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 3b6v_1_B DATA FIRST_RESID 7 DATA SEQUENCE ASEALKVVAR CRPLSRKEEA AGHEQILTMD VKLGQVTLRN PRAAPGELPK DATA SEQUENCE TFTFDAVYDA SSKQADLYDE TVRPLIDSVL QGFNGTVFAY GQTGTGKTYT DATA SEQUENCE MQGTWVEPEL RGVIPNAFEH IFTHISRSQN QQYLVRASYL EIYQEEIRDL DATA SEQUENCE LSKEPGKRLE LKEXXXXGVY IKDLSSFVTK NVKEIEHVMN LGNQTRXXXX DATA SEQUENCE XXXXEVSSRS HAIFIITVEC SEXXXXXXXH IRVGKLNLVD LAGSEXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXKINLS LSALGNVIAA DATA SEQUENCE LAXXXXXHIP YRDSKLTRLL QDSLGGNAKT IMVATLGPAS HSYDESLSTL DATA SEQUENCE RFANRAKNIK NKPRVN 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.601 177.584 0.028 0.000 1.274 7 A CA 0.000 52.058 52.037 0.034 0.000 0.836 7 A CB 0.000 19.031 19.000 0.052 0.000 0.831 8 S N 1.568 117.279 115.700 0.018 0.000 2.452 8 S HA 0.615 5.086 4.470 0.001 0.000 0.284 8 S C 0.206 174.807 174.600 0.003 0.000 1.171 8 S CA 0.573 58.781 58.200 0.013 0.000 1.064 8 S CB 1.139 64.346 63.200 0.011 0.000 0.967 8 S HN 0.995 nan 8.310 nan 0.000 0.484 9 E N 1.336 121.534 120.200 -0.003 0.000 2.199 9 E HA 0.730 5.080 4.350 0.001 0.000 0.269 9 E C -0.258 176.335 176.600 -0.012 0.000 0.899 9 E CA -1.005 55.385 56.400 -0.017 0.000 0.772 9 E CB 1.336 31.012 29.700 -0.040 0.000 1.155 9 E HN 0.907 nan 8.360 nan 0.000 0.408 10 A N 1.800 124.613 122.820 -0.013 0.000 2.462 10 A HA 0.517 4.838 4.320 0.001 0.000 0.243 10 A C 0.544 178.122 177.584 -0.010 0.000 1.076 10 A CA -0.276 51.757 52.037 -0.008 0.000 0.773 10 A CB 0.053 19.049 19.000 -0.007 0.000 1.010 10 A HN 1.163 nan 8.150 nan 0.000 0.493 11 L N 1.968 123.189 121.223 -0.002 0.000 2.559 11 L HA 0.093 4.434 4.340 0.001 0.000 0.274 11 L C 0.647 177.508 176.870 -0.014 0.000 1.205 11 L CA 0.187 55.026 54.840 -0.000 0.000 0.907 11 L CB 0.219 42.287 42.059 0.015 0.000 1.153 11 L HN 0.716 nan 8.230 nan 0.000 0.490 12 K N 4.118 124.501 120.400 -0.028 0.000 2.297 12 K HA 0.405 4.726 4.320 0.001 0.000 0.286 12 K C -1.256 175.308 176.600 -0.060 0.000 1.053 12 K CA -0.519 55.749 56.287 -0.032 0.000 0.940 12 K CB 0.972 33.449 32.500 -0.039 0.000 1.019 12 K HN 0.480 nan 8.250 nan 0.000 0.475 13 V N 5.183 125.082 119.914 -0.025 0.000 2.540 13 V HA 0.434 4.554 4.120 0.001 0.000 0.302 13 V C -0.386 175.672 176.094 -0.060 0.000 1.035 13 V CA -0.876 61.381 62.300 -0.071 0.000 0.873 13 V CB 1.508 33.322 31.823 -0.015 0.000 0.992 13 V HN 0.621 nan 8.190 nan 0.000 0.428 14 V N 1.450 121.255 119.914 -0.181 0.000 3.040 14 V HA 1.072 5.193 4.120 0.001 0.000 0.312 14 V C -0.312 175.565 176.094 -0.363 0.000 1.115 14 V CA -0.859 61.336 62.300 -0.175 0.000 0.998 14 V CB 2.007 33.852 31.823 0.037 0.000 1.042 14 V HN 1.211 nan 8.190 nan 0.000 0.433 15 A N 2.627 125.234 122.820 -0.355 0.000 2.355 15 A HA 0.942 5.262 4.320 0.001 0.000 0.317 15 A C -0.434 177.134 177.584 -0.027 0.000 1.094 15 A CA -0.905 50.941 52.037 -0.319 0.000 0.764 15 A CB 1.758 20.464 19.000 -0.490 0.000 1.230 15 A HN 1.110 nan 8.150 nan 0.000 0.448 16 R N 0.997 121.511 120.500 0.024 0.000 2.621 16 R HA 0.596 4.937 4.340 0.001 0.000 0.292 16 R C -1.553 174.778 176.300 0.052 0.000 0.969 16 R CA -0.308 55.862 56.100 0.117 0.000 0.887 16 R CB 1.634 32.014 30.300 0.132 0.000 1.180 16 R HN 0.862 nan 8.270 nan 0.000 0.450 17 C N 5.606 124.943 119.300 0.062 0.000 2.369 17 C HA 0.583 5.044 4.460 0.001 0.000 0.322 17 C C 0.095 175.095 174.990 0.016 0.000 1.258 17 C CA -0.799 58.236 59.018 0.028 0.000 1.487 17 C CB 0.489 28.247 27.740 0.030 0.000 2.165 17 C HN 1.061 nan 8.230 nan 0.000 0.483 18 R N 5.508 125.997 120.500 -0.018 0.000 2.726 18 R HA 0.642 4.983 4.340 0.001 0.000 0.272 18 R C -2.605 173.672 176.300 -0.039 0.000 1.097 18 R CA -0.670 55.394 56.100 -0.060 0.000 1.198 18 R CB -0.319 29.919 30.300 -0.103 0.000 1.114 18 R HN 0.448 nan 8.270 nan 0.000 0.550 19 P HA 0.003 nan 4.420 nan 0.000 0.272 19 P C -0.913 176.380 177.300 -0.012 0.000 1.230 19 P CA -0.557 62.530 63.100 -0.021 0.000 0.788 19 P CB 0.398 32.084 31.700 -0.023 0.000 0.949 20 L N 1.814 123.039 121.223 0.004 0.000 2.367 20 L HA 0.267 4.607 4.340 0.001 0.000 0.275 20 L C 0.369 177.253 176.870 0.024 0.000 1.129 20 L CA 0.348 55.197 54.840 0.016 0.000 0.839 20 L CB -0.051 42.022 42.059 0.023 0.000 1.133 20 L HN 0.471 nan 8.230 nan 0.000 0.453 21 S N 4.012 119.735 115.700 0.038 0.000 2.632 21 S HA 0.362 4.833 4.470 0.001 0.000 0.271 21 S C 1.084 175.713 174.600 0.049 0.000 1.260 21 S CA -0.437 57.787 58.200 0.040 0.000 1.010 21 S CB 1.360 64.587 63.200 0.045 0.000 0.965 21 S HN 0.746 nan 8.310 nan 0.000 0.534 22 R N 1.587 122.111 120.500 0.039 0.000 2.081 22 R HA 0.004 4.345 4.340 0.001 0.000 0.235 22 R C 2.056 178.382 176.300 0.043 0.000 1.131 22 R CA 1.941 58.063 56.100 0.036 0.000 0.960 22 R CB -0.626 29.690 30.300 0.027 0.000 0.856 22 R HN 0.846 nan 8.270 nan 0.000 0.436 23 K N 0.076 120.504 120.400 0.047 0.000 2.032 23 K HA -0.188 4.133 4.320 0.001 0.000 0.209 23 K C 2.071 178.722 176.600 0.084 0.000 1.048 23 K CA 2.088 58.406 56.287 0.051 0.000 0.927 23 K CB -0.154 32.373 32.500 0.046 0.000 0.712 23 K HN 0.305 nan 8.250 nan 0.000 0.441 24 E N 0.529 120.804 120.200 0.125 0.000 2.058 24 E HA -0.254 4.096 4.350 0.001 0.000 0.194 24 E C 2.125 178.835 176.600 0.183 0.000 0.997 24 E CA 1.364 57.903 56.400 0.232 0.000 0.801 24 E CB 0.009 29.854 29.700 0.241 0.000 0.746 24 E HN 0.323 nan 8.360 nan 0.000 0.450 25 E N 0.329 120.591 120.200 0.104 0.000 2.072 25 E HA -0.184 4.167 4.350 0.001 0.000 0.191 25 E C 2.021 178.633 176.600 0.020 0.000 0.985 25 E CA 0.879 57.315 56.400 0.060 0.000 0.801 25 E CB -0.061 29.665 29.700 0.044 0.000 0.750 25 E HN 0.241 nan 8.360 nan 0.000 0.452 26 A N 1.055 123.887 122.820 0.020 0.000 1.948 26 A HA -0.165 4.155 4.320 0.001 0.000 0.220 26 A C 2.290 179.854 177.584 -0.034 0.000 1.177 26 A CA 1.821 53.857 52.037 -0.001 0.000 0.636 26 A CB -0.712 18.293 19.000 0.009 0.000 0.815 26 A HN 0.389 nan 8.150 nan 0.000 0.449 27 A N -2.150 120.642 122.820 -0.047 0.000 2.235 27 A HA 0.399 4.720 4.320 0.001 0.000 0.208 27 A C 1.820 179.198 177.584 -0.343 0.000 1.172 27 A CA 1.243 53.186 52.037 -0.156 0.000 0.786 27 A CB -0.905 18.032 19.000 -0.104 0.000 0.804 27 A HN 1.941 nan 8.150 nan 0.000 0.479 28 G N -1.532 107.135 108.800 -0.221 0.000 2.175 28 G HA2 -0.238 3.722 3.960 0.001 0.000 0.244 28 G HA3 -0.238 3.722 3.960 0.001 0.000 0.244 28 G C -0.030 174.775 174.900 -0.158 0.000 0.982 28 G CA 0.255 45.244 45.100 -0.186 0.000 0.641 28 G HN 0.766 nan 8.290 nan 0.000 0.527 29 H N 1.693 120.798 119.070 0.057 0.000 2.878 29 H HA 0.465 5.022 4.556 0.001 0.000 0.290 29 H C 0.667 176.012 175.328 0.028 0.000 1.065 29 H CA -0.148 55.936 56.048 0.059 0.000 1.477 29 H CB 0.591 30.426 29.762 0.122 0.000 1.484 29 H HN 0.517 nan 8.280 nan 0.000 0.504 30 E N 2.241 122.518 120.200 0.128 0.000 2.392 30 E HA -0.025 4.326 4.350 0.001 0.000 0.256 30 E C -0.015 176.617 176.600 0.054 0.000 1.145 30 E CA -0.455 55.986 56.400 0.069 0.000 0.929 30 E CB 0.740 30.467 29.700 0.046 0.000 0.998 30 E HN 0.559 nan 8.360 nan 0.000 0.442 31 Q N 1.997 121.819 119.800 0.036 0.000 2.286 31 Q HA 0.162 4.503 4.340 0.001 0.000 0.257 31 Q C 0.201 176.218 176.000 0.028 0.000 0.941 31 Q CA 0.050 55.867 55.803 0.023 0.000 0.912 31 Q CB 0.471 29.223 28.738 0.024 0.000 1.192 31 Q HN 0.687 nan 8.270 nan 0.000 0.410 32 I N 1.371 121.959 120.570 0.030 0.000 4.240 32 I HA 0.360 4.531 4.170 0.001 0.000 0.331 32 I C -0.671 175.493 176.117 0.078 0.000 1.381 32 I CA -0.416 60.920 61.300 0.059 0.000 1.136 32 I CB 0.659 38.712 38.000 0.088 0.000 1.137 32 I HN 0.398 nan 8.210 nan 0.000 0.411 33 L N 1.688 122.945 121.223 0.057 0.000 2.325 33 L HA 0.684 5.025 4.340 0.001 0.000 0.281 33 L C -0.873 176.031 176.870 0.057 0.000 1.004 33 L CA 0.067 54.947 54.840 0.067 0.000 0.823 33 L CB 1.882 43.972 42.059 0.051 0.000 1.236 33 L HN 0.019 nan 8.230 nan 0.000 0.415 34 T N 5.647 120.242 114.554 0.068 0.000 2.893 34 T HA 0.636 4.987 4.350 0.001 0.000 0.291 34 T C -0.654 174.085 174.700 0.065 0.000 1.028 34 T CA -0.544 61.590 62.100 0.056 0.000 0.995 34 T CB 1.649 70.546 68.868 0.049 0.000 1.051 34 T HN 0.483 nan 8.240 nan 0.000 0.470 35 M N 2.157 121.788 119.600 0.052 0.000 2.530 35 M HA 0.429 4.910 4.480 0.001 0.000 0.307 35 M C -1.154 175.165 176.300 0.033 0.000 1.161 35 M CA -0.887 54.443 55.300 0.051 0.000 0.903 35 M CB 2.188 34.814 32.600 0.044 0.000 1.711 35 M HN 0.451 nan 8.290 nan 0.000 0.451 36 D N 2.202 122.618 120.400 0.027 0.000 2.462 36 D HA 0.291 4.932 4.640 0.001 0.000 0.249 36 D C 0.568 176.865 176.300 -0.004 0.000 1.117 36 D CA -0.386 53.621 54.000 0.012 0.000 0.900 36 D CB 1.217 42.023 40.800 0.009 0.000 1.039 36 D HN 0.330 nan 8.370 nan 0.000 0.516 37 V N 3.761 123.667 119.914 -0.013 0.000 2.324 37 V HA -0.277 3.843 4.120 0.001 0.000 0.250 37 V C 2.846 178.917 176.094 -0.038 0.000 1.060 37 V CA 2.748 65.022 62.300 -0.043 0.000 1.042 37 V CB -0.825 30.985 31.823 -0.023 0.000 0.650 37 V HN 0.669 nan 8.190 nan 0.000 0.450 38 K N -0.515 119.875 120.400 -0.017 0.000 2.147 38 K HA -0.018 4.303 4.320 0.001 0.000 0.205 38 K C 1.833 178.423 176.600 -0.017 0.000 1.049 38 K CA 1.787 58.066 56.287 -0.013 0.000 0.936 38 K CB -0.549 31.949 32.500 -0.005 0.000 0.722 38 K HN 0.563 nan 8.250 nan 0.000 0.446 39 L N -1.103 120.110 121.223 -0.017 0.000 2.640 39 L HA 0.278 4.618 4.340 0.001 0.000 0.230 39 L C 1.355 178.212 176.870 -0.020 0.000 1.123 39 L CA 0.333 55.161 54.840 -0.019 0.000 0.900 39 L CB 0.488 42.537 42.059 -0.018 0.000 1.146 39 L HN 0.546 nan 8.230 nan 0.000 0.484 40 G N 1.020 109.808 108.800 -0.022 0.000 2.272 40 G HA2 -0.272 3.689 3.960 0.001 0.000 0.280 40 G HA3 -0.272 3.689 3.960 0.001 0.000 0.280 40 G C -0.044 174.878 174.900 0.038 0.000 1.067 40 G CA 0.085 45.181 45.100 -0.006 0.000 0.902 40 G HN 0.439 nan 8.290 nan 0.000 0.500 41 Q N -1.383 118.438 119.800 0.034 0.000 2.377 41 Q HA 0.688 5.028 4.340 0.001 0.000 0.271 41 Q C -0.549 175.517 176.000 0.109 0.000 1.077 41 Q CA -0.963 54.867 55.803 0.045 0.000 0.820 41 Q CB 3.086 31.823 28.738 -0.000 0.000 1.347 41 Q HN 0.192 nan 8.270 nan 0.000 0.444 42 V N 1.478 121.497 119.914 0.175 0.000 2.540 42 V HA 0.492 4.613 4.120 0.001 0.000 0.302 42 V C -0.534 175.681 