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 2r0v_1_A DATA FIRST_RESID 19 DATA SEQUENCE PKYLPGXHPK NQEKTPHVDY NAPLNPKSEL FLDDWHIPKF NRFISFTLDV DATA SEQUENCE LIDKYKDIFK DFIKLPSRKF HPQYYYKIQQ PMSINEIKSR DYEYEDGPSN DATA SEQUENCE FLLDVELLTK NCQAYNEYDS LIVKNSMQVV MLIEFEVLKA KNLKRNYLIN DATA SEQUENCE SEVKAKLLHY LNKLVDATEK KINQALLGAS SPKNLDDKVK LSEPFMELVD DATA SEQUENCE KDELPEYYEI VHSPMALSIV KQNLEIGQYS KIYDFIIDML LVFQNAHIFN DATA SEQUENCE DPSALIYKDA TTLTNYFNYL IQKEFFPELQ DLNERGEINL EFD 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.342 177.300 0.071 0.000 1.155 19 P CA 0.000 63.161 63.100 0.102 0.000 0.800 19 P CB 0.000 31.774 31.700 0.123 0.000 0.726 20 K N -0.151 120.288 120.400 0.066 0.000 2.186 20 K HA 0.027 4.349 4.320 0.003 0.000 0.202 20 K C 0.003 176.482 176.600 -0.203 0.000 1.052 20 K CA 1.210 57.450 56.287 -0.078 0.000 0.965 20 K CB -0.192 32.229 32.500 -0.131 0.000 0.746 20 K HN 0.515 nan 8.250 nan 0.000 0.457 21 Y N 2.185 122.507 120.300 0.037 0.000 2.595 21 Y HA 0.273 4.825 4.550 0.002 0.000 0.347 21 Y C 0.400 176.345 175.900 0.074 0.000 1.025 21 Y CA -0.608 57.510 58.100 0.030 0.000 1.295 21 Y CB 0.419 38.896 38.460 0.028 0.000 1.147 21 Y HN -0.152 nan 8.280 nan 0.000 0.515 22 L N 6.342 127.679 121.223 0.190 0.000 2.418 22 L HA 0.374 4.716 4.340 0.003 0.000 0.265 22 L C -1.776 175.252 176.870 0.262 0.000 1.143 22 L CA -1.937 53.025 54.840 0.204 0.000 0.809 22 L CB 0.653 42.818 42.059 0.177 0.000 1.124 22 L HN 0.390 nan 8.230 nan 0.000 0.456 23 P HA 0.383 nan 4.420 nan 0.000 0.282 23 P C -0.081 177.243 177.300 0.041 0.000 1.287 23 P CA 0.027 63.193 63.100 0.110 0.000 0.792 23 P CB 0.823 32.557 31.700 0.056 0.000 1.163 27 P HA 0.062 nan 4.420 nan 0.000 0.268 27 P C 0.965 178.161 177.300 -0.172 0.000 1.204 27 P CA -0.067 62.878 63.100 -0.259 0.000 0.768 27 P CB 1.499 33.047 31.700 -0.253 0.000 0.842 28 K N 1.810 122.071 120.400 -0.232 0.000 2.148 28 K HA -0.085 4.237 4.320 0.003 0.000 0.204 28 K C 0.239 176.770 176.600 -0.115 0.000 1.050 28 K CA 0.602 56.814 56.287 -0.125 0.000 0.942 28 K CB -0.399 32.036 32.500 -0.108 0.000 0.724 28 K HN 0.432 nan 8.250 nan 0.000 0.446 29 N N 2.322 120.921 118.700 -0.168 0.000 2.716 29 N HA -0.185 4.557 4.740 0.003 0.000 0.250 29 N C -0.709 174.763 175.510 -0.063 0.000 1.033 29 N CA 1.097 54.088 53.050 -0.100 0.000 0.727 29 N CB -1.358 37.094 38.487 -0.057 0.000 0.950 29 N HN 0.568 nan 8.380 nan 0.000 0.541 30 Q N -1.318 118.442 119.800 -0.068 0.000 2.221 30 Q HA 0.393 4.734 4.340 0.003 0.000 0.242 30 Q C 0.788 176.765 176.000 -0.038 0.000 0.940 30 Q CA -0.760 55.014 55.803 -0.048 0.000 0.896 30 Q CB 1.562 30.269 28.738 -0.051 0.000 1.226 30 Q HN -0.012 nan 8.270 nan 0.000 0.463 31 E N 1.237 121.418 120.200 -0.031 0.000 2.038 31 E HA -0.156 4.195 4.350 0.003 0.000 0.195 31 E C -0.038 176.547 176.600 -0.024 0.000 1.000 31 E CA 1.293 57.679 56.400 -0.023 0.000 0.803 31 E CB 0.222 29.910 29.700 -0.020 0.000 0.750 31 E HN 0.537 nan 8.360 nan 0.000 0.448 32 K N 1.732 122.109 120.400 -0.038 0.000 2.347 32 K HA 0.084 4.406 4.320 0.003 0.000 0.262 32 K C -0.699 175.850 176.600 -0.085 0.000 1.052 32 K CA -0.019 56.233 56.287 -0.058 0.000 0.946 32 K CB 0.967 33.427 32.500 -0.067 0.000 1.220 32 K HN -0.133 nan 8.250 nan 0.000 0.450 33 T N 4.686 119.195 114.554 -0.076 0.000 2.884 33 T HA 0.281 4.633 4.350 0.003 0.000 0.298 33 T C -2.099 172.507 174.700 -0.157 0.000 0.998 33 T CA -1.439 60.615 62.100 -0.077 0.000 1.124 33 T CB 0.646 69.503 68.868 -0.019 0.000 0.931 33 T HN 0.460 nan 8.240 nan 0.000 0.531 34 P HA 0.150 nan 4.420 nan 0.000 0.268 34 P C -0.512 176.709 177.300 -0.132 0.000 1.205 34 P CA -0.263 62.732 63.100 -0.176 0.000 0.771 34 P CB 0.304 31.960 31.700 -0.074 0.000 0.858 35 H N 0.837 119.914 119.070 0.012 0.000 2.803 35 H HA 0.135 4.692 4.556 0.002 0.000 0.330 35 H C 0.107 175.448 175.328 0.021 0.000 1.057 35 H CA -0.229 55.829 56.048 0.016 0.000 1.458 35 H CB 0.294 30.066 29.762 0.016 0.000 1.470 35 H HN 0.103 nan 8.280 nan 0.000 0.560 36 V N 4.104 124.110 119.914 0.154 0.000 2.385 36 V HA -0.048 4.074 4.120 0.003 0.000 0.269 36 V C 0.737 176.901 176.094 0.116 0.000 1.043 36 V CA -0.591 61.775 62.300 0.110 0.000 0.906 36 V CB 0.947 32.829 31.823 0.098 0.000 0.995 36 V HN 0.662 nan 8.190 nan 0.000 0.467 37 D N 3.609 124.063 120.400 0.090 0.000 2.402 37 D HA 0.025 4.666 4.640 0.003 0.000 0.235 37 D C 0.723 177.075 176.300 0.086 0.000 1.226 37 D CA -0.166 53.881 54.000 0.080 0.000 0.918 37 D CB 0.479 41.301 40.800 0.037 0.000 1.043 37 D HN 0.575 nan 8.370 nan 0.000 0.506 38 Y N 4.764 125.077 120.300 0.023 0.000 2.193 38 Y HA -0.227 4.325 4.550 0.003 0.000 0.285 38 Y C 1.461 177.374 175.900 0.023 0.000 1.166 38 Y CA 1.731 59.849 58.100 0.031 0.000 1.181 38 Y CB 0.104 38.591 38.460 0.044 0.000 0.976 38 Y HN 0.415 nan 8.280 nan 0.000 0.520 39 N N 0.336 119.015 118.700 -0.034 0.000 2.463 39 N HA 0.075 4.816 4.740 0.003 0.000 0.181 39 N C 0.150 175.552 175.510 -0.180 0.000 1.078 39 N CA 0.768 53.754 53.050 -0.108 0.000 0.902 39 N CB -0.115 38.398 38.487 0.043 0.000 0.970 39 N HN 0.250 nan 8.380 nan 0.000 0.451 40 A N 2.816 125.540 122.820 -0.159 0.000 2.350 40 A HA 0.396 4.717 4.320 0.003 0.000 0.293 40 A C -2.246 175.177 177.584 -0.268 0.000 1.231 40 A CA -1.194 50.734 52.037 -0.181 0.000 0.883 40 A CB 0.199 19.137 19.000 -0.103 0.000 1.133 40 A HN -0.052 nan 8.150 nan 0.000 0.533 41 P HA 0.130 nan 4.420 nan 0.000 0.271 41 P C 1.042 178.195 177.300 -0.246 0.000 1.218 41 P CA -0.384 62.403 63.100 -0.521 0.000 0.780 41 P CB 0.583 31.592 31.700 -1.152 0.000 0.901 42 L N 0.553 121.701 121.223 -0.126 0.000 2.043 42 L HA -0.181 4.160 4.340 0.003 0.000 0.212 42 L C 1.081 177.928 176.870 -0.038 0.000 1.075 42 L CA 1.742 56.550 54.840 -0.053 0.000 0.752 42 L CB -0.502 41.550 42.059 -0.012 0.000 0.891 42 L HN 0.498 nan 8.230 nan 0.000 0.432 43 N N -0.591 118.099 118.700 -0.018 0.000 2.682 43 N HA 0.169 4.911 4.740 0.003 0.000 0.252 43 N C -1.886 173.618 175.510 -0.010 0.000 1.081 43 N CA -2.019 51.038 53.050 0.012 0.000 0.844 43 N CB 1.125 39.656 38.487 0.074 0.000 1.167 43 N HN -0.196 nan 8.380 nan 0.000 0.523 44 P HA -0.087 nan 4.420 nan 0.000 0.225 44 P C 0.514 177.817 177.300 0.004 0.000 1.148 44 P CA 0.850 63.874 63.100 -0.126 0.000 0.779 44 P CB 0.461 32.093 31.700 -0.113 0.000 0.780 45 K N -0.161 120.267 120.400 0.047 0.000 2.404 45 K HA 0.121 4.442 4.320 0.003 0.000 0.194 45 K C 0.776 177.450 176.600 0.122 0.000 1.023 45 K CA -0.111 56.223 56.287 0.079 0.000 1.094 45 K CB -0.525 32.012 32.500 0.062 0.000 0.841 45 K HN 0.054 nan 8.250 nan 0.000 0.523 46 S N 1.589 117.393 115.700 0.174 0.000 2.549 46 S HA -0.037 4.434 4.470 0.003 0.000 0.286 46 S C 1.355 176.070 174.600 0.192 0.000 1.314 46 S CA -0.126 58.193 58.200 0.199 0.000 1.062 46 S CB 0.732 64.098 63.200 0.276 0.000 0.865 46 S HN 0.417 nan 8.310 nan 0.000 0.498 47 E N 4.484 124.756 120.200 0.120 0.000 2.267 47 E HA -0.172 4.179 4.350 0.003 0.000 0.197 47 E C 1.496 178.144 176.600 0.080 0.000 0.998 47 E CA 1.118 57.565 56.400 0.079 0.000 0.830 47 E CB -0.396 29.315 29.700 0.018 0.000 0.751 47 E HN 0.780 nan 8.360 nan 0.000 0.491 48 L N -0.593 120.669 121.223 0.065 0.000 2.275 48 L HA -0.056 4.286 4.340 0.003 0.000 0.215 48 L C 1.595 178.489 176.870 0.039 0.000 1.119 48 L CA 0.836 55.697 54.840 0.036 0.000 0.790 48 L CB -0.164 41.843 42.059 -0.086 0.000 0.919 48 L HN 0.135 nan 8.230 nan 0.000 0.443 49 F N -1.411 118.647 119.950 0.179 0.000 2.678 49 F HA 0.110 4.639 4.527 0.003 0.000 0.291 49 F C 1.881 177.724 175.800 0.071 0.000 1.123 49 F CA 0.351 58.415 58.000 0.106 0.000 1.395 49 F CB 0.167 39.202 39.000 0.058 0.000 1.121 49 F HN -0.145 nan 8.300 nan 0.000 0.592 50 L N -1.081 120.284 121.223 0.238 0.000 2.463 50 L HA 0.122 4.463 4.340 0.003 0.000 0.219 50 L C -0.249 176.685 176.870 0.108 0.000 1.088 50 L CA 0.219 55.148 54.840 0.148 0.000 0.849 50 L CB -0.110 42.020 42.059 0.120 0.000 1.012 50 L HN -0.171 nan 8.230 nan 0.000 0.468 51 D N 0.290 120.772 120.400 0.136 0.000 2.210 51 D HA 0.131 4.772 4.640 0.003 0.000 0.249 51 D C -0.545 175.833 176.300 0.130 0.000 1.062 51 D CA -0.219 53.859 54.000 0.129 0.000 0.891 51 D CB 1.504 42.377 40.800 0.121 0.000 1.186 51 D HN -0.170 nan 8.370 nan 0.000 0.432 52 D N 2.631 123.054 120.400 0.040 0.000 2.365 52 D HA 0.143 4.785 4.640 0.003 0.000 0.237 52 D C -0.723 175.555 176.300 -0.036 0.000 1.190 52 D CA -0.536 53.420 54.000 -0.073 0.000 0.867 52 D CB 0.206 40.993 40.800 -0.020 0.000 1.050 52 D HN 0.294 nan 8.370 nan 0.000 0.491 53 W N 3.066 124.166 121.300 -0.334 0.000 3.032 53 W HA 0.538 5.199 4.660 0.002 0.000 0.335 53 W C -1.502 174.622 176.519 -0.660 0.000 1.154 53 W CA -0.896 56.238 57.345 -0.351 0.000 1.204 53 W CB 0.394 29.654 29.460 -0.334 0.000 1.416 53 W HN 0.251 nan 8.180 nan 0.000 0.521 54 H N 1.770 120.750 119.070 -0.151 0.000 2.806 54 H HA 0.515 5.072 4.556 0.002 0.000 0.367 54 H C -0.596 174.629 175.328 -0.172 0.000 1.136 54 H CA -0.756 55.087 56.048 -0.341 0.000 1.178 54 H CB 2.825 32.384 29.762 -0.339 0.000 1.718 54 H HN 0.307 nan 8.280 nan 0.000 0.540 55 I N 4.063 124.526 120.570 -0.178 0.000 2.331 55 I HA 0.258 4.430 4.170 0.003 0.000 0.292 55 I C -2.108 173.983 176.117 -0.044 0.000 0.998 55 I CA -1.984 59.231 61.300 -0.142 0.000 1.267 55 I CB 1.298 39.137 38.000 -0.268 0.000 1.386 55 I HN 0.361 nan 8.210 nan 0.000 0.476 56 P HA 0.047 nan 4.420 nan 0.000 0.268 56 P C -0.602 176.739 177.300 0.068 0.000 1.205 56 P CA -0.232 62.875 63.100 0.011 0.000 0.771 56 P CB 0.329 32.023 31.700 -0.010 0.000 0.858 57 K N 1.282 121.737 120.400 0.092 0.000 3.150 57 K HA -0.204 4.117 4.320 0.003 0.000 0.267 57 K C 0.553 177.285 176.600 0.220 0.000 1.028 57 K CA 0.257 56.618 56.287 0.124 0.000 0.753 57 K CB -2.170 30.380 32.500 0.084 0.000 1.288 57 K HN 0.449 nan 8.250 nan 0.000 0.473 58 F N 1.914 121.892 119.950 0.048 0.000 2.126 58 F HA -0.194 4.336 4.527 0.004 0.000 0.299 58 F C 1.785 177.651 175.800 0.110 0.000 1.096 58 F CA 1.818 59.852 58.000 0.056 0.000 1.255 58 F CB -0.110 38.887 39.000 -0.006 0.000 0.997 58 F HN 0.231 nan 