327 120.573 120.200 0.078 0.000 2.058 217 E HA -0.145 4.218 4.350 0.022 0.000 0.194 217 E C 2.487 179.058 176.600 -0.048 0.000 0.997 217 E CA 1.304 57.721 56.400 0.028 0.000 0.801 217 E CB -0.116 29.607 29.700 0.038 0.000 0.746 217 E HN 0.191 nan 8.360 nan 0.000 0.450 218 V N 0.417 120.228 119.914 -0.171 0.000 2.392 218 V HA -0.248 3.885 4.120 0.022 0.000 0.249 218 V C 1.911 177.708 176.094 -0.495 0.000 1.059 218 V CA 1.794 63.850 62.300 -0.407 0.000 1.051 218 V CB -0.534 30.875 31.823 -0.689 0.000 0.658 218 V HN 0.305 nan 8.190 nan 0.000 0.455 219 F N -0.127 119.835 119.950 0.020 0.000 2.512 219 F HA 0.384 4.920 4.527 0.016 0.000 0.296 219 F C 1.932 177.743 175.800 0.019 0.000 1.110 219 F CA 0.995 59.006 58.000 0.017 0.000 1.446 219 F CB -0.027 38.982 39.000 0.016 0.000 1.092 219 F HN 0.254 nan 8.300 nan 0.000 0.554 220 G N -1.247 107.622 108.800 0.116 0.000 3.006 220 G HA2 -0.196 3.777 3.960 0.022 0.000 0.195 220 G HA3 -0.196 3.777 3.960 0.022 0.000 0.195 220 G C 0.389 175.331 174.900 0.071 0.000 1.034 220 G CA -0.072 45.074 45.100 0.078 0.000 0.807 220 G HN 0.222 nan 8.290 nan 0.000 0.469 221 S N 0.978 116.732 115.700 0.090 0.000 2.558 221 S HA 0.497 4.980 4.470 0.022 0.000 0.288 221 S C 1.533 176.162 174.600 0.049 0.000 1.318 221 S CA 1.048 59.290 58.200 0.071 0.000 1.056 221 S CB 1.160 64.409 63.200 0.081 0.000 0.853 221 S HN 1.529 nan 8.310 nan 0.000 0.505 222 A N 3.496 126.338 122.820 0.037 0.000 2.267 222 A HA 0.690 5.024 4.320 0.022 0.000 0.213 222 A C 0.670 178.254 177.584 0.001 0.000 1.192 222 A CA 0.540 52.586 52.037 0.016 0.000 0.851 222 A CB -0.150 18.859 19.000 0.015 0.000 0.881 222 A HN 1.316 nan 8.150 nan 0.000 0.494 223 A N -2.334 120.492 122.820 0.009 0.000 2.601 223 A HA 0.729 5.063 4.320 0.022 0.000 0.291 223 A C -0.488 177.096 177.584 -0.001 0.000 1.075 223 A CA 0.242 52.264 52.037 -0.025 0.000 0.671 223 A CB 0.684 19.643 19.000 -0.068 0.000 1.277 223 A HN 0.472 nan 8.150 nan 0.000 0.417 224 T N -0.866 113.660 114.554 -0.046 0.000 2.731 224 T HA 0.692 5.056 4.350 0.022 0.000 0.300 224 T C -1.891 172.765 174.700 -0.075 0.000 1.283 224 T CA -0.283 61.849 62.100 0.054 0.000 1.005 224 T CB 0.648 69.577 68.868 0.102 0.000 1.420 224 T HN 0.614 nan 8.240 nan 0.000 0.503 225 F N 0.676 120.641 119.950 0.025 0.000 2.469 225 F HA 0.749 5.291 4.527 0.025 0.000 0.332 225 F C 0.965 176.768 175.800 0.005 0.000 1.103 225 F CA -0.201 57.810 58.000 0.018 0.000 0.979 225 F CB 2.169 41.183 39.000 0.022 0.000 1.137 225 F HN 0.725 nan 8.300 nan 0.000 0.463 226 G N 0.377 109.253 108.800 0.126 0.000 2.730 226 G HA2 0.774 4.747 3.960 