176.094 0.202 0.000 1.035 42 V CA -0.552 61.880 62.300 0.219 0.000 0.873 42 V CB 2.118 34.156 31.823 0.358 0.000 0.992 42 V HN 0.786 nan 8.190 nan 0.000 0.428 43 T N 5.637 120.279 114.554 0.147 0.000 2.829 43 T HA 0.647 4.998 4.350 0.001 0.000 0.280 43 T C -0.888 173.902 174.700 0.149 0.000 0.999 43 T CA -0.312 61.862 62.100 0.123 0.000 0.983 43 T CB 1.528 70.437 68.868 0.068 0.000 0.968 43 T HN 0.399 nan 8.240 nan 0.000 0.446 44 L N 3.492 124.822 121.223 0.178 0.000 2.342 44 L HA 0.551 4.891 4.340 0.001 0.000 0.276 44 L C -0.040 176.967 176.870 0.227 0.000 0.997 44 L CA -0.600 54.365 54.840 0.208 0.000 0.838 44 L CB 1.047 43.246 42.059 0.233 0.000 1.224 44 L HN 0.512 nan 8.230 nan 0.000 0.416 45 R N 3.208 123.819 120.500 0.184 0.000 2.357 45 R HA 0.276 4.617 4.340 0.001 0.000 0.296 45 R C -0.251 176.114 176.300 0.107 0.000 1.052 45 R CA -0.483 55.690 56.100 0.122 0.000 0.988 45 R CB 0.624 30.963 30.300 0.065 0.000 1.025 45 R HN 0.666 nan 8.270 nan 0.000 0.469 46 N N 5.279 123.962 118.700 -0.029 0.000 2.411 46 N HA 0.083 4.823 4.740 0.001 0.000 0.259 46 N C -1.773 173.583 175.510 -0.256 0.000 1.103 46 N CA -1.950 50.877 53.050 -0.372 0.000 0.954 46 N CB 1.430 39.724 38.487 -0.320 0.000 1.085 46 N HN 0.462 nan 8.380 nan 0.000 0.485 47 P HA -0.072 nan 4.420 nan 0.000 0.218 47 P C 0.368 177.594 177.300 -0.124 0.000 1.149 47 P CA 0.783 63.800 63.100 -0.138 0.000 0.817 47 P CB 0.340 31.984 31.700 -0.092 0.000 0.785 48 R N -0.419 119.975 120.500 -0.178 0.000 2.721 48 R HA 0.558 4.899 4.340 0.001 0.000 0.296 48 R C 0.986 177.226 176.300 -0.100 0.000 1.174 48 R CA -0.089 55.943 56.100 -0.113 0.000 1.129 48 R CB -1.183 29.056 30.300 -0.101 0.000 1.316 48 R HN 0.309 nan 8.270 nan 0.000 0.571 49 A N 0.776 123.538 122.820 -0.098 0.000 2.401 49 A HA 0.725 5.046 4.320 0.001 0.000 0.259 49 A C 0.728 178.288 177.584 -0.039 0.000 1.103 49 A CA -0.161 51.836 52.037 -0.068 0.000 0.789 49 A CB 0.310 19.276 19.000 -0.058 0.000 1.035 49 A HN 0.607 nan 8.150 nan 0.000 0.491 50 A N 3.882 126.686 122.820 -0.027 0.000 2.351 50 A HA 0.624 4.944 4.320 0.001 0.000 0.257 50 A C -2.217 175.359 177.584 -0.014 0.000 1.087 50 A CA -1.389 50.638 52.037 -0.017 0.000 0.798 50 A CB -0.586 18.407 19.000 -0.012 0.000 1.033 50 A HN 0.669 nan 8.150 nan 0.000 0.488 51 P HA 0.208 nan 4.420 nan 0.000 0.264 51 P C 1.022 178.317 177.300 -0.007 0.000 1.179 51 P CA 1.934 65.029 63.100 -0.008 0.000 0.763 51 P CB 0.410 32.106 31.700 -0.007 0.000 0.806 52 G N 1.351 110.147 108.800 -0.007 0.000 2.179 52 G HA2 -0.287 3.674 3.960 0.001 0.000 0.260 52 G HA3 -0.287 3.674 3.960 0.001 0.000 0.260 52 G C 0.174 175.071 174.900 -0.006 0.000 0.977 52 G CA 0.065 45.162 45.100 -0.006 0.000 0.641 52 G HN 0.659 nan 8.290 nan 0.000 0.533 53 E N 0.589 120.785 120.200 -0.007 0.000 2.105 53 E HA 0.515 4.866 4.350 0.001 0.000 0.285 53 E C 0.652 177.251 176.600 -0.003 0.000 1.055 53 E CA -0.721 55.676 56.400 -0.005 0.000 0.843 53 E CB 0.194 29.891 29.700 -0.006 0.000 1.067 53 E HN 0.348 nan 8.360 nan 0.000 0.398 54 L N 6.442 127.662 121.223 -0.005 0.000 2.456 54 L HA 0.187 4.528 4.340 0.001 0.000 0.272 54 L C -1.795 175.078 176.870 0.004 0.000 1.189 54 L CA -1.442 53.395 54.840 -0.006 0.000 0.846 54 L CB 0.201 42.249 42.059 -0.017 0.000 1.111 54 L HN 0.561 nan 8.230 nan 0.000 0.475 55 P HA 0.105 nan 4.420 nan 0.000 0.271 55 P C -1.241 176.064 177.300 0.007 0.000 1.244 55 P CA -0.377 62.745 63.100 0.036 0.000 0.793 55 P CB 0.399 32.125 31.700 0.043 0.000 0.984 56 K N 0.539 120.956 120.400 0.027 0.000 2.211 56 K HA 0.432 4.753 4.320 0.001 0.000 0.275 56 K C -0.444 176.075 176.600 -0.135 0.000 1.024 56 K CA -0.277 55.955 56.287 -0.092 0.000 0.887 56 K CB 0.850 33.325 32.500 -0.042 0.000 1.084 56 K HN 0.360 nan 8.250 nan 0.000 0.463 57 T N 3.232 117.611 114.554 -0.292 0.000 2.807 57 T HA 0.493 4.844 4.350 0.001 0.000 0.279 57 T C -0.788 173.644 174.700 -0.445 0.000 0.993 57 T CA -0.533 61.437 62.100 -0.216 0.000 0.970 57 T CB 0.365 69.154 68.868 -0.131 0.000 0.950 57 T HN 0.240 nan 8.240 nan 0.000 0.441 58 F N 1.195 121.069 119.950 -0.125 0.000 2.508 58 F HA 0.548 5.075 4.527 0.001 0.000 0.325 58 F C 0.852 176.337 175.800 -0.526 0.000 1.090 58 F CA -0.813 56.987 58.000 -0.333 0.000 0.945 58 F CB 2.073 40.874 39.000 -0.331 0.000 1.156 58 F HN 0.362 nan 8.300 nan 0.000 0.463 59 T N 2.907 117.173 114.554 -0.480 0.000 2.895 59 T HA 0.710 5.060 4.350 0.001 0.000 0.283 59 T C -0.966 173.264 174.700 -0.784 0.000 1.014 59 T CA -0.465 61.363 62.100 -0.453 0.000 1.037 59 T CB 0.928 69.663 68.868 -0.222 0.000 1.006 59 T HN 0.299 nan 8.240 nan 0.000 0.468 60 F N -0.315 119.641 119.950 0.010 0.000 2.692 60 F HA 0.332 4.860 4.527 0.002 0.000 0.320 60 F C 0.833 176.611 175.800 -0.037 0.000 1.123 60 F CA -1.213 56.777 58.000 -0.016 0.000 0.961 60 F CB 1.239 40.221 39.000 -0.031 0.000 1.383 60 F HN 0.422 nan 8.300 nan 0.000 0.483 61 D N 0.701 121.210 120.400 0.181 0.000 2.182 61 D HA 0.158 4.799 4.640 0.001 0.000 0.201 61 D C 0.075 176.397 176.300 0.036 0.000 0.986 61 D CA 1.821 55.864 54.000 0.072 0.000 0.847 61 D CB 0.123 40.951 40.800 0.047 0.000 0.942 61 D HN 0.551 nan 8.370 nan 0.000 0.467 62 A N -0.874 121.959 122.820 0.021 0.000 2.608 62 A HA 0.589 4.910 4.320 0.001 0.000 0.292 62 A C -1.363 176.051 177.584 -0.284 0.000 1.066 62 A CA -0.760 51.190 52.037 -0.145 0.000 0.676 62 A CB 1.096 20.000 19.000 -0.160 0.000 1.277 62 A HN 0.168 nan 8.150 nan 0.000 0.413 63 V N -1.688 117.918 119.914 -0.514 0.000 2.962 63 V HA 0.947 5.067 4.120 0.001 0.000 0.313 63 V C -1.292 174.272 176.094 -0.884 0.000 1.099 63 V CA -1.001 61.000 62.300 -0.498 0.000 0.971 63 V CB 1.416 33.171 31.823 -0.112 0.000 1.028 63 V HN 0.942 nan 8.190 nan 0.000 0.430 64 Y N 1.211 121.525 120.300 0.025 0.000 2.457 64 Y HA 0.728 5.279 4.550 0.002 0.000 0.343 64 Y C -0.341 175.574 175.900 0.026 0.000 0.994 64 Y CA -0.745 57.371 58.100 0.027 0.000 1.031 64 Y CB 1.984 40.459 38.460 0.025 0.000 1.246 64 Y HN 0.987 nan 8.280 nan 0.000 0.449 65 D N 0.474 120.973 120.400 0.164 0.000 2.650 65 D HA 0.543 5.184 4.640 0.001 0.000 0.255 65 D C 1.049 177.402 176.300 0.088 0.000 1.135 65 D CA -0.480 53.578 54.000 0.098 0.000 1.099 65 D CB 0.544 41.383 40.800 0.065 0.000 1.273 65 D HN 0.522 nan 8.370 nan 0.000 0.628 66 A N -0.278 122.574 122.820 0.053 0.000 2.009 66 A HA -0.193 4.127 4.320 0.001 0.000 0.222 66 A C 1.889 179.503 177.584 0.051 0.000 1.175 66 A CA 2.389 54.448 52.037 0.037 0.000 0.651 66 A CB -1.103 17.911 19.000 0.023 0.000 0.815 66 A HN 0.463 nan 8.150 nan 0.000 0.459 67 S N -0.330 115.406 115.700 0.061 0.000 2.558 67 S HA 0.130 4.600 4.470 0.001 0.000 0.217 67 S C 0.775 175.425 174.600 0.083 0.000 0.975 67 S CA 0.066 58.304 58.200 0.063 0.000 0.912 67 S CB 0.064 63.296 63.200 0.053 0.000 0.776 67 S HN 0.423 nan 8.310 nan 0.000 0.526 68 S N 3.164 118.933 115.700 0.114 0.000 2.528 68 S HA 0.210 4.681 4.470 0.001 0.000 0.277 68 S C 0.318 174.981 174.600 0.105 0.000 1.297 68 S CA -0.528 57.759 58.200 0.145 0.000 1.052 68 S CB 0.451 63.808 63.200 0.262 0.000 0.917 68 S HN 0.497 nan 8.310 nan 0.000 0.492 69 K N 2.924 123.369 120.400 0.076 0.000 2.095 69 K HA 0.365 4.686 4.320 0.001 0.000 0.252 69 K C 0.544 177.147 176.600 0.006 0.000 0.977 69 K CA -0.907 55.413 56.287 0.056 0.000 0.900 69 K CB 0.613 33.139 32.500 0.044 0.000 1.060 69 K HN 0.327 nan 8.250 nan 0.000 0.449 70 Q N 0.466 120.266 119.800 0.000 0.000 2.135 70 Q HA -0.199 4.142 4.340 0.001 0.000 0.204 70 Q C 2.009 177.975 176.000 -0.056 0.000 0.981 70 Q CA 2.255 58.023 55.803 -0.058 0.000 0.856 70 Q CB -0.522 28.157 28.738 -0.098 0.000 0.902 70 Q HN 0.844 nan 8.270 nan 0.000 0.425 71 A N 1.240 124.044 122.820 -0.028 0.000 2.014 71 A HA -0.146 4.174 4.320 0.001 0.000 0.218 71 A C 1.642 179.243 177.584 0.029 0.000 1.163 71 A CA 1.219 53.260 52.037 0.006 0.000 0.652 71 A CB -0.156 18.840 19.000 -0.005 0.000 0.808 71 A HN 0.192 nan 8.150 nan 0.000 0.449 72 D N 0.084 120.485 120.400 0.002 0.000 2.092 72 D HA -0.181 4.460 4.640 0.001 0.000 0.193 72 D C 1.913 178.174 176.300 -0.064 0.000 0.994 72 D CA 1.400 55.411 54.000 0.018 0.000 0.828 72 D CB -0.541 40.302 40.800 0.072 0.000 0.963 72 D HN 0.434 nan 8.370 nan 0.000 0.450 73 L N -0.434 120.618 121.223 -0.286 0.000 2.012 73 L HA -0.262 4.078 4.340 0.001 0.000 0.210 73 L C 2.464 179.220 176.870 -0.190 0.000 1.073 73 L CA 1.482 55.997 54.840 -0.541 0.000 0.748 73 L CB -0.300 41.377 42.059 -0.637 0.000 0.891 73 L HN 0.018 nan 8.230 nan 0.000 0.431 74 Y N 0.713 120.910 120.300 -0.171 0.000 2.070 74 Y HA -0.300 4.251 4.550 0.002 0.000 0.279 74 Y C 2.365 178.231 175.900 -0.056 0.000 1.134 74 Y CA 2.114 60.155 58.100 -0.099 0.000 1.113 74 Y CB -0.343 38.064 38.460 -0.089 0.000 0.981 74 Y HN 0.288 nan 8.280 nan 0.000 0.487 75 D N 0.012 120.469 120.400 0.095 0.000 2.221 75 D HA -0.172 4.469 4.640 0.001 0.000 0.204 75 D C 1.803 178.080 176.300 -0.039 0.000 0.982 75 D CA 1.768 55.786 54.000 0.030 0.000 0.857 75 D CB -0.077 40.762 40.800 0.064 0.000 0.934 75 D HN 0.628 nan 8.370 nan 0.000 0.475 76 E N -0.736 119.453 120.200 -0.019 0.000 2.099 76 E HA 0.016 4.367 4.350 0.001 0.000 0.191 76 E C 1.771 178.363 176.600 -0.014 0.000 0.962 76 E CA 0.740 57.151 56.400 0.019 0.000 0.826 76 E CB 0.296 30.067 29.700 0.118 0.000 0.788 76 E HN 0.081 nan 8.360 nan 0.000 0.461 77 T N 0.198 114.730 114.554 -0.037 0.000 3.044 77 T HA 0.025 4.375 4.350 0.001 0.000 0.237 77 T C 2.054 176.668 174.700 -0.144 0.000 1.001 77 T CA 0.395 62.470 62.100 -0.042 0.000 1.160 77 T CB 0.141 69.028 68.868 0.031 0.000 0.889 77 T HN -0.091 nan 8.240 nan 0.000 0.442 78 V N 1.761 121.514 119.914 -0.269 0.000 2.446 78 V HA 0.033 4.154 4.120 0.001 0.000 0.244 78 V C 2.581 178.377 176.094 -0.496 0.000 1.039 78 V CA 1.198 63.277 62.300 -0.368 0.000 1.045 78 V CB -0.580 31.001 31.823 -0.404 0.000 0.681 78 V HN 0.315 nan 8.190 nan 0.000 0.459 79 R N 1.019 121.085 120.500 -0.725 0.000 2.112 79 R HA -0.217 4.124 4.340 0.001 0.000 0.242 79 R C -0.170 176.071 176.300 -0.097 0.000 1.137 79 R CA 2.524 58.352 56.100 -0.454 0.000 0.944 79 R CB -1.493 28.616 30.300 -0.319 0.000 0.857 79 R HN 0.406 nan 8.270 nan 0.000 0.435 80 P HA -0.161 nan 4.420 nan 0.000 0.215 80 P C 1.365 