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 2r91_1_C DATA FIRST_RESID 21 DATA SEQUENCE MEIVAPVITT FRGGRLDPEL FANHVKNITS KGVDVVFVAG TTGLGPALSL DATA SEQUENCE QEKMELTDAA TSAARRVIVQ VASLNADEAI ALAKYAESRG AEAVASLPPY DATA SEQUENCE YFPRLSERQI AKYFRDLcSA VSIPVFLYNY PAAVGRDVDA RAAKELGcIR DATA SEQUENCE GVKDTNESLA HTLAYKRYLP QARVYNGSDS LVFASFAVRL DGVVASSANY DATA SEQUENCE LPELLAGIRD AVAAGDIERA RSLQFLLDEI VESARHIGYA AAVYELVEIF DATA SEQUENCE QGYEAGEPRG PVYPLDPEEK AWLRAAVAKA KSQLRL 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.405 176.300 0.175 0.000 1.140 21 M CA 0.000 55.373 55.300 0.121 0.000 0.988 21 M CB 0.000 32.730 32.600 0.217 0.000 1.302 22 E N 2.280 122.645 120.200 0.275 0.000 2.242 22 E HA 0.651 5.002 4.350 0.001 0.000 0.275 22 E C -1.103 175.693 176.600 0.327 0.000 1.002 22 E CA -0.686 55.873 56.400 0.265 0.000 0.841 22 E CB 2.203 32.080 29.700 0.294 0.000 1.109 22 E HN 0.452 nan 8.360 nan 0.000 0.394 23 I N 2.626 123.324 120.570 0.214 0.000 2.312 23 I HA 0.169 4.340 4.170 0.001 0.000 0.290 23 I C -0.762 175.391 176.117 0.060 0.000 1.008 23 I CA -0.689 60.712 61.300 0.168 0.000 1.226 23 I CB 1.037 39.121 38.000 0.141 0.000 1.371 23 I HN 0.135 nan 8.210 nan 0.000 0.468 24 V N 6.087 126.006 119.914 0.008 0.000 2.370 24 V HA 0.531 4.651 4.120 0.001 0.000 0.283 24 V C 0.485 176.553 176.094 -0.043 0.000 1.023 24 V CA -0.665 61.585 62.300 -0.083 0.000 0.857 24 V CB 1.466 33.121 31.823 -0.280 0.000 0.985 24 V HN 0.805 nan 8.190 nan 0.000 0.443 25 A N 7.813 130.623 122.820 -0.018 0.000 2.276 25 A HA 0.686 5.007 4.320 0.001 0.000 0.300 25 A C -2.294 175.343 177.584 0.088 0.000 1.235 25 A CA -1.611 50.431 52.037 0.009 0.000 0.867 25 A CB 0.405 19.386 19.000 -0.033 0.000 1.137 25 A HN 0.618 nan 8.150 nan 0.000 0.527 26 P HA 0.113 nan 4.420 nan 0.000 0.256 26 P C 0.063 177.424 177.300 0.102 0.000 1.689 26 P CA 0.108 63.322 63.100 0.190 0.000 1.124 26 P CB 0.581 32.425 31.700 0.240 0.000 1.766 27 V N 6.058 126.024 119.914 0.086 0.000 2.763 27 V HA -0.011 4.109 4.120 0.001 0.000 0.306 27 V C 1.060 177.244 176.094 0.150 0.000 1.059 27 V CA -0.292 62.080 62.300 0.121 0.000 1.138 27 V CB -0.112 31.767 31.823 0.093 0.000 0.940 27 V HN 0.364 nan 8.190 nan 0.000 0.489 28 I N 3.990 124.629 120.570 0.116 0.000 2.813 28 I HA 0.277 4.448 4.170 0.001 0.000 0.287 28 I C 0.328 176.561 176.117 0.193 0.000 1.196 28 I CA 0.169 61.466 61.300 -0.005 0.000 1.421 28 I CB 0.206 37.941 38.000 -0.441 0.000 1.365 28 I HN 0.467 nan 8.210 nan 0.000 0.591 29 T N 3.875 118.525 114.554 0.160 0.000 2.767 29 T HA 0.206 4.557 4.350 0.001 0.000 0.288 29 T C 0.152 174.934 174.700 0.136 0.000 0.963 29 T CA -0.182 61.964 62.100 0.076 0.000 1.019 29 T CB 0.913 69.748 68.868 -0.054 0.000 0.923 29 T HN 0.705 nan 8.240 nan 0.000 0.468 30 T N 4.543 119.120 114.554 0.038 0.000 2.832 30 T HA 0.491 4.842 4.350 0.001 0.000 0.313 30 T C -0.576 174.110 174.700 -0.023 0.000 1.035 30 T CA -0.406 61.801 62.100 0.179 0.000 0.950 30 T CB -0.481 68.548 68.868 0.269 0.000 0.984 30 T HN 0.322 nan 8.240 nan 0.000 0.486 31 F N 2.985 123.018 119.950 0.138 0.000 2.379 31 F HA 0.605 5.132 4.527 0.001 0.000 0.332 31 F C 0.932 176.754 175.800 0.036 0.000 1.096 31 F CA -0.870 57.158 58.000 0.048 0.000 1.105 31 F CB 1.136 40.132 39.000 -0.006 0.000 1.189 31 F HN 0.177 nan 8.300 nan 0.000 0.515 32 R N 1.014 121.648 120.500 0.223 0.000 2.531 32 R HA 0.451 4.792 4.340 0.001 0.000 0.293 32 R C 0.154 176.525 176.300 0.118 0.000 1.124 32 R CA 0.237 56.419 56.100 0.137 0.000 0.945 32 R CB 1.310 31.669 30.300 0.098 0.000 1.195 32 R HN 0.907 nan 8.270 nan 0.000 0.433 33 G N 1.839 110.692 108.800 0.088 0.000 2.175 33 G HA2 -0.236 3.725 3.960 0.001 0.000 0.244 33 G HA3 -0.236 3.725 3.960 0.001 0.000 0.244 33 G C 0.702 175.634 174.900 0.053 0.000 0.982 33 G CA 0.144 45.280 45.100 0.060 0.000 0.641 33 G HN 1.522 nan 8.290 nan 0.000 0.527 34 G N -1.321 107.520 108.800 0.069 0.000 2.176 34 G HA2 -0.185 3.775 3.960 0.001 0.000 0.232 34 G HA3 -0.185 3.775 3.960 0.001 0.000 0.232 34 G C 0.267 175.263 174.900 0.161 0.000 0.986 34 G CA 1.055 46.158 45.100 0.004 0.000 0.643 34 G HN 1.012 nan 8.290 nan 0.000 0.522 35 R N -0.577 120.085 120.500 0.269 0.000 2.832 35 R HA 0.699 5.039 4.340 0.001 0.000 0.271 35 R C 0.501 176.943 176.300 0.237 0.000 0.996 35 R CA -0.998 55.272 56.100 0.284 0.000 0.977 35 R CB 1.269 31.641 30.300 0.120 0.000 1.168 35 R HN 0.134 nan 8.270 nan 0.000 0.482 36 L N 1.619 122.843 121.223 0.001 0.000 2.525 36 L HA -0.025 4.315 4.340 0.001 0.000 0.278 36 L C 0.055 176.857 176.870 -0.114 0.000 1.218 36 L CA 0.605 55.280 54.840 -0.276 0.000 0.878 36 L CB 0.264 42.137 42.059 -0.310 0.000 1.127 36 L HN 0.546 nan 8.230 nan 0.000 0.492 37 D N 5.844 126.182 120.400 -0.103 0.000 2.458 37 D HA 0.213 4.853 4.640 0.001 0.000 0.258 37 D C -1.700 174.607 176.300 0.011 0.000 1.134 37 D CA -1.924 52.070 54.000 -0.010 0.000 0.915 37 D CB 1.358 42.186 40.800 0.045 0.000 1.028 37 D HN 0.197 nan 8.370 nan 0.000 0.508 38 P HA -0.106 nan 4.420 nan 0.000 0.231 38 P C 0.934 178.310 177.300 0.127 0.000 1.158 38 P CA 0.704 63.829 63.100 0.042 0.000 0.763 38 P CB 0.313 32.009 31.700 -0.007 0.000 0.805 39 E N 0.164 120.417 120.200 0.089 0.000 2.166 39 E HA -0.025 4.326 4.350 0.001 0.000 0.192 39 E C 2.002 178.649 176.600 0.079 0.000 0.967 39 E CA 0.219 56.664 56.400 0.075 0.000 0.840 39 E CB -0.960 28.766 29.700 0.043 0.000 0.795 39 E HN 0.179 nan 8.360 nan 0.000 0.470 40 L N 0.284 121.568 121.223 0.100 0.000 2.042 40 L HA -0.134 4.207 4.340 0.001 0.000 0.210 40 L C 2.614 179.572 176.870 0.148 0.000 1.076 40 L CA 1.456 56.362 54.840 0.110 0.000 0.749 40 L CB -0.512 41.629 42.059 0.137 0.000 0.893 40 L HN 0.128 nan 8.230 nan 0.000 0.432 41 F N 0.733 120.705 119.950 0.036 0.000 2.075 41 F HA -0.242 4.285 4.527 0.001 0.000 0.297 41 F C 2.471 178.300 175.800 0.047 0.000 1.113 41 F CA 1.377 59.410 58.000 0.055 0.000 1.218 41 F CB -0.358 38.645 39.000 0.006 0.000 0.984 41 F HN -0.000 nan 8.300 nan 0.000 0.472 42 A N 0.412 123.292 122.820 0.101 0.000 1.883 42 A HA -0.298 4.023 4.320 0.001 0.000 0.217 42 A C 2.289 179.802 177.584 -0.119 0.000 1.186 42 A CA 1.945 53.966 52.037 -0.028 0.000 0.624 42 A CB -1.420 17.607 19.000 0.045 0.000 0.822 42 A HN 0.637 nan 8.150 nan 0.000 0.444 43 N N -1.171 117.469 118.700 -0.101 0.000 2.149 43 N HA -0.276 4.465 4.740 0.001 0.000 0.188 43 N C 1.799 177.144 175.510 -0.276 0.000 1.019 43 N CA 1.967 54.901 53.050 -0.193 0.000 0.857 43 N CB -0.318 38.037 38.487 -0.219 0.000 0.997 43 N HN 0.699 nan 8.380 nan 0.000 0.426 44 H N 0.707 119.597 119.070 -0.300 0.000 2.299 44 H HA 0.026 4.583 4.556 0.001 0.000 0.302 44 H C 2.192 177.395 175.328 -0.209 0.000 1.078 44 H CA 1.835 57.762 56.048 -0.202 0.000 1.323 44 H CB -0.476 29.260 29.762 -0.044 0.000 1.381 44 H HN -0.028 nan 8.280 nan 0.000 0.498 45 V N 0.969 120.591 119.914 -0.486 0.000 2.282 45 V HA -0.305 3.816 4.120 0.001 0.000 0.249 45 V C 2.340 178.250 176.094 -0.307 0.000 1.057 45 V CA 2.463 64.469 62.300 -0.491 0.000 1.032 45 V CB -0.462 31.042 31.823 -0.531 0.000 0.645 45 V HN 0.413 nan 8.190 nan 0.000 0.447 46 K N 0.061 120.320 120.400 -0.236 0.000 2.097 46 K HA -0.195 4.125 4.320 0.001 0.000 0.206 46 K C 2.046 178.561 176.600 -0.142 0.000 1.049 46 K CA 1.740 57.931 56.287 -0.160 0.000 0.933 46 K CB -0.326 32.097 32.500 -0.128 0.000 0.717 46 K HN 0.512 nan 8.250 nan 0.000 0.442 47 N N 1.559 120.162 118.700 -0.162 0.000 2.058 47 N HA -0.157 4.583 4.740 0.001 0.000 0.191 47 N C 1.711 177.182 175.510 -0.066 0.000 1.037 47 N CA 1.647 54.651 53.050 -0.078 0.000 0.848 47 N CB -0.124 38.362 38.487 -0.002 0.000 1.021 47 N HN 0.289 nan 8.380 nan 0.000 0.422 48 I N -1.308 119.172 120.570 -0.150 0.000 2.394 48 I HA -0.131 4.039 4.170 0.001 0.000 0.251 48 I C 1.776 177.826 176.117 -0.112 0.000 1.136 48 I CA 1.761 62.978 61.300 -0.139 0.000 1.425 48 I CB -1.272 36.575 38.000 -0.254 0.000 1.079 48 I HN 0.209 nan 8.210 nan 0.000 0.425 49 T N -0.494 113.982 114.554 -0.130 0.000 2.962 49 T HA -0.093 4.258 4.350 0.001 0.000 0.270 49 T C 1.934 176.598 174.700 -0.060 0.000 1.088 49 T CA 1.302 63.348 62.100 -0.091 0.000 1.127 49 T CB -0.720 68.091 68.868 -0.094 0.000 0.883 49 T HN 0.640 nan 8.240 nan 0.000 0.493 50 S N 1.194 116.861 115.700 -0.055 0.000 2.496 50 S HA 0.139 4.610 4.470 0.001 0.000 0.224 50 S C 1.602 176.189 174.600 -0.020 0.000 0.996 50 S CA -0.112 58.068 58.200 -0.034 0.000 0.927 50 S CB -0.309 62.873 63.200 -0.029 0.000 0.774 50 S HN 0.560 nan 8.310 nan 0.000 0.524 51 K N 0.694 121.082 120.400 -0.019 0.000 2.437 51 K HA 0.371 4.691 4.320 0.001 0.000 0.205 51 K C 0.832 177.422 176.600 -0.015 0.000 1.026 51 K CA 0.339 56.621 56.287 -0.008 0.000 1.153 51 K CB 0.579 33.085 32.500 0.009 0.000 0.863 51 K HN 0.512 nan 8.250 nan 0.000 0.502 52 G N 0.553 109.339 108.800 -0.023 0.000 2.227 52 G HA2 -0.183 3.778 3.960 0.001 0.000 0.168 52 G HA3 -0.183 3.778 3.960 0.001 0.000 0.168 52 G C -0.018 174.873 174.900 -0.014 0.000 1.006 52 G CA -0.641 44.447 45.100 -0.018 0.000 0.684 52 G HN 0.070 nan 8.290 nan 0.000 0.489 53 V N 2.187 122.083 119.914 -0.030 0.000 2.470 53 V HA 0.248 4.369 4.120 0.001 0.000 0.276 53 V C 1.052 177.131 176.094 -0.026 0.000 1.040 53 V CA 0.502 62.783 62.300 -0.031 0.000 1.008 53 V CB 1.353 33.138 31.823 -0.064 0.000 0.990 53 V HN 0.293 nan 8.190 nan 0.000 0.477 54 D N 3.136 123.532 120.400 -0.007 0.000 2.216 54 D HA 0.067 4.708 4.640 0.001 0.000 0.208 54 D C 0.264 176.553 176.300 -0.018 0.000 0.960 54 D CA 1.092 55.091 54.000 -0.002 0.000 0.861 54 D CB 0.825 41.643 40.800 0.029 0.000 0.985 54 D HN 0.380 nan 8.370 nan 0.000 0.493 55 V N 1.301 121.196 119.914 -0.031 0.000 2.789 55 V HA 0.260 4.380 4.120 0.001 0.000 0.311 55 V C -0.189 175.877 176.094 -0.047 0.000 1.073 55 V CA -0.879 61.390 62.300 -0.052 0.000 0.921 55 V CB 2.972 34.739 31.823 -0.092 0.000 1.009 55 V HN -0.252 nan 8.190 nan 0.000 0.426 56 V N 4.607 124.504 119.914 -0.029 0.000 2.383 