8.300 nan 0.000 0.479 59 N N 0.424 119.180 118.700 0.094 0.000 2.149 59 N HA -0.176 4.566 4.740 0.003 0.000 0.188 59 N C 2.060 177.584 175.510 0.023 0.000 1.019 59 N CA 1.319 54.376 53.050 0.012 0.000 0.857 59 N CB -0.480 38.053 38.487 0.076 0.000 0.997 59 N HN 0.370 nan 8.380 nan 0.000 0.426 60 R N -0.396 120.153 120.500 0.082 0.000 2.090 60 R HA -0.025 4.317 4.340 0.003 0.000 0.228 60 R C 2.040 178.405 176.300 0.109 0.000 1.110 60 R CA 0.689 56.839 56.100 0.083 0.000 0.973 60 R CB -0.419 29.925 30.300 0.074 0.000 0.869 60 R HN 0.228 nan 8.270 nan 0.000 0.440 61 F N 1.470 121.428 119.950 0.013 0.000 2.171 61 F HA -0.169 4.360 4.527 0.003 0.000 0.300 61 F C 1.884 177.678 175.800 -0.010 0.000 1.090 61 F CA 1.373 59.401 58.000 0.047 0.000 1.293 61 F CB -0.096 38.973 39.000 0.115 0.000 1.013 61 F HN -0.113 nan 8.300 nan 0.000 0.486 62 I N -0.726 119.741 120.570 -0.171 0.000 2.202 62 I HA -0.290 3.881 4.170 0.003 0.000 0.242 62 I C 2.518 178.537 176.117 -0.164 0.000 1.091 62 I CA 1.455 62.551 61.300 -0.340 0.000 1.368 62 I CB -0.664 37.015 38.000 -0.535 0.000 1.058 62 I HN 0.065 nan 8.210 nan 0.000 0.410 63 S N 0.286 115.946 115.700 -0.066 0.000 2.371 63 S HA -0.138 4.334 4.470 0.003 0.000 0.224 63 S C 1.847 176.431 174.600 -0.027 0.000 1.029 63 S CA 1.036 59.227 58.200 -0.015 0.000 0.978 63 S CB -0.333 62.883 63.200 0.027 0.000 0.833 63 S HN 0.388 nan 8.310 nan 0.000 0.466 64 F N 2.620 122.475 119.950 -0.158 0.000 2.069 64 F HA -0.185 4.343 4.527 0.001 0.000 0.298 64 F C 2.438 178.102 175.800 -0.227 0.000 1.113 64 F CA 1.857 59.755 58.000 -0.169 0.000 1.214 64 F CB -0.983 37.919 39.000 -0.163 0.000 0.978 64 F HN 0.107 nan 8.300 nan 0.000 0.474 65 T N 1.578 115.944 114.554 -0.314 0.000 2.708 65 T HA -0.159 4.192 4.350 0.003 0.000 0.266 65 T C 2.163 176.689 174.700 -0.291 0.000 1.037 65 T CA 1.744 63.604 62.100 -0.400 0.000 1.146 65 T CB -0.558 67.980 68.868 -0.549 0.000 0.865 65 T HN 0.238 nan 8.240 nan 0.000 0.435 66 L N 0.813 121.919 121.223 -0.195 0.000 2.083 66 L HA -0.110 4.232 4.340 0.003 0.000 0.209 66 L C 2.416 179.152 176.870 -0.222 0.000 1.083 66 L CA 1.094 55.852 54.840 -0.137 0.000 0.752 66 L CB -0.587 41.468 42.059 -0.008 0.000 0.899 66 L HN 0.170 nan 8.230 nan 0.000 0.433 67 D N -0.289 119.973 120.400 -0.229 0.000 2.097 67 D HA -0.140 4.502 4.640 0.003 0.000 0.197 67 D C 2.357 178.476 176.300 -0.302 0.000 0.984 67 D CA 1.014 54.874 54.000 -0.233 0.000 0.826 67 D CB -0.287 40.395 40.800 -0.197 0.000 0.973 67 D HN 0.044 nan 8.370 nan 0.000 0.460 68 V N 1.088 120.752 119.914 -0.416 0.000 2.287 68 V HA -0.235 3.886 4.120 0.003 0.000 0.248 68 V C 2.634 178.555 176.094 -0.288 0.000 1.053 68 V CA 1.283 63.351 62.300 -0.388 0.000 1.027 68 V CB -0.530 30.983 31.823 -0.516 0.000 0.646 68 V HN 0.206 nan 8.190 nan 0.000 0.447 69 L N -0.839 120.201 121.223 -0.304 0.000 2.046 69 L HA -0.183 4.158 4.340 0.003 0.000 0.208 69 L C 2.354 178.880 176.870 -0.574 0.000 1.077 69 L CA 1.638 56.281 54.840 -0.330 0.000 0.747 69 L CB -0.491 41.300 42.059 -0.447 0.000 0.896 69 L HN 0.275 nan 8.230 nan 0.000 0.432 70 I N -0.317 119.886 120.570 -0.613 0.000 2.226 70 I HA -0.285 3.887 4.170 0.003 0.000 0.245 70 I C 2.131 178.131 176.117 -0.195 0.000 1.100 70 I CA 1.135 62.193 61.300 -0.403 0.000 1.374 70 I CB -0.388 37.478 38.000 -0.223 0.000 1.057 70 I HN 0.271 nan 8.210 nan 0.000 0.413 71 D N 0.893 121.174 120.400 -0.198 0.000 2.097 71 D HA -0.213 4.428 4.640 0.003 0.000 0.195 71 D C 2.124 178.319 176.300 -0.175 0.000 0.989 71 D CA 1.395 55.301 54.000 -0.156 0.000 0.827 71 D CB -0.157 40.547 40.800 -0.160 0.000 0.966 71 D HN 0.137 nan 8.370 nan 0.000 0.456 72 K N -0.700 119.547 120.400 -0.256 0.000 2.155 72 K HA -0.077 4.245 4.320 0.003 0.000 0.203 72 K C 0.269 176.533 176.600 -0.559 0.000 1.052 72 K CA 0.801 56.822 56.287 -0.443 0.000 0.948 72 K CB 0.076 32.219 32.500 -0.595 0.000 0.728 72 K HN 0.171 nan 8.250 nan 0.000 0.448 73 Y N -0.046 120.231 120.300 -0.038 0.000 2.516 73 Y HA 0.301 4.852 4.550 0.002 0.000 0.341 73 Y C 0.565 176.534 175.900 0.115 0.000 0.912 73 Y CA -0.734 57.411 58.100 0.076 0.000 1.167 73 Y CB 0.669 39.274 38.460 0.242 0.000 1.195 73 Y HN -0.161 nan 8.280 nan 0.000 0.610 74 K N 0.268 120.738 120.400 0.116 0.000 2.044 74 K HA -0.194 4.128 4.320 0.003 0.000 0.210 74 K C 0.839 177.516 176.600 0.128 0.000 1.049 74 K CA 2.021 58.367 56.287 0.099 0.000 0.927 74 K CB 0.089 32.605 32.500 0.028 0.000 0.713 74 K HN 0.437 nan 8.250 nan 0.000 0.443 75 D N 0.339 120.788 120.400 0.083 0.000 2.348 75 D HA -0.040 4.601 4.640 0.003 0.000 0.211 75 D C 1.728 178.032 176.300 0.007 0.000 0.998 75 D CA 0.555 54.574 54.000 0.032 0.000 0.873 75 D CB 0.187 40.983 40.800 -0.007 0.000 0.925 75 D HN 0.371 nan 8.370 nan 0.000 0.524 76 I N -2.482 118.113 120.570 0.042 0.000 2.584 76 I HA -0.056 4.116 4.170 0.003 0.000 0.255 76 I C 1.522 177.730 176.117 0.151 0.000 1.145 76 I CA 0.821 62.142 61.300 0.035 0.000 1.462 76 I CB -0.380 37.540 38.000 -0.133 0.000 1.102 76 I HN -0.278 nan 8.210 nan 0.000 0.433 77 F N 2.645 122.679 119.950 0.141 0.000 2.615 77 F HA 0.057 4.585 4.527 0.003 0.000 0.297 77 F C 2.588 178.511 175.800 0.205 0.000 1.124 77 F CA 1.049 59.173 58.000 0.207 0.000 1.451 77 F CB -0.181 38.893 39.000 0.124 0.000 1.103 77 F HN 0.142 nan 8.300 nan 0.000 0.569 78 K N -0.084 120.447 120.400 0.218 0.000 2.148 78 K HA -0.146 4.175 4.320 0.003 0.000 0.204 78 K C 0.634 177.182 176.600 -0.086 0.000 1.050 78 K CA 1.822 58.152 56.287 0.072 0.000 0.942 78 K CB -0.412 32.106 32.500 0.029 0.000 0.724 78 K HN 0.081 nan 8.250 nan 0.000 0.446 79 D N -0.002 120.216 120.400 -0.303 0.000 2.363 79 D HA -0.011 4.630 4.640 0.003 0.000 0.226 79 D C 0.282 176.062 176.300 -0.867 0.000 1.020 79 D CA 0.587 54.193 54.000 -0.657 0.000 0.892 79 D CB -0.002 40.255 40.800 -0.906 0.000 0.900 79 D HN 0.316 nan 8.370 nan 0.000 0.531 80 F N -0.972 118.963 119.950 -0.025 0.000 2.746 80 F HA 0.333 4.861 4.527 0.002 0.000 0.320 80 F C 1.789 177.609 175.800 0.032 0.000 1.097 80 F CA -0.416 57.570 58.000 -0.022 0.000 1.195 80 F CB 0.122 39.084 39.000 -0.064 0.000 1.056 80 F HN -0.132 nan 8.300 nan 0.000 0.562 81 I N 0.091 120.748 120.570 0.145 0.000 2.193 81 I HA -0.141 4.031 4.170 0.003 0.000 0.240 81 I C 1.001 177.168 176.117 0.083 0.000 1.084 81 I CA 1.357 62.735 61.300 0.130 0.000 1.365 81 I CB -0.102 37.957 38.000 0.098 0.000 1.064 81 I HN -0.086 nan 8.210 nan 0.000 0.410 82 K N 0.721 121.142 120.400 0.035 0.000 2.106 82 K HA 0.491 4.812 4.320 0.003 0.000 0.246 82 K C -0.566 176.042 176.600 0.014 0.000 0.987 82 K CA -0.783 55.521 56.287 0.029 0.000 0.904 82 K CB 1.389 33.896 32.500 0.013 0.000 1.071 82 K HN -0.002 nan 8.250 nan 0.000 0.453 83 L N 2.442 123.689 121.223 0.041 0.000 2.483 83 L HA 0.114 4.456 4.340 0.003 0.000 0.276 83 L C -1.945 174.908 176.870 -0.029 0.000 1.213 83 L CA -1.725 53.141 54.840 0.043 0.000 0.843 83 L CB -0.138 42.016 42.059 0.158 0.000 1.107 83 L HN 0.336 nan 8.230 nan 0.000 0.487 84 P HA -0.047 nan 4.420 nan 0.000 0.266 84 P C -0.486 176.832 177.300 0.029 0.000 1.195 84 P CA -0.010 62.908 63.100 -0.304 0.000 0.768 84 P CB 0.564 31.678 31.700 -0.976 0.000 0.838 85 S N 2.347 118.114 115.700 0.113 0.000 2.498 85 S HA 0.013 4.484 4.470 0.003 0.000 0.281 85 S C 1.441 176.226 174.600 0.308 0.000 1.265 85 S CA -0.340 57.994 58.200 0.224 0.000 1.071 85 S CB -0.167 63.211 63.200 0.296 0.000 0.894 85 S HN 0.434 nan 8.310 nan 0.000 0.491 86 R N 4.451 125.102 120.500 0.252 0.000 2.148 86 R HA -0.036 4.305 4.340 0.003 0.000 0.227 86 R C 2.146 178.526 176.300 0.134 0.000 1.103 86 R CA 1.761 57.994 56.100 0.222 0.000 0.983 86 R CB -0.186 30.083 30.300 -0.052 0.000 0.874 86 R HN 0.740 nan 8.270 nan 0.000 0.451 87 K N -0.491 119.955 120.400 0.076 0.000 2.026 87 K HA -0.137 4.185 4.320 0.003 0.000 0.208 87 K C 1.300 177.784 176.600 -0.194 0.000 1.048 87 K CA 1.700 57.944 56.287 -0.073 0.000 0.929 87 K CB -0.097 32.328 32.500 -0.125 0.000 0.713 87 K HN 0.193 nan 8.250 nan 0.000 0.439 88 F N -0.653 119.260 119.950 -0.062 0.000 2.530 88 F HA 0.073 4.601 4.527 0.001 0.000 0.292 88 F C 0.854 176.385 175.800 -0.448 0.000 1.109 88 F CA 0.365 58.212 58.000 -0.255 0.000 1.450 88 F CB 0.450 39.254 39.000 -0.326 0.000 1.114 88 F HN 0.062 nan 8.300 nan 0.000 0.560 89 H N 0.175 119.396 119.070 0.251 0.000 2.439 89 H HA 0.205 4.763 4.556 0.002 0.000 0.230 89 H C -1.933 173.557 175.328 0.269 0.000 1.420 89 H CA -1.453 54.730 56.048 0.224 0.000 1.305 89 H CB 0.124 29.972 29.762 0.144 0.000 1.667 89 H HN 0.044 nan 8.280 nan 0.000 0.515 90 P HA -0.195 nan 4.420 nan 0.000 0.218 90 P C 1.493 179.082 177.300 0.481 0.000 1.148 90 P CA 1.155 64.472 63.100 0.361 0.000 0.822 90 P CB 0.371 32.219 31.700 0.248 0.000 0.784 91 Q N -1.299 118.764 119.800 0.437 0.000 2.488 91 Q HA -0.158 4.184 4.340 0.003 0.000 0.211 91 Q C 1.929 178.170 176.000 0.403 0.000 0.967 91 Q CA 0.723 56.810 55.803 0.473 0.000 0.926 91 Q CB -1.443 27.487 28.738 0.319 0.000 0.992 91 Q HN 0.284 nan 8.270 nan 0.000 0.506 92 Y N 1.236 121.582 120.300 0.078 0.000 2.165 92 Y HA -0.272 4.280 4.550 0.003 0.000 0.286 92 Y C 1.226 176.900 175.900 -0.376 0.000 1.155 92 Y CA 1.636 59.463 58.100 -0.455 0.000 1.164 92 Y CB -0.279 37.699 38.460 -0.805 0.000 0.978 92 Y HN 0.038 nan 8.280 nan 0.000 0.513 93 Y N -2.485 117.874 120.300 0.098 0.000 2.561 93 Y HA -0.116 4.437 4.550 0.004 0.000 0.291 93 Y C 1.361 177.161 175.900 -0.167 0.000 1.141 93 Y CA 0.701 58.772 58.100 -0.048 0.000 1.303 93 Y CB -0.357 38.069 38.460 -0.055 0.000 1.015 93 Y HN 0.160 nan 8.280 nan 0.000 0.547 94 Y N -0.699 119.662 120.300 0.102 0.000 2.448 94 Y HA 0.009 4.561 4.550 0.004 0.000 0.289 94 Y C 1.849 177.761 175.900 0.020 0.000 1.114 94 Y CA 0.759 58.903 58.100 0.072 0.000 1.235 94 Y CB 0.151 38.665 38.460 0.090 0.000 1.045 94 Y HN -0.081 nan 8.280 nan 0.000 0.554 95 K N -0.690 119.772 120.400 0.103 0.000 2.335 95 K HA 0.174 4.496 4.320 0.003 0.000 0.195 95 K C -0.306 176.239 176.600 -0.091 0.000 1.058 95 K CA 0.296 56.610 56.287 0.046 0.000 0.988 95 K CB 0.712 33.293 32.500 0.136 0.000 0.880 95 K HN -0.026 nan 8.250 nan 0.000 0.513 96 I N 2.253 122.640 120.570 -0.306 0.000 2.330 96 I HA 0.118 4.289 4.170 0.003 0.000 0.289 96 I C 1.111 177.128 176.117 -0.165 0.000 1.001 96 I CA 0.051 61.142 61.300 -0.349 0.000 1.193 96 I CB 1.367 38.875 38.000 -0.820 0.000 1.345 96 I HN 0.132 nan 8.210 nan 0.000 0.461 97 Q N 4.031 123.798 119.800 -0.055 0.000 2.046 97 Q HA -0.077 4.265 4.340 0.003 0.000 0.200 97 Q C 0.027 176.029 176.000 0.004 0.000 0.975 97 Q CA 1.350 57.149 55.803 -0.006 0.000 0.836 97 Q CB 0.299 29.049 28.738 0.021 0.000 0.896 97 Q HN 0.620 nan 8.270 nan 0.000 0.428 98 Q N 0.686 120.495 119.800 0.014 0.000 2.788 98 Q HA 0.320 4.662 4.340 0.003 0.000 0.261 98 Q C -2.436 173.611 176.000 0.078 0.000 1.029 98 Q CA -1.779 54.047 55.803 0.037 0.000 0.848 98 Q CB 1.487 30.237 28.738 0.020 0.000 1.185 98 Q HN 0.069 nan 8.270 nan 0.000 0.482 99 P HA 0.064 nan 4.420 nan 0.000 0.269 99 P C -0.717 176.687 177.300 0.173 0.000 1.209 99 P CA -0.097 63.115 63.100 0.187 0.000 0.776 99 P CB 0.538 32.413 31.700 0.292 0.000 0.876 100 M N 2.194 121.900 119.600 0.176 0.000 2.484 100 M HA 0.558 5.040 4.480 0.003 0.000 0.289 100 M C -1.103 175.286 176.300 0.148 0.000 1.206 100 M CA -0.262 55.131 55.300 0.155 0.000 0.892 100 M CB 1.919 34.609 32.600 0.151 0.000 1.712 100 M HN 0.441 nan 8.290 nan 0.000 0.462 101 S N 2.487 118.272 115.700 0.141 0.000 2.651 101 S HA 0.633 5.104 4.470 0.003 0.000 0.279 101 S C 0.580 175.268 174.600 0.148 0.000 1.148 101 S CA -0.867 57.419 58.200 0.143 0.000 0.837 101 S CB 0.816 64.086 63.200 0.117 0.000 1.138 101 S HN 0.725 nan 8.310 nan 0.000 0.478 102 I N 1.480 122.148 120.570 0.162 0.000 2.315 102 I HA -0.151 4.020 4.170 0.003 0.000 0.248 102 I C 2.363 178.567 176.117 0.144 0.000 1.117 102 I CA 1.209 62.609 61.300 0.167 0.000 1.404 102 I CB -0.553 37.572 38.000 0.208 0.000 1.071 102 I HN 0.722 nan 8.210 nan 0.000 0.419 103 N N 0.186 118.959 118.700 0.121 0.000 2.104 103 N HA -0.271 4.471 4.740 0.003 0.000 0.190 103 N C 1.816 177.392 175.510 0.110 0.000 1.024 103 N CA 1.290 54.400 53.050 0.100 0.000 0.853 103 N CB -0.056 38.477 38.487 0.077 0.000 1.008 103 N HN 0.344 nan 8.380 nan 0.000 0.424 104 E N 1.478 121.751 120.200 0.121 0.000 2.051 104 E HA -0.119 4.233 4.350 0.003 0.000 0.192 104 E C 1.813 178.519 176.600 0.176 0.000 0.991 104 E CA 0.996 57.474 56.400 0.128 0.000 0.799 104 E CB -0.137 29.639 29.700 0.128 0.000 0.748 104 E HN 0.309 nan 8.360 nan 0.000 0.449 105 I N 0.544 121.247 120.570 0.221 0.000 2.264 105 I HA -0.281 3.890 4.170 0.003 0.000 0.248 105 I C 2.303 178.640 176.117 0.366 0.000 1.111 105 I CA 1.405 62.912 61.300 0.345 0.000 1.382 105 I CB -0.215 37.947 38.000 0.269 0.000 1.060 105 I HN 0.086 nan 8.210 nan 0.000 0.418 106 K N 0.351 120.888 120.400 0.229 0.000 2.211 106 K HA -0.094 4.227 4.320 0.003 0.000 0.203 106 K C 2.060 178.741 176.600 0.136 0.000 1.050 106 K CA 1.522 57.910 56.287 0.169 0.000 0.945 106 K CB -0.111 32.455 32.500 0.110 0.000 0.732 106 K HN 0.368 nan 8.250 nan 0.000 0.451 107 S N 0.271 116.045 115.700 0.123 0.000 2.603 107 S HA 0.076 4.548 4.470 0.003 0.000 0.220 107 S C 0.629 175.258 174.600 0.050 0.000 0.967 107 S CA -0.281 57.965 58.200 0.077 0.000 0.920 107 S CB 0.121 63.359 63.200 0.063 0.000 0.773 107 S HN 0.076 nan 8.310 nan 0.000 0.529 108 R N 0.952 121.487 120.500 0.059 0.000 2.643 108 R HA 0.465 4.806 4.340 0.003 0.000 0.272 108 R C -1.256 174.919 176.300 -0.208 0.000 0.995 108 R CA -0.708 55.323 56.100 -0.115 0.000 1.032 108 R CB 0.595 30.743 30.300 -0.254 0.000 1.126 108 R HN 0.152 nan 8.270 nan 0.000 0.505 109 D N 0.950 121.197 120.400 -0.255 0.000 2.274 109 D HA 0.099 4.741 4.640 0.003 0.000 0.239 109 D C -0.710 175.500 176.300 -0.150 0.000 1.104 109 D CA -0.101 53.837 54.000 -0.103 0.000 0.840 109 D CB 0.635 41.443 40.800 0.013 0.000 1.100 109 D HN 0.425 nan 8.370 nan 0.000 0.477 110 Y N 1.386 121.810 120.300 0.207 0.000 2.660 110 Y HA 0.222 4.774 4.550 0.003 0.000 0.254 110 Y C 0.440 176.397 175.900 0.095 0.000 1.176 110 Y CA -0.350 57.842 58.100 0.153 0.000 1.195 110 Y CB 0.525 39.061 38.460 0.126 0.000 1.190 110 Y HN 0.340 nan 8.280 nan 0.000 0.535 111 E N 1.588 121.952 120.200 0.273 0.000 2.201 111 E HA 0.186 4.537 4.350 0.003 0.000 0.272 111 E C -1.078 175.652 176.600 0.216 0.000 1.228 111 E CA -0.278 56.244 56.400 0.203 0.000 1.305 111 E CB -0.085 29.722 29.700 0.178 0.000 1.381 111 E HN 0.462 nan 8.360 nan 0.000 0.475 112 Y N -2.796 117.569 120.300 0.107 0.000 2.829 112 Y HA 0.368 4.919 4.550 0.002 0.000 0.322 112 Y C 1.078 177.011 175.900 0.054 0.000 1.357 112 Y CA -1.201 56.926 58.100 0.045 0.000 1.081 112 Y CB 0.603 39.091 38.460 0.047 0.000 1.339 112 Y HN -0.139 nan 8.280 nan 0.000 0.469 113 E N 0.499 120.804 120.200 0.176 0.000 2.077 113 E HA -0.139 4.213 4.350 0.003 0.000 0.193 113 E C 0.610 177.270 176.600 0.099 0.000 0.989 113 E CA 2.379 58.839 56.400 0.099 0.000 0.800 113 E CB -0.237 29.519 29.700 0.094 0.000 0.746 113 E HN 0.728 nan 8.360 nan 0.000 0.452 114 D N -0.705 119.748 120.400 0.087 0.000 2.328 114 D HA 0.122 4.764 4.640 0.003 0.000 0.221 114 D C 1.416 177.586 176.300 -0.217 0.000 1.072 114 D CA 0.689 54.697 54.000 0.013 0.000 0.850 114 D CB -0.037 40.900 40.800 0.229 0.000 0.922 114 D HN 0.327 nan 8.370 nan 0.000 0.516 115 G N 2.389 110.766 108.800 -0.706 0.000 2.529 115 G HA2 -0.255 3.706 3.960 0.003 0.000 0.219 115 G HA3 -0.255 3.706 3.960 0.003 0.000 0.219 115 G C -0.664 174.222 174.900 -0.024 0.000 1.177 115 G CA 0.575 45.356 45.100 -0.532 0.000 0.773 115 G HN 0.300 nan 8.290 nan 0.000 0.573 116 P HA -0.130 nan 4.420 nan 0.000 0.215 116 P C 2.457 179.658 177.300 -0.166 0.000 1.157 116 P CA 2.507 65.288 63.100 -0.531 0.000 0.874 116 P CB -0.233 30.486 31.700 -1.634 0.000 0.790 117 S N -1.816 113.763 115.700 -0.202 0.000 2.414 117 S HA -0.063 4.409 4.470 0.003 0.000 0.227 117 S C 1.879 176.590 174.600 0.185 0.000 1.022 117 S CA 0.808 58.995 58.200 -0.023 0.000 0.958 117 S CB -1.261 61.997 63.200 0.097 0.000 0.797 117 S HN -0.013 nan 8.310 nan 0.000 0.493 118 N N 1.264 120.109 118.700 0.241 0.000 2.188 118 N HA 0.008 4.749 4.740 0.003 0.000 0.184 118 N C 1.259 177.003 175.510 0.390 0.000 1.018 118 N CA 1.200 54.495 53.050 0.409 0.000 0.858 118 N CB -0.737 38.083 38.487 0.555 0.000 0.989 118 N HN 0.573 nan 8.380 nan 0.000 0.426 119 F N 1.673 121.661 119.950 0.062 0.000 2.102 119 F HA -0.040 4.488 4.527 0.002 0.000 0.298 119 F C 1.984 177.740 175.800 -0.073 0.000 1.105 119 F CA 1.095 58.878 58.000 -0.362 0.000 1.239 119 F CB -0.430 38.232 39.000 -0.564 0.000 0.991 119 F HN -0.082 nan 8.300 nan 0.000 0.474 120 L N -0.047 121.111 121.223 -0.108 0.000 2.046 120 L HA -0.237 4.105 4.340 0.003 0.000 0.208 120 L C 2.511 179.352 176.870 -0.048 0.000 1.077 120 L CA 1.286 56.035 54.840 -0.153 0.000 0.747 120 L CB -0.806 41.188 42.059 -0.107 0.000 0.896 120 L HN 0.243 nan 8.230 nan 0.000 0.432 121 L N -0.725 120.528 121.223 0.050 0.000 2.141 121 L HA -0.191 4.151 4.340 0.003 0.000 0.209 121 L C 2.151 178.986 176.870 -0.058 0.000 1.094 121 L CA 0.805 55.578 54.840 -0.112 0.000 0.763 121 L CB -0.583 41.200 42.059 -0.460 0.000 0.908 121 L HN 0.247 nan 8.230 nan 0.000 0.437 122 D N -0.138 120.328 120.400 0.110 0.000 2.097 122 D HA -0.155 4.486 4.640 0.003 0.000 0.195 122 D C 2.350 178.645 176.300 -0.008 0.000 0.989 122 D CA 1.116 55.227 54.000 0.184 0.000 0.827 122 D CB -0.271 40.664 40.800 0.226 0.000 0.966 122 D HN 0.024 nan 8.370 nan 0.000 0.456 123 V N 1.213 120.990 119.914 -0.228 0.000 2.287 123 V HA -0.246 3.876 4.120 0.003 0.000 0.248 123 V C 2.185 178.193 176.094 -0.144 0.000 1.053 123 V CA 1.784 63.928 62.300 -0.259 0.000 1.027 123 V CB -0.490 31.056 31.823 -0.461 0.000 0.646 123 V HN 0.257 nan 8.190 nan 0.000 0.447 124 E N -0.383 119.755 120.200 -0.103 0.000 2.204 124 E HA -0.211 4.141 4.350 0.003 0.000 0.195 124 E C 2.107 178.686 176.600 -0.035 0.000 0.990 124 E CA 0.776 57.134 56.400 -0.069 0.000 0.821 124 E CB -0.192 29.482 29.700 -0.044 0.000 0.750 124 E HN 0.317 nan 8.360 nan 0.000 0.477 125 L N 0.865 122.097 121.223 0.015 0.000 2.127 125 L HA -0.194 4.148 4.340 0.003 0.000 0.211 125 L C 2.072 178.976 176.870 0.057 0.000 1.089 125 L CA 1.431 56.319 54.840 0.080 0.000 0.757 125 L CB -0.585 41.576 42.059 0.171 0.000 0.899 125 L HN 0.188 nan 8.230 nan 0.000 0.434 126 L N -1.712 119.515 121.223 0.007 0.000 2.043 126 L HA -0.280 4.062 4.340 0.003 0.000 0.212 126 L C 2.458 179.279 176.870 -0.082 0.000 1.075 126 L CA 2.007 56.830 54.840 -0.029 0.000 0.752 126 L CB -0.839 41.132 42.059 -0.148 0.000 0.891 126 L HN 0.311 nan 8.230 nan 0.000 0.432 127 T N -1.093 113.392 114.554 -0.114 0.000 2.976 127 T HA -0.052 4.300 4.350 0.003 0.000 0.257 127 T C 1.889 176.589 174.700 -0.001 0.000 1.051 127 T CA 0.643 62.683 62.100 -0.101 0.000 1.141 127 T CB 0.160 68.941 68.868 -0.144 0.000 0.881 127 T HN 0.201 nan 8.240 nan 0.000 0.461 128 K N 1.038 121.447 120.400 0.015 0.000 2.032 128 K HA -0.082 4.240 4.320 0.003 0.000 0.209 128 K C 2.192 178.840 176.600 0.080 0.000 1.048 128 K CA 1.575 57.889 56.287 0.046 0.000 0.927 128 K CB -0.155 32.370 32.500 0.041 0.000 0.712 128 K HN 0.233 nan 8.250 nan 0.000 0.441 129 N N 0.871 119.631 118.700 0.100 0.000 2.142 129 N HA -0.155 4.587 4.740 0.003 0.000 0.186 129 N C 1.903 177.530 175.510 0.195 0.000 1.023 129 N CA 0.839 53.969 53.050 0.133 0.000 0.852 129 N CB -0.746 37.845 38.487 0.174 0.000 0.998 129 N HN 0.206 nan 8.380 nan 0.000 0.424 130 C N 1.341 120.758 119.300 0.196 0.000 2.432 130 C HA -0.054 4.408 4.460 0.003 0.000 0.277 130 C C 2.532 177.640 174.990 0.197 0.000 1.249 130 C CA 0.807 59.967 59.018 0.236 0.000 1.725 130 C CB -0.946 26.928 27.740 0.224 0.000 2.028 130 C HN 0.470 nan 8.230 nan 0.000 0.477 131 Q N 0.035 119.918 119.800 0.139 0.000 2.224 131 Q HA -0.083 4.258 4.340 0.003 0.000 0.203 131 Q C 2.379 178.458 176.000 0.131 0.000 0.970 131 Q CA 1.582 57.469 55.803 0.140 0.000 0.865 131 Q CB -0.224 28.598 28.738 0.140 0.000 0.922 131 Q HN 0.803 nan 8.270 nan 0.000 0.445 132 A N -0.199 122.696 122.820 0.124 0.000 1.897 132 A HA -0.176 4.146 4.320 0.003 