178.629 177.300 -0.060 0.000 1.153 80 P CA 0.986 64.054 63.100 -0.052 0.000 0.853 80 P CB -0.167 31.494 31.700 -0.065 0.000 0.788 81 L N -0.917 120.250 121.223 -0.092 0.000 2.079 81 L HA -0.138 4.203 4.340 0.001 0.000 0.210 81 L C 2.101 178.931 176.870 -0.067 0.000 1.081 81 L CA 1.877 56.665 54.840 -0.086 0.000 0.752 81 L CB -1.036 40.972 42.059 -0.084 0.000 0.896 81 L HN -0.149 nan 8.230 nan 0.000 0.433 82 I N -0.531 119.994 120.570 -0.075 0.000 2.761 82 I HA -0.175 3.996 4.170 0.001 0.000 0.261 82 I C 1.850 177.860 176.117 -0.178 0.000 1.198 82 I CA 0.719 61.940 61.300 -0.132 0.000 1.482 82 I CB -0.438 37.448 38.000 -0.190 0.000 1.100 82 I HN 0.258 nan 8.210 nan 0.000 0.445 83 D N 0.256 120.627 120.400 -0.047 0.000 2.178 83 D HA -0.121 4.520 4.640 0.001 0.000 0.202 83 D C 2.324 178.625 176.300 0.002 0.000 0.974 83 D CA 1.197 55.188 54.000 -0.015 0.000 0.841 83 D CB 0.063 40.913 40.800 0.084 0.000 0.953 83 D HN 0.218 nan 8.370 nan 0.000 0.478 84 S N 0.055 115.760 115.700 0.009 0.000 2.368 84 S HA -0.084 4.386 4.470 0.001 0.000 0.224 84 S C 2.362 177.083 174.600 0.202 0.000 1.029 84 S CA 0.358 58.614 58.200 0.092 0.000 0.988 84 S CB -0.109 63.018 63.200 -0.123 0.000 0.838 84 S HN 0.075 nan 8.310 nan 0.000 0.462 85 V N 2.344 122.303 119.914 0.075 0.000 2.287 85 V HA -0.180 3.941 4.120 0.001 0.000 0.248 85 V C 2.119 178.227 176.094 0.023 0.000 1.053 85 V CA 1.575 63.913 62.300 0.063 0.000 1.027 85 V CB -0.734 31.090 31.823 0.002 0.000 0.646 85 V HN 0.435 nan 8.190 nan 0.000 0.447 86 L N -0.559 120.626 121.223 -0.063 0.000 2.353 86 L HA -0.203 4.137 4.340 0.001 0.000 0.220 86 L C 2.308 179.189 176.870 0.018 0.000 1.133 86 L CA 1.276 56.054 54.840 -0.105 0.000 0.798 86 L CB -0.433 41.388 42.059 -0.396 0.000 0.922 86 L HN 0.428 nan 8.230 nan 0.000 0.445 87 Q N -0.460 119.387 119.800 0.078 0.000 2.360 87 Q HA 0.135 4.475 4.340 0.001 0.000 0.202 87 Q C 1.128 177.120 176.000 -0.013 0.000 0.915 87 Q CA 0.482 56.343 55.803 0.097 0.000 0.943 87 Q CB 0.647 29.507 28.738 0.203 0.000 1.064 87 Q HN 0.524 nan 8.270 nan 0.000 0.511 88 G N 0.396 109.183 108.800 -0.022 0.000 2.131 88 G HA2 -0.236 3.725 3.960 0.001 0.000 0.201 88 G HA3 -0.236 3.725 3.960 0.001 0.000 0.201 88 G C -0.310 174.446 174.900 -0.241 0.000 1.000 88 G CA -0.527 44.496 45.100 -0.128 0.000 0.680 88 G HN 0.224 nan 8.290 nan 0.000 0.514 89 F N 0.726 120.670 119.950 -0.010 0.000 2.403 89 F HA 0.558 5.086 4.527 0.001 0.000 0.326 89 F C 0.797 176.593 175.800 -0.008 0.000 1.081 89 F CA -0.953 57.042 58.000 -0.008 0.000 1.041 89 F CB 0.952 39.948 39.000 -0.008 0.000 1.234 89 F HN -0.064 nan 8.300 nan 0.000 0.503 90 N N 0.629 119.459 118.700 0.216 0.000 2.479 90 N HA 0.525 5.265 4.740 0.001 0.000 0.285 90 N C -0.315 175.269 175.510 0.124 0.000 1.075 90 N CA -0.280 52.846 53.050 0.127 0.000 0.967 90 N CB 1.712 40.249 38.487 0.084 0.000 1.137 90 N HN 0.778 nan 8.380 nan 0.000 0.472 91 G N -0.158 108.694 108.800 0.086 0.000 2.638 91 G HA2 0.577 4.538 3.960 0.001 0.000 0.302 91 G HA3 0.577 4.538 3.960 0.001 0.000 0.302 91 G C -1.103 173.842 174.900 0.075 0.000 1.365 91 G CA -0.321 44.817 45.100 0.064 0.000 0.987 91 G HN 0.336 nan 8.290 nan 0.000 0.495 92 T N 0.272 114.879 114.554 0.090 0.000 2.876 92 T HA 0.613 4.964 4.350 0.001 0.000 0.289 92 T C -0.580 174.201 174.700 0.135 0.000 1.014 92 T CA -0.433 61.748 62.100 0.135 0.000 0.986 92 T CB 1.956 70.936 68.868 0.188 0.000 1.021 92 T HN 0.474 nan 8.240 nan 0.000 0.458 93 V N 3.928 123.927 119.914 0.143 0.000 2.487 93 V HA 0.720 4.841 4.120 0.001 0.000 0.298 93 V C -0.866 175.357 176.094 0.216 0.000 1.028 93 V CA -1.061 61.294 62.300 0.092 0.000 0.860 93 V CB 0.745 32.588 31.823 0.033 0.000 0.991 93 V HN 0.873 nan 8.190 nan 0.000 0.427 94 F N 2.128 122.122 119.950 0.074 0.000 2.551 94 F HA 0.968 5.495 4.527 0.001 0.000 0.316 94 F C -0.006 175.868 175.800 0.122 0.000 1.089 94 F CA -1.445 56.621 58.000 0.109 0.000 0.915 94 F CB 1.663 40.747 39.000 0.139 0.000 1.186 94 F HN 0.559 nan 8.300 nan 0.000 0.456 95 A N 3.578 126.555 122.820 0.262 0.000 2.260 95 A HA 0.587 4.908 4.320 0.001 0.000 0.308 95 A C -1.935 175.831 177.584 0.304 0.000 1.254 95 A CA -0.550 51.589 52.037 0.170 0.000 0.874 95 A CB -0.012 19.053 19.000 0.109 0.000 1.153 95 A HN 0.916 nan 8.150 nan 0.000 0.527 96 Y N 2.215 122.599 120.300 0.140 0.000 2.391 96 Y HA 0.618 5.169 4.550 0.002 0.000 0.341 96 Y C 0.350 176.288 175.900 0.063 0.000 0.965 96 Y CA 0.642 58.845 58.100 0.172 0.000 1.067 96 Y CB 1.726 40.389 38.460 0.338 0.000 1.199 96 Y HN 1.245 nan 8.280 nan 0.000 0.450 97 G N 4.234 112.728 108.800 -0.510 0.000 2.345 97 G HA2 0.053 4.013 3.960 0.001 0.000 0.285 97 G HA3 0.053 4.013 3.960 0.001 0.000 0.285 97 G C -1.871 172.840 174.900 -0.315 0.000 1.297 97 G CA -1.127 43.753 45.100 -0.367 0.000 0.875 97 G HN 0.754 nan 8.290 nan 0.000 0.506 98 Q N -0.007 119.684 119.800 -0.183 0.000 2.373 98 Q HA 0.477 4.818 4.340 0.001 0.000 0.255 98 Q C 0.188 176.125 176.000 -0.104 0.000 0.980 98 Q CA 0.044 55.765 55.803 -0.136 0.000 0.882 98 Q CB 0.384 29.076 28.738 -0.077 0.000 1.249 98 Q HN 0.521 nan 8.270 nan 0.000 0.438 99 T N 2.670 117.168 114.554 -0.094 0.000 2.905 99 T HA 0.229 4.580 4.350 0.001 0.000 0.299 99 T C 0.923 175.593 174.700 -0.049 0.000 1.024 99 T CA 1.023 63.080 62.100 -0.072 0.000 1.151 99 T CB 0.136 68.964 68.868 -0.067 0.000 0.987 99 T HN 0.959 nan 8.240 nan 0.000 0.535 100 G N 2.679 111.453 108.800 -0.043 0.000 2.175 100 G HA2 -0.318 3.643 3.960 0.001 0.000 0.244 100 G HA3 -0.318 3.643 3.960 0.001 0.000 0.244 100 G C 0.884 175.765 174.900 -0.031 0.000 0.982 100 G CA 0.535 45.617 45.100 -0.032 0.000 0.641 100 G HN 1.018 nan 8.290 nan 0.000 0.527 101 T N -1.831 112.702 114.554 -0.035 0.000 3.107 101 T HA 0.483 4.834 4.350 0.001 0.000 0.249 101 T C 1.890 176.572 174.700 -0.029 0.000 1.096 101 T CA 1.332 63.411 62.100 -0.034 0.000 1.012 101 T CB 0.521 69.367 68.868 -0.035 0.000 0.977 101 T HN 2.188 nan 8.240 nan 0.000 0.527 102 G N 1.485 110.276 108.800 -0.015 0.000 2.145 102 G HA2 -0.208 3.753 3.960 0.001 0.000 0.176 102 G HA3 -0.208 3.753 3.960 0.001 0.000 0.176 102 G C 0.650 175.597 174.900 0.078 0.000 1.013 102 G CA 0.115 45.234 45.100 0.032 0.000 0.689 102 G HN 0.485 nan 8.290 nan 0.000 0.506 103 K N -0.366 120.056 120.400 0.037 0.000 1.991 103 K HA -0.084 4.237 4.320 0.001 0.000 0.212 103 K C 2.552 179.183 176.600 0.052 0.000 1.049 103 K CA 2.008 58.321 56.287 0.043 0.000 0.932 103 K CB -0.314 32.200 32.500 0.023 0.000 0.717 103 K HN 0.317 nan 8.250 nan 0.000 0.441 104 T N 0.364 114.943 114.554 0.041 0.000 2.867 104 T HA -0.166 4.185 4.350 0.001 0.000 0.268 104 T C 1.550 176.259 174.700 0.016 0.000 1.057 104 T CA 1.043 63.156 62.100 0.021 0.000 1.136 104 T CB -0.332 68.537 68.868 0.001 0.000 0.874 104 T HN 0.270 nan 8.240 nan 0.000 0.466 105 Y N 2.018 122.278 120.300 -0.068 0.000 2.181 105 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 105 Y C 2.608 178.471 175.900 -0.061 0.000 1.146 105 Y CA 1.519 59.574 58.100 -0.074 0.000 1.164 105 Y CB -0.610 37.818 38.460 -0.053 0.000 0.982 105 Y HN 0.095 nan 8.280 nan 0.000 0.515 106 T N 0.680 115.288 114.554 0.090 0.000 2.674 106 T HA -0.174 4.177 4.350 0.001 0.000 0.265 106 T C 1.825 176.475 174.700 -0.083 0.000 1.039 106 T CA 1.820 63.921 62.100 0.001 0.000 1.150 106 T CB -0.184 68.708 68.868 0.040 0.000 0.864 106 T HN 0.241 nan 8.240 nan 0.000 0.427 107 M N 0.541 120.107 119.600 -0.058 0.000 2.193 107 M HA 0.115 4.596 4.480 0.001 0.000 0.265 107 M C 2.126 178.332 176.300 -0.156 0.000 1.071 107 M CA 1.451 56.706 55.300 -0.076 0.000 1.140 107 M CB -0.840 31.751 32.600 -0.015 0.000 1.369 107 M HN 0.275 nan 8.290 nan 0.000 0.423 108 Q N -0.970 118.732 119.800 -0.164 0.000 2.548 108 Q HA 0.329 4.669 4.340 0.001 0.000 0.230 108 Q C 0.158 176.007 176.000 -0.253 0.000 0.899 108 Q CA 0.492 56.168 55.803 -0.211 0.000 0.936 108 Q CB 1.208 29.860 28.738 -0.143 0.000 1.114 108 Q HN 0.567 nan 8.270 nan 0.000 0.606 109 G N 0.115 108.738 108.800 -0.295 0.000 2.719 109 G HA2 -0.180 3.781 3.960 0.001 0.000 0.686 109 G HA3 -0.180 3.781 3.960 0.001 0.000 0.686 109 G C 0.116 174.818 174.900 -0.331 0.000 1.201 109 G CA -0.095 44.749 45.100 -0.427 0.000 0.768 109 G HN 0.116 nan 8.290 nan 0.000 0.629 110 T N 0.203 114.510 114.554 -0.412 0.000 2.942 110 T HA 0.129 4.479 4.350 0.001 0.000 0.265 110 T C 0.700 174.959 174.700 -0.735 0.000 1.062 110 T CA 1.757 63.493 62.100 -0.608 0.000 1.139 110 T CB -0.014 68.346 68.868 -0.846 0.000 0.883 110 T HN 0.487 nan 8.240 nan 0.000 0.468 111 W N 0.233 121.502 121.300 -0.052 0.000 2.706 111 W HA 0.516 5.175 4.660 -0.002 0.000 0.346 111 W C 1.045 177.520 176.519 -0.073 0.000 1.071 111 W CA -1.187 56.134 57.345 -0.041 0.000 1.206 111 W CB 1.050 30.500 29.460 -0.017 0.000 1.413 111 W HN -0.278 nan 8.180 nan 0.000 0.542 112 V N -2.100 117.933 119.914 0.199 0.000 3.235 112 V HA 0.126 4.246 4.120 0.001 0.000 0.259 112 V C 0.797 176.920 176.094 0.049 0.000 1.133 112 V CA 0.863 63.207 62.300 0.074 0.000 1.128 112 V CB -1.512 30.344 31.823 0.055 0.000 0.757 112 V HN 0.545 nan 8.190 nan 0.000 0.469 113 E N 1.845 122.089 120.200 0.073 0.000 2.414 113 E HA 0.212 4.562 4.350 0.001 0.000 0.263 113 E C -1.225 175.373 176.600 -0.003 0.000 1.000 113 E CA -0.755 55.658 56.400 0.022 0.000 0.914 113 E CB -0.733 28.969 29.700 0.004 0.000 0.948 113 E HN 0.488 nan 8.360 nan 0.000 0.444 114 P HA -0.220 nan 4.420 nan 0.000 0.218 114 P C 1.522 178.793 177.300 -0.049 0.000 1.154 114 P CA 2.643 65.719 63.100 -0.041 0.000 0.872 114 P CB 0.222 31.901 31.700 -0.035 0.000 0.790 115 E N -0.755 119.426 120.200 -0.032 0.000 2.418 115 E HA -0.049 4.301 4.350 0.001 0.000 0.197 115 E C 1.814 178.402 176.600 -0.019 0.000 1.026 115 E CA 0.890 57.275 56.400 -0.025 0.000 0.862 115 E CB -1.243 28.449 29.700 -0.013 0.000 0.799 115 E HN 0.245 nan 8.360 nan 0.000 0.518 116 L N -0.560 120.655 121.223 -0.013 0.000 2.575 116 L HA 0.214 4.554 4.340 0.001 0.000 0.228 116 L C 1.779 178.591 176.870 -0.096 0.000 1.075 116 L CA -0.163 54.684 54.840 0.012 0.000 0.867 116 L CB 0.201 42.336 42.059 0.126 0.000 1.097 116 L HN 0.261 nan 8.230 nan 0.000 0.485 117 R N 0.903 121.340 120.500 -0.106 0.000 2.707 117 R HA 