56 V HA 0.393 4.513 4.120 0.001 0.000 0.275 56 V C -0.637 175.505 176.094 0.080 0.000 1.036 56 V CA -0.319 61.983 62.300 0.004 0.000 0.889 56 V CB 1.237 33.050 31.823 -0.017 0.000 0.985 56 V HN 0.682 nan 8.190 nan 0.000 0.459 57 F N 6.351 126.243 119.950 -0.098 0.000 2.332 57 F HA 0.724 5.251 4.527 0.001 0.000 0.368 57 F C 0.056 175.829 175.800 -0.045 0.000 1.110 57 F CA -1.227 56.699 58.000 -0.124 0.000 1.087 57 F CB 0.802 39.683 39.000 -0.199 0.000 1.235 57 F HN 0.421 nan 8.300 nan 0.000 0.470 58 V N 4.939 124.723 119.914 -0.217 0.000 2.567 58 V HA 0.681 4.802 4.120 0.001 0.000 0.289 58 V C 0.883 176.747 176.094 -0.385 0.000 1.049 58 V CA -0.308 61.878 62.300 -0.190 0.000 0.969 58 V CB 0.953 32.760 31.823 -0.027 0.000 0.995 58 V HN 1.681 nan 8.190 nan 0.000 0.471 59 A N 3.091 125.757 122.820 -0.258 0.000 2.905 59 A HA 0.041 4.361 4.320 0.001 0.000 0.260 59 A C 1.162 178.596 177.584 -0.251 0.000 1.398 59 A CA 1.186 53.107 52.037 -0.194 0.000 0.840 59 A CB -1.695 17.231 19.000 -0.123 0.000 1.059 59 A HN 2.771 nan 8.150 nan 0.000 0.647 60 G N -1.679 106.861 108.800 -0.432 0.000 2.588 60 G HA2 0.429 4.390 3.960 0.001 0.000 0.278 60 G HA3 0.429 4.390 3.960 0.001 0.000 0.278 60 G C 1.032 176.008 174.900 0.128 0.000 1.307 60 G CA 0.671 45.618 45.100 -0.254 0.000 1.016 60 G HN 0.699 nan 8.290 nan 0.000 0.503 61 T N 0.044 114.834 114.554 0.394 0.000 2.746 61 T HA -0.145 4.206 4.350 0.001 0.000 0.267 61 T C 2.671 177.518 174.700 0.246 0.000 1.039 61 T CA 2.021 64.309 62.100 0.313 0.000 1.142 61 T CB -0.489 68.657 68.868 0.464 0.000 0.866 61 T HN 0.466 nan 8.240 nan 0.000 0.444 62 T N 1.034 115.746 114.554 0.263 0.000 2.803 62 T HA -0.050 4.300 4.350 0.001 0.000 0.269 62 T C 1.931 176.717 174.700 0.143 0.000 1.052 62 T CA 1.269 63.496 62.100 0.212 0.000 1.136 62 T CB -0.472 68.518 68.868 0.204 0.000 0.864 62 T HN 0.522 nan 8.240 nan 0.000 0.467 63 G N 0.175 109.038 108.800 0.105 0.000 3.233 63 G HA2 0.335 4.295 3.960 0.001 0.000 0.227 63 G HA3 0.335 4.295 3.960 0.001 0.000 0.227 63 G C 0.399 175.365 174.900 0.111 0.000 1.175 63 G CA -0.394 44.757 45.100 0.086 0.000 0.781 63 G HN 0.366 nan 8.290 nan 0.000 0.542 64 L N -0.592 120.711 121.223 0.133 0.000 4.040 64 L HA -0.198 4.142 4.340 0.001 0.000 0.410 64 L C 2.204 179.125 176.870 0.084 0.000 1.187 64 L CA 0.388 55.305 54.840 0.128 0.000 0.956 64 L CB -1.693 40.487 42.059 0.203 0.000 2.022 64 L HN 0.273 nan 8.230 nan 0.000 0.897 65 G N -0.043 108.789 108.800 0.054 0.000 2.599 65 G HA2 -0.272 3.688 3.960 0.001 0.000 0.219 65 G HA3 -0.272 3.688 3.960 0.001 0.000 0.219 65 G C -0.471 174.454 174.900 0.042 0.000 1.193 65 G CA 1.230 46.351 45.100 0.035 0.000 0.778 65 G HN 0.441 nan 8.290 nan 0.000 0.589 66 P HA 0.062 nan 4.420 nan 0.000 0.223 66 P C 1.615 178.943 177.300 0.048 0.000 1.144 66 P CA 1.433 64.549 63.100 0.027 0.000 0.783 66 P CB -0.041 31.567 31.700 -0.153 0.000 0.771 67 A N -1.497 121.342 122.820 0.033 0.000 2.208 67 A HA 0.093 4.414 4.320 0.001 0.000 0.209 67 A C 0.793 178.410 177.584 0.056 0.000 1.161 67 A CA 0.329 52.381 52.037 0.026 0.000 0.782 67 A CB -0.666 18.339 19.000 0.009 0.000 0.816 67 A HN 0.135 nan 8.150 nan 0.000 0.477 68 L N 1.056 122.322 121.223 0.072 0.000 2.322 68 L HA 0.353 4.694 4.340 0.001 0.000 0.279 68 L C 0.827 177.724 176.870 0.046 0.000 1.036 68 L CA -0.672 54.215 54.840 0.078 0.000 0.807 68 L CB 1.737 43.831 42.059 0.058 0.000 1.226 68 L HN 0.309 nan 8.230 nan 0.000 0.433 69 S N 1.723 117.444 115.700 0.035 0.000 2.589 69 S HA 0.079 4.550 4.470 0.001 0.000 0.265 69 S C 0.911 175.507 174.600 -0.006 0.000 1.342 69 S CA -0.589 57.618 58.200 0.012 0.000 1.005 69 S CB 0.952 64.155 63.200 0.004 0.000 0.909 69 S HN 0.593 nan 8.310 nan 0.000 0.555 70 L N 0.837 122.050 121.223 -0.016 0.000 2.012 70 L HA -0.130 4.210 4.340 0.001 0.000 0.210 70 L C 2.758 179.579 176.870 -0.081 0.000 1.073 70 L CA 2.157 56.975 54.840 -0.038 0.000 0.748 70 L CB -1.177 40.859 42.059 -0.038 0.000 0.891 70 L HN 0.948 nan 8.230 nan 0.000 0.431 71 Q N 0.033 119.784 119.800 -0.082 0.000 2.084 71 Q HA -0.254 4.087 4.340 0.001 0.000 0.202 71 Q C 2.075 178.016 176.000 -0.099 0.000 0.978 71 Q CA 2.201 57.938 55.803 -0.110 0.000 0.844 71 Q CB -0.151 28.538 28.738 -0.082 0.000 0.898 71 Q HN 0.723 nan 8.270 nan 0.000 0.426 72 E N 0.180 120.342 120.200 -0.064 0.000 2.118 72 E HA -0.176 4.174 4.350 0.001 0.000 0.195 72 E C 2.105 178.642 176.600 -0.105 0.000 0.992 72 E CA 1.178 57.533 56.400 -0.074 0.000 0.804 72 E CB 0.053 29.740 29.700 -0.022 0.000 0.741 72 E HN 0.303 nan 8.360 nan 0.000 0.458 73 K N 0.040 120.392 120.400 -0.079 0.000 2.148 73 K HA -0.059 4.262 4.320 0.001 0.000 0.204 73 K C 2.111 178.677 176.600 -0.056 0.000 1.050 73 K CA 1.024 57.269 56.287 -0.070 0.000 0.942 73 K CB -0.027 32.454 32.500 -0.030 0.000 0.724 73 K HN 0.132 nan 8.250 nan 0.000 0.446 74 M N 0.474 120.013 119.600 -0.102 0.000 2.086 74 M HA -0.180 4.301 4.480 0.001 0.000 0.261 74 M C 2.262 178.558 176.300 -0.007 0.000 1.067 74 M CA 1.571 56.793 55.300 -0.129 0.000 1.116 74 M CB -0.225 32.047 32.600 -0.546 0.000 1.348 74 M HN 0.150 nan 8.290 nan 0.000 0.407 75 E N 0.768 120.918 120.200 -0.083 0.000 2.058 75 E HA -0.246 4.104 4.350 0.001 0.000 0.194 75 E C 1.954 178.474 176.600 -0.133 0.000 0.997 75 E CA 1.229 57.580 56.400 -0.081 0.000 0.801 75 E CB -0.065 29.568 29.700 -0.112 0.000 0.746 75 E HN 0.294 nan 8.360 nan 0.000 0.450 76 L N 0.803 121.897 121.223 -0.215 0.000 2.042 76 L HA -0.172 4.169 4.340 0.001 0.000 0.210 76 L C 2.304 179.065 176.870 -0.181 0.000 1.076 76 L CA 2.101 56.725 54.840 -0.360 0.000 0.749 76 L CB -0.793 41.040 42.059 -0.376 0.000 0.893 76 L HN 0.130 nan 8.230 nan 0.000 0.432 77 T N -0.575 113.956 114.554 -0.039 0.000 2.720 77 T HA -0.170 4.180 4.350 0.001 0.000 0.268 77 T C 1.464 176.198 174.700 0.057 0.000 1.037 77 T CA 1.521 63.649 62.100 0.047 0.000 1.144 77 T CB -0.356 68.606 68.868 0.156 0.000 0.864 77 T HN 0.400 nan 8.240 nan 0.000 0.444 78 D N 1.315 121.764 120.400 0.082 0.000 2.084 78 D HA -0.024 4.617 4.640 0.001 0.000 0.194 78 D C 2.391 178.722 176.300 0.051 0.000 0.990 78 D CA 1.371 55.411 54.000 0.065 0.000 0.826 78 D CB -0.574 40.273 40.800 0.080 0.000 0.971 78 D HN 0.401 nan 8.370 nan 0.000 0.453 79 A N 0.954 123.795 122.820 0.035 0.000 1.902 79 A HA -0.034 4.287 4.320 0.001 0.000 0.217 79 A C 2.297 180.039 177.584 0.263 0.000 1.181 79 A CA 2.316 54.428 52.037 0.124 0.000 0.623 79 A CB -0.743 18.300 19.000 0.072 0.000 0.818 79 A HN 0.240 nan 8.150 nan 0.000 0.443 80 A N -0.205 122.794 122.820 0.298 0.000 1.877 80 A HA -0.101 4.219 4.320 0.001 0.000 0.216 80 A C 2.412 180.067 177.584 0.118 0.000 1.186 80 A CA 2.497 54.718 52.037 0.307 0.000 0.620 80 A CB -1.422 17.736 19.000 0.264 0.000 0.822 80 A HN 0.779 nan 8.150 nan 0.000 0.443 81 T N -3.156 111.439 114.554 0.069 0.000 3.035 81 T HA -0.023 4.327 4.350 0.001 0.000 0.268 81 T C 1.840 176.550 174.700 0.017 0.000 1.109 81 T CA 1.559 63.671 62.100 0.021 0.000 1.119 81 T CB -0.265 68.595 68.868 -0.014 0.000 0.900 81 T HN 0.241 nan 8.240 nan 0.000 0.503 82 S N 1.311 117.034 115.700 0.037 0.000 2.414 82 S HA 0.341 4.811 4.470 0.001 0.000 0.227 82 S C 2.334 176.945 174.600 0.018 0.000 1.022 82 S CA 0.638 58.854 58.200 0.027 0.000 0.958 82 S CB -0.312 62.911 63.200 0.038 0.000 0.797 82 S HN 0.757 nan 8.310 nan 0.000 0.493 83 A N 0.141 122.977 122.820 0.027 0.000 2.220 83 A HA 0.740 5.060 4.320 0.001 0.000 0.211 83 A C 0.710 178.272 177.584 -0.038 0.000 1.176 83 A CA 0.401 52.431 52.037 -0.012 0.000 0.834 83 A CB 0.154 19.137 19.000 -0.028 0.000 0.868 83 A HN 0.430 nan 8.150 nan 0.000 0.488 84 A N -1.201 121.606 122.820 -0.023 0.000 2.486 84 A HA 0.664 4.985 4.320 0.001 0.000 0.300 84 A C 0.492 178.063 177.584 -0.022 0.000 1.048 84 A CA -0.576 51.440 52.037 -0.035 0.000 0.696 84 A CB 0.837 19.808 19.000 -0.047 0.000 1.278 84 A HN 0.177 nan 8.150 nan 0.000 0.405 85 R N -0.052 120.433 120.500 -0.026 0.000 2.090 85 R HA 0.012 4.352 4.340 0.001 0.000 0.228 85 R C 0.049 176.337 176.300 -0.021 0.000 1.110 85 R CA 1.075 57.162 56.100 -0.021 0.000 0.973 85 R CB 0.059 30.347 30.300 -0.020 0.000 0.869 85 R HN 0.676 nan 8.270 nan 0.000 0.440 86 R N 0.503 120.988 120.500 -0.025 0.000 2.388 86 R HA 0.373 4.714 4.340 0.001 0.000 0.314 86 R C -1.428 174.852 176.300 -0.033 0.000 0.959 86 R CA -0.451 55.632 56.100 -0.029 0.000 0.851 86 R CB 2.454 32.738 30.300 -0.027 0.000 1.168 86 R HN -0.121 nan 8.270 nan 0.000 0.472 87 V N 5.330 125.223 119.914 -0.035 0.000 2.638 87 V HA 0.499 4.620 4.120 0.001 0.000 0.306 87 V C -0.282 175.784 176.094 -0.046 0.000 1.052 87 V CA -0.728 61.559 62.300 -0.021 0.000 0.885 87 V CB 2.444 34.266 31.823 -0.001 0.000 0.999 87 V HN 0.638 nan 8.190 nan 0.000 0.424 88 I N 4.481 125.036 120.570 -0.024 0.000 2.406 88 I HA 0.509 4.679 4.170 0.001 0.000 0.290 88 I C -0.630 175.529 176.117 0.068 0.000 0.999 88 I CA -0.896 60.382 61.300 -0.037 0.000 1.124 88 I CB 2.103 40.005 38.000 -0.163 0.000 1.289 88 I HN 0.255 nan 8.210 nan 0.000 0.441 89 V N 5.741 125.670 119.914 0.024 0.000 2.394 89 V HA 0.233 4.354 4.120 0.001 0.000 0.282 89 V C 0.167 176.280 176.094 0.032 0.000 1.031 89 V CA -0.641 61.659 62.300 0.000 0.000 0.881 89 V CB 1.523 33.354 31.823 0.014 0.000 0.982 89 V HN 0.650 nan 8.190 nan 0.000 0.451 90 Q N 3.257 123.001 119.800 -0.094 0.000 2.295 90 Q HA 0.221 4.561 4.340 0.001 0.000 0.259 90 Q C 0.345 176.393 176.000 0.080 0.000 0.976 90 Q CA 0.011 55.823 55.803 0.014 0.000 0.923 90 Q CB 1.688 30.279 28.738 -0.245 0.000 1.185 90 Q HN 0.833 nan 8.270 nan 0.000 0.410 91 V N 1.046 121.059 119.914 0.165 0.000 3.528 91 V HA 0.470 4.591 4.120 0.001 0.000 0.294 91 V C 0.747 176.960 176.094 0.199 0.000 1.404 91 V CA 0.073 62.462 62.300 0.148 0.000 1.065 91 V CB -0.086 31.812 31.823 0.126 0.000 0.904 91 V HN 0.626 nan 8.190 nan 0.000 0.435 92 A N 0.994 123.974 122.820 0.267 0.000 2.561 92 A HA 0.527 4.848 4.320 0.001 0.000 0.234 92 A C 0.377 178.121 177.584 