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 3hph_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVENIPLAEE EHNKWHQDAV SLHLEFGIPR TAAEDIVQQC DVCQXXXXXX DATA SEQUENCE XXXXSNKRGI DHWQVDYTHY EDKIILVWVE TNSGLIYAER VKGETGQEFR DATA SEQUENCE VQTMKWYAMF APKSLQSDNG PAFVAESTQL LMKYLGIEHT TGIXXXXQSQ DATA SEQUENCE ALVERTHQTL KNTLEKLIPM FNAFESALAG TLITLNIKRK GGLGTSPMDI DATA SEQUENCE FIFNKEQQRI QQQSKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 V N -0.263 119.679 119.914 0.047 0.000 3.636 2 V HA 0.615 4.741 4.120 0.010 0.000 0.279 2 V C 1.002 177.109 176.094 0.022 0.000 1.263 2 V CA 2.230 64.552 62.300 0.036 0.000 1.182 2 V CB -1.470 30.367 31.823 0.023 0.000 0.955 2 V HN 1.911 nan 8.190 nan 0.000 0.443 3 E N -0.016 120.199 120.200 0.025 0.000 2.609 3 E HA 0.292 4.648 4.350 0.010 0.000 0.208 3 E C 0.761 177.372 176.600 0.019 0.000 1.013 3 E CA 0.294 56.704 56.400 0.016 0.000 1.093 3 E CB -0.131 29.577 29.700 0.014 0.000 1.129 3 E HN 0.651 nan 8.360 nan 0.000 0.450 4 N N -0.657 118.060 118.700 0.027 0.000 2.160 4 N HA 0.236 4.982 4.740 0.010 0.000 0.226 4 N C 1.189 176.690 175.510 -0.015 0.000 1.256 4 N CA -0.124 52.946 53.050 0.033 0.000 0.890 4 N CB 0.059 38.603 38.487 0.094 0.000 1.116 4 N HN 0.418 nan 8.380 nan 0.000 0.517 5 I N 1.773 122.329 120.570 -0.024 0.000 2.151 5 I HA -0.181 3.995 4.170 0.010 0.000 0.243 5 I C -0.632 175.424 176.117 -0.102 0.000 1.080 5 I CA 1.301 62.566 61.300 -0.059 0.000 1.339 5 I CB -1.200 36.778 38.000 -0.037 0.000 1.039 5 I HN 0.124 nan 8.210 nan 0.000 0.409 6 P HA -0.222 nan 4.420 nan 0.000 0.216 6 P C 1.947 179.173 177.300 -0.123 0.000 1.153 6 P CA 1.533 64.585 63.100 -0.080 0.000 0.858 6 P CB -0.096 31.575 31.700 -0.049 0.000 0.789 7 L N -0.009 121.127 121.223 -0.144 0.000 2.046 7 L HA -0.095 4.251 4.340 0.010 0.000 0.208 7 L C 2.539 179.123 176.870 -0.477 0.000 1.077 7 L CA 2.080 56.792 54.840 -0.213 0.000 0.747 7 L CB -1.535 40.451 42.059 -0.120 0.000 0.896 7 L HN -0.084 nan 8.230 nan 0.000 0.432 8 A N -0.996 121.452 122.820 -0.620 0.000 1.902 8 A HA -0.256 4.070 4.320 0.010 0.000 0.217 8 A C 2.328 179.716 177.584 -0.327 0.000 1.181 8 A CA 1.719 53.302 52.037 -0.757 0.000 0.623 8 A CB -0.672 18.038 19.000 -0.482 0.000 0.818 8 A HN 0.615 nan 8.150 nan 0.000 0.443 9 E N -0.205 119.874 120.200 -0.202 0.000 2.047 9 E HA -0.245 4.111 4.350 0.010 0.000 0.191 9 E C 2.042 178.587 176.600 -0.091 0.000 0.987 9 E CA 1.282 57.618 56.400 -0.106 0.000 0.799 9 E CB -0.219 29.430 29.700 -0.084 0.000 0.752 9 E HN 0.744 nan 8.360 nan 0.000 0.449 10 E N -0.034 120.092 120.200 -0.123 0.000 2.110 10 E HA -0.225 4.131 4.350 0.010 0.000 0.193 10 E C 1.819 178.346 176.600 -0.122 0.000 0.988 10 E CA 1.117 57.453 56.400 -0.107 0.000 0.804 10 E CB 0.118 29.764 29.700 -0.091 0.000 0.745 10 E HN 0.227 nan 8.360 nan 0.000 0.458 11 E N -0.325 119.800 120.200 -0.126 0.000 2.122 11 E HA -0.143 4.213 4.350 0.010 0.000 0.190 11 E C 1.888 178.459 176.600 -0.047 0.000 0.977 11 E CA 0.890 57.273 56.400 -0.028 0.000 0.820 11 E CB -0.391 29.384 29.700 0.126 0.000 0.770 11 E HN 0.478 nan 8.360 nan 0.000 0.462 12 H N 1.373 120.356 119.070 -0.144 0.000 2.387 12 H HA -0.052 4.510 4.556 0.009 0.000 0.299 12 