0.000 0.215 132 A C 1.754 179.409 177.584 0.118 0.000 1.181 132 A CA 1.004 53.097 52.037 0.094 0.000 0.620 132 A CB -0.518 18.526 19.000 0.074 0.000 0.821 132 A HN 0.440 nan 8.150 nan 0.000 0.443 133 Y N 0.653 120.980 120.300 0.045 0.000 2.314 133 Y HA 0.123 4.675 4.550 0.004 0.000 0.294 133 Y C 0.466 176.416 175.900 0.083 0.000 1.119 133 Y CA 0.587 58.722 58.100 0.058 0.000 1.179 133 Y CB 0.208 38.754 38.460 0.144 0.000 1.025 133 Y HN 0.226 nan 8.280 nan 0.000 0.541 134 N N 1.122 119.898 118.700 0.126 0.000 2.384 134 N HA 0.076 4.818 4.740 0.003 0.000 0.301 134 N C -0.951 174.607 175.510 0.081 0.000 1.133 134 N CA -0.528 52.576 53.050 0.091 0.000 0.853 134 N CB 1.018 39.614 38.487 0.183 0.000 1.241 134 N HN 0.088 nan 8.380 nan 0.000 0.502 135 E N 0.920 121.167 120.200 0.077 0.000 2.502 135 E HA -0.157 4.195 4.350 0.003 0.000 0.261 135 E C 0.566 177.228 176.600 0.103 0.000 0.974 135 E CA 0.382 56.829 56.400 0.078 0.000 0.936 135 E CB 0.520 30.250 29.700 0.049 0.000 0.926 135 E HN 0.588 nan 8.360 nan 0.000 0.459 136 Y N 2.634 122.934 120.300 0.001 0.000 2.181 136 Y HA -0.230 4.321 4.550 0.003 0.000 0.288 136 Y C 1.125 177.026 175.900 0.001 0.000 1.146 136 Y CA 1.865 59.964 58.100 -0.002 0.000 1.164 136 Y CB 0.302 38.747 38.460 -0.024 0.000 0.982 136 Y HN 0.389 nan 8.280 nan 0.000 0.515 137 D N 1.099 121.534 120.400 0.058 0.000 2.563 137 D HA 0.194 4.836 4.640 0.003 0.000 0.222 137 D C -1.128 175.201 176.300 0.050 0.000 1.145 137 D CA 0.091 54.100 54.000 0.016 0.000 1.001 137 D CB -0.321 40.532 40.800 0.088 0.000 1.049 137 D HN 0.246 nan 8.370 nan 0.000 0.515 138 S N 1.445 117.147 115.700 0.003 0.000 2.541 138 S HA 0.235 4.707 4.470 0.003 0.000 0.271 138 S C 0.609 175.245 174.600 0.060 0.000 1.133 138 S CA -0.895 57.338 58.200 0.056 0.000 0.876 138 S CB 1.341 64.547 63.200 0.010 0.000 1.105 138 S HN 0.073 nan 8.310 nan 0.000 0.470 139 L N 2.305 123.623 121.223 0.158 0.000 2.013 139 L HA 0.037 4.379 4.340 0.003 0.000 0.212 139 L C 2.105 179.039 176.870 0.107 0.000 1.073 139 L CA 1.940 56.837 54.840 0.095 0.000 0.753 139 L CB -0.878 41.295 42.059 0.189 0.000 0.890 139 L HN 0.932 nan 8.230 nan 0.000 0.432 140 I N -1.744 118.922 120.570 0.161 0.000 2.264 140 I HA -0.296 3.875 4.170 0.003 0.000 0.248 140 I C 2.165 178.399 176.117 0.195 0.000 1.111 140 I CA 1.222 62.633 61.300 0.185 0.000 1.382 140 I CB 0.048 38.134 38.000 0.144 0.000 1.060 140 I HN 0.106 nan 8.210 nan 0.000 0.418 141 V N 1.239 121.204 119.914 0.085 0.000 2.307 141 V HA -0.244 3.877 4.120 0.003 0.000 0.245 141 V C 2.495 178.528 176.094 -0.101 0.000 1.045 141 V CA 1.592 63.886 62.300 -0.011 0.000 1.024 141 V CB -0.745 31.019 31.823 -0.099 0.000 0.651 141 V HN 0.357 nan 8.190 nan 0.000 0.449 142 K N 0.263 120.585 120.400 -0.129 0.000 2.147 142 K HA -0.098 4.223 4.320 0.003 0.000 0.205 142 K C 1.883 178.420 176.600 -0.106 0.000 1.049 142 K CA 1.046 57.237 56.287 -0.160 0.000 0.936 142 K CB -0.748 31.633 32.500 -0.198 0.000 0.722 142 K HN 0.404 nan 8.250 nan 0.000 0.446 143 N N 0.931 119.619 118.700 -0.020 0.000 2.188 143 N HA -0.111 4.631 4.740 0.003 0.000 0.184 143 N C 1.793 177.139 175.510 -0.273 0.000 1.018 143 N CA 1.556 54.599 53.050 -0.013 0.000 0.858 143 N CB -0.288 38.307 38.487 0.179 0.000 0.989 143 N HN 0.285 nan 8.380 nan 0.000 0.426 144 S N 0.309 115.810 115.700 -0.331 0.000 2.382 144 S HA -0.082 4.389 4.470 0.003 0.000 0.228 144 S C 2.063 176.366 174.600 -0.495 0.000 1.027 144 S CA 0.784 58.525 58.200 -0.764 0.000 0.991 144 S CB -0.324 62.576 63.200 -0.499 0.000 0.823 144 S HN 0.184 nan 8.310 nan 0.000 0.469 145 M N 1.268 120.689 119.600 -0.299 0.000 2.080 145 M HA -0.165 4.316 4.480 0.003 0.000 0.260 145 M C 2.750 178.882 176.300 -0.281 0.000 1.068 145 M CA 1.947 57.106 55.300 -0.234 0.000 1.109 145 M CB -0.509 31.998 32.600 -0.155 0.000 1.342 145 M HN 0.434 nan 8.290 nan 0.000 0.405 146 Q N -0.666 118.962 119.800 -0.287 0.000 2.119 146 Q HA -0.128 4.213 4.340 0.003 0.000 0.201 146 Q C 2.133 177.875 176.000 -0.430 0.000 0.972 146 Q CA 1.342 56.964 55.803 -0.302 0.000 0.847 146 Q CB -0.216 28.407 28.738 -0.192 0.000 0.903 146 Q HN 0.356 nan 8.270 nan 0.000 0.433 147 V N 0.351 119.904 119.914 -0.601 0.000 2.252 147 V HA -0.290 3.831 4.120 0.003 0.000 0.249 147 V C 2.219 178.021 176.094 -0.488 0.000 1.056 147 V CA 1.751 63.539 62.300 -0.853 0.000 1.022 147 V CB -0.563 30.584 31.823 -1.126 0.000 0.641 147 V HN 0.206 nan 8.190 nan 0.000 0.445 148 V N -0.561 119.105 119.914 -0.412 0.000 2.261 148 V HA -0.360 3.761 4.120 0.003 0.000 0.246 148 V C 2.337 178.263 176.094 -0.280 0.000 1.047 148 V CA 2.568 64.699 62.300 -0.281 0.000 1.015 148 V CB -0.623 31.058 31.823 -0.236 0.000 0.642 148 V HN 0.586 nan 8.190 nan 0.000 0.446 149 M N -0.541 118.841 119.600 -0.364 0.000 2.089 149 M HA -0.261 4.221 4.480 0.003 0.000 0.257 149 M C 2.109 177.955 176.300 -0.756 0.000 1.071 149 M CA 2.192 57.142 55.300 -0.584 0.000 1.096 149 M CB -0.230 32.018 32.600 -0.587 0.000 1.330 149 M HN 0.278 nan 8.290 nan 0.000 0.403 150 L N -0.099 120.852 121.223 -0.454 0.000 2.072 150 L HA -0.167 4.175 4.340 0.003 0.000 0.205 150 L C 2.368 179.243 176.870 0.008 0.000 1.079 150 L CA 0.992 55.702 54.840 -0.216 0.000 0.752 150 L CB -0.521 41.442 42.059 -0.160 0.000 0.906 150 L HN 0.380 nan 8.230 nan 0.000 0.436 151 I N -0.356 120.233 120.570 0.032 0.000 2.226 151 I HA -0.268 3.904 4.170 0.003 0.000 0.245 151 I C 2.327 178.527 176.117 0.138 0.000 1.100 151 I CA 1.388 62.765 61.300 0.127 0.000 1.374 151 I CB -0.324 37.745 38.000 0.115 0.000 1.057 151 I HN 0.305 nan 8.210 nan 0.000 0.413 152 E N 0.303 120.516 120.200 0.022 0.000 2.208 152 E HA -0.139 4.212 4.350 0.003 0.000 0.193 152 E C 2.147 178.868 176.600 0.201 0.000 0.988 152 E CA 0.812 57.257 56.400 0.076 0.000 0.828 152 E CB -0.010 29.689 29.700 -0.002 0.000 0.763 152 E HN 0.339 nan 8.360 nan 0.000 0.478 153 F N 1.938 121.931 119.950 0.071 0.000 2.126 153 F HA -0.168 4.360 4.527 0.003 0.000 0.299 153 F C 2.342 178.197 175.800 0.093 0.000 1.096 153 F CA 1.019 59.063 58.000 0.073 0.000 1.255 153 F CB -0.564 38.474 39.000 0.062 0.000 0.997 153 F HN -0.024 nan 8.300 nan 0.000 0.479 154 E N 0.073 120.468 120.200 0.324 0.000 2.072 154 E HA -0.111 4.240 4.350 0.003 0.000 0.191 154 E C 2.589 179.368 176.600 0.299 0.000 0.985 154 E CA 0.942 57.510 56.400 0.279 0.000 0.801 154 E CB -0.814 29.033 29.700 0.245 0.000 0.750 154 E HN 0.204 nan 8.360 nan 0.000 0.452 155 V N 1.752 121.841 119.914 0.291 0.000 2.287 155 V HA -0.249 3.873 4.120 0.003 0.000 0.248 155 V C 2.527 178.517 176.094 -0.173 0.000 1.053 155 V CA 1.549 63.932 62.300 0.138 0.000 1.027 155 V CB -0.611 31.336 31.823 0.207 0.000 0.646 155 V HN 0.164 nan 8.190 nan 0.000 0.447 156 L N 0.001 121.175 121.223 -0.081 0.000 2.079 156 L HA -0.180 4.161 4.340 0.003 0.000 0.210 156 L C 2.391 179.076 176.870 -0.308 0.000 1.081 156 L CA 1.966 56.701 54.840 -0.175 0.000 0.752 156 L CB -0.659 41.430 42.059 0.049 0.000 0.896 156 L HN 0.234 nan 8.230 nan 0.000 0.433 157 K N -0.827 119.478 120.400 -0.158 0.000 2.025 157 K HA -0.059 4.263 4.320 0.003 0.000 0.207 157 K C 2.087 178.508 176.600 -0.297 0.000 1.049 157 K CA 1.269 57.427 56.287 -0.215 0.000 0.933 157 K CB -0.388 32.127 32.500 0.024 0.000 0.714 157 K HN 0.450 nan 8.250 nan 0.000 0.438 158 A N 2.133 124.838 122.820 -0.191 0.000 1.902 158 A HA -0.197 4.125 4.320 0.003 0.000 0.217 158 A C 2.082 179.401 177.584 -0.442 0.000 1.181 158 A CA 1.508 53.397 52.037 -0.246 0.000 0.623 158 A CB -0.409 18.448 19.000 -0.238 0.000 0.818 158 A HN 0.190 nan 8.150 nan 0.000 0.443 159 K N -0.129 119.899 120.400 -0.620 0.000 2.113 159 K HA -0.166 4.156 4.320 0.003 0.000 0.208 159 K C 0.475 176.731 176.600 -0.573 0.000 1.047 159 K CA 1.578 57.404 56.287 -0.768 0.000 0.928 159 K CB -0.227 31.567 32.500 -1.178 0.000 0.716 159 K HN 0.443 nan 8.250 nan 0.000 0.446 160 N N 1.608 119.940 118.700 -0.612 0.000 2.295 160 N HA -0.039 4.702 4.740 0.003 0.000 0.221 160 N C 1.253 176.470 175.510 -0.489 0.000 1.129 160 N CA -0.031 52.640 53.050 -0.631 0.000 0.836 160 N CB 0.329 38.155 38.487 -1.103 0.000 1.040 160 N HN 0.133 nan 8.380 nan 0.000 0.494 161 L N 1.468 122.453 121.223 -0.396 0.000 2.010 161 L HA -0.237 4.105 4.340 0.003 0.000 0.219 161 L C 1.820 178.433 176.870 -0.428 0.000 1.077 161 L CA 1.882 56.518 54.840 -0.340 0.000 0.773 161 L CB -0.137 41.728 42.059 -0.323 0.000 0.892 161 L HN -0.071 nan 8.230 nan 0.000 0.436 162 K N 0.231 120.375 120.400 -0.427 0.000 2.515 162 K HA -0.084 4.238 4.320 0.003 0.000 0.196 162 K C 1.339 177.888 176.600 -0.084 0.000 1.038 162 K CA 1.159 57.196 56.287 -0.417 0.000 0.967 162 K CB -0.258 32.096 32.500 -0.244 0.000 0.780 162 K HN 0.646 nan 8.250 nan 0.000 0.483 163 R N -0.757 119.592 120.500 -0.251 0.000 2.600 163 R HA 0.182 4.524 4.340 0.003 0.000 0.392 163 R C 0.075 176.122 176.300 -0.421 0.000 1.032 163 R CA -0.296 55.461 56.100 -0.573 0.000 1.139 163 R CB -0.286 29.649 30.300 -0.609 0.000 1.400 163 R HN -0.193 nan 8.270 nan 0.000 0.566 164 N N 1.393 120.043 118.700 -0.083 0.000 3.324 164 N HA 0.063 4.804 4.740 0.003 0.000 0.302 164 N C -1.151 174.516 175.510 0.262 0.000 1.360 164 N CA -0.449 52.719 53.050 0.197 0.000 1.190 164 N CB -0.170 38.394 38.487 0.129 0.000 1.462 164 N HN 0.126 nan 8.380 nan 0.000 0.532 165 Y N 0.274 120.791 120.300 0.361 0.000 2.457 165 Y HA 0.113 4.665 4.550 0.003 0.000 0.341 165 Y C 0.787 176.773 175.900 0.142 0.000 1.240 165 Y CA -0.619 57.558 58.100 0.128 0.000 1.437 165 Y CB 0.315 38.776 38.460 0.002 0.000 1.328 165 Y HN 0.117 nan 8.280 nan 0.000 0.588 166 L N 2.939 124.312 121.223 0.251 0.000 2.514 166 L HA -0.024 4.318 4.340 0.003 0.000 0.280 166 L C 0.194 177.153 176.870 0.149 0.000 1.223 166 L CA 0.417 55.361 54.840 0.173 0.000 0.864 166 L CB -0.169 41.959 42.059 0.114 0.000 1.118 166 L HN 0.471 nan 8.230 nan 0.000 0.494 167 I N 4.249 124.898 120.570 0.132 0.000 2.243 167 I HA 0.072 4.243 4.170 0.003 0.000 0.297 167 I C 0.258 176.412 176.117 0.063 0.000 1.161 167 I CA -0.551 60.807 61.300 0.098 0.000 1.298 167 I CB -0.506 37.555 38.000 0.103 0.000 1.475 