0.267 0.000 1.055 92 A CA 1.293 53.524 52.037 0.324 0.000 0.756 92 A CB 0.071 19.297 19.000 0.377 0.000 0.986 92 A HN 1.071 nan 8.150 nan 0.000 0.505 93 S N 0.990 116.816 115.700 0.210 0.000 2.556 93 S HA 0.495 4.965 4.470 0.001 0.000 0.271 93 S C 0.237 174.818 174.600 -0.032 0.000 1.135 93 S CA -0.720 57.553 58.200 0.123 0.000 0.858 93 S CB 0.836 64.098 63.200 0.103 0.000 1.114 93 S HN 0.627 nan 8.310 nan 0.000 0.468 94 L N 2.341 123.502 121.223 -0.104 0.000 2.599 94 L HA 0.261 4.601 4.340 0.001 0.000 0.230 94 L C 0.656 177.491 176.870 -0.058 0.000 1.141 94 L CA 0.194 54.937 54.840 -0.163 0.000 0.877 94 L CB -0.334 41.627 42.059 -0.163 0.000 1.009 94 L HN 0.503 nan 8.230 nan 0.000 0.447 95 N N 0.655 119.346 118.700 -0.016 0.000 2.511 95 N HA 0.255 4.996 4.740 0.001 0.000 0.249 95 N C 0.659 176.196 175.510 0.046 0.000 0.971 95 N CA 0.061 53.114 53.050 0.004 0.000 0.938 95 N CB 1.844 40.336 38.487 0.007 0.000 1.131 95 N HN 0.028 nan 8.380 nan 0.000 0.505 96 A N 3.204 126.066 122.820 0.070 0.000 2.019 96 A HA -0.133 4.187 4.320 0.001 0.000 0.219 96 A C 1.474 179.117 177.584 0.097 0.000 1.164 96 A CA 1.256 53.397 52.037 0.173 0.000 0.644 96 A CB -0.143 18.995 19.000 0.229 0.000 0.805 96 A HN 0.694 nan 8.150 nan 0.000 0.449 97 D N 0.010 120.441 120.400 0.051 0.000 2.149 97 D HA -0.154 4.487 4.640 0.001 0.000 0.198 97 D C 1.792 178.112 176.300 0.032 0.000 0.990 97 D CA 1.448 55.466 54.000 0.030 0.000 0.839 97 D CB -0.333 40.477 40.800 0.017 0.000 0.948 97 D HN 0.663 nan 8.370 nan 0.000 0.460 98 E N 0.555 120.779 120.200 0.040 0.000 2.150 98 E HA -0.077 4.273 4.350 0.001 0.000 0.193 98 E C 2.107 178.741 176.600 0.057 0.000 0.985 98 E CA 0.707 57.130 56.400 0.038 0.000 0.814 98 E CB 0.029 29.748 29.700 0.033 0.000 0.752 98 E HN 0.184 nan 8.360 nan 0.000 0.466 99 A N 1.336 124.209 122.820 0.088 0.000 1.877 99 A HA -0.173 4.147 4.320 0.001 0.000 0.216 99 A C 2.167 179.779 177.584 0.045 0.000 1.186 99 A CA 1.070 53.168 52.037 0.101 0.000 0.620 99 A CB -0.551 18.562 19.000 0.188 0.000 0.822 99 A HN 0.119 nan 8.150 nan 0.000 0.443 100 I N -0.200 120.381 120.570 0.018 0.000 2.179 100 I HA -0.283 3.887 4.170 0.001 0.000 0.242 100 I C 3.009 179.144 176.117 0.030 0.000 1.088 100 I CA 1.033 62.336 61.300 0.004 0.000 1.357 100 I CB -0.429 37.566 38.000 -0.008 0.000 1.051 100 I HN 0.359 nan 8.210 nan 0.000 0.409 101 A N 0.839 123.679 122.820 0.034 0.000 1.873 101 A HA -0.265 4.055 4.320 0.001 0.000 0.218 101 A C 2.278 179.906 177.584 0.072 0.000 1.193 101 A CA 1.970 54.032 52.037 0.042 0.000 0.629 101 A CB -1.028 17.984 19.000 0.019 0.000 0.826 101 A HN 0.390 nan 8.150 nan 0.000 0.447 102 L N -0.411 120.852 121.223 0.067 0.000 2.083 102 L HA -0.062 4.279 4.340 0.001 0.000 0.209 102 L C 2.693 179.640 176.870 0.127 0.000 1.083 102 L CA 2.135 57.037 54.840 0.102 0.000 0.752 102 L CB -0.792 41.312 42.059 0.075 0.000 0.899 102 L HN 0.377 nan 8.230 nan 0.000 0.433 103 A N -0.629 122.242 122.820 0.086 0.000 1.902 103 A HA -0.237 4.083 4.320 0.001 0.000 0.217 103 A C 2.324 179.948 177.584 0.066 0.000 1.181 103 A CA 1.956 54.035 52.037 0.070 0.000 0.623 103 A CB -0.489 18.539 19.000 0.047 0.000 0.818 103 A HN 0.498 nan 8.150 nan 0.000 0.443 104 K N -1.862 118.582 120.400 0.072 0.000 2.097 104 K HA -0.166 4.154 4.320 0.001 0.000 0.206 104 K C 1.980 178.628 176.600 0.080 0.000 1.049 104 K CA 1.692 58.017 56.287 0.064 0.000 0.933 104 K CB -0.363 32.175 32.500 0.062 0.000 0.717 104 K HN 0.603 nan 8.250 nan 0.000 0.442 105 Y N 1.466 121.767 120.300 0.002 0.000 2.163 105 Y HA -0.218 4.332 4.550 0.001 0.000 0.288 105 Y C 2.254 178.152 175.900 -0.003 0.000 1.136 105 Y CA 1.286 59.385 58.100 -0.002 0.000 1.147 105 Y CB -0.394 38.063 38.460 -0.004 0.000 0.987 105 Y HN 0.042 nan 8.280 nan 0.000 0.509 106 A N 0.171 123.015 122.820 0.040 0.000 1.883 106 A HA -0.283 4.038 4.320 0.001 0.000 0.217 106 A C 2.231 179.758 177.584 -0.094 0.000 1.186 106 A CA 2.013 54.026 52.037 -0.039 0.000 0.624 106 A CB -1.037 17.983 19.000 0.033 0.000 0.822 106 A HN 0.647 nan 8.150 nan 0.000 0.444 107 E N 0.362 120.529 120.200 -0.054 0.000 2.085 107 E HA -0.218 4.132 4.350 0.001 0.000 0.194 107 E C 2.148 178.691 176.600 -0.096 0.000 0.994 107 E CA 1.858 58.225 56.400 -0.054 0.000 0.801 107 E CB -0.190 29.498 29.700 -0.020 0.000 0.743 107 E HN 0.730 nan 8.360 nan 0.000 0.453 108 S N -0.068 115.548 115.700 -0.139 0.000 2.419 108 S HA -0.091 4.379 4.470 0.001 0.000 0.233 108 S C 1.858 176.325 174.600 -0.221 0.000 1.016 108 S CA 0.565 58.663 58.200 -0.169 0.000 0.974 108 S CB -0.143 62.948 63.200 -0.181 0.000 0.786 108 S HN 0.172 nan 8.310 nan 0.000 0.492 109 R N 0.856 121.177 120.500 -0.300 0.000 2.310 109 R HA 0.233 4.573 4.340 0.001 0.000 0.202 109 R C 1.552 177.770 176.300 -0.137 0.000 0.933 109 R CA 0.652 56.595 56.100 -0.261 0.000 1.054 109 R CB -0.530 29.563 30.300 -0.346 0.000 0.985 109 R HN 0.702 nan 8.270 nan 0.000 0.489 110 G N 0.317 109.052 108.800 -0.108 0.000 2.131 110 G HA2 -0.266 3.694 3.960 0.001 0.000 0.223 110 G HA3 -0.266 3.694 3.960 0.001 0.000 0.223 110 G C 0.246 175.114 174.900 -0.053 0.000 0.990 110 G CA 0.077 45.137 45.100 -0.066 0.000 0.671 110 G HN 0.513 nan 8.290 nan 0.000 0.521 111 A N 0.386 123.170 122.820 -0.059 0.000 2.540 111 A HA 0.529 4.850 4.320 0.001 0.000 0.239 111 A C 1.364 178.921 177.584 -0.045 0.000 1.061 111 A CA 1.101 53.109 52.037 -0.047 0.000 0.758 111 A CB 0.186 19.161 19.000 -0.042 0.000 0.991 111 A HN 0.995 nan 8.150 nan 0.000 0.502 112 E N 1.676 121.845 120.200 -0.053 0.000 2.285 112 E HA 0.334 4.684 4.350 0.001 0.000 0.194 112 E C 0.556 177.117 176.600 -0.064 0.000 0.997 112 E CA 0.810 57.182 56.400 -0.047 0.000 0.845 112 E CB -0.067 29.610 29.700 -0.039 0.000 0.782 112 E HN 0.827 nan 8.360 nan 0.000 0.491 113 A N 0.605 123.352 122.820 -0.123 0.000 2.610 113 A HA 0.553 4.873 4.320 0.001 0.000 0.291 113 A C -0.891 176.612 177.584 -0.135 0.000 1.086 113 A CA -0.522 51.417 52.037 -0.163 0.000 0.677 113 A CB 1.621 20.344 19.000 -0.461 0.000 1.278 113 A HN 0.317 nan 8.150 nan 0.000 0.414 114 V N -2.232 117.648 119.914 -0.057 0.000 2.919 114 V HA 1.028 5.148 4.120 0.001 0.000 0.316 114 V C 0.093 176.239 176.094 0.088 0.000 1.077 114 V CA -0.265 62.048 62.300 0.022 0.000 0.977 114 V CB 1.214 33.080 31.823 0.072 0.000 1.039 114 V HN 2.329 nan 8.190 nan 0.000 0.441 115 A N 1.470 124.412 122.820 0.203 0.000 2.469 115 A HA 0.944 5.264 4.320 0.001 0.000 0.299 115 A C -0.469 177.367 177.584 0.421 0.000 1.098 115 A CA -0.340 51.914 52.037 0.361 0.000 0.737 115 A CB 1.986 21.230 19.000 0.407 0.000 1.312 115 A HN 1.598 nan 8.150 nan 0.000 0.414 116 S N 0.323 116.346 115.700 0.539 0.000 2.548 116 S HA 0.595 5.065 4.470 0.001 0.000 0.276 116 S C -0.659 174.325 174.600 0.639 0.000 1.129 116 S CA -0.602 57.924 58.200 0.543 0.000 0.931 116 S CB 0.516 63.972 63.200 0.426 0.000 1.068 116 S HN 0.697 nan 8.310 nan 0.000 0.480 117 L N 4.106 125.629 121.223 0.500 0.000 2.499 117 L HA 0.236 4.577 4.340 0.001 0.000 0.281 117 L C -1.977 175.129 176.870 0.393 0.000 1.234 117 L CA -1.291 53.742 54.840 0.323 0.000 0.839 117 L CB -0.105 42.041 42.059 0.144 0.000 1.104 117 L HN 0.487 nan 8.230 nan 0.000 0.500 118 P HA 0.129 nan 4.420 nan 0.000 0.272 118 P C -2.516 174.817 177.300 0.055 0.000 1.240 118 P CA -1.229 62.066 63.100 0.326 0.000 0.791 118 P CB -0.151 31.782 31.700 0.389 0.000 0.978 119 P HA -0.034 nan 4.420 nan 0.000 0.261 119 P C -0.857 176.434 177.300 -0.013 0.000 1.183 119 P CA 0.835 63.764 63.100 -0.287 0.000 0.761 119 P CB -0.308 31.204 31.700 -0.313 0.000 0.785 120 Y N 2.052 122.347 120.300 -0.009 0.000 2.732 120 Y HA 0.470 5.021 4.550 0.001 0.000 0.327 120 Y C 1.490 177.431 175.900 0.068 0.000 1.162 120 Y CA -1.233 56.875 58.100 0.013 0.000 1.238 120 Y CB -0.238 38.208 38.460 -0.024 0.000 1.443 120 Y HN 0.425 nan 8.280 nan 0.000 0.584 121 Y N -0.761 119.590 120.300 0.084 0.000 2.723 121 Y HA -0.398 4.153 4.550 0.001 0.000 0.485 121 Y C -0.348 175.393 175.900 -0.265 0.000 1.075 121 Y CA 1.172 59.161 58.100 -0.184 0.000 3.005 121 Y CB -1.761 36.440 38.460 -0.432 0.000 0.954 121 Y HN 0.535 nan 8.280 nan 0.000 0.570 122 F N 4.924 124.839 119.950 -0.058 0.000 2.543 122 F HA 0.351 4.879 4.527 0.001 0.000 0.375 122 F C -1.706 174.011 175.800 -0.139 0.000 1.075 122 F CA -1.437 56.497 58.000 -0.110 0.000 1.225 122 F CB -0.109 38.891 39.000 -0.000 0.000 1.099 122 F HN -0.092 nan 8.300 nan 0.000 0.561 123 P HA 0.306 nan 4.420 nan 0.000 0.281 123 P C -0.457 176.864 177.300 0.035 0.000 1.249 123 P CA -0.567 62.520 63.100 -0.021 0.000 0.810 123 P CB 0.763 32.421 31.700 -0.070 0.000 1.008 124 R N -0.466 120.049 120.500 0.025 0.000 3.651 124 R HA -0.141 4.200 4.340 0.001 0.000 0.292 124 R C -0.139 176.178 176.300 0.028 0.000 1.161 124 R CA 0.062 56.177 56.100 0.024 0.000 0.787 124 R CB -2.181 28.129 30.300 0.016 0.000 1.249 124 R HN 0.484 nan 8.270 nan 0.000 0.476 125 L N 0.872 122.117 121.223 0.037 0.000 2.482 125 L HA 0.042 4.382 4.340 0.001 0.000 0.273 125 L C 1.494 178.377 176.870 0.023 0.000 1.228 125 L CA 0.551 55.401 54.840 0.018 0.000 0.827 125 L CB 0.484 42.555 42.059 0.019 0.000 1.099 125 L HN 0.248 nan 8.230 nan 0.000 0.494 126 S N 0.433 116.143 115.700 0.017 0.000 2.632 126 S HA 0.148 4.619 4.470 0.001 0.000 0.267 126 S C 0.814 175.440 174.600 0.044 0.000 1.276 126 S CA -0.810 57.405 58.200 0.026 0.000 0.998 126 S CB 1.373 64.584 63.200 0.017 0.000 0.953 126 S HN 0.591 nan 8.310 nan 0.000 0.547 127 E N 1.145 121.373 120.200 0.046 0.000 2.110 127 E HA -0.183 4.167 4.350 0.001 0.000 0.193 127 E C 2.043 178.686 176.600 0.072 0.000 0.988 127 E CA 0.944 57.381 56.400 0.062 0.000 0.804 127 E CB -0.338 29.392 29.700 0.049 0.000 0.745 127 E HN 0.770 nan 8.360 nan 0.000 0.458 128 R N 1.037 121.570 120.500 0.054 0.000 2.091 128 R HA -0.173 4.168 4.340 0.001 0.000 0.238 128 R C 2.283 178.625 176.300 0.069 0.000 1.136 128 R CA 1.566 57.700 56.100 0.056 0.000 0.959 128 R CB 0.019 30.342 