H C 1.589 176.622 175.328 -0.493 0.000 1.090 12 H CA 1.869 57.806 56.048 -0.184 0.000 1.332 12 H CB 0.082 29.774 29.762 -0.117 0.000 1.386 12 H HN -0.017 nan 8.280 nan 0.000 0.516 13 N N -0.172 118.313 118.700 -0.359 0.000 2.443 13 N HA -0.083 4.663 4.740 0.010 0.000 0.184 13 N C 1.262 176.429 175.510 -0.571 0.000 1.037 13 N CA 1.010 53.804 53.050 -0.426 0.000 0.896 13 N CB 0.064 38.457 38.487 -0.155 0.000 0.959 13 N HN 0.491 nan 8.380 nan 0.000 0.442 14 K N -1.833 118.165 120.400 -0.669 0.000 2.141 14 K HA 0.091 4.417 4.320 0.010 0.000 0.202 14 K C 1.033 177.049 176.600 -0.974 0.000 1.045 14 K CA 0.789 56.525 56.287 -0.919 0.000 0.971 14 K CB 0.105 31.856 32.500 -1.249 0.000 0.795 14 K HN 0.234 nan 8.250 nan 0.000 0.459 15 W N -0.538 120.596 121.300 -0.278 0.000 2.940 15 W HA 0.183 4.847 4.660 0.008 0.000 0.297 15 W C -0.291 176.156 176.519 -0.120 0.000 1.149 15 W CA -0.472 56.801 57.345 -0.120 0.000 1.564 15 W CB 0.561 29.992 29.460 -0.049 0.000 1.010 15 W HN 0.113 nan 8.180 nan 0.000 0.578 16 H N 1.475 120.422 119.070 -0.204 0.000 2.791 16 H HA -0.157 4.406 4.556 0.010 0.000 0.302 16 H C 0.780 176.104 175.328 -0.007 0.000 1.198 16 H CA 1.176 56.968 56.048 -0.426 0.000 1.145 16 H CB -1.968 27.636 29.762 -0.264 0.000 1.385 16 H HN 0.351 nan 8.280 nan 0.000 0.409 17 Q N 1.587 121.494 119.800 0.178 0.000 2.454 17 Q HA 0.158 4.503 4.340 0.010 0.000 0.247 17 Q C 0.430 176.615 176.000 0.310 0.000 1.028 17 Q CA 0.214 56.159 55.803 0.236 0.000 0.910 17 Q CB 1.187 30.058 28.738 0.223 0.000 1.276 17 Q HN 0.418 nan 8.270 nan 0.000 0.489 18 D N 0.545 121.075 120.400 0.218 0.000 2.447 18 D HA 0.267 4.913 4.640 0.010 0.000 0.265 18 D C 0.658 177.054 176.300 0.160 0.000 1.250 18 D CA 0.088 54.199 54.000 0.184 0.000 1.046 18 D CB 0.189 41.065 40.800 0.127 0.000 1.095 18 D HN 0.555 nan 8.370 nan 0.000 0.555 19 A N -0.443 122.441 122.820 0.108 0.000 1.968 19 A HA 0.004 4.330 4.320 0.010 0.000 0.217 19 A C 2.325 179.991 177.584 0.137 0.000 1.169 19 A CA 1.180 53.272 52.037 0.091 0.000 0.638 19 A CB -0.844 18.180 19.000 0.040 0.000 0.812 19 A HN 0.358 nan 8.150 nan 0.000 0.446 20 V N -0.031 119.961 119.914 0.130 0.000 2.295 20 V HA -0.236 3.890 4.120 0.010 0.000 0.246 20 V C 2.807 178.994 176.094 0.156 0.000 1.049 20 V CA 2.366 64.759 62.300 0.155 0.000 1.024 20 V CB -0.833 31.060 31.823 0.117 0.000 0.648 20 V HN 0.563 nan 8.190 nan 0.000 0.447 21 S N 0.134 115.915 115.700 0.135 0.000 2.353 21 S HA -0.184 4.292 4.470 0.010 0.000 0.222 21 S C 1.913 176.616 174.600 0.172 0.000 1.035 21 S CA 1.760 60.033 58.200 0.121 0.000 1.025 21 S CB -0.449 62.825 63.200 0.124 0.000 0.902 21 S HN 0.462 nan 8.310 nan 0.000 0.440 22 L N 0.634 122.013 121.223 0.260 0.000 2.042 22 L HA -0.187 4.159 4.340 0.010 0.000 0.210 22 L C 2.574 179.671 176.870 0.379 0.000 1.076 22 L CA 1.745 56.824 54.840 0.399 0.000 0.749 22 L CB -0.776 41.458 42.059 0.291 0.000 0.893 22 L HN 0.379 nan 8.230 nan 0.000 0.432 23 H N 0.583 119.747 119.070 0.157 0.000 2.319 23 H HA -0.177 4.384 4.556 0.009 0.000 0.299 23 H C 2.082 177.468 175.328 0.097 0.000 1.092 23 H CA 1.876 57.992 56.048 0.114 0.000 1.302 23 H CB -0.230 29.576 29.762 0.073 0.000 1.373 23 H HN 0.181 nan 8.280 