167 I HN 0.713 nan 8.210 nan 0.000 0.561 168 N N 2.609 121.333 118.700 0.041 0.000 2.374 168 N HA 0.088 4.830 4.740 0.003 0.000 0.284 168 N C 1.064 176.579 175.510 0.009 0.000 1.280 168 N CA -0.549 52.512 53.050 0.018 0.000 0.963 168 N CB 0.256 38.743 38.487 0.000 0.000 1.141 168 N HN 0.181 nan 8.380 nan 0.000 0.565 169 S N -0.901 114.798 115.700 -0.001 0.000 2.365 169 S HA -0.198 4.273 4.470 0.003 0.000 0.225 169 S C 1.373 175.968 174.600 -0.009 0.000 1.039 169 S CA 1.536 59.733 58.200 -0.005 0.000 1.033 169 S CB -0.534 62.660 63.200 -0.009 0.000 0.887 169 S HN 0.690 nan 8.310 nan 0.000 0.447 170 E N 0.459 120.649 120.200 -0.016 0.000 2.112 170 E HA -0.022 4.329 4.350 0.003 0.000 0.190 170 E C 2.191 178.789 176.600 -0.002 0.000 0.979 170 E CA 0.901 57.289 56.400 -0.020 0.000 0.814 170 E CB -0.823 28.854 29.700 -0.038 0.000 0.762 170 E HN 0.477 nan 8.360 nan 0.000 0.460 171 V N 2.091 122.009 119.914 0.007 0.000 2.332 171 V HA -0.276 3.846 4.120 0.003 0.000 0.248 171 V C 2.651 178.772 176.094 0.045 0.000 1.055 171 V CA 2.278 64.613 62.300 0.058 0.000 1.038 171 V CB -0.689 31.179 31.823 0.075 0.000 0.651 171 V HN 0.226 nan 8.190 nan 0.000 0.450 172 K N 0.458 120.860 120.400 0.003 0.000 2.057 172 K HA -0.153 4.169 4.320 0.003 0.000 0.207 172 K C 2.193 178.769 176.600 -0.040 0.000 1.049 172 K CA 1.553 57.817 56.287 -0.037 0.000 0.931 172 K CB -0.446 32.046 32.500 -0.014 0.000 0.714 172 K HN 0.405 nan 8.250 nan 0.000 0.440 173 A N 1.462 124.277 122.820 -0.009 0.000 1.883 173 A HA -0.187 4.135 4.320 0.003 0.000 0.217 173 A C 1.893 179.494 177.584 0.027 0.000 1.186 173 A CA 1.682 53.719 52.037 -0.000 0.000 0.624 173 A CB -0.438 18.558 19.000 -0.008 0.000 0.822 173 A HN 0.202 nan 8.150 nan 0.000 0.444 174 K N -0.183 120.260 120.400 0.071 0.000 2.057 174 K HA -0.034 4.287 4.320 0.003 0.000 0.207 174 K C 1.902 178.645 176.600 0.238 0.000 1.049 174 K CA 1.142 57.551 56.287 0.203 0.000 0.931 174 K CB -0.695 32.011 32.500 0.344 0.000 0.714 174 K HN 0.561 nan 8.250 nan 0.000 0.440 175 L N 0.785 122.001 121.223 -0.011 0.000 2.093 175 L HA -0.100 4.242 4.340 0.003 0.000 0.208 175 L C 2.512 179.237 176.870 -0.241 0.000 1.085 175 L CA 0.574 55.181 54.840 -0.387 0.000 0.755 175 L CB -0.348 41.206 42.059 -0.842 0.000 0.904 175 L HN 0.135 nan 8.230 nan 0.000 0.435 176 L N -0.485 120.668 121.223 -0.116 0.000 2.046 176 L HA -0.296 4.045 4.340 0.003 0.000 0.208 176 L C 2.661 179.533 176.870 0.004 0.000 1.077 176 L CA 1.685 56.509 54.840 -0.027 0.000 0.747 176 L CB -0.351 41.705 42.059 -0.005 0.000 0.896 176 L HN 0.395 nan 8.230 nan 0.000 0.432 177 H N -0.984 118.025 119.070 -0.102 0.000 2.319 177 H HA -0.263 4.294 4.556 0.003 0.000 0.299 177 H C 1.948 177.122 175.328 -0.256 0.000 1.092 177 H CA 2.594 58.515 56.048 -0.212 0.000 1.302 177 H CB -0.304 29.248 29.762 -0.350 0.000 1.373 177 H HN 0.340 nan 8.280 nan 0.000 0.497 178 Y N -0.695 119.596 120.300 -0.014 0.000 2.314 178 Y HA -0.081 4.471 4.550 0.003 0.000 0.293 178 Y C 2.393 178.325 175.900 0.053 0.000 1.129 178 Y CA 0.790 58.871 58.100 -0.033 0.000 1.201 178 Y CB -0.472 37.978 38.460 -0.016 0.000 0.999 178 Y HN 0.271 nan 8.280 nan 0.000 0.541 179 L N 0.831 122.191 121.223 0.228 0.000 1.989 179 L HA -0.270 4.072 4.340 0.003 0.000 0.211 179 L C 1.608 178.550 176.870 0.120 0.000 1.071 179 L CA 2.023 57.003 54.840 0.234 0.000 0.749 179 L CB -1.217 41.003 42.059 0.269 0.000 0.890 179 L HN 0.221 nan 8.230 nan 0.000 0.431 180 N N -0.793 117.925 118.700 0.030 0.000 2.104 180 N HA -0.261 4.481 4.740 0.003 0.000 0.190 180 N C 1.850 177.354 175.510 -0.011 0.000 1.024 180 N CA 1.446 54.491 53.050 -0.007 0.000 0.853 180 N CB -0.163 38.289 38.487 -0.059 0.000 1.008 180 N HN 0.379 nan 8.380 nan 0.000 0.424 181 K N 1.216 121.569 120.400 -0.077 0.000 2.026 181 K HA -0.125 4.197 4.320 0.003 0.000 0.208 181 K C 2.133 178.853 176.600 0.200 0.000 1.048 181 K CA 0.863 57.147 56.287 -0.004 0.000 0.929 181 K CB -0.186 32.258 32.500 -0.093 0.000 0.713 181 K HN 0.097 nan 8.250 nan 0.000 0.439 182 L N 0.664 122.041 121.223 0.256 0.000 2.012 182 L HA -0.199 4.143 4.340 0.003 0.000 0.210 182 L C 2.007 179.019 176.870 0.236 0.000 1.073 182 L CA 1.312 56.366 54.840 0.355 0.000 0.748 182 L CB -0.241 42.025 42.059 0.344 0.000 0.891 182 L HN 0.009 nan 8.230 nan 0.000 0.431 183 V N 0.008 120.022 119.914 0.166 0.000 2.332 183 V HA -0.306 3.816 4.120 0.003 0.000 0.248 183 V C 1.833 177.986 176.094 0.099 0.000 1.055 183 V CA 2.137 64.513 62.300 0.127 0.000 1.038 183 V CB -0.732 31.147 31.823 0.093 0.000 0.651 183 V HN 0.527 nan 8.190 nan 0.000 0.450 184 D N 0.005 120.456 120.400 0.084 0.000 2.355 184 D HA 0.167 4.809 4.640 0.003 0.000 0.218 184 D C 0.909 177.235 176.300 0.044 0.000 1.004 184 D CA 0.665 54.698 54.000 0.055 0.000 0.880 184 D CB -0.143 40.680 40.800 0.039 0.000 0.911 184 D HN 0.468 nan 8.370 nan 0.000 0.528 185 A N 0.918 123.772 122.820 0.057 0.000 2.477 185 A HA 0.407 4.728 4.320 0.003 0.000 0.246 185 A C 0.922 178.458 177.584 -0.080 0.000 1.078 185 A CA -0.027 51.982 52.037 -0.047 0.000 0.770 185 A CB 0.138 19.029 19.000 -0.182 0.000 1.011 185 A HN 0.177 nan 8.150 nan 0.000 0.494 186 T N -0.691 113.796 114.554 -0.111 0.000 2.927 186 T HA 0.493 4.844 4.350 0.003 0.000 0.286 186 T C 0.737 175.360 174.700 -0.129 0.000 1.040 186 T CA -0.112 61.938 62.100 -0.084 0.000 1.010 186 T CB 1.241 70.079 68.868 -0.050 0.000 1.177 186 T HN 0.520 nan 8.240 nan 0.000 0.546 187 E N 0.212 120.358 120.200 -0.089 0.000 2.153 187 E HA -0.107 4.245 4.350 0.003 0.000 0.194 187 E C 1.957 178.497 176.600 -0.100 0.000 0.988 187 E CA 1.226 57.570 56.400 -0.093 0.000 0.811 187 E CB -0.114 29.554 29.700 -0.053 0.000 0.746 187 E HN 0.602 nan 8.360 nan 0.000 0.466 188 K N 0.807 121.160 120.400 -0.079 0.000 2.001 188 K HA -0.162 4.159 4.320 0.003 0.000 0.208 188 K C 1.884 178.433 176.600 -0.085 0.000 1.048 188 K CA 1.445 57.693 56.287 -0.065 0.000 0.932 188 K CB -0.094 32.382 32.500 -0.040 0.000 0.715 188 K HN 0.030 nan 8.250 nan 0.000 0.437 189 K N 0.570 120.908 120.400 -0.103 0.000 2.044 189 K HA -0.137 4.184 4.320 0.003 0.000 0.210 189 K C 2.287 178.763 176.600 -0.206 0.000 1.049 189 K CA 1.936 58.156 56.287 -0.113 0.000 0.927 189 K CB -0.251 32.184 32.500 -0.107 0.000 0.713 189 K HN 0.175 nan 8.250 nan 0.000 0.443 190 I N 1.349 121.692 120.570 -0.378 0.000 2.179 190 I HA -0.302 3.869 4.170 0.003 0.000 0.242 190 I C 2.172 178.158 176.117 -0.217 0.000 1.088 190 I CA 1.207 62.213 61.300 -0.489 0.000 1.357 190 I CB -0.400 37.282 38.000 -0.530 0.000 1.051 190 I HN 0.261 nan 8.210 nan 0.000 0.409 191 N N 0.339 118.948 118.700 -0.152 0.000 2.069 191 N HA -0.255 4.487 4.740 0.003 0.000 0.191 191 N C 1.914 177.376 175.510 -0.080 0.000 1.031 191 N CA 1.446 54.440 53.050 -0.094 0.000 0.852 191 N CB -0.142 38.305 38.487 -0.067 0.000 1.018 191 N HN 0.326 nan 8.380 nan 0.000 0.423 192 Q N 0.967 120.725 119.800 -0.070 0.000 2.012 192 Q HA -0.195 4.146 4.340 0.003 0.000 0.211 192 Q C 2.032 177.994 176.000 -0.065 0.000 1.009 192 Q CA 2.576 58.352 55.803 -0.045 0.000 0.866 192 Q CB -0.455 28.269 28.738 -0.023 0.000 0.945 192 Q HN 0.410 nan 8.270 nan 0.000 0.414 193 A N -0.292 122.466 122.820 -0.104 0.000 1.883 193 A HA -0.181 4.140 4.320 0.003 0.000 0.217 193 A C 2.068 179.423 177.584 -0.382 0.000 1.186 193 A CA 1.705 53.584 52.037 -0.263 0.000 0.624 193 A CB -0.777 18.039 19.000 -0.307 0.000 0.822 193 A HN 0.439 nan 8.150 nan 0.000 0.444 194 L N -1.513 119.553 121.223 -0.262 0.000 2.209 194 L HA 0.042 4.384 4.340 0.003 0.000 0.207 194 L C 2.039 178.868 176.870 -0.068 0.000 1.094 194 L CA 0.715 55.453 54.840 -0.170 0.000 0.790 194 L CB -0.197 41.808 42.059 -0.089 0.000 0.932 194 L HN 0.344 nan 8.230 nan 0.000 0.447 195 L N -1.966 119.224 121.223 -0.054 0.000 2.672 195 L HA 0.338 4.679 4.340 0.003 0.000 0.236 195 L C 1.518 178.382 176.870 -0.010 0.000 1.092 195 L CA 0.392 55.220 54.840 -0.021 0.000 0.887 195 L CB 0.064 42.112 42.059 -0.018 0.000 1.168 195 L HN 0.330 nan 8.230 nan 0.000 0.502 196 G N 1.465 110.255 108.800 -0.018 0.000 2.596 196 G HA2 -0.460 3.501 3.960 0.003 0.000 0.304 196 G HA3 -0.460 3.501 3.960 0.003 0.000 0.304 196 G C 0.973 175.875 174.900 0.004 0.000 1.189 196 G CA 0.590 45.691 45.100 0.001 0.000 0.986 196 G HN 0.354 nan 8.290 nan 0.000 0.548 197 A N -0.438 122.389 122.820 0.012 0.000 2.225 197 A HA 0.386 4.707 4.320 0.003 0.000 0.215 197 A C 2.311 179.899 177.584 0.006 0.000 1.164 197 A CA 2.494 54.537 52.037 0.010 0.000 0.710 197 A CB -0.332 18.677 19.000 0.014 0.000 0.780 197 A HN 1.247 nan 8.150 nan 0.000 0.473 198 S N -0.683 115.019 115.700 0.004 0.000 2.540 198 S HA 0.136 4.607 4.470 0.003 0.000 0.218 198 S C 0.828 175.425 174.600 -0.004 0.000 0.977 198 S CA 0.049 58.250 58.200 0.001 0.000 0.918 198 S CB -0.011 63.191 63.200 0.003 0.000 0.806 198 S HN 0.493 nan 8.310 nan 0.000 0.496 199 S N 3.728 119.423 115.700 -0.008 0.000 2.525 199 S HA 0.205 4.677 4.470 0.003 0.000 0.285 199 S C -2.488 172.105 174.600 -0.011 0.000 1.283 199 S CA -1.222 56.969 58.200 -0.015 0.000 1.072 199 S CB 0.085 63.273 63.200 -0.021 0.000 0.867 199 S HN 0.062 nan 8.310 nan 0.000 0.492 200 P HA 0.165 nan 4.420 nan 0.000 0.269 200 P C -0.420 176.874 177.300 -0.011 0.000 1.209 200 P CA -0.337 62.757 63.100 -0.010 0.000 0.776 200 P CB 0.353 32.047 31.700 -0.010 0.000 0.876 201 K N 1.188 121.583 120.400 -0.007 0.000 2.127 201 K HA 0.275 4.597 4.320 0.003 0.000 0.240 201 K C -0.042 176.554 176.600 -0.008 0.000 1.024 201 K CA -0.654 55.628 56.287 -0.007 0.000 0.918 201 K CB 0.097 32.594 32.500 -0.004 0.000 1.108 201 K HN 0.360 nan 8.250 nan 0.000 0.485 202 N N -1.137 117.558 118.700 -0.007 0.000 2.741 202 N HA -0.184 4.558 4.740 0.003 0.000 0.251 202 N C -0.994 174.510 175.510 -0.010 0.000 1.112 202 N CA 0.431 53.477 53.050 -0.007 0.000 0.750 202 N CB -1.354 37.130 38.487 -0.005 0.000 1.119 202 N HN 0.407 nan 8.380 nan 0.000 0.561 203 L N 0.656 121.871 121.223 -0.013 0.000 2.395 203 L HA 0.186 4.528 4.340 0.003 0.000 0.269 203 L C 0.837 177.696 176.870 -0.019 0.000 1.133 203 L CA -0.290 54.539 54.840 -0.018 