30.300 0.037 0.000 0.856 128 R HN 0.199 nan 8.270 nan 0.000 0.437 129 Q N -0.044 119.791 119.800 0.058 0.000 2.079 129 Q HA -0.127 4.213 4.340 0.001 0.000 0.200 129 Q C 2.173 178.237 176.000 0.107 0.000 0.974 129 Q CA 1.693 57.530 55.803 0.056 0.000 0.840 129 Q CB -0.034 28.712 28.738 0.014 0.000 0.898 129 Q HN 0.413 nan 8.270 nan 0.000 0.430 130 I N 0.375 121.022 120.570 0.130 0.000 2.252 130 I HA -0.246 3.924 4.170 0.001 0.000 0.245 130 I C 2.352 178.675 176.117 0.343 0.000 1.102 130 I CA 0.907 62.339 61.300 0.220 0.000 1.385 130 I CB -0.318 37.813 38.000 0.219 0.000 1.064 130 I HN 0.155 nan 8.210 nan 0.000 0.414 131 A N 0.672 123.641 122.820 0.248 0.000 1.898 131 A HA -0.241 4.080 4.320 0.001 0.000 0.216 131 A C 2.386 180.101 177.584 0.217 0.000 1.181 131 A CA 1.776 53.958 52.037 0.242 0.000 0.620 131 A CB -0.479 18.607 19.000 0.143 0.000 0.819 131 A HN 0.351 nan 8.150 nan 0.000 0.442 132 K N -1.691 118.805 120.400 0.161 0.000 2.057 132 K HA -0.209 4.111 4.320 0.001 0.000 0.207 132 K C 1.912 178.578 176.600 0.110 0.000 1.049 132 K CA 1.653 58.008 56.287 0.114 0.000 0.931 132 K CB -0.421 32.129 32.500 0.083 0.000 0.714 132 K HN 0.484 nan 8.250 nan 0.000 0.440 133 Y N 0.556 120.866 120.300 0.017 0.000 2.081 133 Y HA -0.290 4.261 4.550 0.001 0.000 0.280 133 Y C 1.709 177.560 175.900 -0.081 0.000 1.163 133 Y CA 2.111 60.163 58.100 -0.079 0.000 1.135 133 Y CB -0.551 37.797 38.460 -0.187 0.000 0.970 133 Y HN 0.035 nan 8.280 nan 0.000 0.498 134 F N 0.082 120.038 119.950 0.010 0.000 2.146 134 F HA -0.088 4.439 4.527 0.001 0.000 0.298 134 F C 2.519 178.278 175.800 -0.070 0.000 1.096 134 F CA 1.780 59.742 58.000 -0.063 0.000 1.275 134 F CB -0.551 38.508 39.000 0.099 0.000 1.008 134 F HN -0.091 nan 8.300 nan 0.000 0.480 135 R N 0.050 120.650 120.500 0.166 0.000 2.096 135 R HA -0.152 4.189 4.340 0.001 0.000 0.235 135 R C 1.708 178.024 176.300 0.026 0.000 1.127 135 R CA 1.557 57.712 56.100 0.092 0.000 0.968 135 R CB -0.500 29.852 30.300 0.086 0.000 0.861 135 R HN 0.177 nan 8.270 nan 0.000 0.440 136 D N 0.481 120.869 120.400 -0.020 0.000 2.144 136 D HA -0.136 4.505 4.640 0.001 0.000 0.199 136 D C 1.691 177.942 176.300 -0.081 0.000 0.984 136 D CA 0.824 54.794 54.000 -0.050 0.000 0.834 136 D CB -0.057 40.704 40.800 -0.065 0.000 0.955 136 D HN 0.017 nan 8.370 nan 0.000 0.465 137 L N 0.251 121.380 121.223 -0.156 0.000 2.056 137 L HA -0.114 4.226 4.340 0.001 0.000 0.207 137 L C 2.233 179.091 176.870 -0.020 0.000 1.078 137 L CA 1.285 56.042 54.840 -0.139 0.000 0.749 137 L CB -0.503 41.402 42.059 -0.256 0.000 0.901 137 L HN 0.103 nan 8.230 nan 0.000 0.433 138 c N -1.011 117.605 118.600 0.027 0.000 2.422 138 c HA -0.115 4.455 4.570 0.001 0.000 0.279 138 c C 3.007 177.120 174.090 0.037 0.000 1.305 138 c CA 1.064 57.428 56.329 0.057 0.000 1.757 138 c CB -1.296 41.261 42.510 0.078 0.000 1.962 138 c HN 0.751 nan 8.230 nan 0.000 0.499 139 S N 0.822 116.535 115.700 0.022 0.000 2.527 139 S HA 0.162 4.632 4.470 0.001 0.000 0.222 139 S C 1.640 176.248 174.600 0.014 0.000 0.985 139 S CA 0.939 59.150 58.200 0.019 0.000 0.921 139 S CB -0.242 62.967 63.200 0.016 0.000 0.772 139 S HN 0.575 nan 8.310 nan 0.000 0.529 140 A N 1.143 123.968 122.820 0.009 0.000 2.123 140 A HA 0.506 4.827 4.320 0.001 0.000 0.214 140 A C 0.992 178.587 177.584 0.018 0.000 1.152 140 A CA 0.667 52.710 52.037 0.009 0.000 0.728 140 A CB -0.370 18.630 19.000 0.000 0.000 0.814 140 A HN 1.010 nan 8.150 nan 0.000 0.464 141 V N -3.691 116.237 119.914 0.024 0.000 3.130 141 V HA 0.687 4.807 4.120 0.001 0.000 0.310 141 V C 0.554 176.667 176.094 0.031 0.000 1.158 141 V CA 0.095 62.411 62.300 0.027 0.000 1.029 141 V CB 1.522 33.364 31.823 0.032 0.000 1.057 141 V HN 0.388 nan 8.190 nan 0.000 0.436 142 S N 1.398 117.115 115.700 0.028 0.000 2.502 142 S HA 0.302 4.773 4.470 0.001 0.000 0.215 142 S C 0.753 175.376 174.600 0.038 0.000 1.009 142 S CA 0.357 58.575 58.200 0.030 0.000 0.908 142 S CB -0.536 62.677 63.200 0.022 0.000 0.801 142 S HN 1.061 nan 8.310 nan 0.000 0.505 143 I N 0.188 120.780 120.570 0.037 0.000 2.882 143 I HA 0.466 4.637 4.170 0.001 0.000 0.286 143 I C -2.787 173.377 176.117 0.078 0.000 1.139 143 I CA -2.386 58.941 61.300 0.046 0.000 1.379 143 I CB -0.344 37.670 38.000 0.024 0.000 1.410 143 I HN -0.158 nan 8.210 nan 0.000 0.594 144 P HA 0.132 nan 4.420 nan 0.000 0.268 144 P C -0.749 176.695 177.300 0.240 0.000 1.205 144 P CA -0.170 63.047 63.100 0.195 0.000 0.771 144 P CB 0.777 32.661 31.700 0.307 0.000 0.858 145 V N 4.384 124.457 119.914 0.265 0.000 2.370 145 V HA 0.304 4.424 4.120 0.001 0.000 0.283 145 V C -0.047 176.310 176.094 0.440 0.000 1.023 145 V CA -0.306 62.177 62.300 0.305 0.000 0.857 145 V CB 0.123 32.082 31.823 0.227 0.000 0.985 145 V HN 0.330 nan 8.190 nan 0.000 0.443 146 F N 4.242 124.259 119.950 0.112 0.000 2.397 146 F HA 0.553 5.080 4.527 0.001 0.000 0.331 146 F C 0.097 175.988 175.800 0.151 0.000 1.090 146 F CA -1.374 56.675 58.000 0.082 0.000 1.065 146 F CB 1.548 40.568 39.000 0.033 0.000 1.184 146 F HN 0.327 nan 8.300 nan 0.000 0.499 147 L N 4.561 125.894 121.223 0.185 0.000 2.331 147 L HA 0.255 4.595 4.340 0.001 0.000 0.278 147 L C -1.330 175.717 176.870 0.294 0.000 1.106 147 L CA -0.303 54.642 54.840 0.175 0.000 0.824 147 L CB 0.174 42.164 42.059 -0.115 0.000 1.142 147 L HN 0.464 nan 8.230 nan 0.000 0.443 148 Y N 6.200 126.665 120.300 0.275 0.000 2.478 148 Y HA 0.412 4.962 4.550 0.001 0.000 0.329 148 Y C -0.604 175.451 175.900 0.260 0.000 0.967 148 Y CA -1.198 57.053 58.100 0.252 0.000 1.255 148 Y CB 0.331 39.020 38.460 0.382 0.000 1.103 148 Y HN 0.796 nan 8.280 nan 0.000 0.497 149 N N 5.744 124.597 118.700 0.256 0.000 2.421 149 N HA 0.207 4.947 4.740 0.001 0.000 0.285 149 N C -1.845 173.739 175.510 0.123 0.000 1.027 149 N CA -0.259 52.887 53.050 0.161 0.000 0.918 149 N CB 0.818 39.434 38.487 0.214 0.000 1.152 149 N HN 0.861 nan 8.380 nan 0.000 0.485 150 Y N 5.013 125.258 120.300 -0.091 0.000 2.583 150 Y HA 0.262 4.813 4.550 0.001 0.000 0.303 150 Y C -2.188 173.669 175.900 -0.073 0.000 1.108 150 Y CA -1.524 56.514 58.100 -0.104 0.000 1.252 150 Y CB 1.286 39.601 38.460 -0.242 0.000 1.114 150 Y HN 0.536 nan 8.280 nan 0.000 0.594 151 P HA -0.230 nan 4.420 nan 0.000 0.216 151 P C 1.506 178.833 177.300 0.046 0.000 1.153 151 P CA 2.448 65.598 63.100 0.083 0.000 0.858 151 P CB 0.285 31.999 31.700 0.023 0.000 0.789 152 A N -0.439 122.450 122.820 0.115 0.000 1.978 152 A HA -0.128 4.193 4.320 0.001 0.000 0.220 152 A C 2.249 179.735 177.584 -0.164 0.000 1.170 152 A CA 2.217 54.267 52.037 0.021 0.000 0.636 152 A CB -1.433 17.650 19.000 0.139 0.000 0.810 152 A HN 0.240 nan 8.150 nan 0.000 0.448 153 A N -1.185 121.366 122.820 -0.448 0.000 1.924 153 A HA 0.245 4.566 4.320 0.001 0.000 0.211 153 A C 2.110 179.511 177.584 -0.306 0.000 1.198 153 A CA 1.178 52.880 52.037 -0.558 0.000 0.657 153 A CB -0.516 17.799 19.000 -1.141 0.000 0.852 153 A HN 0.316 nan 8.150 nan 0.000 0.454 154 V N -0.568 119.213 119.914 -0.221 0.000 2.548 154 V HA 0.125 4.245 4.120 0.001 0.000 0.249 154 V C 2.082 178.178 176.094 0.003 0.000 1.055 154 V CA 1.577 63.844 62.300 -0.055 0.000 1.065 154 V CB -0.970 30.855 31.823 0.004 0.000 0.681 154 V HN 1.110 nan 8.190 nan 0.000 0.462 155 G N 1.202 109.986 108.800 -0.027 0.000 2.159 155 G HA2 -0.279 3.682 3.960 0.001 0.000 0.256 155 G HA3 -0.279 3.682 3.960 0.001 0.000 0.256 155 G C 0.264 175.168 174.900 0.006 0.000 0.977 155 G CA 0.409 45.495 45.100 -0.024 0.000 0.652 155 G HN 0.810 nan 8.290 nan 0.000 0.531 156 R N -0.937 119.585 120.500 0.036 0.000 2.710 156 R HA 0.711 5.051 4.340 0.001 0.000 0.270 156 R C -2.078 174.272 176.300 0.083 0.000 1.021 156 R CA -0.876 55.258 56.100 0.058 0.000 0.889 156 R CB 1.127 31.471 30.300 0.073 0.000 1.243 156 R HN 0.080 nan 8.270 nan 0.000 0.464 157 D N 0.701 121.157 120.400 0.094 0.000 2.350 157 D HA 0.395 5.036 4.640 0.001 0.000 0.245 157 D C -1.260 175.131 176.300 0.152 0.000 1.036 157 D CA -0.744 53.335 54.000 0.132 0.000 0.848 157 D CB 2.399 43.273 40.800 0.124 0.000 1.307 157 D HN 0.353 nan 8.370 nan 0.000 0.469 158 V N 4.667 124.695 119.914 0.191 0.000 2.275 158 V HA 0.241 4.362 4.120 0.001 0.000 0.272 158 V C -0.016 176.195 176.094 0.194 0.000 1.028 158 V CA -0.829 61.558 62.300 0.146 0.000 0.810 158 V CB 0.602 32.484 31.823 0.100 0.000 1.043 158 V HN 0.638 nan 8.190 nan 0.000 0.453 159 D N 4.411 124.853 120.400 0.070 0.000 2.414 159 D HA 0.316 4.956 4.640 0.001 0.000 0.259 159 D C 1.407 177.494 176.300 -0.355 0.000 1.269 159 D CA 0.105 54.002 54.000 -0.171 0.000 1.028 159 D CB 1.086 41.734 40.800 -0.254 0.000 1.093 159 D HN 0.320 nan 8.370 nan 0.000 0.545 160 A N -0.302 121.997 122.820 -0.868 0.000 1.902 160 A HA -0.183 4.137 4.320 0.001 0.000 0.217 160 A C 2.291 179.485 177.584 -0.650 0.000 1.181 160 A CA 1.769 53.338 52.037 -0.781 0.000 0.623 160 A CB -0.719 17.764 19.000 -0.862 0.000 0.818 160 A HN 0.587 nan 8.150 nan 0.000 0.443 161 R N -0.677 119.283 120.500 -0.901 0.000 2.083 161 R HA -0.128 4.213 4.340 0.001 0.000 0.237 161 R C 2.451 178.574 176.300 -0.294 0.000 1.137 161 R CA 1.392 57.060 56.100 -0.721 0.000 0.951 161 R CB -0.394 29.562 30.300 -0.573 0.000 0.851 161 R HN 0.501 nan 8.270 nan 0.000 0.434 162 A N 0.585 123.276 122.820 -0.214 0.000 1.902 162 A HA -0.147 4.173 4.320 0.001 0.000 0.217 162 A C 2.313 179.850 177.584 -0.079 0.000 1.181 162 A CA 1.769 53.746 52.037 -0.099 0.000 0.623 162 A CB -0.775 18.194 19.000 -0.051 0.000 0.818 162 A HN 0.497 nan 8.150 nan 0.000 0.443 163 A N -0.051 122.726 122.820 -0.070 0.000 1.883 163 A HA -0.220 4.100 4.320 0.001 0.000 0.217 163 A C 2.154 179.714 177.584 -0.039 0.000 1.186 163 A CA 2.180 54.188 52.037 -0.047 0.000 0.624 163 A CB -0.519 18.542 19.000 0.101 0.000 0.822 163 A HN 0.594 nan 8.150 nan 0.000 0.444 164 K N -0.416 119.967 120.400 -0.028 0.000 2.057 164 K HA -0.234 4.087 4.320 0.001 0.000 0.207 164 K C 1.973 178.575 176.600 0.003 0.000 1.049 164 K CA 1.844 58.138 56.287 