nan 0.000 0.497 24 L N -0.223 120.954 121.223 -0.077 0.000 2.072 24 L HA -0.058 4.288 4.340 0.010 0.000 0.205 24 L C 2.709 179.485 176.870 -0.156 0.000 1.079 24 L CA 1.601 56.332 54.840 -0.182 0.000 0.752 24 L CB -0.388 41.613 42.059 -0.096 0.000 0.906 24 L HN 0.392 nan 8.230 nan 0.000 0.436 25 E N 0.044 120.128 120.200 -0.194 0.000 2.072 25 E HA -0.170 4.186 4.350 0.010 0.000 0.190 25 E C 1.663 177.954 176.600 -0.515 0.000 0.982 25 E CA 1.321 57.434 56.400 -0.477 0.000 0.803 25 E CB 0.134 29.329 29.700 -0.841 0.000 0.755 25 E HN 0.426 nan 8.360 nan 0.000 0.453 26 F N -1.398 118.569 119.950 0.029 0.000 2.724 26 F HA 0.376 4.908 4.527 0.009 0.000 0.306 26 F C 1.517 177.344 175.800 0.045 0.000 1.100 26 F CA 0.440 58.464 58.000 0.040 0.000 1.255 26 F CB 1.334 40.366 39.000 0.054 0.000 1.072 26 F HN 0.191 nan 8.300 nan 0.000 0.589 27 G N 1.696 110.604 108.800 0.180 0.000 2.179 27 G HA2 -0.320 3.646 3.960 0.010 0.000 0.260 27 G HA3 -0.320 3.646 3.960 0.010 0.000 0.260 27 G C 0.508 175.535 174.900 0.212 0.000 0.977 27 G CA 0.226 45.413 45.100 0.145 0.000 0.641 27 G HN 0.493 nan 8.290 nan 0.000 0.533 28 I N -0.828 119.890 120.570 0.248 0.000 2.882 28 I HA 0.605 4.781 4.170 0.010 0.000 0.286 28 I C -1.936 174.264 176.117 0.139 0.000 1.139 28 I CA -2.184 59.217 61.300 0.169 0.000 1.379 28 I CB 0.450 38.525 38.000 0.125 0.000 1.410 28 I HN -0.092 nan 8.210 nan 0.000 0.594 29 P HA 0.122 nan 4.420 nan 0.000 0.268 29 P C -0.017 177.195 177.300 -0.147 0.000 1.205 29 P CA -0.247 62.806 63.100 -0.079 0.000 0.771 29 P CB 0.736 32.407 31.700 -0.049 0.000 0.858 30 R N 2.468 122.787 120.500 -0.301 0.000 2.134 30 R HA -0.181 4.165 4.340 0.010 0.000 0.248 30 R C 1.757 177.992 176.300 -0.108 0.000 1.143 30 R CA 2.535 58.489 56.100 -0.243 0.000 0.957 30 R CB -1.674 28.478 30.300 -0.246 0.000 0.867 30 R HN 0.440 nan 8.270 nan 0.000 0.441 31 T N 0.016 114.517 114.554 -0.087 0.000 2.652 31 T HA -0.169 4.187 4.350 0.010 0.000 0.267 31 T C 1.715 176.388 174.700 -0.045 0.000 1.039 31 T CA 1.886 63.954 62.100 -0.053 0.000 1.153 31 T CB -0.575 68.267 68.868 -0.043 0.000 0.863 31 T HN 0.482 nan 8.240 nan 0.000 0.428 32 A N 1.152 123.947 122.820 -0.043 0.000 1.933 32 A HA 0.144 4.470 4.320 0.010 0.000 0.218 32 A C 2.591 180.152 177.584 -0.038 0.000 1.175 32 A CA 1.899 53.915 52.037 -0.035 0.000 0.628 32 A CB -1.006 17.980 19.000 -0.023 0.000 0.814 32 A HN 0.522 nan 8.150 nan 0.000 0.444 33 A N -0.013 122.789 122.820 -0.029 0.000 1.855 33 A HA -0.170 4.156 4.320 0.010 0.000 0.215 33 A C 1.908 179.466 177.584 -0.044 0.000 1.191 33 A CA 1.619 53.648 52.037 -0.014 0.000 0.613 33 A CB -0.591 18.428 19.000 0.032 0.000 0.829 33 A HN 0.615 nan 8.150 nan 0.000 0.442 34 E N -0.202 119.974 120.200 -0.040 0.000 2.118 34 E HA -0.209 4.147 4.350 0.010 0.000 0.195 34 E C 1.574 178.140 176.600 -0.056 0.000 0.992 34 E CA 1.077 57.451 56.400 -0.043 0.000 0.804 34 E CB -0.253 29.428 29.700 -0.033 0.000 0.741 34 E HN 0.515 nan 8.360 nan 0.000 0.458 35 D N 0.770 121.138 120.400 -0.054 0.000 2.126 35 D HA -0.199 4.447 4.640 0.010 0.000 0.190 35 D C 1.894 178.146 176.300 -0.081 0.000 1.001 35 D CA 1.135 55.102 54.000 -0.055 0.000 0.841 35 D CB -0.259 40.512 40.800 -0.048 0.000 0.949 35 D HN 0.160 nan 8.370 nan 0.000 0.446 36 I N -0.068 120.431 120.570 -0.119 0.000 2.226 36 I HA -0.232 3.943 4.170 0.010 0.000 0.245 36 I C 2.397 178.334 176.117 -0.299 0.000 1.100 36 I CA 0.610 61.793 61.300 -0.195 0.000 1.374 36 I CB -0.148 37.716 38.000 -0.228 0.000 1.057 36 I HN -0.072 nan 8.210 nan 0.000 0.413 37 V N 0.363 120.106 119.914 -0.285 0.000 2.323 37 V HA -0.282 3.844 4.120 0.010 0.000 0.244 37 V C 3.004 179.052 176.094 -0.076 0.000 1.041 37 V CA 2.282 64.443 62.300 -0.232 0.000 1.025 37 V CB -1.328 30.430 31.823 -0.108 0.000 0.656 37 V HN 0.586 nan 8.190 nan 0.000 0.451 38 Q N -0.244 119.521 119.800 -0.058 0.000 2.170 38 Q HA -0.212 4.134 4.340 0.010 0.000 0.203 38 Q C 1.959 177.949 176.000 -0.017 0.000 0.976 38 Q CA 2.112 57.900 55.803 -0.025 0.000 0.858 38 Q CB -1.058 27.666 28.738 -0.023 0.000 0.907 38 Q HN 0.837 nan 8.270 nan 0.000 0.433 39 Q N -0.984 118.797 119.800 -0.031 0.000 2.222 39 Q HA 0.488 4.834 4.340 0.010 0.000 0.206 39 Q C 0.762 176.766 176.000 0.008 0.000 0.877 39 Q CA 0.354 56.148 55.803 -0.014 0.000 0.958 39 Q CB -0.884 27.841 28.738 -0.023 0.000 1.075 39 Q HN 0.872 nan 8.270 nan 0.000 0.483 40 C N 0.689 120.007 119.300 0.030 0.000 2.273 40 C HA 0.516 4.982 4.460 0.010 0.000 0.328 40 C C 0.451 175.497 174.990 0.093 0.000 1.275 40 C CA -0.383 58.703 59.018 0.114 0.000 1.704 40 C CB 0.547 28.456 27.740 0.282 0.000 2.326 40 C HN 0.630 nan 8.230 nan 0.000 0.517 41 D N 2.790 123.233 120.400 0.071 0.000 2.277 41 D HA -0.055 4.591 4.640 0.010 0.000 0.208 41 D C 2.029 178.336 176.300 0.012 0.000 0.962 41 D CA 0.954 54.975 54.000 0.034 0.000 0.865 41 D CB 0.347 41.161 40.800 0.022 0.000 0.939 41 D HN 0.552 nan 8.370 nan 0.000 0.510 42 V N 0.502 120.415 119.914 -0.002 0.000 2.295 42 V HA -0.209 3.916 4.120 0.010 0.000 0.246 42 V C 1.743 177.790 176.094 -0.078 0.000 1.049 42 V CA 0.950 63.190 62.300 -0.101 0.000 1.024 42 V CB -0.531 31.107 31.823 -0.309 0.000 0.648 42 V HN 0.225 nan 8.190 nan 0.000 0.447 43 C N 1.690 120.995 119.300 0.008 0.000 3.297 43 C HA 0.459 4.925 4.460 0.010 0.000 0.533 43 C C 0.582 175.596 174.990 0.040 0.000 1.228 43 C CA -0.052 58.999 59.018 0.055 0.000 1.402 43 C CB -2.316 25.530 27.740 0.175 0.000 1.728 43 C HN 0.574 nan 8.230 nan 0.000 0.637 56 N N 0.826 119.561 118.700 0.058 0.000 2.453 56 N HA 0.396 5.142 4.740 0.010 0.000 0.267 56 N C -0.362 175.189 175.510 0.069 0.000 1.482 56 N CA 0.781 53.868 53.050 0.063 0.000 0.841 56 N CB 0.898 39.407 38.487 0.037 0.000 1.408 56 N HN 0.693 nan 8.380 nan 0.000 0.490 57 K N 1.329 121.769 120.400 0.067 0.000 2.527 57 K HA 0.053 4.379 4.320 0.010 0.000 0.278 57 K C 0.327 176.982 176.600 0.091 0.000 0.981 57 K CA 0.312 56.628 56.287 0.048 0.000 1.009 57 K CB -0.106 32.385 32.500 -0.015 0.000 0.895 57 K HN 0.505 nan 8.250 nan 0.000 0.493 58 R N 0.050 120.595 120.500 0.074 0.000 2.598 58 R HA 0.767 5.113 4.340 0.010 0.000 0.279 58 R C 0.003 176.353 176.300 0.083 0.000 0.984 58 R CA -0.144 56.016 56.100 0.099 0.000 0.999 58 R CB 1.714 32.054 30.300 0.067 0.000 1.114 58 R HN 0.789 nan 8.270 nan 0.000 0.493 59 G N 2.582 111.457 108.800 0.125 0.000 2.759 59 G HA2 0.401 4.367 3.960 0.010 0.000 0.297 59 G