0.405 4.746 4.340 0.001 0.000 0.270 117 R C 0.328 176.480 176.300 -0.247 0.000 1.083 117 R CA 0.089 56.084 56.100 -0.173 0.000 1.182 117 R CB 0.320 30.536 30.300 -0.140 0.000 1.084 117 R HN -0.055 nan 8.270 nan 0.000 0.528 118 G N -0.049 108.581 108.800 -0.283 0.000 2.543 118 G HA2 0.273 4.234 3.960 0.001 0.000 0.267 118 G HA3 0.273 4.234 3.960 0.001 0.000 0.267 118 G C 0.760 175.513 174.900 -0.245 0.000 1.406 118 G CA -0.690 44.245 45.100 -0.276 0.000 1.048 118 G HN 0.358 nan 8.290 nan 0.000 0.548 119 V N -0.019 119.787 119.914 -0.179 0.000 2.358 119 V HA -0.132 3.988 4.120 0.001 0.000 0.246 119 V C 2.848 178.808 176.094 -0.224 0.000 1.047 119 V CA 1.588 63.834 62.300 -0.091 0.000 1.035 119 V CB -0.707 31.107 31.823 -0.015 0.000 0.658 119 V HN 0.546 nan 8.190 nan 0.000 0.452 120 I N 0.093 120.443 120.570 -0.367 0.000 2.127 120 I HA -0.169 4.002 4.170 0.001 0.000 0.241 120 I C -0.162 175.238 176.117 -1.195 0.000 1.075 120 I CA 1.841 62.732 61.300 -0.681 0.000 1.334 120 I CB -1.492 36.052 38.000 -0.760 0.000 1.040 120 I HN 0.352 nan 8.210 nan 0.000 0.405 121 P HA -0.105 nan 4.420 nan 0.000 0.217 121 P C 1.051 178.065 177.300 -0.476 0.000 1.150 121 P CA 1.365 63.985 63.100 -0.801 0.000 0.832 121 P CB -0.126 31.356 31.700 -0.364 0.000 0.787 122 N N -0.398 118.017 118.700 -0.476 0.000 2.188 122 N HA -0.097 4.644 4.740 0.001 0.000 0.184 122 N C 1.711 176.923 175.510 -0.497 0.000 1.018 122 N CA 1.468 54.168 53.050 -0.584 0.000 0.858 122 N CB -0.924 36.983 38.487 -0.966 0.000 0.989 122 N HN 0.059 nan 8.380 nan 0.000 0.426 123 A N 0.719 123.368 122.820 -0.284 0.000 1.933 123 A HA -0.087 4.233 4.320 0.001 0.000 0.218 123 A C 1.817 179.470 177.584 0.115 0.000 1.175 123 A CA 0.884 52.936 52.037 0.026 0.000 0.628 123 A CB -0.694 18.319 19.000 0.021 0.000 0.814 123 A HN 0.102 nan 8.150 nan 0.000 0.444 124 F N 0.386 120.342 119.950 0.010 0.000 2.069 124 F HA -0.131 4.396 4.527 0.000 0.000 0.298 124 F C 2.831 178.743 175.800 0.186 0.000 1.113 124 F CA 1.298 59.368 58.000 0.117 0.000 1.214 124 F CB -1.446 37.618 39.000 0.107 0.000 0.978 124 F HN 0.253 nan 8.300 nan 0.000 0.474 125 E N -1.274 119.102 120.200 0.294 0.000 2.072 125 E HA -0.221 4.130 4.350 0.001 0.000 0.191 125 E C 2.150 178.881 176.600 0.218 0.000 0.985 125 E CA 1.244 57.767 56.400 0.205 0.000 0.801 125 E CB -0.860 28.879 29.700 0.065 0.000 0.750 125 E HN 0.712 nan 8.360 nan 0.000 0.452 126 H N -0.757 118.342 119.070 0.049 0.000 2.319 126 H HA -0.078 4.478 4.556 0.001 0.000 0.299 126 H C 2.365 177.733 175.328 0.067 0.000 1.092 126 H CA 1.859 57.954 56.048 0.079 0.000 1.302 126 H CB -0.141 29.712 29.762 0.152 0.000 1.373 126 H HN 0.245 nan 8.280 nan 0.000 0.497 127 I N -0.019 120.592 120.570 0.068 0.000 2.142 127 I HA -0.287 3.883 4.170 0.001 0.000 0.240 127 I C 1.815 177.813 176.117 -0.198 0.000 1.078 127 I CA 1.218 62.396 61.300 -0.203 0.000 1.343 127 I CB -0.243 37.550 38.000 -0.345 0.000 1.046 127 I HN 0.236 nan 8.210 nan 0.000 0.405 128 F N 0.403 120.386 119.950 0.055 0.000 2.407 128 F HA -0.126 4.403 4.527 0.002 0.000 0.299 128 F C 2.579 178.403 175.800 0.039 0.000 1.097 128 F CA 1.106 59.121 58.000 0.026 0.000 1.422 128 F CB -0.955 38.060 39.000 0.024 0.000 1.067 128 F HN -0.010 nan 8.300 nan 0.000 0.539 129 T N -1.894 112.791 114.554 0.218 0.000 2.737 129 T HA -0.232 4.119 4.350 0.001 0.000 0.265 129 T C 1.763 176.537 174.700 0.123 0.000 1.038 129 T CA 1.765 63.958 62.100 0.154 0.000 1.144 129 T CB -0.518 68.435 68.868 0.141 0.000 0.866 129 T HN 0.370 nan 8.240 nan 0.000 0.434 130 H N 0.956 120.053 119.070 0.046 0.000 2.290 130 H HA -0.029 4.527 4.556 0.001 0.000 0.298 130 H C 2.088 177.351 175.328 -0.108 0.000 1.087 130 H CA 1.747 57.788 56.048 -0.013 0.000 1.291 130 H CB -0.430 29.309 29.762 -0.040 0.000 1.369 130 H HN 0.281 nan 8.280 nan 0.000 0.492 131 I N 0.189 120.724 120.570 -0.059 0.000 2.163 131 I HA -0.324 3.846 4.170 0.001 0.000 0.243 131 I C 2.747 178.873 176.117 0.016 0.000 1.085 131 I CA 1.633 62.826 61.300 -0.178 0.000 1.347 131 I CB -0.476 37.405 38.000 -0.199 0.000 1.044 131 I HN 0.494 nan 8.210 nan 0.000 0.408 132 S N 0.920 116.659 115.700 0.065 0.000 2.399 132 S HA -0.171 4.300 4.470 0.001 0.000 0.231 132 S C 1.972 176.592 174.600 0.034 0.000 1.022 132 S CA 0.856 59.099 58.200 0.072 0.000 0.983 132 S CB -0.462 62.787 63.200 0.082 0.000 0.803 132 S HN 0.416 nan 8.310 nan 0.000 0.480 133 R N 1.683 122.180 120.500 -0.006 0.000 2.313 133 R HA 0.292 4.633 4.340 0.001 0.000 0.199 133 R C 0.763 177.036 176.300 -0.045 0.000 0.958 133 R CA 0.529 56.611 56.100 -0.030 0.000 1.047 133 R CB -0.357 29.912 30.300 -0.051 0.000 0.955 133 R HN 0.585 nan 8.270 nan 0.000 0.481 134 S N 0.876 116.566 115.700 -0.017 0.000 2.513 134 S HA 0.200 4.670 4.470 0.001 0.000 0.276 134 S C -0.013 174.623 174.600 0.060 0.000 1.254 134 S CA -0.525 57.693 58.200 0.031 0.000 1.053 134 S CB 0.849 64.170 63.200 0.202 0.000 0.958 134 S HN -0.052 nan 8.310 nan 0.000 0.491 135 Q N 1.148 120.973 119.800 0.040 0.000 2.256 135 Q HA 0.634 4.974 4.340 0.001 0.000 0.257 135 Q C 1.058 177.078 176.000 0.034 0.000 0.936 135 Q CA 0.052 55.875 55.803 0.034 0.000 0.903 135 Q CB 0.660 29.410 28.738 0.020 0.000 1.263 135 Q HN 2.055 nan 8.270 nan 0.000 0.440 136 N N 0.452 119.167 118.700 0.025 0.000 2.782 136 N HA -0.239 4.502 4.740 0.001 0.000 0.251 136 N C -0.104 175.398 175.510 -0.013 0.000 1.101 136 N CA 1.722 54.777 53.050 0.008 0.000 0.764 136 N CB -1.880 36.610 38.487 0.005 0.000 1.122 136 N HN 0.647 nan 8.380 nan 0.000 0.561 137 Q N -1.170 118.622 119.800 -0.014 0.000 2.309 137 Q HA 0.465 4.806 4.340 0.001 0.000 0.273 137 Q C -1.390 174.539 176.000 -0.118 0.000 1.040 137 Q CA -0.796 54.940 55.803 -0.112 0.000 0.834 137 Q CB 1.631 30.258 28.738 -0.186 0.000 1.345 137 Q HN 0.468 nan 8.270 nan 0.000 0.414 138 Q N 1.559 121.249 119.800 -0.182 0.000 2.245 138 Q HA 0.451 4.791 4.340 0.001 0.000 0.256 138 Q C -1.284 174.593 176.000 -0.204 0.000 0.942 138 Q CA -0.143 55.610 55.803 -0.083 0.000 0.896 138 Q CB 1.550 30.267 28.738 -0.034 0.000 1.272 138 Q HN 0.559 nan 8.270 nan 0.000 0.442 139 Y N 1.035 121.362 120.300 0.045 0.000 2.425 139 Y HA 0.436 4.987 4.550 0.001 0.000 0.344 139 Y C -0.487 175.438 175.900 0.041 0.000 0.969 139 Y CA -1.008 57.114 58.100 0.036 0.000 1.052 139 Y CB 1.750 40.232 38.460 0.038 0.000 1.215 139 Y HN 0.406 nan 8.280 nan 0.000 0.451 140 L N 4.420 125.752 121.223 0.181 0.000 2.342 140 L HA 0.655 4.996 4.340 0.001 0.000 0.276 140 L C -1.435 175.500 176.870 0.107 0.000 0.997 140 L CA -0.758 54.157 54.840 0.125 0.000 0.838 140 L CB 1.051 43.154 42.059 0.072 0.000 1.224 140 L HN 0.415 nan 8.230 nan 0.000 0.416 141 V N 6.008 125.988 119.914 0.111 0.000 2.370 141 V HA 0.571 4.691 4.120 0.001 0.000 0.279 141 V C 0.277 176.431 176.094 0.100 0.000 1.029 141 V CA -0.574 61.767 62.300 0.068 0.000 0.870 141 V CB 1.311 33.133 31.823 -0.000 0.000 0.984 141 V HN 0.660 nan 8.190 nan 0.000 0.451 142 R N 2.744 123.284 120.500 0.066 0.000 2.562 142 R HA 0.830 5.170 4.340 0.001 0.000 0.298 142 R C -0.626 175.698 176.300 0.040 0.000 0.961 142 R CA -0.478 55.659 56.100 0.061 0.000 0.881 142 R CB 2.241 32.558 30.300 0.029 0.000 1.159 142 R HN 0.812 nan 8.270 nan 0.000 0.450 143 A N 1.553 124.398 122.820 0.043 0.000 2.365 143 A HA 0.718 5.039 4.320 0.001 0.000 0.318 143 A C -0.875 176.639 177.584 -0.117 0.000 1.091 143 A CA -0.539 51.451 52.037 -0.078 0.000 0.763 143 A CB 1.823 20.807 19.000 -0.028 0.000 1.248 143 A HN 0.590 nan 8.150 nan 0.000 0.442 144 S N 0.375 115.895 115.700 -0.300 0.000 2.548 144 S HA 0.722 5.193 4.470 0.001 0.000 0.286 144 S C -1.871 172.561 174.600 -0.280 0.000 1.098 144 S CA -0.330 57.767 58.200 -0.171 0.000 0.930 144 S CB 1.414 64.570 63.200 -0.074 0.000 1.070 144 S HN 0.599 nan 8.310 nan 0.000 0.480 145 Y N 2.413 122.603 120.300 -0.182 0.000 2.332 145 Y HA 0.606 5.157 4.550 0.001 0.000 0.325 145 Y C -1.512 174.405 175.900 0.028 0.000 1.054 145 Y CA -1.321 56.734 58.100 -0.074 0.000 1.119 145 Y CB 0.420 38.917 38.460 0.063 0.000 1.168 145 Y HN 0.571 nan 8.280 nan 0.000 0.439 146 L N 3.854 125.244 121.223 0.278 0.000 2.303 146 L HA 0.671 5.011 4.340 0.001 0.000 0.266 146 L C -0.603 176.312 176.870 0.076 0.000 1.011 146 L CA -0.994 53.913 54.840 0.111 0.000 0.818 146 L CB 2.592 44.717 42.059 0.110 0.000 1.326 146 L HN 0.547 nan 8.230 nan 0.000 0.435 147 E N 1.103 121.329 120.200 0.043 0.000 2.331 147 E HA 0.530 4.880 4.350 0.001 0.000 0.275 147 E C -1.743 174.924 176.600 0.110 0.000 0.895 147 E CA -0.594 55.846 56.400 0.068 0.000 0.753 147 E CB 2.299 31.996 29.700 -0.004 0.000 1.216 147 E HN 0.444 nan 8.360 nan 0.000 0.434 148 I N 3.994 124.671 120.570 0.178 0.000 2.362 148 I HA 0.400 4.570 4.170 0.001 0.000 0.289 148 I C -1.217 175.082 176.117 0.304 0.000 0.994 148 I CA -0.988 60.432 61.300 0.199 0.000 1.158 148 I CB 1.138 39.236 38.000 0.164 0.000 1.315 148 I HN 0.485 nan 8.210 nan 0.000 0.451 149 Y N 5.192 125.537 120.300 0.076 0.000 2.441 149 Y HA 0.215 4.766 4.550 0.002 0.000 0.334 149 Y C -0.028 175.893 175.900 0.035 0.000 1.061 149 Y CA -0.972 57.157 58.100 0.049 0.000 1.032 149 Y CB 1.544 40.012 38.460 0.013 0.000 1.266 149 Y HN 0.652 nan 8.280 nan 0.000 0.441 150 Q N 3.984 123.369 119.800 -0.692 0.000 2.416 150 Q HA -0.288 4.053 4.340 0.001 0.000 0.319 150 Q C 0.625 176.515 176.000 -0.183 0.000 1.318 150 Q CA 1.397 56.924 55.803 -0.460 0.000 0.915 150 Q CB -1.371 27.034 28.738 -0.556 0.000 1.184 150 Q HN 1.192 nan 8.270 nan 0.000 0.444 151 E N -3.900 116.250 120.200 -0.084 0.000 2.494 151 E HA -0.244 4.107 4.350 0.001 0.000 0.249 151 E C -0.144 176.439 176.600 -0.028 0.000 1.184 151 E CA 2.013 58.392 56.400 -0.034 0.000 0.727 151 E CB -2.360 27.317 29.700 -0.038 0.000 1.281 151 E HN 0.972 nan 8.360 nan 0.000 0.405 152 E N -0.536 119.655 120.200 -0.014 0.000 2.187 152 E HA 0.749 5.099 4.350 0.001 0.000 0.268 152 E C -0.048 176.571 176.600 0.032 0.000 0.896 152 E CA -0.232 56.170 56.400 0.002 0.000 0.766 152 E CB 1.120 30.821 29.700 0.001 0.000 1.142 152 E HN 0.863 nan 8.360 nan 0.000 0.408 153 I N 2.887 123.469 120.570 0.019 0.000 2.371 153 I HA 0.396 4.567 4.170 0.001 0.000 0.290 153 I C -0.022 176.111 176.117 0.027 0.000 1.028 153 