0.012 0.000 0.931 164 K CB -0.144 32.397 32.500 0.069 0.000 0.714 164 K HN 0.378 nan 8.250 nan 0.000 0.440 165 E N 1.069 121.259 120.200 -0.016 0.000 2.204 165 E HA -0.133 4.217 4.350 0.001 0.000 0.195 165 E C 1.846 178.451 176.600 0.008 0.000 0.990 165 E CA 0.999 57.398 56.400 -0.001 0.000 0.821 165 E CB -0.230 29.465 29.700 -0.009 0.000 0.750 165 E HN 0.403 nan 8.360 nan 0.000 0.477 166 L N -0.807 120.413 121.223 -0.006 0.000 2.042 166 L HA -0.097 4.244 4.340 0.001 0.000 0.210 166 L C 1.987 178.871 176.870 0.024 0.000 1.076 166 L CA 1.285 56.131 54.840 0.010 0.000 0.749 166 L CB -0.553 41.478 42.059 -0.047 0.000 0.893 166 L HN 0.530 nan 8.230 nan 0.000 0.432 167 G N -1.282 107.526 108.800 0.012 0.000 2.175 167 G HA2 -0.307 3.653 3.960 0.001 0.000 0.244 167 G HA3 -0.307 3.653 3.960 0.001 0.000 0.244 167 G C 0.641 175.556 174.900 0.024 0.000 0.982 167 G CA 0.220 45.333 45.100 0.021 0.000 0.641 167 G HN 0.548 nan 8.290 nan 0.000 0.527 168 c N -0.894 117.721 118.600 0.025 0.000 3.626 168 c HA 0.712 5.283 4.570 0.001 0.000 0.276 168 c C 0.546 174.657 174.090 0.035 0.000 1.694 168 c CA -1.369 54.983 56.329 0.038 0.000 1.785 168 c CB -0.611 41.934 42.510 0.060 0.000 3.152 168 c HN 0.281 nan 8.230 nan 0.000 0.571 169 I N 2.550 123.118 120.570 -0.003 0.000 2.396 169 I HA 0.308 4.479 4.170 0.001 0.000 0.289 169 I C 1.085 177.163 176.117 -0.064 0.000 1.056 169 I CA 0.570 61.850 61.300 -0.034 0.000 1.365 169 I CB 0.836 38.778 38.000 -0.097 0.000 1.407 169 I HN 0.312 nan 8.210 nan 0.000 0.509 170 R N 3.210 123.661 120.500 -0.082 0.000 2.397 170 R HA 0.383 4.724 4.340 0.001 0.000 0.241 170 R C 0.402 176.405 176.300 -0.494 0.000 0.914 170 R CA -0.081 55.932 56.100 -0.145 0.000 1.071 170 R CB 0.861 31.176 30.300 0.025 0.000 1.116 170 R HN 0.840 nan 8.270 nan 0.000 0.524 171 G N -1.215 107.085 108.800 -0.833 0.000 2.632 171 G HA2 0.480 4.441 3.960 0.001 0.000 0.292 171 G HA3 0.480 4.441 3.960 0.001 0.000 0.292 171 G C -1.832 172.570 174.900 -0.830 0.000 1.465 171 G CA -0.422 43.769 45.100 -1.514 0.000 0.824 171 G HN -0.092 nan 8.290 nan 0.000 0.509 172 V N 0.777 120.398 119.914 -0.489 0.000 2.623 172 V HA 0.533 4.654 4.120 0.001 0.000 0.304 172 V C -0.581 175.477 176.094 -0.059 0.000 1.054 172 V CA -0.987 61.124 62.300 -0.315 0.000 0.882 172 V CB 2.015 33.441 31.823 -0.662 0.000 1.002 172 V HN 0.706 nan 8.190 nan 0.000 0.424 173 K N 2.639 123.046 120.400 0.011 0.000 2.394 173 K HA 0.534 4.855 4.320 0.001 0.000 0.260 173 K C -1.337 175.325 176.600 0.104 0.000 0.967 173 K CA -0.641 55.673 56.287 0.046 0.000 0.855 173 K CB 2.003 34.408 32.500 -0.157 0.000 1.101 173 K HN 0.656 nan 8.250 nan 0.000 0.433 174 D N 2.272 122.714 120.400 0.070 0.000 2.461 174 D HA 0.104 4.745 4.640 0.001 0.000 0.240 174 D C -0.941 175.391 176.300 0.054 0.000 1.094 174 D CA -0.322 53.742 54.000 0.107 0.000 0.868 174 D CB 1.134 42.054 40.800 0.200 0.000 1.062 174 D HN 0.217 nan 8.370 nan 0.000 0.530 175 T N 4.565 119.112 114.554 -0.012 0.000 2.863 175 T HA 0.317 4.668 4.350 0.001 0.000 0.299 175 T C -0.335 174.211 174.700 -0.257 0.000 0.973 175 T CA -0.451 61.503 62.100 -0.244 0.000 0.994 175 T CB -0.221 68.275 68.868 -0.618 0.000 0.961 175 T HN 0.259 nan 8.240 nan 0.000 0.552 176 N N 1.616 120.240 118.700 -0.128 0.000 2.431 176 N HA 0.095 4.836 4.740 0.001 0.000 0.275 176 N C 0.288 175.768 175.510 -0.049 0.000 1.091 176 N CA -0.463 52.540 53.050 -0.078 0.000 0.922 176 N CB 1.980 40.434 38.487 -0.056 0.000 1.666 176 N HN 0.261 nan 8.380 nan 0.000 0.484 177 E N 0.163 120.340 120.200 -0.038 0.000 2.427 177 E HA -0.033 4.317 4.350 0.001 0.000 0.196 177 E C -0.001 176.596 176.600 -0.005 0.000 1.028 177 E CA 0.388 56.777 56.400 -0.018 0.000 0.864 177 E CB 0.233 29.928 29.700 -0.008 0.000 0.813 177 E HN 0.369 nan 8.360 nan 0.000 0.514 178 S N 1.459 117.157 115.700 -0.005 0.000 2.473 178 S HA 0.108 4.578 4.470 0.001 0.000 0.312 178 S C 0.912 175.549 174.600 0.062 0.000 1.087 178 S CA -0.411 57.805 58.200 0.027 0.000 1.077 178 S CB 0.279 63.501 63.200 0.035 0.000 1.065 178 S HN 0.081 nan 8.310 nan 0.000 0.510 179 L N 6.168 127.411 121.223 0.032 0.000 2.131 179 L HA 0.112 4.453 4.340 0.001 0.000 0.210 179 L C 2.396 179.289 176.870 0.040 0.000 1.092 179 L CA 2.270 57.125 54.840 0.025 0.000 0.759 179 L CB -0.861 41.187 42.059 -0.018 0.000 0.903 179 L HN 0.773 nan 8.230 nan 0.000 0.435 180 A N -1.670 121.173 122.820 0.038 0.000 1.969 180 A HA -0.264 4.057 4.320 0.001 0.000 0.218 180 A C 2.339 179.942 177.584 0.031 0.000 1.169 180 A CA 1.544 53.595 52.037 0.024 0.000 0.635 180 A CB -0.985 18.023 19.000 0.015 0.000 0.810 180 A HN 0.683 nan 8.150 nan 0.000 0.445 181 H N 0.338 119.392 119.070 -0.027 0.000 2.321 181 H HA -0.115 4.442 4.556 0.001 0.000 0.300 181 H C 1.988 177.290 175.328 -0.043 0.000 1.087 181 H CA 2.164 58.176 56.048 -0.059 0.000 1.319 181 H CB -0.225 29.530 29.762 -0.012 0.000 1.379 181 H HN 0.443 nan 8.280 nan 0.000 0.501 182 T N 1.712 116.409 114.554 0.239 0.000 2.708 182 T HA -0.115 4.235 4.350 0.001 0.000 0.266 182 T C 2.495 177.300 174.700 0.174 0.000 1.037 182 T CA 1.223 63.502 62.100 0.298 0.000 1.146 182 T CB -0.446 68.537 68.868 0.191 0.000 0.865 182 T HN 0.213 nan 8.240 nan 0.000 0.435 183 L N 0.871 122.128 121.223 0.057 0.000 2.127 183 L HA -0.152 4.189 4.340 0.001 0.000 0.211 183 L C 2.989 179.856 176.870 -0.005 0.000 1.089 183 L CA 1.125 55.974 54.840 0.015 0.000 0.757 183 L CB -0.655 41.398 42.059 -0.011 0.000 0.899 183 L HN 0.272 nan 8.230 nan 0.000 0.434 184 A N -0.717 122.055 122.820 -0.080 0.000 1.978 184 A HA -0.245 4.075 4.320 0.001 0.000 0.220 184 A C 1.971 179.522 177.584 -0.056 0.000 1.170 184 A CA 1.493 53.470 52.037 -0.100 0.000 0.636 184 A CB -0.807 18.043 19.000 -0.250 0.000 0.810 184 A HN 0.420 nan 8.150 nan 0.000 0.448 185 Y N 0.256 120.542 120.300 -0.024 0.000 2.274 185 Y HA -0.161 4.389 4.550 0.001 0.000 0.290 185 Y C 2.356 178.253 175.900 -0.005 0.000 1.145 185 Y CA 1.675 59.763 58.100 -0.020 0.000 1.203 185 Y CB -0.191 38.231 38.460 -0.063 0.000 0.984 185 Y HN 0.248 nan 8.280 nan 0.000 0.533 186 K N -0.037 120.431 120.400 0.112 0.000 2.148 186 K HA -0.166 4.154 4.320 0.001 0.000 0.204 186 K C 2.233 178.835 176.600 0.004 0.000 1.050 186 K CA 1.014 57.320 56.287 0.030 0.000 0.942 186 K CB -0.136 32.359 32.500 -0.009 0.000 0.724 186 K HN 0.265 nan 8.250 nan 0.000 0.446 187 R N 0.204 120.703 120.500 -0.000 0.000 2.062 187 R HA -0.153 4.188 4.340 0.001 0.000 0.231 187 R C 1.689 177.901 176.300 -0.146 0.000 1.136 187 R CA 1.606 57.648 56.100 -0.097 0.000 0.948 187 R CB -0.166 30.057 30.300 -0.129 0.000 0.845 187 R HN 0.195 nan 8.270 nan 0.000 0.430 188 Y N -0.562 119.700 120.300 -0.064 0.000 2.448 188 Y HA 0.113 4.664 4.550 0.001 0.000 0.289 188 Y C 0.349 176.231 175.900 -0.030 0.000 1.114 188 Y CA 0.275 58.343 58.100 -0.053 0.000 1.235 188 Y CB 0.613 39.028 38.460 -0.075 0.000 1.045 188 Y HN -0.000 nan 8.280 nan 0.000 0.554 189 L N 1.357 122.656 121.223 0.126 0.000 2.637 189 L HA 0.298 4.638 4.340 0.001 0.000 0.241 189 L C -1.942 174.936 176.870 0.012 0.000 1.398 189 L CA -1.087 53.788 54.840 0.060 0.000 0.895 189 L CB 1.001 43.097 42.059 0.060 0.000 1.183 189 L HN -0.153 nan 8.230 nan 0.000 0.497 190 P HA -0.189 nan 4.420 nan 0.000 0.225 190 P C 0.952 178.233 177.300 -0.033 0.000 1.148 190 P CA 0.963 64.047 63.100 -0.026 0.000 0.779 190 P CB 0.337 32.015 31.700 -0.036 0.000 0.780 191 Q N -0.142 119.640 119.800 -0.029 0.000 2.432 191 Q HA 0.127 4.467 4.340 0.001 0.000 0.205 191 Q C 0.731 176.701 176.000 -0.051 0.000 0.945 191 Q CA 0.278 56.062 55.803 -0.031 0.000 0.924 191 Q CB -0.661 28.065 28.738 -0.020 0.000 1.016 191 Q HN 0.067 nan 8.270 nan 0.000 0.503 192 A N 2.189 124.966 122.820 -0.072 0.000 2.322 192 A HA 0.494 4.814 4.320 0.001 0.000 0.269 192 A C -0.162 177.327 177.584 -0.159 0.000 1.094 192 A CA -0.764 51.192 52.037 -0.136 0.000 0.807 192 A CB 0.435 19.339 19.000 -0.158 0.000 1.047 192 A HN 0.369 nan 8.150 nan 0.000 0.487 193 R N 0.991 121.365 120.500 -0.210 0.000 2.308 193 R HA 0.532 4.873 4.340 0.001 0.000 0.305 193 R C -1.357 174.760 176.300 -0.305 0.000 1.053 193 R CA -0.471 55.506 56.100 -0.206 0.000 0.957 193 R CB 0.621 30.925 30.300 0.007 0.000 1.022 193 R HN 0.262 nan 8.270 nan 0.000 0.461 194 V N 4.183 123.823 119.914 -0.457 0.000 2.531 194 V HA 0.383 4.504 4.120 0.001 0.000 0.301 194 V C -1.124 174.650 176.094 -0.533 0.000 1.034 194 V CA -0.841 61.256 62.300 -0.339 0.000 0.865 194 V CB 1.178 32.905 31.823 -0.160 0.000 0.995 194 V HN 0.639 nan 8.190 nan 0.000 0.424 195 Y N 2.633 122.878 120.300 -0.092 0.000 2.499 195 Y HA 0.488 5.039 4.550 0.001 0.000 0.347 195 Y C 0.311 176.161 175.900 -0.083 0.000 0.987 195 Y CA -0.713 57.336 58.100 -0.086 0.000 1.044 195 Y CB 1.798 40.200 38.460 -0.095 0.000 1.245 195 Y HN 0.576 nan 8.280 nan 0.000 0.461 196 N N 0.628 119.346 118.700 0.030 0.000 2.405 196 N HA 0.283 5.023 4.740 0.001 0.000 0.299 196 N C 0.217 175.715 175.510 -0.020 0.000 1.075 196 N CA -0.085 52.966 53.050 0.001 0.000 0.884 196 N CB 1.997 40.461 38.487 -0.039 0.000 1.194 196 N HN 1.008 nan 8.380 nan 0.000 0.491 197 G N 0.830 109.613 108.800 -0.029 0.000 3.277 197 G HA2 -0.018 3.942 3.960 0.001 0.000 0.243 197 G HA3 -0.018 3.942 3.960 0.001 0.000 0.243 197 G C 0.216 175.069 174.900 -0.077 0.000 1.107 197 G CA -0.135 44.935 45.100 -0.049 0.000 0.771 197 G HN 0.512 nan 8.290 nan 0.000 0.544 198 S N 0.313 115.966 115.700 -0.079 0.000 2.489 198 S HA 0.182 4.652 4.470 0.001 0.000 0.277 198 S C 1.056 175.627 174.600 -0.048 0.000 1.230 198 S CA -0.552 57.604 58.200 -0.074 0.000 1.053 198 S CB 0.832 63.996 63.200 -0.061 0.000 0.955 198 S HN 0.225 nan 8.310 nan 0.000 0.488 199 D N 3.153 123.533 120.400 -0.033 0.000 2.182 199 D HA -0.121 4.519 4.640 0.001 0.000 0.201 199 D C 1.853 178.167 176.300 0.023 0.000 0.986 199 D CA 1.693 55.693 54.000 -0.001 0.000 0.847 199 D CB -0.132 40.684 40.800 0.027 0.000 0.942 199 D HN 0.719 nan 8.370 nan 0.000 0.467 