HA3 0.401 4.367 3.960 0.010 0.000 0.297 59 G C -1.168 173.811 174.900 0.131 0.000 1.434 59 G CA -0.979 44.188 45.100 0.111 0.000 0.980 59 G HN 0.466 nan 8.290 nan 0.000 0.531 60 I N 2.014 122.645 120.570 0.103 0.000 2.668 60 I HA 0.089 4.265 4.170 0.010 0.000 0.285 60 I C 0.556 176.756 176.117 0.138 0.000 1.168 60 I CA 0.711 62.067 61.300 0.094 0.000 1.424 60 I CB 0.564 38.601 38.000 0.060 0.000 1.377 60 I HN 0.611 nan 8.210 nan 0.000 0.560 61 D N 2.716 123.217 120.400 0.168 0.000 2.983 61 D HA -0.288 4.358 4.640 0.010 0.000 0.225 61 D C 0.060 176.618 176.300 0.431 0.000 1.174 61 D CA 0.878 55.069 54.000 0.319 0.000 0.831 61 D CB -1.577 39.374 40.800 0.253 0.000 1.104 61 D HN 0.678 nan 8.370 nan 0.000 0.421 62 H N -0.687 118.496 119.070 0.188 0.000 2.594 62 H HA 0.441 5.002 4.556 0.008 0.000 0.304 62 H C -0.664 174.772 175.328 0.181 0.000 1.068 62 H CA -0.277 55.913 56.048 0.235 0.000 1.308 62 H CB 0.299 30.144 29.762 0.137 0.000 1.409 62 H HN -0.023 nan 8.280 nan 0.000 0.460 63 W N 3.358 124.557 121.300 -0.169 0.000 2.578 63 W HA 0.473 5.139 4.660 0.010 0.000 0.353 63 W C -0.298 176.046 176.519 -0.291 0.000 1.088 63 W CA -0.615 56.693 57.345 -0.060 0.000 1.235 63 W CB 1.181 30.849 29.460 0.346 0.000 1.362 63 W HN 0.533 nan 8.180 nan 0.000 0.592 64 Q N 0.797 120.610 119.800 0.023 0.000 2.301 64 Q HA 0.721 5.067 4.340 0.010 0.000 0.267 64 Q C -1.479 174.446 176.000 -0.125 0.000 1.035 64 Q CA -1.114 54.630 55.803 -0.099 0.000 0.856 64 Q CB 2.923 31.594 28.738 -0.113 0.000 1.337 64 Q HN 0.333 nan 8.270 nan 0.000 0.450 65 V N 1.333 121.033 119.914 -0.357 0.000 2.808 65 V HA 0.526 4.652 4.120 0.010 0.000 0.308 65 V C -1.938 173.839 176.094 -0.528 0.000 1.099 65 V CA -0.327 61.612 62.300 -0.602 0.000 0.920 65 V CB 2.251 33.380 31.823 -1.156 0.000 1.014 65 V HN 0.846 nan 8.190 nan 0.000 0.425 66 D N 3.235 123.444 120.400 -0.319 0.000 2.602 66 D HA 0.458 5.103 4.640 0.010 0.000 0.236 66 D C -1.537 174.736 176.300 -0.044 0.000 1.209 66 D CA -0.166 53.815 54.000 -0.032 0.000 0.831 66 D CB 1.925 42.830 40.800 0.175 0.000 1.478 66 D HN 0.429 nan 8.370 nan 0.000 0.438 67 Y N 0.183 120.527 120.300 0.073 0.000 2.307 67 Y HA 0.530 5.085 4.550 0.008 0.000 0.324 67 Y C 1.083 176.851 175.900 -0.221 0.000 1.238 67 Y CA -0.032 58.016 58.100 -0.087 0.000 1.280 67 Y CB 1.776 40.157 38.460 -0.130 0.000 1.248 67 Y HN 0.129 nan 8.280 nan 0.000 0.508 68 T N 0.367 114.796 114.554 -0.208 0.000 2.841 68 T HA 0.495 4.851 4.350 0.010 0.000 0.296 68 T C -1.916 172.595 174.700 -0.315 0.000 1.166 68 T CA -0.824 61.071 62.100 -0.343 0.000 1.007 68 T CB 0.627 69.018 68.868 -0.795 0.000 1.253 68 T HN 0.594 nan 8.240 nan 0.000 0.511 69 H N 0.637 119.671 119.070 -0.060 0.000 2.529 69 H HA 0.523 5.084 4.556 0.009 0.000 0.348 69 H C -1.582 173.785 175.328 0.066 0.000 1.079 69 H CA -0.367 55.678 56.048 -0.005 0.000 1.198 69 H CB 1.159 30.896 29.762 -0.043 0.000 1.521 69 H HN 0.516 nan 8.280 nan 0.000 0.514 70 Y N 2.749 123.082 120.300 0.054 0.000 2.338 70 Y HA 0.256 4.811 4.550 0.008 0.000 0.328 70 Y C 0.686 176.599 175.900 0.022 0.000 0.965 70 Y CA -0.302 57.839 58.100 0.067 0.000 1.208 70 Y CB 0.158 38.701 38.460 0.138 0.000 1.132 70 Y HN 0.961 nan 