0.000 0.812 203 L CB 0.507 42.550 42.059 -0.025 0.000 1.125 203 L HN 0.138 nan 8.230 nan 0.000 0.452 204 D N 0.745 121.133 120.400 -0.019 0.000 2.450 204 D HA -0.078 4.564 4.640 0.003 0.000 0.247 204 D C -0.013 176.274 176.300 -0.022 0.000 1.162 204 D CA 0.352 54.342 54.000 -0.017 0.000 0.879 204 D CB 0.659 41.450 40.800 -0.015 0.000 1.163 204 D HN 0.427 nan 8.370 nan 0.000 0.472 205 D N 1.499 121.889 120.400 -0.017 0.000 2.535 205 D HA 0.093 4.735 4.640 0.003 0.000 0.229 205 D C 0.459 176.752 176.300 -0.011 0.000 1.238 205 D CA 0.030 54.020 54.000 -0.017 0.000 0.824 205 D CB 0.358 41.150 40.800 -0.013 0.000 1.045 205 D HN 0.504 nan 8.370 nan 0.000 0.500 206 K N -1.577 118.818 120.400 -0.009 0.000 2.403 206 K HA 0.238 4.560 4.320 0.003 0.000 0.199 206 K C 0.495 177.094 176.600 -0.003 0.000 1.199 206 K CA -0.007 56.278 56.287 -0.004 0.000 0.924 206 K CB 0.354 32.852 32.500 -0.003 0.000 1.137 206 K HN -0.162 nan 8.250 nan 0.000 0.510 207 V N 3.533 123.445 119.914 -0.004 0.000 2.455 207 V HA 0.140 4.261 4.120 0.003 0.000 0.273 207 V C -0.257 175.838 176.094 0.002 0.000 1.045 207 V CA -0.569 61.731 62.300 -0.000 0.000 0.976 207 V CB 0.808 32.631 31.823 -0.000 0.000 0.993 207 V HN 0.204 nan 8.190 nan 0.000 0.475 208 K N 4.387 124.795 120.400 0.013 0.000 2.312 208 K HA 0.260 4.581 4.320 0.003 0.000 0.287 208 K C 0.490 177.119 176.600 0.048 0.000 1.062 208 K CA -0.545 55.758 56.287 0.026 0.000 0.934 208 K CB 1.133 33.656 32.500 0.038 0.000 1.027 208 K HN 0.397 nan 8.250 nan 0.000 0.478 209 L N 2.362 123.617 121.223 0.054 0.000 2.275 209 L HA -0.174 4.168 4.340 0.003 0.000 0.215 209 L C 2.142 179.155 176.870 0.239 0.000 1.119 209 L CA 1.501 56.406 54.840 0.107 0.000 0.790 209 L CB -0.402 41.696 42.059 0.066 0.000 0.919 209 L HN 0.722 nan 8.230 nan 0.000 0.443 210 S N -2.078 113.762 115.700 0.233 0.000 2.555 210 S HA -0.120 4.352 4.470 0.003 0.000 0.230 210 S C 1.802 176.561 174.600 0.265 0.000 0.978 210 S CA 0.494 58.914 58.200 0.367 0.000 0.934 210 S CB -0.186 63.160 63.200 0.242 0.000 0.766 210 S HN 0.322 nan 8.310 nan 0.000 0.533 211 E N 3.195 123.463 120.200 0.114 0.000 2.068 211 E HA -0.118 4.234 4.350 0.003 0.000 0.207 211 E C -0.767 175.793 176.600 -0.066 0.000 1.032 211 E CA 2.069 58.478 56.400 0.016 0.000 0.839 211 E CB -1.037 28.654 29.700 -0.014 0.000 0.758 211 E HN 0.555 nan 8.360 nan 0.000 0.457 212 P HA 0.009 nan 4.420 nan 0.000 0.249 212 P C 0.052 177.024 177.300 -0.546 0.000 1.229 212 P CA 0.662 63.506 63.100 -0.427 0.000 0.788 212 P CB -0.006 31.339 31.700 -0.592 0.000 1.072 213 F N -1.885 118.073 119.950 0.012 0.000 2.682 213 F HA 0.265 4.794 4.527 0.003 0.000 0.308 213 F C 2.223 177.997 175.800 -0.045 0.000 1.093 213 F CA -0.019 57.974 58.000 -0.012 0.000 1.244 213 F CB -0.383 38.652 39.000 0.059 0.000 1.052 213 F HN -0.271 nan 8.300 nan 0.000 0.573 214 M N -0.411 119.241 119.600 0.086 0.000 2.156 214 M HA 0.008 4.489 4.480 0.003 0.000 0.264 214 M C 0.562 176.866 176.300 0.006 0.000 1.067 214 M CA 1.529 56.856 55.300 0.045 0.000 1.131 214 M CB -0.515 32.103 32.600 0.030 0.000 1.368 214 M HN -0.099 nan 8.290 nan 0.000 0.416 215 E N 0.044 120.230 120.200 -0.023 0.000 2.336 215 E HA 0.506 4.857 4.350 0.003 0.000 0.267 215 E C -0.800 175.761 176.600 -0.064 0.000 0.906 215 E CA -0.655 55.724 56.400 -0.035 0.000 0.781 215 E CB 1.978 31.655 29.700 -0.039 0.000 1.261 215 E HN 0.175 nan 8.360 nan 0.000 0.436 216 L N 1.134 122.329 121.223 -0.046 0.000 2.380 216 L HA 0.174 4.516 4.340 0.003 0.000 0.273 216 L C 0.724 177.528 176.870 -0.110 0.000 1.138 216 L CA -0.618 54.184 54.840 -0.063 0.000 0.832 216 L CB 0.956 43.052 42.059 0.062 0.000 1.124 216 L HN 0.208 nan 8.230 nan 0.000 0.454 217 V N 3.841 123.587 119.914 -0.279 0.000 2.763 217 V HA -0.077 4.045 4.120 0.003 0.000 0.306 217 V C 0.556 176.620 176.094 -0.050 0.000 1.059 217 V CA -0.035 62.107 62.300 -0.262 0.000 1.138 217 V CB 1.069 32.583 31.823 -0.515 0.000 0.940 217 V HN 0.752 nan 8.190 nan 0.000 0.489 218 D N 5.204 125.586 120.400 -0.031 0.000 2.493 218 D HA -0.017 4.625 4.640 0.003 0.000 0.240 218 D C 0.946 177.301 176.300 0.092 0.000 1.142 218 D CA -0.047 53.962 54.000 0.016 0.000 0.872 218 D CB 0.977 41.772 40.800 -0.008 0.000 1.173 218 D HN 0.583 nan 8.370 nan 0.000 0.467 219 K N 3.124 123.560 120.400 0.060 0.000 2.147 219 K HA -0.132 4.189 4.320 0.003 0.000 0.205 219 K C 0.954 177.599 176.600 0.076 0.000 1.049 219 K CA 1.078 57.401 56.287 0.060 0.000 0.936 219 K CB 0.159 32.550 32.500 -0.182 0.000 0.722 219 K HN 0.573 nan 8.250 nan 0.000 0.446 220 D N 0.305 120.726 120.400 0.035 0.000 2.162 220 D HA -0.134 4.508 4.640 0.003 0.000 0.203 220 D C 1.742 178.069 176.300 0.045 0.000 0.967 220 D CA 0.850 54.870 54.000 0.034 0.000 0.840 220 D CB 0.176 40.984 40.800 0.013 0.000 0.972 220 D HN 0.558 nan 8.370 nan 0.000 0.482 221 E N 0.297 120.520 120.200 0.039 0.000 2.230 221 E HA -0.091 4.260 4.350 0.003 0.000 0.192 221 E C 0.714 177.348 176.600 0.057 0.000 0.987 221 E CA 0.429 56.851 56.400 0.036 0.000 0.841 221 E CB 0.213 29.921 29.700 0.014 0.000 0.783 221 E HN 0.045 nan 8.360 nan 0.000 0.481 222 L N 1.844 123.110 121.223 0.073 0.000 2.502 222 L HA 0.300 4.642 4.340 0.003 0.000 0.249 222 L C -2.307 174.663 176.870 0.168 0.000 1.446 222 L CA -2.089 52.810 54.840 0.099 0.000 0.887 222 L CB 1.838 43.909 42.059 0.020 0.000 1.126 222 L HN -0.165 nan 8.230 nan 0.000 0.509 223 P HA -0.161 nan 4.420 nan 0.000 0.220 223 P C 0.857 178.305 177.300 0.247 0.000 1.148 223 P CA 1.108 64.345 63.100 0.229 0.000 0.803 223 P CB 0.244 32.039 31.700 0.158 0.000 0.782 224 E N -0.585 119.764 120.200 0.247 0.000 2.268 224 E HA -0.218 4.133 4.350 0.003 0.000 0.195 224 E C 2.012 178.719 176.600 0.178 0.000 0.995 224 E CA 0.723 57.297 56.400 0.290 0.000 0.836 224 E CB -1.406 28.570 29.700 0.458 0.000 0.763 224 E HN 0.267 nan 8.360 nan 0.000 0.491 225 Y N 1.361 121.585 120.300 -0.127 0.000 2.114 225 Y HA -0.305 4.247 4.550 0.003 0.000 0.282 225 Y C 1.700 177.253 175.900 -0.577 0.000 1.165 225 Y CA 2.043 59.729 58.100 -0.690 0.000 1.148 225 Y CB -0.410 37.388 38.460 -1.103 0.000 0.972 225 Y HN -0.064 nan 8.280 nan 0.000 0.504 226 Y N 0.208 120.500 120.300 -0.014 0.000 2.516 226 Y HA -0.047 4.504 4.550 0.002 0.000 0.291 226 Y C 2.110 177.943 175.900 -0.110 0.000 1.131 226 Y CA 1.078 59.146 58.100 -0.053 0.000 1.281 226 Y CB -0.299 38.190 38.460 0.049 0.000 1.013 226 Y HN 0.266 nan 8.280 nan 0.000 0.554 227 E N -0.464 119.745 120.200 0.014 0.000 2.158 227 E HA -0.116 4.236 4.350 0.003 0.000 0.191 227 E C 1.566 178.009 176.600 -0.263 0.000 0.982 227 E CA 0.863 57.255 56.400 -0.014 0.000 0.823 227 E CB 0.082 29.846 29.700 0.106 0.000 0.766 227 E HN 0.353 nan 8.360 nan 0.000 0.468 228 I N 0.603 120.925 120.570 -0.414 0.000 2.512 228 I HA -0.030 4.141 4.170 0.003 0.000 0.247 228 I C 1.000 176.685 176.117 -0.720 0.000 1.094 228 I CA 0.577 61.565 61.300 -0.520 0.000 1.427 228 I CB -0.161 37.612 38.000 -0.379 0.000 1.149 228 I HN -0.166 nan 8.210 nan 0.000 0.438 229 V N 3.385 122.856 119.914 -0.737 0.000 2.356 229 V HA 0.066 4.188 4.120 0.003 0.000 0.258 229 V C 1.442 177.256 176.094 -0.467 0.000 1.065 229 V CA -0.198 61.711 62.300 -0.653 0.000 0.935 229 V CB -0.016 31.223 31.823 -0.973 0.000 1.061 229 V HN 0.315 nan 8.190 nan 0.000 0.484 230 H N 1.761 120.781 119.070 -0.084 0.000 2.512 230 H HA 0.104 4.662 4.556 0.003 0.000 0.279 230 H C 0.724 176.104 175.328 0.087 0.000 0.999 230 H CA 0.527 56.590 56.048 0.026 0.000 1.283 230 H CB 0.606 30.399 29.762 0.052 0.000 1.421 230 H HN 0.536 nan 8.280 nan 0.000 0.554 231 S N 2.299 118.081 115.700 0.136 0.000 2.060 231 S HA 0.255 4.727 4.470 0.003 0.000 0.156 231 S C -2.562 172.099 174.600 0.103 0.000 1.690 231 S CA -1.055 57.236 58.200 0.152 0.000 1.238 231 S CB 1.451 64.757 63.200 0.177 0.000 1.150 231 S HN 0.094 nan 8.310 nan 0.000 0.437 232 P HA 0.379 nan 4.420 nan 0.000 0.269 232 P C -0.506 176.863 177.300 0.114 0.000 1.209 232 P CA -0.267 62.927 63.100 0.157 0.000 0.776 232 P CB 0.394 32.295 31.700 0.334 0.000 0.876 233 M N 2.327 121.971 119.600 0.074 0.000 2.325 233 M HA 0.625 5.107 4.480 0.003 0.000 0.285 233 M C -1.901 174.379 176.300 -0.032 0.000 1.119 233 M CA -0.454 54.850 55.300 0.008 0.000 0.959 233 M CB 1.732 34.307 32.600 -0.042 0.000 1.737 233 M HN 0.408 nan 8.290 nan 0.000 0.486 234 A N 4.018 126.816 122.820 -0.038 0.000 2.423 234 A HA 0.781 5.102 4.320 0.003 0.000 0.304 234 A C 0.071 177.613 177.584 -0.070 0.000 1.104 234 A CA -0.724 51.288 52.037 -0.042 0.000 0.757 234 A CB 1.074 20.067 19.000 -0.011 0.000 1.313 234 A HN 1.000 nan 8.150 nan 0.000 0.423 235 L N 0.956 122.142 121.223 -0.060 0.000 2.141 235 L HA -0.155 4.186 4.340 0.003 0.000 0.209 235 L C 2.707 179.571 176.870 -0.010 0.000 1.094 235 L CA 1.880 56.681 54.840 -0.066 0.000 0.763 235 L CB -0.365 41.680 42.059 -0.024 0.000 0.908 235 L HN 0.907 nan 8.230 nan 0.000 0.437 236 S N -0.050 115.653 115.700 0.005 0.000 2.423 236 S HA -0.106 4.366 4.470 0.003 0.000 0.231 236 S C 1.858 176.467 174.600 0.015 0.000 1.014 236 S CA 0.847 59.055 58.200 0.014 0.000 0.965 236 S CB -0.554 62.652 63.200 0.009 0.000 0.785 236 S HN 0.400 nan 8.310 nan 0.000 0.495 237 I N 1.324 121.898 120.570 0.007 0.000 2.406 237 I HA -0.070 4.102 4.170 0.003 0.000 0.249 237 I C 2.366 178.504 176.117 0.034 0.000 1.122 237 I CA 0.603 61.909 61.300 0.011 0.000 1.431 237 I CB -0.499 37.507 38.000 0.010 0.000 1.087 237 I HN 0.171 nan 8.210 nan 0.000 0.424 238 V N 1.265 121.208 119.914 0.049 0.000 2.332 238 V HA -0.341 3.780 4.120 0.003 0.000 0.248 238 V C 2.560 178.784 176.094 0.218 0.000 1.055 238 V CA 2.044 64.434 62.300 0.150 0.000 1.038 238 V CB -0.748 31.062 31.823 -0.022 0.000 0.651 238 V HN 0.418 nan 8.190 nan 0.000 0.450 239 K N -0.439 120.039 120.400 0.130 0.000 2.057 239 K HA -0.219 4.103 4.320 0.003 0.000 0.206 239 K C 2.307 178.948 176.600 0.070 0.000 1.050 239 K CA 1.624 57.985 56.287 0.122 0.000 0.935 239 K CB -0.094 32.454 32.500 0.079 0.000 0.715 239 K HN 0.561 nan 8.250 nan 0.000 0.439 240 Q N 0.121 119.939 119.800 0.031 0.000 2.050 240 Q HA -0.138 4.203 