200 S N -0.271 115.441 115.700 0.021 0.000 2.562 200 S HA 0.027 4.497 4.470 0.001 0.000 0.221 200 S C 1.627 176.268 174.600 0.069 0.000 0.975 200 S CA 0.050 58.289 58.200 0.065 0.000 0.918 200 S CB -0.112 63.121 63.200 0.056 0.000 0.772 200 S HN 0.201 nan 8.310 nan 0.000 0.531 201 L N 1.123 122.353 121.223 0.012 0.000 2.965 201 L HA 0.348 4.689 4.340 0.001 0.000 0.254 201 L C 1.389 178.209 176.870 -0.084 0.000 1.220 201 L CA -0.167 54.657 54.840 -0.027 0.000 1.023 201 L CB 0.408 42.435 42.059 -0.053 0.000 1.355 201 L HN 0.138 nan 8.230 nan 0.000 0.545 202 V N 0.106 119.992 119.914 -0.046 0.000 2.270 202 V HA -0.292 3.828 4.120 0.001 0.000 0.245 202 V C 2.231 178.264 176.094 -0.102 0.000 1.043 202 V CA 2.016 64.223 62.300 -0.156 0.000 1.014 202 V CB -0.437 31.359 31.823 -0.045 0.000 0.645 202 V HN 0.516 nan 8.190 nan 0.000 0.447 203 F N 2.139 122.066 119.950 -0.037 0.000 2.065 203 F HA -0.243 4.285 4.527 0.001 0.000 0.298 203 F C 2.249 178.055 175.800 0.010 0.000 1.112 203 F CA 1.771 59.793 58.000 0.037 0.000 1.212 203 F CB -1.018 37.975 39.000 -0.012 0.000 0.975 203 F HN 0.073 nan 8.300 nan 0.000 0.476 204 A N -0.256 122.320 122.820 -0.408 0.000 1.902 204 A HA -0.145 4.176 4.320 0.001 0.000 0.217 204 A C 2.377 179.788 177.584 -0.288 0.000 1.181 204 A CA 1.994 53.725 52.037 -0.510 0.000 0.623 204 A CB -1.335 17.479 19.000 -0.310 0.000 0.818 204 A HN 0.494 nan 8.150 nan 0.000 0.443 205 S N -0.507 115.040 115.700 -0.255 0.000 2.359 205 S HA -0.128 4.342 4.470 0.001 0.000 0.224 205 S C 1.605 176.093 174.600 -0.186 0.000 1.035 205 S CA 1.591 59.636 58.200 -0.260 0.000 1.018 205 S CB -0.531 62.442 63.200 -0.379 0.000 0.876 205 S HN 0.530 nan 8.310 nan 0.000 0.448 206 F N 1.894 121.815 119.950 -0.049 0.000 2.134 206 F HA 0.023 4.551 4.527 0.001 0.000 0.299 206 F C 2.600 178.367 175.800 -0.055 0.000 1.097 206 F CA 0.222 58.205 58.000 -0.029 0.000 1.264 206 F CB -1.314 37.700 39.000 0.023 0.000 1.001 206 F HN 0.174 nan 8.300 nan 0.000 0.479 207 A N 0.165 123.021 122.820 0.060 0.000 1.940 207 A HA -0.154 4.167 4.320 0.001 0.000 0.219 207 A C 2.128 179.684 177.584 -0.047 0.000 1.176 207 A CA 2.199 54.212 52.037 -0.041 0.000 0.631 207 A CB -1.310 17.535 19.000 -0.260 0.000 0.814 207 A HN 0.298 nan 8.150 nan 0.000 0.446 208 V N -4.724 115.149 119.914 -0.069 0.000 3.649 208 V HA 0.271 4.392 4.120 0.001 0.000 0.275 208 V C 0.689 176.765 176.094 -0.030 0.000 1.281 208 V CA 0.412 62.679 62.300 -0.056 0.000 1.143 208 V CB -1.185 30.595 31.823 -0.073 0.000 0.892 208 V HN 0.531 nan 8.190 nan 0.000 0.441 209 R N -0.073 120.428 120.500 0.002 0.000 3.332 209 R HA -0.122 4.219 4.340 0.001 0.000 0.263 209 R C -0.043 176.241 176.300 -0.026 0.000 1.053 209 R CA 0.473 56.581 56.100 0.014 0.000 0.705 209 R CB -2.145 28.157 30.300 0.004 0.000 1.166 209 R HN 0.569 nan 8.270 nan 0.000 0.427 210 L N 0.202 121.395 121.223 -0.050 0.000 2.473 210 L HA -0.024 4.316 4.340 0.001 0.000 0.265 210 L C 1.813 178.604 176.870 -0.132 0.000 1.243 210 L CA 0.185 54.957 54.840 -0.112 0.000 0.822 210 L CB 0.238 42.210 42.059 -0.145 0.000 1.101 210 L HN 0.198 nan 8.230 nan 0.000 0.507 211 D N 0.261 120.485 120.400 -0.293 0.000 2.348 211 D HA 0.082 4.722 4.640 0.001 0.000 0.216 211 D C 0.716 176.858 176.300 -0.263 0.000 0.970 211 D CA 0.931 54.731 54.000 -0.335 0.000 0.889 211 D CB 0.607 41.079 40.800 -0.546 0.000 0.912 211 D HN 0.714 nan 8.370 nan 0.000 0.524 212 G N -0.234 108.423 108.800 -0.237 0.000 2.351 212 G HA2 0.264 4.225 3.960 0.001 0.000 0.279 212 G HA3 0.264 4.225 3.960 0.001 0.000 0.279 212 G C -1.458 173.481 174.900 0.065 0.000 1.297 212 G CA -0.245 44.928 45.100 0.121 0.000 0.886 212 G HN 0.160 nan 8.290 nan 0.000 0.493 213 V N -2.612 117.363 119.914 0.100 0.000 2.769 213 V HA 0.871 4.991 4.120 0.001 0.000 0.312 213 V C -0.304 175.815 176.094 0.042 0.000 1.061 213 V CA -0.739 61.547 62.300 -0.025 0.000 0.931 213 V CB 1.709 33.380 31.823 -0.254 0.000 1.010 213 V HN 1.758 nan 8.190 nan 0.000 0.433 214 V N 3.797 123.701 119.914 -0.017 0.000 2.361 214 V HA 0.807 4.928 4.120 0.001 0.000 0.252 214 V C 0.475 176.552 176.094 -0.028 0.000 0.986 214 V CA 0.427 62.682 62.300 -0.075 0.000 1.033 214 V CB 0.096 31.784 31.823 -0.226 0.000 1.282 214 V HN 1.497 nan 8.190 nan 0.000 0.514 215 A N 2.536 125.343 122.820 -0.021 0.000 2.305 215 A HA 0.613 4.934 4.320 0.001 0.000 0.322 215 A C 1.362 178.950 177.584 0.007 0.000 1.187 215 A CA 0.240 52.270 52.037 -0.012 0.000 0.825 215 A CB 1.422 20.400 19.000 -0.038 0.000 1.164 215 A HN 1.244 nan 8.150 nan 0.000 0.498 216 S N 1.567 117.310 115.700 0.072 0.000 2.419 216 S HA -0.195 4.276 4.470 0.001 0.000 0.235 216 S C 1.685 176.251 174.600 -0.057 0.000 1.019 216 S CA 1.846 60.123 58.200 0.128 0.000 0.982 216 S CB -0.775 62.638 63.200 0.355 0.000 0.789 216 S HN 1.454 nan 8.310 nan 0.000 0.490 217 S N 1.812 117.377 115.700 -0.225 0.000 2.507 217 S HA 0.249 4.720 4.470 0.001 0.000 0.235 217 S C 1.896 176.110 174.600 -0.642 0.000 0.988 217 S CA 0.536 58.203 58.200 -0.888 0.000 0.944 217 S CB -0.724 62.158 63.200 -0.530 0.000 0.762 217 S HN 0.808 nan 8.310 nan 0.000 0.526 218 A N 2.839 125.494 122.820 -0.276 0.000 2.076 218 A HA -0.133 4.187 4.320 0.001 0.000 0.220 218 A C 2.186 179.693 177.584 -0.128 0.000 1.160 218 A CA 1.431 53.375 52.037 -0.155 0.000 0.653 218 A CB -0.680 18.279 19.000 -0.068 0.000 0.801 218 A HN 0.608 nan 8.150 nan 0.000 0.455 219 N N -1.058 117.577 118.700 -0.109 0.000 2.142 219 N HA -0.150 4.591 4.740 0.001 0.000 0.186 219 N C 1.561 177.192 175.510 0.201 0.000 1.023 219 N CA 2.081 55.202 53.050 0.118 0.000 0.852 219 N CB -0.297 38.306 38.487 0.193 0.000 0.998 219 N HN 0.867 nan 8.380 nan 0.000 0.424 220 Y N -1.709 118.654 120.300 0.105 0.000 2.483 220 Y HA 0.487 5.038 4.550 0.001 0.000 0.258 220 Y C 0.904 176.821 175.900 0.029 0.000 1.083 220 Y CA -0.159 57.997 58.100 0.093 0.000 1.283 220 Y CB 0.139 38.667 38.460 0.114 0.000 1.178 220 Y HN -0.203 nan 8.280 nan 0.000 0.515 221 L N 2.761 123.917 121.223 -0.112 0.000 2.861 221 L HA 0.342 4.682 4.340 0.001 0.000 0.290 221 L C -1.874 174.933 176.870 -0.104 0.000 1.346 221 L CA -1.308 53.470 54.840 -0.103 0.000 0.779 221 L CB 1.360 43.310 42.059 -0.182 0.000 1.143 221 L HN -0.108 nan 8.230 nan 0.000 0.548 222 P HA -0.219 nan 4.420 nan 0.000 0.218 222 P C 1.144 178.431 177.300 -0.022 0.000 1.148 222 P CA 1.360 64.432 63.100 -0.047 0.000 0.822 222 P CB 0.230 31.910 31.700 -0.033 0.000 0.784 223 E N 0.090 120.283 120.200 -0.012 0.000 2.204 223 E HA -0.153 4.198 4.350 0.001 0.000 0.194 223 E C 2.028 178.621 176.600 -0.011 0.000 0.989 223 E CA 0.773 57.169 56.400 -0.005 0.000 0.824 223 E CB -1.245 28.461 29.700 0.009 0.000 0.756 223 E HN 0.180 nan 8.360 nan 0.000 0.477 224 L N 1.230 122.439 121.223 -0.024 0.000 2.056 224 L HA -0.043 4.298 4.340 0.001 0.000 0.207 224 L C 2.425 179.299 176.870 0.006 0.000 1.078 224 L CA 1.352 56.178 54.840 -0.023 0.000 0.749 224 L CB -0.585 41.442 42.059 -0.053 0.000 0.901 224 L HN 0.083 nan 8.230 nan 0.000 0.433 225 L N -0.605 120.628 121.223 0.016 0.000 2.046 225 L HA -0.165 4.176 4.340 0.001 0.000 0.208 225 L C 2.643 179.573 176.870 0.098 0.000 1.077 225 L CA 1.216 56.113 54.840 0.095 0.000 0.747 225 L CB -1.138 40.978 42.059 0.095 0.000 0.896 225 L HN 0.365 nan 8.230 nan 0.000 0.432 226 A N 0.516 123.351 122.820 0.026 0.000 1.930 226 A HA -0.067 4.253 4.320 0.001 0.000 0.217 226 A C 2.421 179.975 177.584 -0.051 0.000 1.175 226 A CA 1.526 53.547 52.037 -0.028 0.000 0.627 226 A CB -1.087 17.896 19.000 -0.028 0.000 0.815 226 A HN 0.430 nan 8.150 nan 0.000 0.443 227 G N 0.172 108.956 108.800 -0.026 0.000 2.418 227 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 227 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 227 G C 1.513 176.393 174.900 -0.033 0.000 1.158 227 G CA 1.140 46.220 45.100 -0.033 0.000 0.771 227 G HN 0.477 nan 8.290 nan 0.000 0.545 228 I N 0.042 120.618 120.570 0.009 0.000 2.179 228 I HA -0.158 4.012 4.170 0.001 0.000 0.242 228 I C 2.825 178.958 176.117 0.027 0.000 1.088 228 I CA 1.306 62.641 61.300 0.059 0.000 1.357 228 I CB -0.249 37.860 38.000 0.182 0.000 1.051 228 I HN 0.114 nan 8.210 nan 0.000 0.409 229 R N 1.030 121.450 120.500 -0.134 0.000 2.083 229 R HA -0.226 4.115 4.340 0.001 0.000 0.237 229 R C 1.949 178.066 176.300 -0.306 0.000 1.137 229 R CA 2.246 57.995 56.100 -0.585 0.000 0.951 229 R CB -0.255 29.492 30.300 -0.923 0.000 0.851 229 R HN 0.296 nan 8.270 nan 0.000 0.434 230 D N 0.145 120.433 120.400 -0.186 0.000 2.116 230 D HA -0.187 4.453 4.640 0.001 0.000 0.193 230 D C 1.724 177.975 176.300 -0.083 0.000 0.998 230 D CA 1.800 55.728 54.000 -0.119 0.000 0.836 230 D CB -0.363 40.388 40.800 -0.082 0.000 0.951 230 D HN 0.445 nan 8.370 nan 0.000 0.449 231 A N 0.447 123.228 122.820 -0.064 0.000 1.930 231 A HA -0.093 4.227 4.320 0.001 0.000 0.217 231 A C 2.545 180.120 177.584 -0.014 0.000 1.175 231 A CA 1.025 53.036 52.037 -0.043 0.000 0.627 231 A CB -0.627 18.339 19.000 -0.056 0.000 0.815 231 A HN 0.145 nan 8.150 nan 0.000 0.443 232 V N -0.050 119.874 119.914 0.015 0.000 2.295 232 V HA -0.256 3.864 4.120 0.001 0.000 0.246 232 V C 3.053 179.155 176.094 0.013 0.000 1.049 232 V CA 1.946 64.290 62.300 0.072 0.000 1.024 232 V CB -1.211 30.707 31.823 0.158 0.000 0.648 232 V HN 0.600 nan 8.190 nan 0.000 0.447 233 A N -0.249 122.545 122.820 -0.043 0.000 1.972 233 A HA -0.086 4.234 4.320 0.001 0.000 0.219 233 A C 2.370 179.935 177.584 -0.031 0.000 1.169 233 A CA 2.079 54.086 52.037 -0.049 0.000 0.635 233 A CB -0.624 18.325 19.000 -0.086 0.000 0.810 233 A HN 0.565 nan 8.150 nan 0.000 0.446 234 A N -1.748 121.055 122.820 -0.029 0.000 1.832 234 A HA 0.360 4.681 4.320 0.001 0.000 0.214 234 A C 1.944 179.523 177.584 -0.009 0.000 1.204 234 A CA 2.062 54.086 52.037 -0.021 0.000 0.606 234 A CB -0.770 18.215 19.000 -0.025 0.000 0.849 234 A HN 1.783 nan 8.150 nan 0.000 0.445 235 G N -1.514 107.285 108.800 -0.001 0.000 2.276 235 G HA2 -0.081 3.880 