8.280 nan 0.000 0.469 71 E N 1.279 121.246 120.200 -0.389 0.000 3.287 71 E HA -0.388 3.968 4.350 0.010 0.000 0.405 71 E C 0.456 177.004 176.600 -0.088 0.000 1.541 71 E CA 2.171 58.421 56.400 -0.249 0.000 1.405 71 E CB -0.696 28.858 29.700 -0.243 0.000 1.576 71 E HN 0.882 nan 8.360 nan 0.000 0.474 72 D N 0.831 121.190 120.400 -0.069 0.000 2.367 72 D HA 0.063 4.709 4.640 0.010 0.000 0.207 72 D C 0.053 176.317 176.300 -0.060 0.000 1.034 72 D CA 0.377 54.349 54.000 -0.047 0.000 0.861 72 D CB 0.122 40.889 40.800 -0.054 0.000 0.943 72 D HN -0.046 nan 8.370 nan 0.000 0.515 73 K N 0.622 120.946 120.400 -0.126 0.000 2.326 73 K HA 0.388 4.714 4.320 0.010 0.000 0.275 73 K C 0.022 176.551 176.600 -0.117 0.000 1.018 73 K CA -0.018 56.135 56.287 -0.224 0.000 0.962 73 K CB 1.231 33.378 32.500 -0.588 0.000 0.953 73 K HN 0.108 nan 8.250 nan 0.000 0.475 74 I N 4.271 124.759 120.570 -0.138 0.000 2.377 74 I HA 0.364 4.539 4.170 0.010 0.000 0.293 74 I C -0.371 175.698 176.117 -0.081 0.000 0.987 74 I CA -0.628 60.545 61.300 -0.212 0.000 1.185 74 I CB 0.996 38.860 38.000 -0.227 0.000 1.341 74 I HN 0.343 nan 8.210 nan 0.000 0.455 75 I N 6.646 127.171 120.570 -0.075 0.000 2.436 75 I HA 0.296 4.472 4.170 0.010 0.000 0.289 75 I C -0.789 175.330 176.117 0.003 0.000 1.010 75 I CA -0.805 60.506 61.300 0.018 0.000 1.098 75 I CB 2.065 40.100 38.000 0.057 0.000 1.266 75 I HN 0.323 nan 8.210 nan 0.000 0.434 76 L N 8.173 129.395 121.223 -0.001 0.000 2.265 76 L HA 0.503 4.849 4.340 0.010 0.000 0.288 76 L C -0.654 176.144 176.870 -0.119 0.000 1.058 76 L CA -0.079 54.660 54.840 -0.168 0.000 0.809 76 L CB 1.168 43.142 42.059 -0.143 0.000 1.179 76 L HN 0.340 nan 8.230 nan 0.000 0.429 77 V N 5.357 125.166 119.914 -0.174 0.000 2.409 77 V HA 0.404 4.530 4.120 0.010 0.000 0.291 77 V C -0.972 175.037 176.094 -0.142 0.000 1.020 77 V CA -0.484 61.815 62.300 -0.002 0.000 0.848 77 V CB 1.262 33.193 31.823 0.181 0.000 0.990 77 V HN 0.735 nan 8.190 nan 0.000 0.430 78 W N 3.672 125.011 121.300 0.065 0.000 2.573 78 W HA 0.766 5.433 4.660 0.012 0.000 0.326 78 W C -0.382 176.297 176.519 0.267 0.000 1.049 78 W CA -0.858 56.576 57.345 0.147 0.000 1.220 78 W CB 1.754 31.327 29.460 0.187 0.000 1.373 78 W HN 0.380 nan 8.180 nan 0.000 0.507 79 V N 3.299 123.453 119.914 0.399 0.000 2.686 79 V HA 0.358 4.484 4.120 0.010 0.000 0.306 79 V C -0.595 175.294 176.094 -0.342 0.000 1.065 79 V CA -0.865 61.466 62.300 0.051 0.000 0.894 79 V CB 1.700 33.498 31.823 -0.041 0.000 1.004 79 V HN 0.517 nan 8.190 nan 0.000 0.424 80 E N 3.521 123.102 120.200 -1.031 0.000 2.217 80 E HA 0.135 4.490 4.350 0.010 0.000 0.279 80 E C 1.094 177.366 176.600 -0.548 0.000 1.068 80 E CA 0.468 56.041 56.400 -1.378 0.000 0.882 80 E CB 1.700 30.398 29.700 -1.669 0.000 1.039 80 E HN 0.970 nan 8.360 nan 0.000 0.418 81 T N 1.226 115.574 114.554 -0.344 0.000 3.113 81 T HA -0.108 4.248 4.350 0.010 0.000 0.263 81 T C 1.191 175.848 174.700 -0.072 0.000 1.143 81 T CA 1.068 63.090 62.100 -0.129 0.000 1.090 81 T CB 0.093 68.971 68.868 0.016 0.000 0.922 81 T HN 0.360 nan 8.240 nan 0.000 0.521 82 N N 1.584 120.232 118.700 -0.086 0.000 2.513 82 N HA -0.025 4.721 4.740 0.010 0.000 0.196 82 N C 1.938 177.442 175.510 -0.010 