I CA -0.901 60.415 61.300 0.026 0.000 1.345 153 I CB 1.030 39.033 38.000 0.006 0.000 1.407 153 I HN 0.366 nan 8.210 nan 0.000 0.501 154 R N 3.981 124.504 120.500 0.037 0.000 2.387 154 R HA 0.300 4.641 4.340 0.001 0.000 0.314 154 R C -0.885 175.422 176.300 0.011 0.000 0.958 154 R CA -1.017 55.098 56.100 0.024 0.000 0.846 154 R CB 1.195 31.512 30.300 0.028 0.000 1.147 154 R HN 0.470 nan 8.270 nan 0.000 0.447 155 D N 3.201 123.607 120.400 0.010 0.000 2.325 155 D HA 0.079 4.720 4.640 0.001 0.000 0.251 155 D C 0.807 177.109 176.300 0.004 0.000 1.196 155 D CA -0.174 53.835 54.000 0.015 0.000 0.866 155 D CB 0.884 41.696 40.800 0.020 0.000 1.101 155 D HN 0.445 nan 8.370 nan 0.000 0.476 156 L N 3.519 124.729 121.223 -0.022 0.000 2.610 156 L HA 0.043 4.384 4.340 0.001 0.000 0.232 156 L C 1.455 178.339 176.870 0.023 0.000 1.149 156 L CA 0.341 55.138 54.840 -0.072 0.000 0.872 156 L CB 0.054 41.931 42.059 -0.303 0.000 0.992 156 L HN 0.474 nan 8.230 nan 0.000 0.447 157 L N -2.128 119.151 121.223 0.093 0.000 2.840 157 L HA 0.165 4.506 4.340 0.001 0.000 0.249 157 L C 1.254 178.230 176.870 0.176 0.000 1.119 157 L CA -0.136 54.818 54.840 0.189 0.000 0.930 157 L CB 0.249 42.511 42.059 0.338 0.000 1.295 157 L HN 0.160 nan 8.230 nan 0.000 0.534 158 S N 0.888 116.644 115.700 0.094 0.000 2.559 158 S HA 0.094 4.565 4.470 0.001 0.000 0.282 158 S C 1.423 176.061 174.600 0.063 0.000 1.336 158 S CA 0.400 58.634 58.200 0.057 0.000 1.037 158 S CB 1.073 64.289 63.200 0.026 0.000 0.853 158 S HN 0.254 nan 8.310 nan 0.000 0.523 159 K N 1.272 121.699 120.400 0.046 0.000 2.015 159 K HA -0.011 4.310 4.320 0.001 0.000 0.216 159 K C 1.458 178.080 176.600 0.037 0.000 1.052 159 K CA 2.174 58.489 56.287 0.046 0.000 0.937 159 K CB -2.119 30.397 32.500 0.027 0.000 0.719 159 K HN 1.258 nan 8.250 nan 0.000 0.446 160 E N 2.748 122.963 120.200 0.025 0.000 1.941 160 E HA 0.449 4.800 4.350 0.001 0.000 0.275 160 E C -2.607 174.006 176.600 0.021 0.000 1.113 160 E CA -2.274 54.138 56.400 0.020 0.000 0.878 160 E CB -0.068 29.640 29.700 0.014 0.000 1.070 160 E HN 0.545 nan 8.360 nan 0.000 0.399 161 P HA 0.436 nan 4.420 nan 0.000 0.275 161 P C 0.934 178.241 177.300 0.012 0.000 1.227 161 P CA 1.065 64.179 63.100 0.024 0.000 0.781 161 P CB 1.503 33.218 31.700 0.024 0.000 0.906 162 G N -0.555 108.250 108.800 0.009 0.000 2.134 162 G HA2 -0.130 3.831 3.960 0.001 0.000 0.209 162 G HA3 -0.130 3.831 3.960 0.001 0.000 0.209 162 G C 0.348 175.254 174.900 0.010 0.000 0.993 162 G CA 0.001 45.104 45.100 0.004 0.000 0.669 162 G HN 0.828 nan 8.290 nan 0.000 0.519 163 K N -0.118 120.288 120.400 0.010 0.000 2.451 163 K HA 0.748 5.069 4.320 0.001 0.000 0.280 163 K C 0.673 177.277 176.600 0.007 0.000 1.020 163 K CA 1.196 57.488 56.287 0.008 0.000 1.008 163 K CB -0.286 32.217 32.500 0.004 0.000 0.917 163 K HN 1.959 nan 8.250 nan 0.000 0.478 164 R N 2.447 122.950 120.500 0.006 0.000 2.421 164 R HA 0.502 4.842 4.340 0.001 0.000 0.305 164 R C 0.065 176.361 176.300 -0.007 0.000 1.039 164 R CA 0.049 56.151 56.100 0.003 0.000 1.003 164 R CB -0.612 29.689 30.300 0.002 0.000 0.959 164 R HN 0.687 nan 8.270 nan 0.000 0.427 165 L N 2.056 123.271 121.223 -0.012 0.000 2.346 165 L HA 0.637 4.977 4.340 0.001 0.000 0.274 165 L C 1.014 177.858 176.870 -0.044 0.000 1.007 165 L CA -1.074 53.750 54.840 -0.026 0.000 0.818 165 L CB 1.945 43.989 42.059 -0.025 0.000 1.284 165 L HN 0.940 nan 8.230 nan 0.000 0.424 166 E N 2.326 122.489 120.200 -0.062 0.000 2.345 166 E HA 0.507 4.858 4.350 0.001 0.000 0.259 166 E C -1.100 175.419 176.600 -0.135 0.000 1.117 166 E CA -0.465 55.883 56.400 -0.086 0.000 0.913 166 E CB 1.637 31.285 29.700 -0.086 0.000 1.057 166 E HN 0.441 nan 8.360 nan 0.000 0.432 167 L N 0.860 121.994 121.223 -0.148 0.000 2.362 167 L HA 0.617 4.958 4.340 0.001 0.000 0.275 167 L C -0.355 176.367 176.870 -0.248 0.000 0.998 167 L CA -0.437 54.285 54.840 -0.198 0.000 0.820 167 L CB 1.599 43.587 42.059 -0.117 0.000 1.270 167 L HN 0.688 nan 8.230 nan 0.000 0.415 168 K N 3.138 123.278 120.400 -0.434 0.000 2.430 168 K HA 0.651 4.971 4.320 0.001 0.000 0.268 168 K C -1.256 175.233 176.600 -0.185 0.000 1.043 168 K CA -0.919 55.134 56.287 -0.389 0.000 0.899 168 K CB 2.430 34.608 32.500 -0.536 0.000 1.472 168 K HN 0.580 nan 8.250 nan 0.000 0.451 175 V N 0.813 120.763 119.914 0.060 0.000 2.732 175 V HA 0.674 4.795 4.120 0.001 0.000 0.297 175 V C -0.118 176.096 176.094 0.200 0.000 1.060 175 V CA -0.024 62.332 62.300 0.092 0.000 1.038 175 V CB 0.346 32.172 31.823 0.004 0.000 1.003 175 V HN 1.208 nan 8.190 nan 0.000 0.481 176 Y N 1.542 121.826 120.300 -0.027 0.000 2.656 176 Y HA 0.767 5.318 4.550 0.001 0.000 0.334 176 Y C -1.287 174.602 175.900 -0.018 0.000 1.179 176 Y CA -2.031 56.056 58.100 -0.023 0.000 1.050 176 Y CB 1.273 39.719 38.460 -0.023 0.000 1.308 176 Y HN 0.438 nan 8.280 nan 0.000 0.456 177 I N 2.613 123.125 120.570 -0.096 0.000 2.330 177 I HA 0.548 4.718 4.170 0.001 0.000 0.289 177 I C 0.179 176.222 176.117 -0.123 0.000 1.001 177 I CA -0.920 60.285 61.300 -0.159 0.000 1.193 177 I CB 1.081 39.054 38.000 -0.044 0.000 1.345 177 I HN 0.865 nan 8.210 nan 0.000 0.461 178 K N 3.834 124.101 120.400 -0.221 0.000 2.412 178 K HA 0.102 4.423 4.320 0.001 0.000 0.281 178 K C 0.534 177.122 176.600 -0.021 0.000 1.027 178 K CA -0.097 56.142 56.287 -0.080 0.000 0.989 178 K CB -0.184 32.256 32.500 -0.101 0.000 0.935 178 K HN 0.796 nan 8.250 nan 0.000 0.475 179 D N -1.173 119.239 120.400 0.019 0.000 3.076 179 D HA -0.146 4.495 4.640 0.001 0.000 0.218 179 D C 0.065 176.361 176.300 -0.007 0.000 1.156 179 D CA 0.989 54.990 54.000 0.002 0.000 0.921 179 D CB -1.546 39.249 40.800 -0.009 0.000 1.113 179 D HN 0.583 nan 8.370 nan 0.000 0.418 180 L N 1.480 122.705 121.223 0.004 0.000 2.477 180 L HA 0.198 4.539 4.340 0.001 0.000 0.272 180 L C 0.845 177.701 176.870 -0.022 0.000 1.157 180 L CA -0.137 54.702 54.840 -0.001 0.000 0.889 180 L CB 0.569 42.636 42.059 0.014 0.000 1.158 180 L HN 0.155 nan 8.230 nan 0.000 0.473 181 S N 3.444 119.123 115.700 -0.036 0.000 2.592 181 S HA 0.671 5.142 4.470 0.001 0.000 0.271 181 S C 0.024 174.563 174.600 -0.102 0.000 1.326 181 S CA -0.233 57.907 58.200 -0.099 0.000 1.024 181 S CB 1.280 64.415 63.200 -0.109 0.000 0.921 181 S HN 0.949 nan 8.310 nan 0.000 0.527 182 S N 1.424 116.991 115.700 -0.222 0.000 2.543 182 S HA 0.639 5.110 4.470 0.001 0.000 0.271 182 S C -1.717 172.717 174.600 -0.278 0.000 1.148 182 S CA -0.848 57.266 58.200 -0.143 0.000 0.914 182 S CB 0.371 63.521 63.200 -0.083 0.000 1.096 182 S HN 0.603 nan 8.310 nan 0.000 0.471 183 F N 2.839 122.771 119.950 -0.030 0.000 2.458 183 F HA 0.530 5.058 4.527 0.002 0.000 0.336 183 F C 0.202 175.998 175.800 -0.008 0.000 1.114 183 F CA -0.752 57.234 58.000 -0.023 0.000 0.987 183 F CB 2.053 41.032 39.000 -0.035 0.000 1.130 183 F HN 0.376 nan 8.300 nan 0.000 0.458 184 V N 2.417 122.432 119.914 0.168 0.000 2.508 184 V HA 0.284 4.405 4.120 0.001 0.000 0.281 184 V C 0.118 176.303 176.094 0.152 0.000 1.041 184 V CA -0.382 61.997 62.300 0.132 0.000 1.016 184 V CB 0.780 32.654 31.823 0.087 0.000 0.984 184 V HN 0.825 nan 8.190 nan 0.000 0.478 185 T N 1.477 116.129 114.554 0.163 0.000 2.809 185 T HA 0.450 4.800 4.350 0.001 0.000 0.284 185 T C 0.351 175.180 174.700 0.215 0.000 0.992 185 T CA -0.870 61.316 62.100 0.144 0.000 0.957 185 T CB 1.516 70.480 68.868 0.160 0.000 0.942 185 T HN 0.795 nan 8.240 nan 0.000 0.439 186 K N 2.268 122.697 120.400 0.049 0.000 2.367 186 K HA 0.237 4.558 4.320 0.001 0.000 0.194 186 K C 0.091 176.515 176.600 -0.292 0.000 1.027 186 K CA -0.318 56.004 56.287 0.058 0.000 1.075 186 K CB 0.311 32.829 32.500 0.030 0.000 0.845 186 K HN 0.379 nan 8.250 nan 0.000 0.529 187 N N 0.029 118.265 118.700 -0.773 0.000 2.357 187 N HA 0.139 4.880 4.740 0.001 0.000 0.284 187 N C 0.518 175.189 175.510 -1.397 0.000 1.236 187 N CA -0.548 51.907 53.050 -0.991 0.000 0.774 187 N CB 2.415 40.644 38.487 -0.430 0.000 1.534 187 N HN -0.221 nan 8.380 nan 0.000 0.478 188 V N 1.430 120.786 119.914 -0.931 0.000 2.427 188 V HA -0.144 3.977 4.120 0.001 0.000 0.248 188 V C 2.368 178.293 176.094 -0.281 0.000 1.051 188 V CA 1.596 63.648 62.300 -0.415 0.000 1.048 188 V CB -0.249 31.519 31.823 -0.091 0.000 0.666 188 V HN 0.625 nan 8.190 nan 0.000 0.456 189 K N 0.090 120.345 120.400 -0.241 0.000 1.985 189 K HA -0.226 4.094 4.320 0.001 0.000 0.210 189 K C 2.193 178.711 176.600 -0.137 0.000 1.047 189 K CA 2.008 58.206 56.287 -0.148 0.000 0.932 189 K CB -0.192 32.240 32.500 -0.114 0.000 0.716 189 K HN 0.524 nan 8.250 nan 0.000 0.439 190 E N 0.418 120.516 120.200 -0.171 0.000 2.097 190 E HA -0.239 4.111 4.350 0.001 0.000 0.196 190 E C 2.083 178.597 176.600 -0.144 0.000 1.000 190 E CA 1.475 57.804 56.400 -0.118 0.000 0.804 190 E CB -0.153 29.472 29.700 -0.125 0.000 0.740 190 E HN 0.372 nan 8.360 nan 0.000 0.454 191 I N 0.772 121.189 120.570 -0.255 0.000 2.406 191 I HA -0.215 3.956 4.170 0.001 0.000 0.249 191 I C 2.618 178.482 176.117 -0.422 0.000 1.122 191 I CA 1.562 62.652 61.300 -0.349 0.000 1.431 191 I CB -0.108 37.581 38.000 -0.519 0.000 1.087 191 I HN 0.103 nan 8.210 nan 0.000 0.424 192 E N -0.187 119.811 120.200 -0.337 0.000 2.110 192 E HA -0.362 3.988 4.350 0.001 0.000 0.193 192 E C 2.059 178.683 176.600 0.040 0.000 0.988 192 E CA 1.704 58.068 56.400 -0.061 0.000 0.804 192 E CB -1.218 28.491 29.700 0.016 0.000 0.745 192 E HN 0.694 nan 8.360 nan 0.000 0.458 193 H N 0.656 119.663 119.070 -0.106 0.000 2.319 193 H HA -0.094 4.464 4.556 0.002 0.000 0.297 193 H C 2.215 177.494 175.328 -0.082 0.000 1.097 193 H CA 1.987 57.979 56.048 -0.094 0.000 1.285 193 H CB -0.573 29.109 29.762 -0.132 0.000 1.368 193 H HN 0.250 nan 8.280 nan 0.000 0.495 194 V N 1.167 121.085 119.914 0.008 0.000 2.287 194 V HA -0.306 3.815 4.120 0.001 0.000 0.248 194 V C 2.963 179.204 176.094 0.246 0.000 1.053 194 V CA 2.147 64.435 62.300 -0.019 0.000 1.027 194 V CB -0.739 31.090 31.823 0.011 0.000 0.646 194 V HN 0.418 nan 8.190 nan 0.000 0.447 195 M N 0.296 120.062 119.600 0.277 0.000 2.149 195 M HA -0.198 4.282 4.480 0.001 0.000 0.261 195 M C 2.115 178.590 176.300 0.292 0.000 1.064 195 M CA 1.915 57.388 55.300 0.289 0.000 1.102 195 M CB -0.321 32.310 32.600 0.052 0.000 1.369 195 M