3.960 0.001 0.000 0.177 235 G HA3 -0.081 3.880 3.960 0.001 0.000 0.177 235 G C -0.167 174.737 174.900 0.006 0.000 1.017 235 G CA 0.445 45.552 45.100 0.012 0.000 0.750 235 G HN 0.365 nan 8.290 nan 0.000 0.506 236 D N 1.809 122.203 120.400 -0.009 0.000 3.032 236 D HA 0.202 4.843 4.640 0.001 0.000 0.241 236 D C 2.248 178.526 176.300 -0.037 0.000 1.196 236 D CA -0.672 53.311 54.000 -0.027 0.000 0.927 236 D CB -0.387 40.389 40.800 -0.040 0.000 1.129 236 D HN 0.252 nan 8.370 nan 0.000 0.458 237 I N 0.332 120.906 120.570 0.008 0.000 2.290 237 I HA -0.285 3.885 4.170 0.001 0.000 0.253 237 I C 1.794 177.854 176.117 -0.096 0.000 1.112 237 I CA 1.293 62.624 61.300 0.052 0.000 1.377 237 I CB -0.455 37.621 38.000 0.127 0.000 1.060 237 I HN 0.233 nan 8.210 nan 0.000 0.428 238 E N -0.015 120.127 120.200 -0.096 0.000 2.216 238 E HA -0.136 4.215 4.350 0.001 0.000 0.192 238 E C 2.294 178.765 176.600 -0.215 0.000 0.988 238 E CA 0.392 56.699 56.400 -0.155 0.000 0.834 238 E CB -0.089 29.565 29.700 -0.076 0.000 0.772 238 E HN 0.346 nan 8.360 nan 0.000 0.479 239 R N 0.151 120.549 120.500 -0.171 0.000 2.093 239 R HA 0.032 4.372 4.340 0.001 0.000 0.224 239 R C 2.075 178.222 176.300 -0.254 0.000 1.101 239 R CA 1.108 57.106 56.100 -0.170 0.000 0.979 239 R CB -0.135 30.103 30.300 -0.104 0.000 0.877 239 R HN 0.158 nan 8.270 nan 0.000 0.441 240 A N 1.316 123.958 122.820 -0.296 0.000 1.883 240 A HA -0.211 4.109 4.320 0.001 0.000 0.217 240 A C 2.222 179.318 177.584 -0.813 0.000 1.186 240 A CA 1.628 53.429 52.037 -0.394 0.000 0.624 240 A CB -0.599 18.255 19.000 -0.244 0.000 0.822 240 A HN 0.416 nan 8.150 nan 0.000 0.444 241 R N -0.724 119.055 120.500 -1.201 0.000 2.092 241 R HA -0.092 4.249 4.340 0.001 0.000 0.231 241 R C 2.494 178.171 176.300 -1.038 0.000 1.119 241 R CA 1.534 56.759 56.100 -1.459 0.000 0.970 241 R CB -0.305 29.290 30.300 -1.176 0.000 0.864 241 R HN 0.508 nan 8.270 nan 0.000 0.440 242 S N 0.225 115.557 115.700 -0.613 0.000 2.368 242 S HA -0.072 4.399 4.470 0.001 0.000 0.225 242 S C 1.871 176.345 174.600 -0.210 0.000 1.030 242 S CA 1.046 59.049 58.200 -0.329 0.000 0.999 242 S CB -0.123 62.972 63.200 -0.174 0.000 0.844 242 S HN 0.347 nan 8.310 nan 0.000 0.459 243 L N 0.965 122.056 121.223 -0.220 0.000 2.056 243 L HA -0.078 4.262 4.340 0.001 0.000 0.207 243 L C 2.830 179.656 176.870 -0.074 0.000 1.078 243 L CA 1.518 56.291 54.840 -0.110 0.000 0.749 243 L CB -0.641 41.362 42.059 -0.094 0.000 0.901 243 L HN 0.365 nan 8.230 nan 0.000 0.433 244 Q N 0.179 119.887 119.800 -0.153 0.000 2.112 244 Q HA -0.234 4.106 4.340 0.001 0.000 0.206 244 Q C 2.011 178.094 176.000 0.139 0.000 0.987 244 Q CA 2.047 57.835 55.803 -0.025 0.000 0.858 244 Q CB -0.231 28.475 28.738 -0.053 0.000 0.905 244 Q HN 0.315 nan 8.270 nan 0.000 0.420 245 F N -0.097 119.842 119.950 -0.017 0.000 2.171 245 F HA -0.098 4.429 4.527 0.001 0.000 0.300 245 F C 1.999 177.807 175.800 0.014 0.000 1.090 245 F CA 0.599 58.602 58.000 0.006 0.000 1.293 245 F CB -0.847 38.149 39.000 -0.008 0.000 1.013 245 F HN 0.128 nan 8.300 nan 0.000 0.486 246 L N -0.847 120.486 121.223 0.184 0.000 2.017 246 L HA -0.233 4.108 4.340 0.001 0.000 0.208 246 L C 2.524 179.454 176.870 0.100 0.000 1.073 246 L CA 0.829 55.736 54.840 0.111 0.000 0.745 246 L CB -0.710 41.385 42.059 0.061 0.000 0.894 246 L HN 0.139 nan 8.230 nan 0.000 0.432 247 L N 0.117 121.395 121.223 0.092 0.000 2.043 247 L HA -0.281 4.060 4.340 0.001 0.000 0.212 247 L C 2.074 179.028 176.870 0.141 0.000 1.075 247 L CA 1.964 56.866 54.840 0.103 0.000 0.752 247 L CB -0.781 41.331 42.059 0.089 0.000 0.891 247 L HN 0.246 nan 8.230 nan 0.000 0.432 248 D N -0.395 120.100 120.400 0.158 0.000 2.144 248 D HA -0.192 4.448 4.640 0.001 0.000 0.199 248 D C 2.071 178.441 176.300 0.116 0.000 0.984 248 D CA 1.438 55.525 54.000 0.144 0.000 0.834 248 D CB -0.028 40.871 40.800 0.165 0.000 0.955 248 D HN 0.572 nan 8.370 nan 0.000 0.465 249 E N 0.186 120.450 120.200 0.108 0.000 2.077 249 E HA -0.106 4.244 4.350 0.001 0.000 0.193 249 E C 2.344 179.009 176.600 0.109 0.000 0.989 249 E CA 0.506 56.958 56.400 0.086 0.000 0.800 249 E CB -0.009 29.733 29.700 0.070 0.000 0.746 249 E HN 0.315 nan 8.360 nan 0.000 0.452 250 I N 0.619 121.267 120.570 0.129 0.000 2.252 250 I HA -0.231 3.940 4.170 0.001 0.000 0.245 250 I C 2.347 178.585 176.117 0.203 0.000 1.102 250 I CA 0.654 62.047 61.300 0.155 0.000 1.385 250 I CB -0.170 37.919 38.000 0.148 0.000 1.064 250 I HN -0.022 nan 8.210 nan 0.000 0.414 251 V N 0.703 120.753 119.914 0.226 0.000 2.295 251 V HA -0.293 3.827 4.120 0.001 0.000 0.246 251 V C 2.391 178.621 176.094 0.226 0.000 1.049 251 V CA 1.898 64.361 62.300 0.272 0.000 1.024 251 V CB -0.667 31.260 31.823 0.174 0.000 0.648 251 V HN 0.427 nan 8.190 nan 0.000 0.447 252 E N 0.098 120.398 120.200 0.166 0.000 2.114 252 E HA -0.248 4.103 4.350 0.001 0.000 0.199 252 E C 2.395 179.139 176.600 0.239 0.000 1.008 252 E CA 1.898 58.394 56.400 0.161 0.000 0.810 252 E CB -0.197 29.572 29.700 0.115 0.000 0.739 252 E HN 0.576 nan 8.360 nan 0.000 0.456 253 S N 0.124 115.976 115.700 0.253 0.000 2.371 253 S HA -0.067 4.404 4.470 0.001 0.000 0.224 253 S C 2.037 176.929 174.600 0.487 0.000 1.029 253 S CA 0.783 59.200 58.200 0.362 0.000 0.978 253 S CB -0.019 63.278 63.200 0.162 0.000 0.833 253 S HN 0.380 nan 8.310 nan 0.000 0.466 254 A N 1.929 124.975 122.820 0.376 0.000 1.930 254 A HA -0.053 4.267 4.320 0.001 0.000 0.217 254 A C 2.102 179.941 177.584 0.425 0.000 1.175 254 A CA 1.062 53.321 52.037 0.370 0.000 0.627 254 A CB -0.407 18.785 19.000 0.320 0.000 0.815 254 A HN 0.370 nan 8.150 nan 0.000 0.443 255 R N -1.682 119.076 120.500 0.431 0.000 2.120 255 R HA -0.163 4.178 4.340 0.001 0.000 0.234 255 R C 2.132 178.567 176.300 0.226 0.000 1.123 255 R CA 1.545 57.834 56.100 0.315 0.000 0.975 255 R CB -0.449 29.964 30.300 0.189 0.000 0.866 255 R HN 0.830 nan 8.270 nan 0.000 0.446 256 H N 1.078 120.245 119.070 0.161 0.000 2.423 256 H HA -0.048 4.509 4.556 0.001 0.000 0.297 256 H C 1.657 176.940 175.328 -0.074 0.000 1.075 256 H CA 1.706 57.781 56.048 0.044 0.000 1.342 256 H CB 0.099 29.907 29.762 0.075 0.000 1.395 256 H HN 0.297 nan 8.280 nan 0.000 0.530 257 I N -3.384 117.170 120.570 -0.027 0.000 3.956 257 I HA 0.425 4.596 4.170 0.001 0.000 0.333 257 I C 0.456 176.553 176.117 -0.033 0.000 1.302 257 I CA 0.270 61.490 61.300 -0.133 0.000 1.122 257 I CB 0.734 38.716 38.000 -0.030 0.000 1.013 257 I HN 0.315 nan 8.210 nan 0.000 0.405 258 G N 1.440 110.267 108.800 0.045 0.000 2.607 258 G HA2 -0.255 3.705 3.960 0.001 0.000 0.613 258 G HA3 -0.255 3.705 3.960 0.001 0.000 0.613 258 G C -0.206 174.783 174.900 0.148 0.000 1.099 258 G CA -0.178 44.972 45.100 0.082 0.000 1.280 258 G HN 0.287 nan 8.290 nan 0.000 0.573 259 Y N 1.437 121.796 120.300 0.098 0.000 2.151 259 Y HA -0.045 4.505 4.550 0.001 0.000 0.284 259 Y C 2.772 178.768 175.900 0.160 0.000 1.166 259 Y CA 3.367 61.548 58.100 0.135 0.000 1.163 259 Y CB -0.102 38.445 38.460 0.145 0.000 0.974 259 Y HN 0.861 nan 8.280 nan 0.000 0.511 260 A N -0.030 122.903 122.820 0.189 0.000 1.902 260 A HA -0.124 4.197 4.320 0.001 0.000 0.217 260 A C 2.395 180.078 177.584 0.165 0.000 1.181 260 A CA 1.989 54.128 52.037 0.170 0.000 0.623 260 A CB -1.424 17.687 19.000 0.186 0.000 0.818 260 A HN 0.556 nan 8.150 nan 0.000 0.443 261 A N -0.478 122.413 122.820 0.119 0.000 1.968 261 A HA 0.311 4.632 4.320 0.001 0.000 0.217 261 A C 2.417 180.078 177.584 0.128 0.000 1.169 261 A CA 1.600 53.705 52.037 0.114 0.000 0.638 261 A CB -0.811 18.207 19.000 0.030 0.000 0.812 261 A HN 1.002 nan 8.150 nan 0.000 0.446 262 A N -0.383 122.450 122.820 0.022 0.000 1.972 262 A HA 0.027 4.348 4.320 0.001 0.000 0.219 262 A C 2.131 179.640 177.584 -0.125 0.000 1.169 262 A CA 1.555 53.570 52.037 -0.036 0.000 0.635 262 A CB -0.814 18.163 19.000 -0.039 0.000 0.810 262 A HN 0.344 nan 8.150 nan 0.000 0.446 263 V N -1.230 118.549 119.914 -0.224 0.000 2.324 263 V HA -0.341 3.779 4.120 0.001 0.000 0.250 263 V C 2.323 178.383 176.094 -0.055 0.000 1.060 263 V CA 2.189 64.368 62.300 -0.203 0.000 1.042 263 V CB -1.080 30.643 31.823 -0.167 0.000 0.650 263 V HN 0.719 nan 8.190 nan 0.000 0.450 264 Y N 0.138 120.406 120.300 -0.054 0.000 2.181 264 Y HA -0.230 4.320 4.550 0.001 0.000 0.288 264 Y C 2.619 178.488 175.900 -0.053 0.000 1.146 264 Y CA 1.797 59.877 58.100 -0.034 0.000 1.164 264 Y CB -0.243 38.213 38.460 -0.007 0.000 0.982 264 Y HN 0.251 nan 8.280 nan 0.000 0.515 265 E N 0.676 120.943 120.200 0.112 0.000 2.072 265 E HA -0.148 4.202 4.350 0.001 0.000 0.191 265 E C 1.909 178.480 176.600 -0.047 0.000 0.985 265 E CA 1.136 57.548 56.400 0.020 0.000 0.801 265 E CB -0.482 29.228 29.700 0.016 0.000 0.750 265 E HN 0.447 nan 8.360 nan 0.000 0.452 266 L N -0.482 120.684 121.223 -0.095 0.000 2.079 266 L HA -0.183 4.157 4.340 0.001 0.000 0.210 266 L C 2.393 179.307 176.870 0.072 0.000 1.081 266 L CA 0.842 55.615 54.840 -0.112 0.000 0.752 266 L CB -0.542 41.154 42.059 -0.606 0.000 0.896 266 L HN 0.082 nan 8.230 nan 0.000 0.433 267 V N -0.035 119.911 119.914 0.053 0.000 2.287 267 V HA -0.277 3.844 4.120 0.001 0.000 0.248 267 V C 2.462 178.472 176.094 -0.141 0.000 1.053 267 V CA 1.924 64.239 62.300 0.026 0.000 1.027 267 V CB -0.514 31.259 31.823 -0.084 0.000 0.646 267 V HN 0.491 nan 8.190 nan 0.000 0.447 268 E N -0.060 120.061 120.200 -0.133 0.000 2.051 268 E HA -0.201 4.150 4.350 0.001 0.000 0.192 268 E C 2.217 178.717 176.600 -0.167 0.000 0.991 268 E CA 1.609 57.915 56.400 -0.156 0.000 0.799 268 E CB -0.265 29.391 29.700 -0.074 0.000 0.748 268 E HN 0.558 nan 8.360 nan 0.000 0.449 269 I N 0.200 120.651 120.570 -0.198 0.000 2.163 269 I HA -0.270 3.901 4.170 0.001 0.000 0.243 269 I C 2.030 177.887 176.117 -0.434 0.000 1.085 269 I CA 1.434 62.511 61.300 -0.373 0.000 1.347 269 I CB -0.202 37.451 38.000 -0.579 0.000 1.044 269 I HN 0.014 nan 8.210 nan 0.000 0.408 270 F N -0.376 119.542 119.950 -0.053 0.000 2.530 270 F HA 0.012 4.540 4.527 0.001 0.000 0.292 270 