0.000 1.041 82 N CA 1.077 54.121 53.050 -0.010 0.000 0.916 82 N CB -0.038 38.470 38.487 0.036 0.000 1.172 82 N HN 0.374 nan 8.380 nan 0.000 0.444 83 S N -1.177 114.515 115.700 -0.013 0.000 2.461 83 S HA 0.189 4.664 4.470 0.010 0.000 0.228 83 S C 1.641 176.208 174.600 -0.055 0.000 1.005 83 S CA 0.672 58.875 58.200 0.005 0.000 0.942 83 S CB -0.583 62.668 63.200 0.085 0.000 0.776 83 S HN 0.645 nan 8.310 nan 0.000 0.514 84 G N 0.759 109.485 108.800 -0.123 0.000 2.155 84 G HA2 -0.265 3.701 3.960 0.010 0.000 0.257 84 G HA3 -0.265 3.701 3.960 0.010 0.000 0.257 84 G C -0.048 174.755 174.900 -0.162 0.000 0.983 84 G CA 0.265 45.284 45.100 -0.136 0.000 0.676 84 G HN 0.626 nan 8.290 nan 0.000 0.528 85 L N 0.432 121.513 121.223 -0.236 0.000 2.543 85 L HA 0.498 4.844 4.340 0.010 0.000 0.285 85 L C 0.701 177.442 176.870 -0.215 0.000 1.236 85 L CA 0.666 55.356 54.840 -0.250 0.000 0.871 85 L CB 0.364 42.169 42.059 -0.423 0.000 1.121 85 L HN 0.238 nan 8.230 nan 0.000 0.501 86 I N 4.463 125.008 120.570 -0.041 0.000 2.646 86 I HA 0.323 4.499 4.170 0.010 0.000 0.299 86 I C -1.433 174.846 176.117 0.270 0.000 1.036 86 I CA -0.829 60.534 61.300 0.106 0.000 1.074 86 I CB 1.792 39.840 38.000 0.080 0.000 1.258 86 I HN 0.498 nan 8.210 nan 0.000 0.430 87 Y N 4.902 125.353 120.300 0.251 0.000 2.396 87 Y HA 0.786 5.342 4.550 0.010 0.000 0.332 87 Y C -1.204 174.911 175.900 0.359 0.000 1.034 87 Y CA -0.858 57.416 58.100 0.291 0.000 1.057 87 Y CB 1.703 40.364 38.460 0.334 0.000 1.220 87 Y HN 0.647 nan 8.280 nan 0.000 0.440 88 A N 4.521 127.178 122.820 -0.272 0.000 2.515 88 A HA 0.815 5.141 4.320 0.010 0.000 0.298 88 A C -1.665 175.722 177.584 -0.328 0.000 1.059 88 A CA -0.696 51.227 52.037 -0.189 0.000 0.698 88 A CB 1.997 20.983 19.000 -0.024 0.000 1.289 88 A HN 0.674 nan 8.150 nan 0.000 0.404 89 E N -0.049 120.059 120.200 -0.154 0.000 2.343 89 E HA 0.494 4.850 4.350 0.010 0.000 0.278 89 E C -0.538 176.092 176.600 0.051 0.000 0.910 89 E CA -0.601 55.756 56.400 -0.071 0.000 0.757 89 E CB 1.678 31.339 29.700 -0.065 0.000 1.218 89 E HN 0.726 nan 8.360 nan 0.000 0.435 90 R N 2.199 122.769 120.500 0.116 0.000 2.590 90 R HA 0.417 4.762 4.340 0.010 0.000 0.274 90 R C -0.649 175.707 176.300 0.093 0.000 1.061 90 R CA -0.223 55.959 56.100 0.138 0.000 1.081 90 R CB 0.359 30.785 30.300 0.210 0.000 0.984 90 R HN 0.303 nan 8.270 nan 0.000 0.448 91 V N 1.014 120.975 119.914 0.079 0.000 3.001 91 V HA 0.395 4.521 4.120 0.010 0.000 0.314 91 V C 0.596 176.717 176.094 0.044 0.000 1.099 91 V CA -1.034 61.320 62.300 0.089 0.000 0.989 91 V CB 2.170 34.090 31.823 0.162 0.000 1.040 91 V HN 0.874 nan 8.190 nan 0.000 0.434 92 K N 1.281 121.705 120.400 0.040 0.000 2.025 92 K HA 0.291 4.617 4.320 0.010 0.000 0.207 92 K C 0.888 177.479 176.600 -0.015 0.000 1.049 92 K CA 1.628 57.921 56.287 0.009 0.000 0.933 92 K CB -0.098 32.410 32.500 0.013 0.000 0.714 92 K HN 1.019 nan 8.250 nan 0.000 0.438 93 G N -0.358 108.430 108.800 -0.020 0.000 2.731 93 G HA2 0.173 4.139 3.960 0.010 0.000 0.309 93 G HA3 0.173 4.139 3.960 0.010 0.000 0.309 93 G C -1.062 173.741 174.900 -0.162 0.000 1.273 93 G CA -0.562 44.487 45.100 -0.085 0.000 0.798 93 G HN 0.034 nan 8.290 nan 0.000 0.509 94 E N 