HN 0.388 nan 8.290 nan 0.000 0.408 196 N N 0.772 119.590 118.700 0.197 0.000 2.084 196 N HA -0.129 4.612 4.740 0.001 0.000 0.190 196 N C 1.770 177.379 175.510 0.165 0.000 1.030 196 N CA 1.388 54.530 53.050 0.153 0.000 0.849 196 N CB -0.635 37.907 38.487 0.091 0.000 1.012 196 N HN 0.408 nan 8.380 nan 0.000 0.423 197 L N 0.499 121.836 121.223 0.189 0.000 2.013 197 L HA -0.157 4.184 4.340 0.001 0.000 0.212 197 L C 2.443 179.392 176.870 0.131 0.000 1.073 197 L CA 1.598 56.517 54.840 0.132 0.000 0.753 197 L CB -0.994 41.093 42.059 0.046 0.000 0.890 197 L HN 0.244 nan 8.230 nan 0.000 0.432 198 G N -0.335 108.610 108.800 0.241 0.000 2.446 198 G HA2 -0.286 3.674 3.960 0.001 0.000 0.217 198 G HA3 -0.286 3.674 3.960 0.001 0.000 0.217 198 G C 1.351 176.253 174.900 0.002 0.000 1.168 198 G CA 0.830 46.012 45.100 0.138 0.000 0.771 198 G HN 0.323 nan 8.290 nan 0.000 0.551 199 N N 0.317 119.120 118.700 0.172 0.000 2.104 199 N HA -0.121 4.620 4.740 0.001 0.000 0.190 199 N C 2.172 177.695 175.510 0.022 0.000 1.024 199 N CA 1.191 54.294 53.050 0.088 0.000 0.853 199 N CB -0.501 38.058 38.487 0.120 0.000 1.008 199 N HN 0.523 nan 8.380 nan 0.000 0.424 200 Q N 0.052 119.875 119.800 0.038 0.000 2.112 200 Q HA -0.126 4.214 4.340 0.001 0.000 0.206 200 Q C 1.314 177.310 176.000 -0.007 0.000 0.987 200 Q CA 1.835 57.649 55.803 0.018 0.000 0.858 200 Q CB 0.014 28.772 28.738 0.034 0.000 0.905 200 Q HN 0.365 nan 8.270 nan 0.000 0.420 201 T N 0.190 114.732 114.554 -0.019 0.000 2.812 201 T HA -0.054 4.297 4.350 0.001 0.000 0.264 201 T C 1.037 175.694 174.700 -0.073 0.000 1.042 201 T CA 0.363 62.438 62.100 -0.042 0.000 1.140 201 T CB -0.076 68.763 68.868 -0.048 0.000 0.870 201 T HN 0.233 nan 8.240 nan 0.000 0.445 212 V N 0.620 120.448 119.914 -0.144 0.000 2.239 212 V HA -0.182 3.938 4.120 0.001 0.000 0.242 212 V C 2.931 178.840 176.094 -0.308 0.000 1.038 212 V CA 2.799 64.905 62.300 -0.323 0.000 1.002 212 V CB -0.043 31.547 31.823 -0.389 0.000 0.641 212 V HN 0.947 nan 8.190 nan 0.000 0.449 213 S N 0.926 116.499 115.700 -0.212 0.000 2.474 213 S HA -0.142 4.329 4.470 0.001 0.000 0.235 213 S C 1.967 176.495 174.600 -0.121 0.000 0.997 213 S CA 1.322 59.426 58.200 -0.160 0.000 0.949 213 S CB -0.532 62.598 63.200 -0.117 0.000 0.766 213 S HN 0.715 nan 8.310 nan 0.000 0.517 214 S N 1.587 117.224 115.700 -0.106 0.000 2.461 214 S HA 0.144 4.615 4.470 0.001 0.000 0.228 214 S C 1.585 176.128 174.600 -0.097 0.000 1.005 214 S CA -0.125 58.020 58.200 -0.092 0.000 0.942 214 S CB -0.336 62.821 63.200 -0.073 0.000 0.776 214 S HN 0.554 nan 8.310 nan 0.000 0.514 215 R N 1.701 122.161 120.500 -0.066 0.000 2.466 215 R HA 0.304 4.645 4.340 0.001 0.000 0.279 215 R C -0.122 176.197 176.300 0.031 0.000 0.976 215 R CA 0.165 56.265 56.100 -0.001 0.000 1.081 215 R CB 0.577 30.957 30.300 0.133 0.000 1.215 215 R HN 0.577 nan 8.270 nan 0.000 0.546 216 S N -0.741 114.902 115.700 -0.094 0.000 2.599 216 S HA 0.423 4.894 4.470 0.001 0.000 0.287 216 S C -0.727 173.730 174.600 -0.239 0.000 1.105 216 S CA -0.995 57.167 58.200 -0.062 0.000 0.899 216 S CB 1.724 64.930 63.200 0.009 0.000 1.100 216 S HN 0.121 nan 8.310 nan 0.000 0.482 217 H N 0.540 119.666 119.070 0.093 0.000 2.459 217 H HA 0.673 5.229 4.556 0.001 0.000 0.332 217 H C -0.342 175.047 175.328 0.103 0.000 1.094 217 H CA -0.544 55.557 56.048 0.089 0.000 1.224 217 H CB 1.681 31.493 29.762 0.084 0.000 1.449 217 H HN 0.902 nan 8.280 nan 0.000 0.484 218 A N 4.017 126.976 122.820 0.232 0.000 2.288 218 A HA 0.529 4.849 4.320 0.001 0.000 0.320 218 A C -0.501 177.271 177.584 0.313 0.000 1.217 218 A CA -0.624 51.571 52.037 0.264 0.000 0.840 218 A CB 0.141 19.308 19.000 0.278 0.000 1.179 218 A HN 0.500 nan 8.150 nan 0.000 0.504 219 I N 2.317 123.088 120.570 0.335 0.000 2.382 219 I HA 0.329 4.499 4.170 0.001 0.000 0.286 219 I C -0.664 175.682 176.117 0.382 0.000 1.002 219 I CA -0.177 61.300 61.300 0.296 0.000 1.135 219 I CB 1.288 39.400 38.000 0.187 0.000 1.288 219 I HN 0.583 nan 8.210 nan 0.000 0.448 220 F N 7.279 127.302 119.950 0.121 0.000 2.410 220 F HA 0.661 5.188 4.527 0.001 0.000 0.349 220 F C -0.234 175.592 175.800 0.044 0.000 1.117 220 F CA -0.383 57.595 58.000 -0.038 0.000 1.104 220 F CB 0.644 39.479 39.000 -0.275 0.000 1.122 220 F HN 0.243 nan 8.300 nan 0.000 0.483 221 I N 7.134 127.559 120.570 -0.242 0.000 2.474 221 I HA 0.419 4.590 4.170 0.001 0.000 0.294 221 I C -0.803 175.242 176.117 -0.120 0.000 1.005 221 I CA -0.668 60.585 61.300 -0.078 0.000 1.113 221 I CB 1.963 39.935 38.000 -0.046 0.000 1.289 221 I HN 0.380 nan 8.210 nan 0.000 0.436 222 I N 4.716 125.309 120.570 0.038 0.000 2.447 222 I HA 0.313 4.483 4.170 0.001 0.000 0.287 222 I C -0.136 176.004 176.117 0.038 0.000 1.023 222 I CA -0.511 60.829 61.300 0.066 0.000 1.083 222 I CB 2.242 40.347 38.000 0.175 0.000 1.245 222 I HN 0.566 nan 8.210 nan 0.000 0.434 223 T N 2.929 117.496 114.554 0.020 0.000 2.867 223 T HA 0.691 5.042 4.350 0.001 0.000 0.282 223 T C -0.465 174.246 174.700 0.017 0.000 1.000 223 T CA -0.720 61.389 62.100 0.017 0.000 1.042 223 T CB 1.983 70.857 68.868 0.009 0.000 0.973 223 T HN 0.216 nan 8.240 nan 0.000 0.465 224 V N 1.813 121.738 119.914 0.017 0.000 2.349 224 V HA 0.457 4.578 4.120 0.001 0.000 0.284 224 V C 0.127 176.257 176.094 0.060 0.000 1.014 224 V CA -0.855 61.468 62.300 0.037 0.000 0.826 224 V CB 1.112 32.942 31.823 0.012 0.000 1.009 224 V HN 1.035 nan 8.190 nan 0.000 0.431 225 E N 3.556 123.792 120.200 0.060 0.000 2.249 225 E HA 0.497 4.847 4.350 0.001 0.000 0.280 225 E C -0.708 175.905 176.600 0.021 0.000 1.016 225 E CA -0.307 56.109 56.400 0.027 0.000 0.830 225 E CB 1.433 31.138 29.700 0.007 0.000 1.081 225 E HN 0.978 nan 8.360 nan 0.000 0.395 226 C N 4.152 123.412 119.300 -0.068 0.000 2.551 226 C HA 0.819 5.279 4.460 0.001 0.000 0.332 226 C C -0.976 173.877 174.990 -0.228 0.000 1.139 226 C CA -0.043 58.819 59.018 -0.261 0.000 1.328 226 C CB 0.240 27.826 27.740 -0.257 0.000 1.903 226 C HN 0.840 nan 8.230 nan 0.000 0.459 227 S N 3.254 118.796 115.700 -0.262 0.000 2.538 227 S HA 0.938 5.409 4.470 0.001 0.000 0.288 227 S C -0.487 174.021 174.600 -0.153 0.000 1.108 227 S CA -0.058 58.045 58.200 -0.160 0.000 0.971 227 S CB 1.547 64.685 63.200 -0.104 0.000 1.041 227 S HN 1.350 nan 8.310 nan 0.000 0.483 237 I N 2.215 122.750 120.570 -0.059 0.000 2.478 237 I HA 0.499 4.669 4.170 0.001 0.000 0.287 237 I C -0.490 175.587 176.117 -0.067 0.000 1.042 237 I CA -0.916 60.344 61.300 -0.067 0.000 1.067 237 I CB 2.141 40.106 38.000 -0.057 0.000 1.233 237 I HN 0.227 nan 8.210 nan 0.000 0.431 238 R N 4.377 124.834 120.500 -0.072 0.000 2.536 238 R HA 0.779 5.120 4.340 0.001 0.000 0.279 238 R C -0.877 175.392 176.300 -0.052 0.000 1.001 238 R CA -0.789 55.271 56.100 -0.068 0.000 1.027 238 R CB 2.307 32.570 30.300 -0.062 0.000 1.096 238 R HN 0.515 nan 8.270 nan 0.000 0.502 239 V N -1.485 118.397 119.914 -0.053 0.000 2.623 239 V HA 0.808 4.929 4.120 0.001 0.000 0.304 239 V C -0.275 175.801 176.094 -0.030 0.000 1.054 239 V CA -0.832 61.449 62.300 -0.032 0.000 0.882 239 V CB 1.750 33.553 31.823 -0.032 0.000 1.002 239 V HN 0.853 nan 8.190 nan 0.000 0.424 240 G N 3.548 112.345 108.800 -0.004 0.000 2.448 240 G HA2 0.764 4.725 3.960 0.001 0.000 0.324 240 G HA3 0.764 4.725 3.960 0.001 0.000 0.324 240 G C -0.942 173.969 174.900 0.018 0.000 1.203 240 G CA -0.938 44.170 45.100 0.013 0.000 0.954 240 G HN 1.195 nan 8.290 nan 0.000 0.480 241 K N -0.092 120.326 120.400 0.029 0.000 2.318 241 K HA 0.793 5.113 4.320 0.001 0.000 0.249 241 K C -1.642 174.987 176.600 0.048 0.000 0.942 241 K CA -1.025 55.282 56.287 0.033 0.000 0.808 241 K CB 2.560 35.076 32.500 0.026 0.000 1.189 241 K HN 0.354 nan 8.250 nan 0.000 0.428 242 L N 2.503 123.760 121.223 0.056 0.000 2.343 242 L HA 0.456 4.796 4.340 0.001 0.000 0.278 242 L C -1.675 175.252 176.870 0.095 0.000 0.996 242 L CA -0.438 54.445 54.840 0.073 0.000 0.831 242 L CB 1.564 43.666 42.059 0.071 0.000 1.232 242 L HN 0.697 nan 8.230 nan 0.000 0.413 243 N N 6.507 125.267 118.700 0.100 0.000 2.457 243 N HA 0.385 5.126 4.740 0.001 0.000 0.250 243 N C -1.109 174.490 175.510 0.148 0.000 0.982 243 N CA -0.144 52.978 53.050 0.119 0.000 0.941 243 N CB 1.665 40.215 38.487 0.105 0.000 1.120 243 N HN 0.548 nan 8.380 nan 0.000 0.505 244 L N 2.518 123.846 121.223 0.174 0.000 2.272 244 L HA 0.410 4.751 4.340 0.001 0.000 0.284 244 L C -0.203 176.783 176.870 0.193 0.000 1.045 244 L CA -0.686 54.253 54.840 0.164 0.000 0.842 244 L CB 0.857 42.997 42.059 0.134 0.000 1.224 244 L HN 0.055 nan 8.230 nan 0.000 0.430 245 V N 1.587 121.628 119.914 0.212 0.000 2.667 245 V HA 0.439 4.559 4.120 0.001 0.000 0.308 245 V C -0.568 175.674 176.094 0.248 0.000 1.048 245 V CA -0.533 61.910 62.300 0.239 0.000 0.928 245 V CB 2.209 34.178 31.823 0.245 0.000 1.004 245 V HN 0.583 nan 8.190 nan 0.000 0.444 246 D N 3.500 124.040 120.400 0.234 0.000 2.358 246 D HA 0.388 5.028 4.640 0.001 0.000 0.253 246 D C -0.518 175.899 176.300 0.195 0.000 1.288 246 D CA -0.300 53.816 54.000 0.192 0.000 0.950 246 D CB 0.872 41.760 40.800 0.148 0.000 1.197 246 D HN 0.363 nan 8.370 nan 0.000 0.550 247 L N 1.396 122.754 121.223 0.225 0.000 2.466 247 L HA 0.550 4.891 4.340 0.001 0.000 0.257 247 L C 1.296 178.151 176.870 -0.025 0.000 1.189 247 L CA -0.915 54.072 54.840 0.244 0.000 0.813 247 L CB 0.554 42.812 42.059 0.332 0.000 1.118 247 L HN 0.391 nan 8.230 nan 0.000 0.471 248 A N 0.755 123.385 122.820 -0.317 0.000 2.466 248 A HA 0.373 4.693 4.320 0.001 0.000 0.238 248 A C 0.675 178.136 177.584 -0.205 0.000 1.074 248 A CA 0.122 51.945 52.037 -0.357 0.000 0.774 248 A CB -0.164 18.505 19.000 -0.552 0.000 1.015 248 A HN 0.823 nan 8.150 nan 0.000 0.498 249 G N 0.629 109.324 108.800 -0.176 0.000 2.265 249 G HA2 0.286 4.246 3.960 0.001 0.000 0.240 249 G HA3 0.286 4.246 3.960 0.001 0.000 0.240 249 G C 1.042 175.809 174.900 -0.222 0.000 1.270 249 G CA 0.389 45.379 45.100 -0.183 0.000 0.901 249 G HN 1.533 nan 8.290 nan 0.000 0.507 250 S N 1.622 117.113 115.700 -0.348 0.000 2.603 250 S HA 0.043 4.513 4.470 0.001 0.000 0.229 250 S C 0.873 175.358 174.600 -0.191 0.000 0.972 250 S CA 0.806 58.778 58.200 -0.379 0.000 0.935 250 S CB -0.662 62.112 63.200 -0.711 0.000 0.769 250 S HN 1.340 nan 