F C 2.403 178.185 175.800 -0.031 0.000 1.109 270 F CA 0.483 58.476 58.000 -0.010 0.000 1.450 270 F CB -0.133 38.905 39.000 0.064 0.000 1.114 270 F HN -0.015 nan 8.300 nan 0.000 0.560 271 Q N -0.398 119.417 119.800 0.025 0.000 2.378 271 Q HA 0.277 4.618 4.340 0.001 0.000 0.216 271 Q C 1.721 177.622 176.000 -0.164 0.000 0.892 271 Q CA 0.838 56.582 55.803 -0.097 0.000 0.931 271 Q CB 0.345 28.901 28.738 -0.303 0.000 1.086 271 Q HN 0.411 nan 8.270 nan 0.000 0.528 272 G N 1.613 110.300 108.800 -0.189 0.000 2.160 272 G HA2 -0.291 3.669 3.960 0.001 0.000 0.251 272 G HA3 -0.291 3.669 3.960 0.001 0.000 0.251 272 G C -0.220 174.692 174.900 0.020 0.000 1.008 272 G CA 0.963 46.022 45.100 -0.070 0.000 0.724 272 G HN 0.386 nan 8.290 nan 0.000 0.514 273 Y N -2.363 117.968 120.300 0.053 0.000 2.634 273 Y HA 0.814 5.364 4.550 0.001 0.000 0.340 273 Y C 0.055 175.983 175.900 0.047 0.000 1.058 273 Y CA -2.105 56.025 58.100 0.049 0.000 1.081 273 Y CB 0.864 39.359 38.460 0.059 0.000 1.295 273 Y HN 0.157 nan 8.280 nan 0.000 0.487 274 E N 0.561 120.947 120.200 0.309 0.000 2.324 274 E HA 0.425 4.775 4.350 0.001 0.000 0.271 274 E C -0.030 176.733 176.600 0.271 0.000 1.028 274 E CA 0.282 56.806 56.400 0.208 0.000 0.890 274 E CB 0.904 30.696 29.700 0.153 0.000 1.004 274 E HN 0.870 nan 8.360 nan 0.000 0.431 275 A N 4.076 127.004 122.820 0.181 0.000 2.348 275 A HA 0.395 4.716 4.320 0.001 0.000 0.224 275 A C 0.971 178.705 177.584 0.251 0.000 1.227 275 A CA 0.629 52.766 52.037 0.168 0.000 0.885 275 A CB -0.125 18.917 19.000 0.070 0.000 0.933 275 A HN 0.978 nan 8.150 nan 0.000 0.506 276 G N 0.363 109.293 108.800 0.217 0.000 2.645 276 G HA2 -0.120 3.840 3.960 0.001 0.000 0.239 276 G HA3 -0.120 3.840 3.960 0.001 0.000 0.239 276 G C -0.331 174.668 174.900 0.165 0.000 1.331 276 G CA 0.058 45.284 45.100 0.210 0.000 0.890 276 G HN 1.244 nan 8.290 nan 0.000 0.572 277 E N -0.708 119.515 120.200 0.039 0.000 2.446 277 E HA 0.733 5.084 4.350 0.001 0.000 0.276 277 E C -2.996 173.306 176.600 -0.497 0.000 0.969 277 E CA -2.078 54.081 56.400 -0.401 0.000 0.800 277 E CB 2.865 32.445 29.700 -0.199 0.000 1.341 277 E HN 0.522 nan 8.360 nan 0.000 0.460 278 P HA 0.223 nan 4.420 nan 0.000 0.289 278 P C -0.964 176.104 177.300 -0.387 0.000 1.299 278 P CA -0.582 62.311 63.100 -0.345 0.000 0.766 278 P CB 0.716 32.226 31.700 -0.317 0.000 1.226 279 R N -1.002 119.187 120.500 -0.518 0.000 2.686 279 R HA 0.584 4.925 4.340 0.001 0.000 0.286 279 R C -0.109 175.855 176.300 -0.559 0.000 0.969 279 R CA -0.767 54.929 56.100 -0.672 0.000 0.898 279 R CB 1.193 30.806 30.300 -1.144 0.000 1.183 279 R HN 0.630 nan 8.270 nan 0.000 0.456 280 G N 3.470 111.877 108.800 -0.655 0.000 2.313 280 G HA2 0.161 4.122 3.960 0.001 0.000 0.250 280 G HA3 0.161 4.122 3.960 0.001 0.000 0.250 280 G C -1.754 172.741 174.900 -0.676 0.000 1.281 280 G CA -0.890 43.523 45.100 -1.145 0.000 0.917 280 G HN 0.586 nan 8.290 nan 0.000 0.501 281 P HA 0.058 nan 4.420 nan 0.000 0.264 281 P C 0.493 177.445 177.300 -0.579 0.000 1.259 281 P CA -0.050 62.678 63.100 -0.620 0.000 0.841 281 P CB 0.629 32.210 31.700 -0.198 0.000 1.232 282 V N 1.881 121.517 119.914 -0.464 0.000 2.071 282 V HA 0.075 4.196 4.120 0.001 0.000 0.254 282 V C 0.099 176.000 176.094 -0.322 0.000 1.456 282 V CA -0.570 61.569 62.300 -0.267 0.000 1.383 282 V CB -2.274 29.475 31.823 -0.123 0.000 1.433 282 V HN -0.016 nan 8.190 nan 0.000 0.499 283 Y N 3.235 123.481 120.300 -0.090 0.000 2.511 283 Y HA 0.268 4.819 4.550 0.001 0.000 0.332 283 Y C -1.412 174.418 175.900 -0.115 0.000 1.177 283 Y CA -2.337 55.698 58.100 -0.109 0.000 1.422 283 Y CB -0.237 38.172 38.460 -0.085 0.000 1.271 283 Y HN 0.381 nan 8.280 nan 0.000 0.550 284 P HA -0.038 nan 4.420 nan 0.000 0.267 284 P C -0.327 176.969 177.300 -0.007 0.000 1.201 284 P CA -0.080 62.979 63.100 -0.069 0.000 0.775 284 P CB 0.522 32.172 31.700 -0.084 0.000 0.854 285 L N 1.918 123.133 121.223 -0.013 0.000 2.483 285 L HA 0.062 4.402 4.340 0.001 0.000 0.275 285 L C 1.056 177.929 176.870 0.005 0.000 1.220 285 L CA -0.002 54.844 54.840 0.010 0.000 0.833 285 L CB -0.145 41.931 42.059 0.029 0.000 1.102 285 L HN 0.508 nan 8.230 nan 0.000 0.490 286 D N 1.484 121.886 120.400 0.004 0.000 2.340 286 D HA 0.232 4.872 4.640 0.001 0.000 0.251 286 D C -2.096 174.212 176.300 0.013 0.000 1.080 286 D CA -2.184 51.815 54.000 -0.002 0.000 0.971 286 D CB 0.492 41.281 40.800 -0.017 0.000 1.137 286 D HN 0.103 nan 8.370 nan 0.000 0.475 287 P HA -0.216 nan 4.420 nan 0.000 0.217 287 P C 1.149 178.471 177.300 0.036 0.000 1.151 287 P CA 1.708 64.819 63.100 0.019 0.000 0.849 287 P CB 0.147 31.853 31.700 0.011 0.000 0.787 288 E N -0.163 120.059 120.200 0.036 0.000 2.106 288 E HA -0.212 4.138 4.350 0.001 0.000 0.192 288 E C 1.803 178.467 176.600 0.107 0.000 0.984 288 E CA 1.079 57.515 56.400 0.060 0.000 0.806 288 E CB -0.211 29.510 29.700 0.035 0.000 0.750 288 E HN 0.268 nan 8.360 nan 0.000 0.458 289 E N 0.303 120.551 120.200 0.081 0.000 2.106 289 E HA -0.149 4.201 4.350 0.001 0.000 0.192 289 E C 2.066 178.781 176.600 0.191 0.000 0.984 289 E CA 1.015 57.488 56.400 0.121 0.000 0.806 289 E CB 0.114 29.844 29.700 0.051 0.000 0.750 289 E HN 0.181 nan 8.360 nan 0.000 0.458 290 K N 0.559 121.028 120.400 0.114 0.000 2.057 290 K HA -0.120 4.201 4.320 0.001 0.000 0.207 290 K C 2.242 178.894 176.600 0.086 0.000 1.049 290 K CA 1.139 57.478 56.287 0.088 0.000 0.931 290 K CB -0.164 32.361 32.500 0.042 0.000 0.714 290 K HN 0.044 nan 8.250 nan 0.000 0.440 291 A N 0.955 123.829 122.820 0.091 0.000 1.902 291 A HA -0.198 4.122 4.320 0.001 0.000 0.217 291 A C 1.963 179.603 177.584 0.092 0.000 1.181 291 A CA 1.348 53.425 52.037 0.067 0.000 0.623 291 A CB -0.954 18.085 19.000 0.065 0.000 0.818 291 A HN 0.604 nan 8.150 nan 0.000 0.443 292 W N 0.175 121.476 121.300 0.002 0.000 2.338 292 W HA -0.168 4.492 4.660 0.001 0.000 0.304 292 W C 1.729 178.255 176.519 0.011 0.000 1.212 292 W CA 1.827 59.180 57.345 0.013 0.000 1.264 292 W CB -0.245 29.238 29.460 0.038 0.000 1.142 292 W HN 0.292 nan 8.180 nan 0.000 0.512 293 L N 1.476 122.839 121.223 0.234 0.000 2.046 293 L HA -0.115 4.226 4.340 0.001 0.000 0.208 293 L C 2.510 179.279 176.870 -0.168 0.000 1.077 293 L CA 1.977 56.839 54.840 0.037 0.000 0.747 293 L CB -1.030 41.134 42.059 0.175 0.000 0.896 293 L HN -0.044 nan 8.230 nan 0.000 0.432 294 R N -0.613 119.814 120.500 -0.123 0.000 2.083 294 R HA -0.148 4.192 4.340 0.001 0.000 0.237 294 R C 2.224 178.402 176.300 -0.202 0.000 1.137 294 R CA 1.420 57.422 56.100 -0.163 0.000 0.951 294 R CB -0.779 29.448 30.300 -0.122 0.000 0.851 294 R HN 0.504 nan 8.270 nan 0.000 0.434 295 A N 1.379 124.059 122.820 -0.232 0.000 1.898 295 A HA -0.072 4.248 4.320 0.001 0.000 0.216 295 A C 2.412 179.796 177.584 -0.335 0.000 1.181 295 A CA 1.553 53.438 52.037 -0.253 0.000 0.620 295 A CB -0.644 18.208 19.000 -0.248 0.000 0.819 295 A HN 0.395 nan 8.150 nan 0.000 0.442 296 A N -0.188 122.298 122.820 -0.557 0.000 1.978 296 A HA -0.018 4.302 4.320 0.001 0.000 0.220 296 A C 2.040 179.457 177.584 -0.278 0.000 1.170 296 A CA 2.127 53.813 52.037 -0.585 0.000 0.636 296 A CB -0.908 17.433 19.000 -1.097 0.000 0.810 296 A HN 1.223 nan 8.150 nan 0.000 0.448 297 V N -4.217 115.582 119.914 -0.192 0.000 3.621 297 V HA 0.540 4.661 4.120 0.001 0.000 0.285 297 V C 1.972 178.050 176.094 -0.026 0.000 1.346 297 V CA 0.653 62.931 62.300 -0.036 0.000 1.104 297 V CB -0.706 31.159 31.823 0.070 0.000 0.913 297 V HN 0.439 nan 8.190 nan 0.000 0.432 298 A N 1.527 124.290 122.820 -0.095 0.000 1.877 298 A HA -0.202 4.118 4.320 0.001 0.000 0.216 298 A C 2.272 179.842 177.584 -0.024 0.000 1.186 298 A CA 2.408 54.400 52.037 -0.076 0.000 0.620 298 A CB -0.494 18.448 19.000 -0.097 0.000 0.822 298 A HN 0.629 nan 8.150 nan 0.000 0.443 299 K N -0.341 120.044 120.400 -0.025 0.000 1.985 299 K HA -0.069 4.252 4.320 0.001 0.000 0.210 299 K C 2.187 178.807 176.600 0.033 0.000 1.047 299 K CA 1.446 57.732 56.287 -0.002 0.000 0.932 299 K CB -0.459 32.033 32.500 -0.013 0.000 0.716 299 K HN 0.310 nan 8.250 nan 0.000 0.439 300 A N 1.625 124.476 122.820 0.052 0.000 1.903 300 A HA -0.294 4.027 4.320 0.001 0.000 0.219 300 A C 2.123 179.788 177.584 0.135 0.000 1.191 300 A CA 2.267 54.358 52.037 0.091 0.000 0.638 300 A CB -0.761 18.307 19.000 0.113 0.000 0.823 300 A HN 0.494 nan 8.150 nan 0.000 0.451 301 K N 0.007 120.523 120.400 0.193 0.000 2.103 301 K HA -0.188 4.133 4.320 0.001 0.000 0.207 301 K C 2.319 179.001 176.600 0.135 0.000 1.048 301 K CA 1.924 58.368 56.287 0.262 0.000 0.930 301 K CB -0.204 32.387 32.500 0.151 0.000 0.716 301 K HN 0.674 nan 8.250 nan 0.000 0.444 302 S N 0.691 116.434 115.700 0.072 0.000 2.387 302 S HA -0.175 4.296 4.470 0.001 0.000 0.226 302 S C 1.742 176.369 174.600 0.045 0.000 1.026 302 S CA 0.934 59.161 58.200 0.044 0.000 0.972 302 S CB -0.359 62.853 63.200 0.019 0.000 0.814 302 S HN 0.516 nan 8.310 nan 0.000 0.477 303 Q N 0.643 120.472 119.800 0.048 0.000 2.482 303 Q HA 0.260 4.601 4.340 0.001 0.000 0.209 303 Q C 1.845 177.870 176.000 0.041 0.000 0.961 303 Q CA 0.217 56.044 55.803 0.039 0.000 0.945 303 Q CB -0.483 28.276 28.738 0.035 0.000 1.012 303 Q HN 0.485 nan 8.270 nan 0.000 0.515 304 L N 1.047 122.305 121.223 0.059 0.000 1.993 304 L HA -0.185 4.156 4.340 0.001 0.000 0.206 304 L C 2.058 178.951 176.870 0.038 0.000 1.074 304 L CA 1.876 56.748 54.840 0.054 0.000 0.746 304 L CB -0.345 41.767 42.059 0.087 0.000 0.896 304 L HN 0.404 nan 8.230 nan 0.000 0.435 305 R N -0.602 119.925 120.500 0.045 0.000 1.789 305 R HA -0.363 3.977 4.340 0.001 0.000 0.113 305 R C 0.649 176.965 176.300 0.027 0.000 0.946 305 R CA 1.646 57.766 56.100 0.033 0.000 1.115 305 R CB -1.781 28.532 30.300 0.021 0.000 0.510 305 R HN 0.212 nan 8.270 nan 0.000 0.457 306 L N 0.000 121.232 121.223 0.015 0.000 2.949 306 L HA 0.000 4.341 4.340 0.001 0.000 0.249 306 L CA 0.000 54.844 54.840 0.007 0.000 0.813 306 L CB 0.000 42.065 42.059 0.009 0.000 0.961 306 L HN 0.000 nan 8.230 nan 0.000 0.502