0.022 0.000 0.289 226 G HA3 0.774 4.747 3.960 0.022 0.000 0.289 226 G C -1.942 172.966 174.900 0.013 0.000 1.341 226 G CA -0.968 44.168 45.100 0.061 0.000 0.932 226 G HN 0.836 nan 8.290 nan 0.000 0.481 227 A N -0.622 122.183 122.820 -0.024 0.000 2.355 227 A HA 0.828 5.162 4.320 0.022 0.000 0.324 227 A C -0.189 177.305 177.584 -0.150 0.000 1.117 227 A CA -0.493 51.497 52.037 -0.078 0.000 0.785 227 A CB 1.646 20.629 19.000 -0.029 0.000 1.254 227 A HN 0.914 nan 8.150 nan 0.000 0.453 236 A N -0.224 122.614 122.820 0.029 0.000 2.121 236 A HA 0.533 4.866 4.320 0.022 0.000 0.218 236 A C 0.972 178.570 177.584 0.023 0.000 1.154 236 A CA 1.596 53.647 52.037 0.023 0.000 0.679 236 A CB -0.211 18.801 19.000 0.020 0.000 0.795 236 A HN 1.446 nan 8.150 nan 0.000 0.458 237 I N -0.820 119.765 120.570 0.026 0.000 2.787 237 I HA 0.288 4.472 4.170 0.022 0.000 0.294 237 I C -0.207 175.918 176.117 0.014 0.000 1.365 237 I CA -0.638 60.675 61.300 0.022 0.000 1.029 237 I CB 2.077 40.094 38.000 0.029 0.000 1.313 237 I HN 0.111 nan 8.210 nan 0.000 0.431 238 S N 5.234 120.937 115.700 0.006 0.000 2.576 238 S HA 0.172 4.655 4.470 0.022 0.000 0.276 238 S C 1.359 175.959 174.600 -0.001 0.000 1.339 238 S CA -0.090 58.106 58.200 -0.007 0.000 1.039 238 S CB 1.571 64.767 63.200 -0.007 0.000 0.902 238 S HN 0.884 nan 8.310 nan 0.000 0.516 239 V N 0.485 120.393 119.914 -0.010 0.000 2.407 239 V HA -0.039 4.095 4.120 0.022 0.000 0.248 239 V C 2.597 178.702 176.094 0.019 0.000 1.055 239 V CA 1.783 64.090 62.300 0.013 0.000 1.049 239 V CB -2.027 29.817 31.823 0.035 0.000 0.662 239 V HN 1.031 nan 8.190 nan 0.000 0.455 240 A N 0.669 123.496 122.820 0.011 0.000 1.877 240 A HA -0.221 4.112 4.320 0.022 0.000 0.216 240 A C 1.969 179.560 177.584 0.011 0.000 1.186 240 A CA 2.103 54.146 52.037 0.011 0.000 0.620 240 A CB -0.876 18.128 19.000 0.007 0.000 0.822 240 A HN 0.576 nan 8.150 nan 0.000 0.443 241 D N -0.580 119.826 120.400 0.011 0.000 2.144 241 D HA -0.094 4.560 4.640 0.022 0.000 0.200 241 D C 1.843 178.154 176.300 0.018 0.000 0.978 241 D CA 1.041 55.049 54.000 0.013 0.000 0.833 241 D CB -0.371 40.437 40.800 0.013 0.000 0.961 241 D HN 0.326 nan 8.370 nan 0.000 0.470 242 L N 1.058 122.293 121.223 0.019 0.000 1.994 242 L HA -0.141 4.212 4.340 0.022 0.000 0.208 242 L C 2.289 179.171 176.870 0.020 0.000 1.071 242 L CA 1.706 56.560 54.840 0.024 0.000 0.745 242 L CB -0.479 41.596 42.059 0.027 0.000 0.892 242 L HN -0.188 nan 8.230 nan 0.000 0.431 243 R N -0.870 119.640 120.500 0.017 0.000 2.081 243 R HA -0.134 4.219 4.340 0.022 0.000 0.235 243 R C 2.168 178.476 176.300 0.014 0.000 