4.340 0.003 0.000 0.202 240 Q C 1.930 177.899 176.000 -0.052 0.000 0.980 240 Q CA 1.401 57.199 55.803 -0.007 0.000 0.840 240 Q CB -0.134 28.596 28.738 -0.014 0.000 0.898 240 Q HN 0.302 nan 8.270 nan 0.000 0.424 241 N N 0.832 119.473 118.700 -0.097 0.000 2.104 241 N HA -0.165 4.577 4.740 0.003 0.000 0.190 241 N C 1.700 176.990 175.510 -0.366 0.000 1.024 241 N CA 0.857 53.718 53.050 -0.315 0.000 0.853 241 N CB -0.337 37.821 38.487 -0.548 0.000 1.008 241 N HN 0.124 nan 8.380 nan 0.000 0.424 242 L N 1.795 122.966 121.223 -0.086 0.000 2.017 242 L HA -0.136 4.205 4.340 0.003 0.000 0.208 242 L C 2.247 179.121 176.870 0.007 0.000 1.073 242 L CA 1.773 56.668 54.840 0.092 0.000 0.745 242 L CB -0.756 41.447 42.059 0.241 0.000 0.894 242 L HN 0.239 nan 8.230 nan 0.000 0.432 243 E N -0.043 120.155 120.200 -0.003 0.000 2.038 243 E HA -0.265 4.087 4.350 0.003 0.000 0.195 243 E C 2.178 178.760 176.600 -0.030 0.000 1.000 243 E CA 2.186 58.579 56.400 -0.012 0.000 0.803 243 E CB -0.389 29.306 29.700 -0.008 0.000 0.750 243 E HN 0.725 nan 8.360 nan 0.000 0.448 244 I N -3.353 117.183 120.570 -0.056 0.000 3.111 244 I HA 0.241 4.412 4.170 0.003 0.000 0.272 244 I C 1.296 177.377 176.117 -0.059 0.000 1.268 244 I CA 0.850 62.117 61.300 -0.056 0.000 1.467 244 I CB 0.122 38.084 38.000 -0.063 0.000 1.087 244 I HN 0.271 nan 8.210 nan 0.000 0.467 245 G N 1.294 110.049 108.800 -0.074 0.000 2.130 245 G HA2 -0.215 3.747 3.960 0.003 0.000 0.216 245 G HA3 -0.215 3.747 3.960 0.003 0.000 0.216 245 G C 0.667 175.520 174.900 -0.079 0.000 0.999 245 G CA 0.277 45.347 45.100 -0.049 0.000 0.686 245 G HN 0.378 nan 8.290 nan 0.000 0.515 246 Q N -1.084 118.591 119.800 -0.209 0.000 2.226 246 Q HA -0.021 4.320 4.340 0.003 0.000 0.204 246 Q C 0.290 176.221 176.000 -0.114 0.000 0.975 246 Q CA 1.121 56.775 55.803 -0.248 0.000 0.866 246 Q CB -0.016 28.437 28.738 -0.475 0.000 0.915 246 Q HN 0.695 nan 8.270 nan 0.000 0.440 247 Y N 0.025 120.368 120.300 0.072 0.000 2.353 247 Y HA 0.162 4.713 4.550 0.002 0.000 0.340 247 Y C 1.232 177.183 175.900 0.085 0.000 0.972 247 Y CA -1.013 57.144 58.100 0.094 0.000 1.157 247 Y CB 1.172 39.713 38.460 0.136 0.000 1.157 247 Y HN -0.052 nan 8.280 nan 0.000 0.495 248 S N 1.085 116.929 115.700 0.239 0.000 2.492 248 S HA 0.266 4.737 4.470 0.003 0.000 0.218 248 S C 0.281 174.991 174.600 0.183 0.000 1.016 248 S CA -0.077 58.227 58.200 0.172 0.000 0.916 248 S CB 0.251 63.531 63.200 0.133 0.000 0.791 248 S HN 0.490 nan 8.310 nan 0.000 0.513 249 K N 0.050 120.577 120.400 0.211 0.000 2.395 249 K HA 0.570 4.892 4.320 0.003 0.000 0.247 249 K C 0.393 177.126 176.600 0.222 0.000 0.973 249 K CA -0.645 55.776 56.287 0.224 0.000 0.828 249 K CB 1.642 34.281 32.500 0.231 0.000 1.272 249 K HN -0.081 nan 8.250 nan 0.000 0.439 250 I N 0.763 121.480 120.570 0.245 0.000 2.194 250 I HA -0.337 3.835 4.170 0.003 0.000 0.246 250 I C 1.382 177.548 176.117 0.082 0.000 1.093 250 I CA 1.769 63.173 61.300 0.172 0.000 1.355 250 I CB -0.174 37.987 38.000 0.269 0.000 1.046 250 I HN 0.621 nan 8.210 nan 0.000 0.413 251 Y N 1.008 121.388 120.300 0.134 0.000 2.439 251 Y HA -0.189 4.363 4.550 0.003 0.000 0.292 251 Y C 2.229 178.111 175.900 -0.030 0.000 1.130 251 Y CA 0.934 59.071 58.100 0.061 0.000 1.254 251 Y CB -0.450 38.038 38.460 0.046 0.000 1.000 251 Y HN 0.246 nan 8.280 nan 0.000 0.554 252 D N -0.384 120.072 120.400 0.093 0.000 2.117 252 D HA -0.232 4.410 4.640 0.003 0.000 0.197 252 D C 1.987 178.016 176.300 -0.452 0.000 0.987 252 D CA 1.332 55.315 54.000 -0.028 0.000 0.829 252 D CB -0.710 40.191 40.800 0.168 0.000 0.961 252 D HN 0.384 nan 8.370 nan 0.000 0.460 253 F N 1.425 120.941 119.950 -0.722 0.000 2.113 253 F HA -0.067 4.462 4.527 0.003 0.000 0.297 253 F C 2.211 177.662 175.800 -0.583 0.000 1.103 253 F CA 0.935 58.308 58.000 -1.045 0.000 1.248 253 F CB -0.250 38.407 39.000 -0.571 0.000 0.999 253 F HN -0.187 nan 8.300 nan 0.000 0.475 254 I N 0.173 120.537 120.570 -0.343 0.000 2.208 254 I HA -0.323 3.849 4.170 0.003 0.000 0.245 254 I C 2.241 178.117 176.117 -0.403 0.000 1.097 254 I CA 0.788 61.913 61.300 -0.292 0.000 1.363 254 I CB -0.488 37.334 38.000 -0.297 0.000 1.051 254 I HN 0.179 nan 8.210 nan 0.000 0.413 255 I N 0.692 121.003 120.570 -0.432 0.000 2.179 255 I HA -0.299 3.872 4.170 0.003 0.000 0.242 255 I C 2.171 177.861 176.117 -0.711 0.000 1.088 255 I CA 1.698 62.589 61.300 -0.682 0.000 1.357 255 I CB -1.383 36.256 38.000 -0.601 0.000 1.051 255 I HN 0.211 nan 8.210 nan 0.000 0.409 256 D N -0.078 119.973 120.400 -0.582 0.000 2.144 256 D HA -0.165 4.477 4.640 0.003 0.000 0.199 256 D C 2.347 178.298 176.300 -0.583 0.000 0.984 256 D CA 0.924 54.644 54.000 -0.467 0.000 0.834 256 D CB -0.086 40.510 40.800 -0.339 0.000 0.955 256 D HN 0.114 nan 8.370 nan 0.000 0.465 257 M N -0.175 118.926 119.600 -0.833 0.000 2.086 257 M HA -0.098 4.383 4.480 0.003 0.000 0.261 257 M C 2.320 178.137 176.300 -0.805 0.000 1.067 257 M CA 1.039 55.730 55.300 -1.014 0.000 1.116 257 M CB -0.918 30.758 32.600 -1.541 0.000 1.348 257 M HN 0.114 nan 8.290 nan 0.000 0.407 258 L N -0.414 120.510 121.223 -0.498 0.000 2.141 258 L HA -0.204 4.137 4.340 0.003 0.000 0.209 258 L C 2.457 179.276 176.870 -0.085 0.000 1.094 258 L CA 0.419 55.167 54.840 -0.154 0.000 0.763 258 L CB -0.724 41.330 42.059 -0.010 0.000 0.908 258 L HN 0.241 nan 8.230 nan 0.000 0.437 259 L N -0.406 120.707 121.223 -0.185 0.000 2.046 259 L HA -0.163 4.178 4.340 0.003 0.000 0.208 259 L C 2.390 179.164 176.870 -0.160 0.000 1.077 259 L CA 1.595 56.428 54.840 -0.012 0.000 0.747 259 L CB -0.397 41.643 42.059 -0.031 0.000 0.896 259 L HN -0.083 nan 8.230 nan 0.000 0.432 260 V N -0.244 119.420 119.914 -0.416 0.000 2.231 260 V HA -0.334 3.787 4.120 0.003 0.000 0.248 260 V C 2.333 178.153 176.094 -0.457 0.000 1.054 260 V CA 2.442 64.431 62.300 -0.518 0.000 1.015 260 V CB -0.897 30.374 31.823 -0.920 0.000 0.638 260 V HN 0.377 nan 8.190 nan 0.000 0.444 261 F N -0.182 119.581 119.950 -0.312 0.000 2.206 261 F HA -0.070 4.458 4.527 0.003 0.000 0.298 261 F C 2.517 178.064 175.800 -0.421 0.000 1.090 261 F CA 1.281 59.007 58.000 -0.457 0.000 1.323 261 F CB -1.043 37.655 39.000 -0.503 0.000 1.028 261 F HN 0.109 nan 8.300 nan 0.000 0.492 262 Q N 0.922 120.684 119.800 -0.064 0.000 2.084 262 Q HA -0.170 4.172 4.340 0.003 0.000 0.202 262 Q C 1.713 177.702 176.000 -0.019 0.000 0.978 262 Q CA 1.890 57.685 55.803 -0.014 0.000 0.844 262 Q CB -0.579 28.219 28.738 0.100 0.000 0.898 262 Q HN 0.484 nan 8.270 nan 0.000 0.426 263 N N -0.810 117.880 118.700 -0.017 0.000 2.205 263 N HA -0.192 4.549 4.740 0.003 0.000 0.186 263 N C 1.473 177.030 175.510 0.078 0.000 1.015 263 N CA 0.766 53.814 53.050 -0.002 0.000 0.862 263 N CB -0.162 38.320 38.487 -0.007 0.000 0.986 263 N HN 0.332 nan 8.380 nan 0.000 0.429 264 A N 0.526 123.401 122.820 0.092 0.000 1.968 264 A HA -0.117 4.205 4.320 0.003 0.000 0.217 264 A C 1.532 179.210 177.584 0.157 0.000 1.169 264 A CA 1.109 53.264 52.037 0.197 0.000 0.638 264 A CB -0.621 18.550 19.000 0.284 0.000 0.812 264 A HN 0.416 nan 8.150 nan 0.000 0.446 265 H N -1.605 117.450 119.070 -0.025 0.000 2.462 265 H HA 0.004 4.561 4.556 0.003 0.000 0.292 265 H C 1.666 177.083 175.328 0.149 0.000 1.049 265 H CA 0.770 56.738 56.048 -0.133 0.000 1.334 265 H CB 0.118 29.709 29.762 -0.284 0.000 1.404 265 H HN 0.427 nan 8.280 nan 0.000 0.544 266 I N -0.253 120.427 120.570 0.184 0.000 2.233 266 I HA -0.200 3.972 4.170 0.003 0.000 0.243 266 I C 2.024 178.188 176.117 0.079 0.000 1.093 266 I CA 1.084 62.429 61.300 0.076 0.000 1.380 266 I CB -0.450 37.534 38.000 -0.028 0.000 1.067 266 I HN 0.167 nan 8.210 nan 0.000 0.413 267 F N 0.988 120.923 119.950 -0.025 0.000 2.149 267 F HA 0.066 4.594 4.527 0.002 0.000 0.294 267 F C 1.427 177.287 175.800 0.100 0.000 1.095 267 F CA 0.784 58.758 58.000 -0.042 0.000 1.276 267 F CB -0.108 38.851 39.000 -0.067 0.000 1.023 267 F HN -0.002 nan 8.300 nan 0.000 0.480 268 N N 1.379 120.215 118.700 0.227 0.000 2.515 268 N HA -0.012 4.730 4.740 0.003 0.000 0.279 268 N C -0.908 174.728 175.510 0.209 0.000 1.164 268 N CA -0.312 52.854 53.050 0.192 0.000 0.982 268 N CB 0.431 39.154 38.487 0.394 0.000 1.170 268 N HN 0.207 nan 8.380 nan 0.000 0.474 269 D N 1.183 121.617 120.400 0.057 0.000 2.414 269 D HA 0.033 4.675 4.640 0.003 0.000 0.242 269 D C -1.593 174.529 176.300 -0.296 0.000 1.129 269 D CA -1.325 52.648 54.000 -0.045 0.000 0.885 269 D CB 1.382 42.138 40.800 -0.073 0.000 1.198 269 D HN 0.191 nan 8.370 nan 0.000 0.437 270 P HA -0.150 nan 4.420 nan 0.000 0.218 270 P C 1.170 178.061 177.300 -0.681 0.000 1.146 270 P CA 1.160 63.469 63.100 -1.318 0.000 0.813 270 P CB 0.109 31.324 31.700 -0.809 0.000 0.778 271 S N -1.903 113.595 115.700 -0.337 0.000 2.527 271 S HA 0.236 4.707 4.470 0.003 0.000 0.222 271 S C 1.101 175.666 174.600 -0.057 0.000 0.985 271 S CA -0.078 58.025 58.200 -0.161 0.000 0.921 271 S CB -0.820 62.307 63.200 -0.123 0.000 0.772 271 S HN 0.105 nan 8.310 nan 0.000 0.529 272 A N 1.643 124.449 122.820 -0.023 0.000 2.498 272 A HA 0.491 4.813 4.320 0.003 0.000 0.239 272 A C 1.210 178.879 177.584 0.143 0.000 1.068 272 A CA -0.376 51.707 52.037 0.077 0.000 0.766 272 A CB -0.130 18.947 19.000 0.128 0.000 1.003 272 A HN 0.486 nan 8.150 nan 0.000 0.497 273 L N 2.476 123.764 121.223 0.109 0.000 2.191 273 L HA -0.158 4.184 4.340 0.003 0.000 0.212 273 L C 2.274 179.243 176.870 0.165 0.000 1.103 273 L CA 1.319 56.228 54.840 0.115 0.000 0.769 273 L CB -0.466 41.634 42.059 0.069 0.000 0.908 273 L HN 0.904 nan 8.230 nan 0.000 0.438 274 I N -1.211 119.462 120.570 0.172 0.000 2.394 274 I HA -0.339 3.833 4.170 0.003 0.000 0.251 274 I C 2.519 178.853 176.117 0.362 0.000 1.136 274 I CA 1.169 62.590 61.300 0.201 0.000 1.425 274 I CB 0.041 38.091 38.000 0.084 0.000 1.079 274 I HN 0.191 nan 8.210 nan 0.000 0.425 275 Y N 1.574 122.016 120.300 0.238 0.000 2.181 275 Y HA -0.333 4.218 4.550 0.002 0.000 0.288 275 Y C 2.396 178.482 175.900 0.310 0.000 1.146 275 Y CA 1.853 60.143 58.100 0.317 0.000 1.164 275 Y CB -0.031 38.581 38.460 0.252 0.000 0.982 275 Y HN 0.007 nan 8.280 nan 0.000 0.515 276 K N 0.531 121.204 