8.310 nan 0.000 0.536 293 I N 2.324 122.846 120.570 -0.080 0.000 2.208 293 I HA -0.244 3.926 4.170 0.001 0.000 0.245 293 I C 0.952 177.059 176.117 -0.017 0.000 1.097 293 I CA 1.408 62.652 61.300 -0.094 0.000 1.363 293 I CB -0.118 37.841 38.000 -0.068 0.000 1.051 293 I HN 0.270 nan 8.210 nan 0.000 0.413 294 N N 0.298 118.999 118.700 0.001 0.000 2.270 294 N HA 0.031 4.772 4.740 0.001 0.000 0.198 294 N C 1.565 177.098 175.510 0.040 0.000 1.117 294 N CA 0.060 53.128 53.050 0.030 0.000 0.845 294 N CB 0.527 39.022 38.487 0.013 0.000 0.980 294 N HN 0.197 nan 8.380 nan 0.000 0.486 295 L N 1.156 122.394 121.223 0.024 0.000 2.013 295 L HA -0.164 4.177 4.340 0.001 0.000 0.212 295 L C 2.041 178.926 176.870 0.026 0.000 1.073 295 L CA 1.753 56.604 54.840 0.017 0.000 0.753 295 L CB -0.681 41.379 42.059 0.001 0.000 0.890 295 L HN 0.000 nan 8.230 nan 0.000 0.432 296 S N -0.891 114.833 115.700 0.040 0.000 2.383 296 S HA -0.085 4.386 4.470 0.001 0.000 0.227 296 S C 1.938 176.550 174.600 0.021 0.000 1.026 296 S CA 1.117 59.313 58.200 -0.007 0.000 0.981 296 S CB -0.341 62.796 63.200 -0.104 0.000 0.818 296 S HN 0.419 nan 8.310 nan 0.000 0.472 297 L N 1.174 122.469 121.223 0.119 0.000 2.083 297 L HA -0.130 4.211 4.340 0.001 0.000 0.209 297 L C 2.311 179.215 176.870 0.057 0.000 1.083 297 L CA 1.098 56.010 54.840 0.121 0.000 0.752 297 L CB -0.446 41.677 42.059 0.108 0.000 0.899 297 L HN 0.318 nan 8.230 nan 0.000 0.433 298 S N -0.331 115.394 115.700 0.041 0.000 2.371 298 S HA -0.091 4.380 4.470 0.001 0.000 0.224 298 S C 2.125 176.744 174.600 0.032 0.000 1.029 298 S CA 0.928 59.147 58.200 0.030 0.000 0.978 298 S CB -0.195 63.020 63.200 0.024 0.000 0.833 298 S HN 0.528 nan 8.310 nan 0.000 0.466 299 A N 1.853 124.687 122.820 0.023 0.000 1.865 299 A HA -0.115 4.205 4.320 0.001 0.000 0.217 299 A C 2.134 179.731 177.584 0.021 0.000 1.191 299 A CA 1.626 53.672 52.037 0.015 0.000 0.623 299 A CB -0.911 18.092 19.000 0.006 0.000 0.826 299 A HN 0.414 nan 8.150 nan 0.000 0.444 300 L N 0.115 121.356 121.223 0.031 0.000 2.079 300 L HA -0.070 4.271 4.340 0.001 0.000 0.210 300 L C 2.361 179.329 176.870 0.164 0.000 1.081 300 L CA 2.255 57.133 54.840 0.064 0.000 0.752 300 L CB -0.945 41.148 42.059 0.057 0.000 0.896 300 L HN 0.327 nan 8.230 nan 0.000 0.433 301 G N -0.847 108.037 108.800 0.141 0.000 2.421 301 G HA2 -0.280 3.680 3.960 0.001 0.000 0.216 301 G HA3 -0.280 3.680 3.960 0.001 0.000 0.216 301 G C 1.405 176.409 174.900 0.173 0.000 1.171 301 G CA 0.772 46.005 45.100 0.221 0.000 0.775 301 G HN 0.466 nan 8.290 nan 0.000 0.543 302 N N 0.417 119.164 118.700 0.079 0.000 2.244 302 N HA -0.070 4.671 4.740 0.001 0.000 0.183 302 N C 2.261 177.760 175.510 -0.018 0.000 1.016 302 N CA 0.833 53.903 53.050 0.032 0.000 0.866 302 N CB -0.391 38.105 38.487 0.015 0.000 0.980 302 N HN 0.188 nan 8.380 nan 0.000 0.430 303 V N 2.103 121.991 119.914 -0.044 0.000 2.427 303 V HA -0.126 3.994 4.120 0.001 0.000 0.248 303 V C 2.288 178.320 176.094 -0.102 0.000 1.051 303 V CA 0.972 63.185 62.300 -0.145 0.000 1.048 303 V CB -0.272 31.450 31.823 -0.168 0.000 0.666 303 V HN 0.231 nan 8.190 nan 0.000 0.456 304 I N 0.399 120.949 120.570 -0.032 0.000 2.252 304 I HA -0.204 3.967 4.170 0.001 0.000 0.245 304 I C 2.663 178.727 176.117 -0.088 0.000 1.102 304 I CA 1.791 63.036 61.300 -0.092 0.000 1.385 304 I CB -1.118 36.754 38.000 -0.212 0.000 1.064 304 I HN 0.331 nan 8.210 nan 0.000 0.414 305 A N 0.967 123.770 122.820 -0.029 0.000 1.898 305 A HA -0.040 4.281 4.320 0.001 0.000 0.216 305 A C 2.610 180.174 177.584 -0.034 0.000 1.181 305 A CA 1.633 53.659 52.037 -0.018 0.000 0.620 305 A CB -0.661 18.353 19.000 0.023 0.000 0.819 305 A HN 0.400 nan 8.150 nan 0.000 0.442 306 A N 0.059 122.849 122.820 -0.051 0.000 1.865 306 A HA -0.112 4.208 4.320 0.001 0.000 0.217 306 A C 2.152 179.694 177.584 -0.069 0.000 1.191 306 A CA 1.623 53.621 52.037 -0.065 0.000 0.623 306 A CB -0.809 18.124 19.000 -0.112 0.000 0.826 306 A HN 0.467 nan 8.150 nan 0.000 0.444 307 L N -0.842 120.328 121.223 -0.088 0.000 2.127 307 L HA -0.117 4.223 4.340 0.001 0.000 0.211 307 L C 1.865 178.708 176.870 -0.044 0.000 1.089 307 L CA 0.674 55.476 54.840 -0.064 0.000 0.757 307 L CB -0.670 41.354 42.059 -0.058 0.000 0.899 307 L HN 0.495 nan 8.230 nan 0.000 0.434 315 I N 6.747 126.969 120.570 -0.580 0.000 2.325 315 I HA 0.231 4.402 4.170 0.001 0.000 0.291 315 I C -1.997 173.586 176.117 -0.890 0.000 1.019 315 I CA -2.645 58.263 61.300 -0.653 0.000 1.302 315 I CB 0.980 38.546 38.000 -0.723 0.000 1.401 315 I HN 0.587 nan 8.210 nan 0.000 0.485 316 P HA 0.111 nan 4.420 nan 0.000 0.220 316 P C 0.286 177.481 177.300 -0.175 0.000 1.806 316 P CA -0.144 62.825 63.100 -0.219 0.000 0.976 316 P CB -0.099 31.597 31.700 -0.007 0.000 1.952 317 Y N 1.097 121.337 120.300 -0.100 0.000 2.145 317 Y HA -0.172 4.378 4.550 0.001 0.000 0.286 317 Y C 2.561 178.444 175.900 -0.028 0.000 1.145 317 Y CA 1.340 59.404 58.100 -0.061 0.000 1.148 317 Y CB -0.891 37.529 38.460 -0.068 0.000 0.981 317 Y HN 0.043 nan 8.280 nan 0.000 0.507 318 R N 0.490 121.090 120.500 0.166 0.000 2.328 318 R HA -0.014 4.326 4.340 0.001 0.000 0.206 318 R C 0.767 177.108 176.300 0.069 0.000 0.990 318 R CA 0.583 56.744 56.100 0.102 0.000 1.085 318 R CB -1.112 29.246 30.300 0.097 0.000 0.998 318 R HN 0.440 nan 8.270 nan 0.000 0.484 319 D N 0.358 120.797 120.400 0.064 0.000 2.269 319 D HA -0.010 4.631 4.640 0.001 0.000 0.208 319 D C 0.804 177.117 176.300 0.021 0.000 0.963 319 D CA 1.237 55.261 54.000 0.040 0.000 0.864 319 D CB 0.155 40.976 40.800 0.035 0.000 0.936 319 D HN 0.494 nan 8.370 nan 0.000 0.505 320 S N -1.571 114.140 115.700 0.018 0.000 2.579 320 S HA 0.337 4.807 4.470 0.001 0.000 0.272 320 S C 0.630 175.222 174.600 -0.013 0.000 1.141 320 S CA -0.887 57.309 58.200 -0.005 0.000 0.843 320 S CB 2.399 65.586 63.200 -0.021 0.000 1.122 320 S HN -0.308 nan 8.310 nan 0.000 0.468 321 K N 0.318 120.700 120.400 -0.030 0.000 2.057 321 K HA -0.041 4.280 4.320 0.001 0.000 0.207 321 K C 1.856 178.424 176.600 -0.054 0.000 1.049 321 K CA 1.242 57.507 56.287 -0.037 0.000 0.931 321 K CB -0.852 31.626 32.500 -0.037 0.000 0.714 321 K HN 0.583 nan 8.250 nan 0.000 0.440 322 L N 1.713 122.879 121.223 -0.095 0.000 2.046 322 L HA -0.164 4.177 4.340 0.001 0.000 0.208 322 L C 2.270 179.091 176.870 -0.083 0.000 1.077 322 L CA 2.251 57.008 54.840 -0.138 0.000 0.747 322 L CB -0.934 40.948 42.059 -0.295 0.000 0.896 322 L HN 0.343 nan 8.230 nan 0.000 0.432 323 T N -3.772 110.761 114.554 -0.034 0.000 2.985 323 T HA -0.081 4.269 4.350 0.001 0.000 0.266 323 T C 2.009 176.761 174.700 0.086 0.000 1.076 323 T CA 0.712 62.842 62.100 0.050 0.000 1.135 323 T CB -0.418 68.500 68.868 0.083 0.000 0.890 323 T HN 0.346 nan 8.240 nan 0.000 0.480 324 R N 0.694 121.213 120.500 0.032 0.000 2.081 324 R HA 0.163 4.503 4.340 0.001 0.000 0.235 324 R C 2.369 178.630 176.300 -0.066 0.000 1.131 324 R CA 1.167 57.257 56.100 -0.018 0.000 0.960 324 R CB -0.571 29.721 30.300 -0.013 0.000 0.856 324 R HN 0.368 nan 8.270 nan 0.000 0.436 325 L N 0.458 121.651 121.223 -0.049 0.000 2.395 325 L HA -0.025 4.316 4.340 0.001 0.000 0.218 325 L C 1.266 178.105 176.870 -0.050 0.000 1.130 325 L CA 0.660 55.473 54.840 -0.045 0.000 0.826 325 L CB 0.155 42.195 42.059 -0.032 0.000 0.941 325 L HN 0.159 nan 8.230 nan 0.000 0.451 326 L N -1.024 120.162 121.223 -0.062 0.000 3.062 326 L HA 0.140 4.481 4.340 0.001 0.000 0.255 326 L C 1.610 178.429 176.870 -0.084 0.000 1.274 326 L CA -0.109 54.694 54.840 -0.061 0.000 1.047 326 L CB 0.304 42.313 42.059 -0.083 0.000 1.402 326 L HN 0.187 nan 8.230 nan 0.000 0.550 327 Q N 0.622 120.300 119.800 -0.202 0.000 2.050 327 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 327 Q C 1.379 177.204 176.000 -0.293 0.000 0.980 327 Q CA 1.903 57.400 55.803 -0.510 0.000 0.840 327 Q CB 0.310 28.645 28.738 -0.672 0.000 0.898 327 Q HN 0.433 nan 8.270 nan 0.000 0.424 328 D N -0.643 119.659 120.400 -0.164 0.000 2.219 328 D HA -0.068 4.572 4.640 0.001 0.000 0.205 328 D C 1.695 177.990 176.300 -0.009 0.000 0.970 328 D CA 0.966 54.923 54.000 -0.072 0.000 0.851 328 D CB 0.024 40.800 40.800 -0.040 0.000 0.943 328 D HN 0.155 nan 8.370 nan 0.000 0.488 329 S N -0.351 115.352 115.700 0.005 0.000 2.522 329 S HA 0.061 4.531 4.470 0.001 0.000 0.227 329 S C 0.992 175.641 174.600 0.081 0.000 0.986 329 S CA 0.247 58.481 58.200 0.057 0.000 0.929 329 S CB 0.450 63.692 63.200 0.070 0.000 0.769 329 S HN 0.186 nan 8.310 nan 0.000 0.529 330 L N 0.884 122.150 121.223 0.073 0.000 2.462 330 L HA 0.571 4.912 4.340 0.001 0.000 0.255 330 L C 0.908 177.866 176.870 0.148 0.000 1.076 330 L CA -0.400 54.508 54.840 0.112 0.000 0.920 330 L CB 1.094 43.230 42.059 0.128 0.000 1.214 330 L HN 0.258 nan 8.230 nan 0.000 0.472 331 G N 1.012 109.871 108.800 0.098 0.000 2.232 331 G HA2 -0.200 3.760 3.960 0.001 0.000 0.226 331 G HA3 -0.200 3.760 3.960 0.001 0.000 0.226 331 G C 0.428 175.363 174.900 0.059 0.000 0.996 331 G CA -0.160 44.997 45.100 0.096 0.000 0.626 331 G HN 0.783 nan 8.290 nan 0.000 0.509 332 G N 0.061 108.881 108.800 0.033 0.000 2.849 332 G HA2 0.450 4.411 3.960 0.001 0.000 0.174 332 G HA3 0.450 4.411 3.960 0.001 0.000 0.174 332 G C 0.051 174.967 174.900 0.028 0.000 1.370 332 G CA 0.401 45.506 45.100 0.008 0.000 1.040 332 G HN 0.727 nan 8.290 nan 0.000 0.582 333 N N 0.605 119.321 118.700 0.026 0.000 3.083 333 N HA 0.532 5.273 4.740 0.001 0.000 0.260 333 N C -0.469 175.087 175.510 0.078 0.000 1.163 333 N CA 0.112 53.195 53.050 0.056 0.000 1.060 333 N CB -0.094 38.418 38.487 0.041 0.000 1.345 333 N HN 0.731 nan 8.380 nan 0.000 0.515 334 A N 1.699 124.569 122.820 0.083 0.000 2.597 334 A HA 0.441 4.762 4.320 0.001 0.000 0.292 334 A C -1.242 176.376 177.584 0.057 0.000 1.057 334 A CA -0.922 51.171 52.037 0.092 0.000 0.674 334 A CB 0.988 20.032 19.000 0.074 0.000 1.278 334 A HN 0.348 nan 8.150 nan 0.000 0.416 335 K N 1.120 121.540 120.400 0.033 0.000 2.234 335 K HA 0.599 4.919 4.320 0.001 0.000 0.277 335 K C -0.950 175.660 176.600 0.017 0.000 1.038 335 K CA -0.085 56.191 56.287 -0.019 0.000 0.888 335 K CB 1.505 33.946 32.500 -0.098 0.000 1.091 335 K HN 0.604 nan 8.250 nan 0.000 0.467 336 T N 3.508 118.078 114.554 0.027 0.000 2.824 336 T HA 0.461 