1.131 243 R CA 2.138 58.245 56.100 0.011 0.000 0.960 243 R CB -0.973 29.331 30.300 0.007 0.000 0.856 243 R HN 0.454 nan 8.270 nan 0.000 0.436 244 T N -0.299 114.264 114.554 0.015 0.000 2.665 244 T HA -0.139 4.224 4.350 0.022 0.000 0.268 244 T C 1.728 176.441 174.700 0.022 0.000 1.035 244 T CA 1.769 63.879 62.100 0.017 0.000 1.151 244 T CB -0.271 68.606 68.868 0.015 0.000 0.862 244 T HN 0.042 nan 8.240 nan 0.000 0.438 245 V N 1.303 121.232 119.914 0.024 0.000 2.379 245 V HA -0.052 4.081 4.120 0.022 0.000 0.245 245 V C 2.490 178.606 176.094 0.037 0.000 1.044 245 V CA 1.249 63.567 62.300 0.030 0.000 1.036 245 V CB -0.700 31.141 31.823 0.031 0.000 0.664 245 V HN 0.429 nan 8.190 nan 0.000 0.453 246 L N -0.116 121.127 121.223 0.033 0.000 2.042 246 L HA -0.201 4.153 4.340 0.022 0.000 0.210 246 L C 2.629 179.533 176.870 0.056 0.000 1.076 246 L CA 2.017 56.878 54.840 0.035 0.000 0.749 246 L CB -1.095 40.970 42.059 0.010 0.000 0.893 246 L HN 0.356 nan 8.230 nan 0.000 0.432 247 T N 0.098 114.681 114.554 0.048 0.000 2.737 247 T HA -0.127 4.237 4.350 0.022 0.000 0.265 247 T C 1.939 176.687 174.700 0.079 0.000 1.038 247 T CA 1.252 63.396 62.100 0.073 0.000 1.144 247 T CB -0.200 68.696 68.868 0.045 0.000 0.866 247 T HN 0.175 nan 8.240 nan 0.000 0.434 248 I N 0.823 121.423 120.570 0.050 0.000 2.163 248 I HA -0.174 4.010 4.170 0.022 0.000 0.243 248 I C 2.189 178.330 176.117 0.040 0.000 1.085 248 I CA 1.390 62.712 61.300 0.036 0.000 1.347 248 I CB -0.334 37.683 38.000 0.027 0.000 1.044 248 I HN 0.211 nan 8.210 nan 0.000 0.408 249 L N -0.734 120.522 121.223 0.054 0.000 2.240 249 L HA -0.188 4.165 4.340 0.022 0.000 0.211 249 L C 2.590 179.501 176.870 0.069 0.000 1.106 249 L CA 0.871 55.741 54.840 0.049 0.000 0.793 249 L CB -0.782 41.307 42.059 0.050 0.000 0.927 249 L HN 0.309 nan 8.230 nan 0.000 0.446 250 H N 0.694 119.758 119.070 -0.009 0.000 2.423 250 H HA -0.127 4.446 4.556 0.028 0.000 0.297 250 H C 1.866 177.185 175.328 -0.015 0.000 1.075 250 H CA 1.496 57.536 56.048 -0.013 0.000 1.342 250 H CB 0.217 29.973 29.762 -0.010 0.000 1.395 250 H HN 0.333 nan 8.280 nan 0.000 0.530 251 Q N -0.243 119.518 119.800 -0.065 0.000 2.280 251 Q HA 0.319 4.673 4.340 0.022 0.000 0.201 251 Q C 0.505 176.458 176.000 -0.078 0.000 0.890 251 Q CA 0.037 55.773 55.803 -0.112 0.000 0.947 251 Q CB 0.892 29.607 28.738 -0.040 0.000 1.081 251 Q HN 0.419 nan 8.270 nan 0.000 0.502 252 A N 0.000 122.786 122.820 -0.057 0.000 2.254 252 A HA 0.000 4.333 4.320 0.022 0.000 0.244 252 A CA 0.000 52.013 52.037 -0.039 0.000 0.836 252 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486