120.400 0.455 0.000 2.057 276 K HA -0.169 4.153 4.320 0.003 0.000 0.207 276 K C 1.601 178.318 176.600 0.195 0.000 1.049 276 K CA 1.913 58.377 56.287 0.294 0.000 0.931 276 K CB -0.368 32.248 32.500 0.194 0.000 0.714 276 K HN 0.334 nan 8.250 nan 0.000 0.440 277 D N -0.234 120.292 120.400 0.210 0.000 2.144 277 D HA -0.093 4.548 4.640 0.003 0.000 0.200 277 D C 1.692 178.027 176.300 0.059 0.000 0.978 277 D CA 1.278 55.387 54.000 0.182 0.000 0.833 277 D CB -0.205 40.776 40.800 0.302 0.000 0.961 277 D HN 0.227 nan 8.370 nan 0.000 0.470 278 A N 0.315 123.189 122.820 0.091 0.000 1.933 278 A HA -0.173 4.149 4.320 0.003 0.000 0.218 278 A C 2.350 179.748 177.584 -0.310 0.000 1.175 278 A CA 2.029 53.882 52.037 -0.306 0.000 0.628 278 A CB -0.856 17.933 19.000 -0.352 0.000 0.814 278 A HN 0.210 nan 8.150 nan 0.000 0.444 279 T N -0.229 114.339 114.554 0.023 0.000 2.708 279 T HA -0.116 4.235 4.350 0.003 0.000 0.266 279 T C 2.037 176.715 174.700 -0.036 0.000 1.037 279 T CA 1.939 64.093 62.100 0.090 0.000 1.146 279 T CB -0.604 68.355 68.868 0.153 0.000 0.865 279 T HN 0.557 nan 8.240 nan 0.000 0.435 280 T N 2.402 116.925 114.554 -0.050 0.000 2.720 280 T HA 0.023 4.375 4.350 0.003 0.000 0.268 280 T C 1.956 176.572 174.700 -0.140 0.000 1.037 280 T CA 0.923 62.983 62.100 -0.067 0.000 1.144 280 T CB -0.412 68.427 68.868 -0.049 0.000 0.864 280 T HN 0.229 nan 8.240 nan 0.000 0.444 281 L N 0.526 121.537 121.223 -0.354 0.000 2.156 281 L HA -0.063 4.279 4.340 0.003 0.000 0.208 281 L C 2.895 179.371 176.870 -0.657 0.000 1.095 281 L CA 0.987 55.478 54.840 -0.581 0.000 0.770 281 L CB -0.864 40.537 42.059 -1.096 0.000 0.914 281 L HN 0.293 nan 8.230 nan 0.000 0.439 282 T N -0.242 113.910 114.554 -0.670 0.000 2.684 282 T HA -0.167 4.184 4.350 0.003 0.000 0.267 282 T C 1.678 176.403 174.700 0.043 0.000 1.036 282 T CA 1.572 63.556 62.100 -0.193 0.000 1.148 282 T CB -0.234 68.602 68.868 -0.053 0.000 0.863 282 T HN 0.299 nan 8.240 nan 0.000 0.436 283 N N 0.274 118.992 118.700 0.029 0.000 2.142 283 N HA -0.061 4.680 4.740 0.003 0.000 0.186 283 N C 1.569 177.183 175.510 0.174 0.000 1.023 283 N CA 0.906 54.014 53.050 0.097 0.000 0.852 283 N CB -0.531 38.001 38.487 0.074 0.000 0.998 283 N HN 0.411 nan 8.380 nan 0.000 0.424 284 Y N 0.546 120.858 120.300 0.019 0.000 2.242 284 Y HA -0.116 4.435 4.550 0.003 0.000 0.291 284 Y C 2.176 178.191 175.900 0.192 0.000 1.137 284 Y CA 0.866 59.015 58.100 0.081 0.000 1.181 284 Y CB -0.620 37.849 38.460 0.016 0.000 0.989 284 Y HN -0.031 nan 8.280 nan 0.000 0.527 285 F N 1.251 121.200 119.950 -0.003 0.000 2.102 285 F HA -0.229 4.300 4.527 0.002 0.000 0.298 285 F C 2.479 178.253 175.800 -0.044 0.000 1.105 285 F CA 2.156 60.129 58.000 -0.046 0.000 1.239 285 F CB -1.038 37.979 39.000 0.029 0.000 0.991 285 F HN 0.186 nan 8.300 nan 0.000 0.474 286 N N -0.581 118.068 118.700 -0.084 0.000 2.069 286 N HA -0.327 4.414 4.740 0.003 0.000 0.191 286 N C 2.207 177.643 175.510 -0.123 0.000 1.031 286 N CA 1.781 54.750 53.050 -0.135 0.000 0.852 286 N CB -0.752 37.754 38.487 0.032 0.000 1.018 286 N HN 0.515 nan 8.380 nan 0.000 0.423 287 Y N 1.633 121.853 120.300 -0.134 0.000 2.114 287 Y HA -0.176 4.376 4.550 0.003 0.000 0.282 287 Y C 2.358 178.130 175.900 -0.214 0.000 1.165 287 Y CA 1.617 59.642 58.100 -0.124 0.000 1.148 287 Y CB -0.470 37.953 38.460 -0.062 0.000 0.972 287 Y HN 0.058 nan 8.280 nan 0.000 0.504 288 L N -0.599 120.420 121.223 -0.340 0.000 2.046 288 L HA -0.240 4.102 4.340 0.003 0.000 0.208 288 L C 2.335 178.873 176.870 -0.553 0.000 1.077 288 L CA 0.802 55.370 54.840 -0.452 0.000 0.747 288 L CB -0.572 41.300 42.059 -0.312 0.000 0.896 288 L HN 0.289 nan 8.230 nan 0.000 0.432 289 I N -0.437 119.806 120.570 -0.546 0.000 2.202 289 I HA -0.226 3.946 4.170 0.003 0.000 0.242 289 I C 2.651 178.715 176.117 -0.088 0.000 1.091 289 I CA 1.430 62.489 61.300 -0.400 0.000 1.368 289 I CB -1.197 36.497 38.000 -0.510 0.000 1.058 289 I HN 0.364 nan 8.210 nan 0.000 0.410 290 Q N 0.446 120.169 119.800 -0.129 0.000 2.123 290 Q HA -0.130 4.211 4.340 0.003 0.000 0.199 290 Q C 2.036 177.957 176.000 -0.131 0.000 0.966 290 Q CA 1.212 56.990 55.803 -0.041 0.000 0.845 290 Q CB -0.107 28.598 28.738 -0.055 0.000 0.907 290 Q HN 0.303 nan 8.270 nan 0.000 0.439 291 K N -0.067 120.125 120.400 -0.348 0.000 2.354 291 K HA 0.121 4.442 4.320 0.003 0.000 0.194 291 K C 1.324 177.718 176.600 -0.342 0.000 1.045 291 K CA 0.461 56.503 56.287 -0.407 0.000 1.026 291 K CB 0.776 32.800 32.500 -0.794 0.000 0.866 291 K HN 0.182 nan 8.250 nan 0.000 0.530 292 E N -1.622 118.357 120.200 -0.368 0.000 2.629 292 E HA 0.085 4.437 4.350 0.003 0.000 0.197 292 E C 1.295 177.733 176.600 -0.269 0.000 0.955 292 E CA -0.003 56.256 56.400 -0.235 0.000 1.191 292 E CB -0.214 29.407 29.700 -0.131 0.000 1.175 292 E HN 0.064 nan 8.360 nan 0.000 0.501 293 F N 1.510 121.023 119.950 -0.730 0.000 2.051 293 F HA -0.158 4.370 4.527 0.002 0.000 0.296 293 F C 1.942 177.498 175.800 -0.408 0.000 1.122 293 F CA 1.520 59.061 58.000 -0.765 0.000 1.201 293 F CB -0.239 38.124 39.000 -1.062 0.000 0.978 293 F HN -0.104 nan 8.300 nan 0.000 0.472 294 F N 0.731 120.473 119.950 -0.347 0.000 2.134 294 F HA -0.043 4.486 4.527 0.003 0.000 0.299 294 F C -0.456 175.199 175.800 -0.242 0.000 1.097 294 F CA 1.344 59.145 58.000 -0.332 0.000 1.264 294 F CB -2.339 36.596 39.000 -0.109 0.000 1.001 294 F HN 0.047 nan 8.300 nan 0.000 0.479 295 P HA -0.191 nan 4.420 nan 0.000 0.217 295 P C 1.469 178.724 177.300 -0.074 0.000 1.150 295 P CA 1.571 64.652 63.100 -0.031 0.000 0.832 295 P CB -0.096 31.582 31.700 -0.037 0.000 0.787 296 E N -0.070 120.057 120.200 -0.121 0.000 2.077 296 E HA -0.158 4.194 4.350 0.003 0.000 0.193 296 E C 1.924 178.422 176.600 -0.170 0.000 0.989 296 E CA 0.907 57.239 56.400 -0.114 0.000 0.800 296 E CB -0.531 29.134 29.700 -0.059 0.000 0.746 296 E HN 0.130 nan 8.360 nan 0.000 0.452 297 L N 0.609 121.654 121.223 -0.297 0.000 2.046 297 L HA -0.225 4.117 4.340 0.003 0.000 0.208 297 L C 2.919 179.691 176.870 -0.162 0.000 1.077 297 L CA 1.500 56.166 54.840 -0.290 0.000 0.747 297 L CB -0.588 41.229 42.059 -0.403 0.000 0.896 297 L HN 0.340 nan 8.230 nan 0.000 0.432 298 Q N 0.102 119.850 119.800 -0.087 0.000 2.061 298 Q HA -0.246 4.096 4.340 0.003 0.000 0.204 298 Q C 1.783 177.748 176.000 -0.059 0.000 0.984 298 Q CA 1.973 57.748 55.803 -0.047 0.000 0.846 298 Q CB 0.077 28.814 28.738 -0.002 0.000 0.902 298 Q HN 0.461 nan 8.270 nan 0.000 0.421 299 D N 0.345 120.710 120.400 -0.060 0.000 2.104 299 D HA -0.167 4.474 4.640 0.003 0.000 0.194 299 D C 2.003 178.266 176.300 -0.062 0.000 0.994 299 D CA 1.017 54.986 54.000 -0.051 0.000 0.830 299 D CB -0.252 40.522 40.800 -0.044 0.000 0.959 299 D HN 0.288 nan 8.370 nan 0.000 0.452 300 L N 0.418 121.592 121.223 -0.082 0.000 2.056 300 L HA -0.172 4.169 4.340 0.003 0.000 0.207 300 L C 2.229 179.045 176.870 -0.092 0.000 1.078 300 L CA 0.907 55.695 54.840 -0.087 0.000 0.749 300 L CB -0.468 41.530 42.059 -0.103 0.000 0.901 300 L HN 0.011 nan 8.230 nan 0.000 0.433 301 N N 0.452 119.085 118.700 -0.112 0.000 2.104 301 N HA -0.231 4.511 4.740 0.003 0.000 0.190 301 N C 1.737 177.199 175.510 -0.080 0.000 1.024 301 N CA 1.558 54.538 53.050 -0.117 0.000 0.853 301 N CB 0.017 38.416 38.487 -0.148 0.000 1.008 301 N HN 0.290 nan 8.380 nan 0.000 0.424 302 E N -0.554 119.609 120.200 -0.062 0.000 2.204 302 E HA -0.134 4.217 4.350 0.003 0.000 0.195 302 E C 0.997 177.573 176.600 -0.040 0.000 0.990 302 E CA 0.712 57.086 56.400 -0.043 0.000 0.821 302 E CB -0.000 29.680 29.700 -0.033 0.000 0.750 302 E HN 0.474 nan 8.360 nan 0.000 0.477 303 R N -0.180 120.293 120.500 -0.045 0.000 2.515 303 R HA 0.156 4.498 4.340 0.003 0.000 0.294 303 R C 0.719 176.992 176.300 -0.044 0.000 1.021 303 R CA 0.665 56.741 56.100 -0.040 0.000 1.081 303 R CB -0.015 30.264 30.300 -0.034 0.000 1.263 303 R HN 0.114 nan 8.270 nan 0.000 0.557 304 G N 1.378 110.147 108.800 -0.052 0.000 2.160 304 G HA2 -0.317 3.645 3.960 0.003 0.000 0.251 304 G HA3 -0.317 3.645 3.960 0.003 0.000 0.251 304 G C 0.328 175.193 174.900 -0.059 0.000 1.008 304 G CA 0.622 45.690 45.100 -0.054 0.000 0.724 304 G HN 0.532 nan 8.290 nan 0.000 0.514 305 E N -1.185 118.975 120.200 -0.066 0.000 2.481 305 E HA 0.514 4.865 4.350 0.003 0.000 0.198 305 E C 0.721 177.275 176.600 -0.078 0.000 1.027 305 E CA 0.041 56.402 56.400 -0.065 0.000 0.900 305 E CB 0.707 30.371 29.700 -0.060 0.000 0.993 305 E HN 0.632 nan 8.360 nan 0.000 0.482 306 I N 0.021 120.532 120.570 -0.099 0.000 2.802 306 I HA 0.242 4.414 4.170 0.003 0.000 0.298 306 I C -1.664 174.367 176.117 -0.144 0.000 1.176 306 I CA -0.936 60.292 61.300 -0.120 0.000 1.025 306 I CB 1.996 39.909 38.000 -0.145 0.000 1.243 306 I HN -0.215 nan 8.210 nan 0.000 0.424 307 N N 7.526 126.140 118.700 -0.143 0.000 2.527 307 N HA 0.410 5.152 4.740 0.003 0.000 0.236 307 N C -1.630 173.738 175.510 -0.237 0.000 0.999 307 N CA -0.212 52.744 53.050 -0.158 0.000 0.935 307 N CB 0.651 39.076 38.487 -0.104 0.000 1.132 307 N HN 0.486 nan 8.380 nan 0.000 0.511 308 L N 3.694 124.697 121.223 -0.366 0.000 2.280 308 L HA 0.454 4.796 4.340 0.003 0.000 0.287 308 L C 0.170 176.692 176.870 -0.579 0.000 1.023 308 L CA -0.538 53.897 54.840 -0.675 0.000 0.819 308 L CB 0.970 42.362 42.059 -1.113 0.000 1.212 308 L HN 0.506 nan 8.230 nan 0.000 0.420 309 E N 2.197 122.137 120.200 -0.433 0.000 2.449 309 E HA 0.671 5.022 4.350 0.003 0.000 0.278 309 E C -1.502 174.934 176.600 -0.272 0.000 0.992 309 E CA -0.869 55.341 56.400 -0.316 0.000 0.807 309 E CB 1.964 31.595 29.700 -0.115 0.000 1.350 309 E HN 0.095 nan 8.360 nan 0.000 0.462 310 F N 0.193 120.250 119.950 0.178 0.000 2.631 310 F HA 0.526 5.055 4.527 0.003 0.000 0.350 310 F C 0.130 175.989 175.800 0.099 0.000 1.080 310 F CA -0.566 57.523 58.000 0.148 0.000 1.026 310 F CB 1.454 40.519 39.000 0.108 0.000 1.347 310 F HN 0.630 nan 8.300 nan 0.000 0.501 311 D N 0.000 120.589 120.400 0.315 0.000 6.856 311 D HA 0.000 4.642 4.640 0.003 0.000 0.175 311 D CA 0.000 54.116 54.000 0.193 0.000 0.868 311 D CB 0.000 40.881 40.800 0.135 0.000 0.688 311 D HN 0.000 nan 8.370 nan 0.000 0.683