4.812 4.350 0.001 0.000 0.282 336 T C -0.224 174.478 174.700 0.004 0.000 0.993 336 T CA -0.601 61.539 62.100 0.068 0.000 0.967 336 T CB 0.876 69.836 68.868 0.153 0.000 0.960 336 T HN 0.348 nan 8.240 nan 0.000 0.441 337 I N 3.273 123.820 120.570 -0.038 0.000 2.404 337 I HA 0.483 4.654 4.170 0.001 0.000 0.293 337 I C -0.119 175.790 176.117 -0.346 0.000 0.992 337 I CA -0.704 60.516 61.300 -0.133 0.000 1.149 337 I CB 1.757 39.695 38.000 -0.104 0.000 1.315 337 I HN 0.424 nan 8.210 nan 0.000 0.446 338 M N 7.173 126.484 119.600 -0.482 0.000 2.336 338 M HA 0.532 5.012 4.480 0.001 0.000 0.342 338 M C -1.547 174.486 176.300 -0.444 0.000 1.128 338 M CA -0.648 54.133 55.300 -0.865 0.000 1.016 338 M CB 1.487 33.566 32.600 -0.869 0.000 1.665 338 M HN 0.297 nan 8.290 nan 0.000 0.445 339 V N 4.879 124.579 119.914 -0.357 0.000 2.311 339 V HA 0.504 4.625 4.120 0.001 0.000 0.275 339 V C 0.239 176.275 176.094 -0.096 0.000 1.022 339 V CA -0.898 61.302 62.300 -0.166 0.000 0.830 339 V CB 0.593 32.367 31.823 -0.081 0.000 1.012 339 V HN 0.935 nan 8.190 nan 0.000 0.452 340 A N 4.065 126.802 122.820 -0.137 0.000 2.396 340 A HA 0.576 4.896 4.320 0.001 0.000 0.279 340 A C 0.745 178.305 177.584 -0.040 0.000 1.165 340 A CA -0.010 52.000 52.037 -0.044 0.000 0.824 340 A CB 0.010 18.900 19.000 -0.184 0.000 1.100 340 A HN 0.944 nan 8.150 nan 0.000 0.516 341 T N 1.424 115.987 114.554 0.015 0.000 2.829 341 T HA 0.700 5.051 4.350 0.001 0.000 0.282 341 T C -0.439 174.250 174.700 -0.019 0.000 0.990 341 T CA -0.521 61.578 62.100 -0.003 0.000 1.028 341 T CB 0.495 69.367 68.868 0.006 0.000 0.951 341 T HN 0.408 nan 8.240 nan 0.000 0.460 342 L N 2.237 123.448 121.223 -0.020 0.000 2.388 342 L HA 0.742 5.082 4.340 0.001 0.000 0.264 342 L C 0.604 177.460 176.870 -0.024 0.000 0.998 342 L CA -1.172 53.654 54.840 -0.024 0.000 0.817 342 L CB 2.453 44.501 42.059 -0.019 0.000 1.338 342 L HN 0.971 nan 8.230 nan 0.000 0.414 343 G N 0.830 109.610 108.800 -0.033 0.000 2.348 343 G HA2 0.521 4.482 3.960 0.001 0.000 0.312 343 G HA3 0.521 4.482 3.960 0.001 0.000 0.312 343 G C -1.915 172.951 174.900 -0.057 0.000 1.126 343 G CA -1.047 44.028 45.100 -0.041 0.000 0.865 343 G HN 0.455 nan 8.290 nan 0.000 0.474 344 P HA 0.085 nan 4.420 nan 0.000 0.227 344 P C 0.875 178.129 177.300 -0.077 0.000 1.161 344 P CA 0.518 63.595 63.100 -0.038 0.000 0.788 344 P CB 0.527 32.218 31.700 -0.016 0.000 0.822 345 A N 0.635 123.345 122.820 -0.183 0.000 2.286 345 A HA 0.375 4.696 4.320 0.001 0.000 0.286 345 A C 1.519 178.882 177.584 -0.369 0.000 1.097 345 A CA 0.095 51.967 52.037 -0.276 0.000 0.821 345 A CB 0.343 19.114 19.000 -0.382 0.000 1.076 345 A HN 0.132 nan 8.150 nan 0.000 0.490 346 S N -0.066 115.510 115.700 -0.207 0.000 2.515 346 S HA -0.155 4.316 4.470 0.001 0.000 0.231 346 S C 1.245 175.784 174.600 -0.101 0.000 0.987 346 S CA 1.403 59.558 58.200 -0.075 0.000 0.936 346 S CB -0.797 62.434 63.200 0.053 0.000 0.766 346 S HN 0.993 nan 8.310 nan 0.000 0.528 347 H N 0.270 119.223 119.070 -0.195 0.000 2.524 347 H HA 0.346 4.903 4.556 0.001 0.000 0.282 347 H C 1.004 176.287 175.328 -0.075 0.000 1.016 347 H CA 0.860 56.773 56.048 -0.227 0.000 1.270 347 H CB -0.457 28.959 29.762 -0.576 0.000 1.394 347 H HN 0.323 nan 8.280 nan 0.000 0.568 348 S N 0.007 115.633 115.700 -0.124 0.000 2.624 348 S HA 0.077 4.548 4.470 0.001 0.000 0.246 348 S C 0.498 175.117 174.600 0.032 0.000 1.072 348 S CA -0.593 57.614 58.200 0.012 0.000 1.045 348 S CB -0.470 62.705 63.200 -0.042 0.000 0.851 348 S HN 0.455 nan 8.310 nan 0.000 0.480 349 Y N 3.090 123.370 120.300 -0.032 0.000 2.114 349 Y HA -0.251 4.300 4.550 0.001 0.000 0.282 349 Y C 1.599 177.515 175.900 0.026 0.000 1.165 349 Y CA 1.977 60.078 58.100 0.001 0.000 1.148 349 Y CB -0.082 38.387 38.460 0.015 0.000 0.972 349 Y HN 0.265 nan 8.280 nan 0.000 0.504 350 D N -0.129 120.287 120.400 0.027 0.000 2.097 350 D HA -0.134 4.507 4.640 0.001 0.000 0.197 350 D C 2.432 178.689 176.300 -0.071 0.000 0.984 350 D CA 1.681 55.655 54.000 -0.044 0.000 0.826 350 D CB -0.619 40.221 40.800 0.067 0.000 0.973 350 D HN 0.653 nan 8.370 nan 0.000 0.460 351 E N 1.219 121.399 120.200 -0.034 0.000 2.058 351 E HA -0.172 4.178 4.350 0.001 0.000 0.194 351 E C 2.184 178.747 176.600 -0.062 0.000 0.997 351 E CA 1.646 58.023 56.400 -0.039 0.000 0.801 351 E CB -1.003 28.682 29.700 -0.025 0.000 0.746 351 E HN 0.204 nan 8.360 nan 0.000 0.450 352 S N 0.030 115.678 115.700 -0.087 0.000 2.399 352 S HA -0.061 4.409 4.470 0.001 0.000 0.231 352 S C 2.026 176.551 174.600 -0.124 0.000 1.022 352 S CA 1.158 59.303 58.200 -0.091 0.000 0.983 352 S CB -0.227 62.925 63.200 -0.081 0.000 0.803 352 S HN 0.434 nan 8.310 nan 0.000 0.480 353 L N 2.310 123.407 121.223 -0.209 0.000 2.072 353 L HA -0.042 4.298 4.340 0.001 0.000 0.205 353 L C 2.384 179.212 176.870 -0.070 0.000 1.079 353 L CA 2.024 56.753 54.840 -0.185 0.000 0.752 353 L CB -0.961 40.896 42.059 -0.336 0.000 0.906 353 L HN 0.388 nan 8.230 nan 0.000 0.436 354 S N -2.884 112.795 115.700 -0.035 0.000 2.406 354 S HA -0.144 4.327 4.470 0.001 0.000 0.228 354 S C 1.866 176.535 174.600 0.114 0.000 1.020 354 S CA 1.278 59.505 58.200 0.044 0.000 0.965 354 S CB -1.062 62.164 63.200 0.044 0.000 0.798 354 S HN 0.475 nan 8.310 nan 0.000 0.488 355 T N 3.056 117.668 114.554 0.096 0.000 2.708 355 T HA 0.079 4.430 4.350 0.001 0.000 0.266 355 T C 1.694 176.458 174.700 0.107 0.000 1.037 355 T CA 1.517 63.748 62.100 0.219 0.000 1.146 355 T CB -0.568 68.376 68.868 0.126 0.000 0.865 355 T HN 0.295 nan 8.240 nan 0.000 0.435 356 L N 0.176 121.337 121.223 -0.103 0.000 2.083 356 L HA -0.083 4.258 4.340 0.001 0.000 0.209 356 L C 2.889 179.498 176.870 -0.435 0.000 1.083 356 L CA 1.398 55.993 54.840 -0.407 0.000 0.752 356 L CB -0.354 41.224 42.059 -0.802 0.000 0.899 356 L HN 0.155 nan 8.230 nan 0.000 0.433 357 R N -1.251 119.145 120.500 -0.174 0.000 2.090 357 R HA -0.146 4.195 4.340 0.001 0.000 0.228 357 R C 2.243 178.593 176.300 0.084 0.000 1.110 357 R CA 1.303 57.419 56.100 0.026 0.000 0.973 357 R CB -0.334 30.037 30.300 0.117 0.000 0.869 357 R HN 0.192 nan 8.270 nan 0.000 0.440 358 F N 1.419 121.342 119.950 -0.045 0.000 2.102 358 F HA -0.139 4.388 4.527 0.001 0.000 0.298 358 F C 2.220 177.962 175.800 -0.097 0.000 1.105 358 F CA 1.465 59.417 58.000 -0.080 0.000 1.239 358 F CB -0.372 38.550 39.000 -0.128 0.000 0.991 358 F HN -0.033 nan 8.300 nan 0.000 0.474 359 A N -0.089 122.699 122.820 -0.054 0.000 1.972 359 A HA -0.248 4.072 4.320 0.001 0.000 0.219 359 A C 1.968 179.558 177.584 0.010 0.000 1.169 359 A CA 1.966 53.939 52.037 -0.107 0.000 0.635 359 A CB -1.183 17.761 19.000 -0.093 0.000 0.810 359 A HN 0.589 nan 8.150 nan 0.000 0.446 360 N N -0.789 117.951 118.700 0.065 0.000 2.300 360 N HA -0.075 4.665 4.740 0.001 0.000 0.179 360 N C 1.880 177.410 175.510 0.032 0.000 1.016 360 N CA 0.989 54.114 53.050 0.126 0.000 0.876 360 N CB -0.144 38.461 38.487 0.196 0.000 0.979 360 N HN 0.432 nan 8.380 nan 0.000 0.432 361 R N -0.150 120.324 120.500 -0.043 0.000 2.090 361 R HA 0.069 4.409 4.340 0.001 0.000 0.228 361 R C 2.097 178.310 176.300 -0.146 0.000 1.110 361 R CA 0.975 57.024 56.100 -0.085 0.000 0.973 361 R CB -0.330 29.912 30.300 -0.097 0.000 0.869 361 R HN 0.250 nan 8.270 nan 0.000 0.440 362 A N 2.615 125.284 122.820 -0.252 0.000 1.986 362 A HA -0.228 4.092 4.320 0.001 0.000 0.220 362 A C 1.923 179.450 177.584 -0.095 0.000 1.171 362 A CA 1.789 53.684 52.037 -0.236 0.000 0.640 362 A CB -0.387 18.422 19.000 -0.318 0.000 0.811 362 A HN 0.407 nan 8.150 nan 0.000 0.451 363 K N -0.836 119.539 120.400 -0.042 0.000 2.504 363 K HA -0.010 4.310 4.320 0.001 0.000 0.195 363 K C 0.591 177.184 176.600 -0.011 0.000 1.036 363 K CA 1.164 57.450 56.287 -0.003 0.000 0.984 363 K CB -0.287 32.241 32.500 0.046 0.000 0.788 363 K HN 0.275 nan 8.250 nan 0.000 0.488 364 N N 1.091 119.777 118.700 -0.024 0.000 2.467 364 N HA 0.103 4.843 4.740 0.001 0.000 0.184 364 N C 0.030 175.528 175.510 -0.021 0.000 1.106 364 N CA 0.364 53.401 53.050 -0.021 0.000 0.892 364 N CB 0.022 38.495 38.487 -0.023 0.000 0.969 364 N HN 0.242 nan 8.380 nan 0.000 0.454 365 I N 0.978 121.533 120.570 -0.025 0.000 2.416 365 I HA 0.017 4.188 4.170 0.001 0.000 0.288 365 I C 0.035 176.153 176.117 0.002 0.000 1.051 365 I CA -0.241 61.052 61.300 -0.012 0.000 1.375 365 I CB 0.586 38.580 38.000 -0.010 0.000 1.407 365 I HN -0.252 nan 8.210 nan 0.000 0.516 366 K N 4.683 125.088 120.400 0.007 0.000 2.274 366 K HA 0.431 4.752 4.320 0.001 0.000 0.262 366 K C -0.557 176.056 176.600 0.021 0.000 0.961 366 K CA -0.926 55.368 56.287 0.011 0.000 0.833 366 K CB 1.504 34.009 32.500 0.008 0.000 1.102 366 K HN 0.484 nan 8.250 nan 0.000 0.436 367 N N 1.167 119.880 118.700 0.022 0.000 2.477 367 N HA 0.516 5.256 4.740 0.001 0.000 0.284 367 N C -0.257 175.270 175.510 0.029 0.000 1.182 367 N CA -0.627 52.441 53.050 0.031 0.000 0.949 367 N CB 1.183 39.691 38.487 0.034 0.000 1.204 367 N HN 0.640 nan 8.380 nan 0.000 0.526 368 K N 0.942 121.365 120.400 0.038 0.000 2.540 368 K HA 0.413 4.734 4.320 0.001 0.000 0.218 368 K C -2.761 173.880 176.600 0.068 0.000 1.017 368 K CA -1.595 54.719 56.287 0.044 0.000 1.029 368 K CB 0.189 32.712 32.500 0.037 0.000 1.348 368 K HN 0.423 nan 8.250 nan 0.000 0.508 369 P HA 0.643 nan 4.420 nan 0.000 0.282 369 P C -0.183 177.293 177.300 0.293 0.000 1.249 369 P CA -0.266 62.942 63.100 0.180 0.000 0.806 369 P CB 1.482 33.272 31.700 0.151 0.000 0.984 370 R N 1.258 121.911 120.500 0.254 0.000 2.854 370 R HA 0.653 4.994 4.340 0.001 0.000 0.271 370 R C -0.587 175.546 176.300 -0.279 0.000 0.994 370 R CA -0.773 55.376 56.100 0.081 0.000 0.945 370 R CB 0.360 30.663 30.300 0.005 0.000 1.194 370 R HN 0.383 nan 8.270 nan 0.000 0.476 371 V N 2.755 122.337 119.914 -0.554 0.000 2.732 371 V HA 0.269 4.390 4.120 0.001 0.000 0.297 371 V C 0.156 176.049 176.094 -0.335 0.000 1.060 371 V CA -0.854 60.999 62.300 -0.745 0.000 1.038 371 V CB 1.344 32.800 31.823 -0.613 0.000 1.003 371 V HN 0.933 nan 8.190 nan 0.000 0.481 372 N N 0.000 118.537 118.700 -0.271 0.000 1.763 372 N HA 0.000 4.741 4.740 0.001 0.000 0.220 372 N CA 0.000 52.960 53.050 -0.150 0.000 0.885 372 N CB 0.000 38.422 38.487 -0.107 0.000 1.341 372 N HN 0.000 nan 8.380 nan 0.000 0.667