0.310 120.318 120.200 -0.321 0.000 2.499 94 E HA 0.151 4.507 4.350 0.010 0.000 0.199 94 E C 0.590 176.948 176.600 -0.403 0.000 1.016 94 E CA -0.064 55.917 56.400 -0.699 0.000 0.933 94 E CB 0.670 29.736 29.700 -1.057 0.000 1.050 94 E HN 0.545 nan 8.360 nan 0.000 0.462 95 T N -2.407 112.049 114.554 -0.163 0.000 2.926 95 T HA 0.100 4.456 4.350 0.010 0.000 0.307 95 T C 1.534 176.249 174.700 0.026 0.000 1.059 95 T CA -0.049 62.006 62.100 -0.075 0.000 1.122 95 T CB 1.630 70.482 68.868 -0.026 0.000 0.972 95 T HN 0.115 nan 8.240 nan 0.000 0.545 96 G N 0.920 109.733 108.800 0.022 0.000 2.505 96 G HA2 -0.332 3.633 3.960 0.010 0.000 0.220 96 G HA3 -0.332 3.633 3.960 0.010 0.000 0.220 96 G C 1.336 176.352 174.900 0.194 0.000 1.145 96 G CA 1.224 46.400 45.100 0.126 0.000 0.761 96 G HN 0.904 nan 8.290 nan 0.000 0.571 97 Q N -0.117 119.751 119.800 0.114 0.000 2.084 97 Q HA -0.130 4.216 4.340 0.010 0.000 0.202 97 Q C 2.403 178.474 176.000 0.118 0.000 0.978 97 Q CA 1.814 57.674 55.803 0.096 0.000 0.844 97 Q CB -0.224 28.547 28.738 0.055 0.000 0.898 97 Q HN 0.685 nan 8.270 nan 0.000 0.426 98 E N -0.823 119.460 120.200 0.138 0.000 2.152 98 E HA -0.158 4.198 4.350 0.010 0.000 0.192 98 E C 1.651 178.384 176.600 0.223 0.000 0.983 98 E CA 0.613 57.104 56.400 0.151 0.000 0.818 98 E CB -0.122 29.660 29.700 0.137 0.000 0.758 98 E HN 0.422 nan 8.360 nan 0.000 0.467 99 F N 1.848 121.876 119.950 0.130 0.000 2.134 99 F HA -0.119 4.415 4.527 0.011 0.000 0.299 99 F C 2.124 178.038 175.800 0.190 0.000 1.097 99 F CA 1.483 59.581 58.000 0.165 0.000 1.264 99 F CB -0.043 39.038 39.000 0.136 0.000 1.001 99 F HN -0.118 nan 8.300 nan 0.000 0.479 100 R N -0.311 120.223 120.500 0.056 0.000 2.081 100 R HA -0.120 4.226 4.340 0.010 0.000 0.235 100 R C 2.158 178.430 176.300 -0.046 0.000 1.131 100 R CA 1.601 57.675 56.100 -0.044 0.000 0.960 100 R CB -0.787 29.548 30.300 0.059 0.000 0.856 100 R HN 0.250 nan 8.270 nan 0.000 0.436 101 V N 1.251 121.173 119.914 0.013 0.000 2.255 101 V HA -0.274 3.852 4.120 0.010 0.000 0.247 101 V C 2.394 178.511 176.094 0.039 0.000 1.051 101 V CA 1.671 63.986 62.300 0.026 0.000 1.018 101 V CB -0.566 31.286 31.823 0.048 0.000 0.641 101 V HN 0.292 nan 8.190 nan 0.000 0.445 102 Q N 0.046 119.886 119.800 0.067 0.000 2.133 102 Q HA -0.220 4.126 4.340 0.010 0.000 0.208 102 Q C 2.372 178.444 176.000 0.121 0.000 0.991 102 Q CA 2.429 58.321 55.803 0.149 0.000 0.867 102 Q CB -1.115 27.781 28.738 0.263 0.000 0.911 102 Q HN 0.676 nan 8.270 nan 0.000 0.417 103 T N 1.243 115.781 114.554 -0.026 0.000 2.746 103 T HA -0.124 4.232 4.350 0.010 0.000 0.267 103 T C 1.877 176.666 174.700 0.147 0.000 1.039 103 T CA 1.230 63.357 62.100 0.045 0.000 1.142 103 T CB -0.071 68.728 68.868 -0.116 0.000 0.866 103 T HN 0.139 nan 8.240 nan 0.000 0.444 104 M N 1.348 120.980 119.600 0.054 0.000 2.065 104 M HA -0.079 4.407 4.480 0.010 0.000 0.259 104 M C 2.166 178.472 176.300 0.011 0.000 1.069 104 M CA 1.716 57.033 55.300 0.029 0.000 1.110 104 M CB -1.034 31.565 32.600 -0.003 0.000 1.328 104 M HN 0.249 nan 8.290 nan 0.000 0.405 105 K N -1.264 119.142 120.400 0.009 0.000 2.074 105 K HA -0.243 4.083 4.320 0.010 0.000 0.209 105 K C 1.885 178.392 176.600 -0.155 0.000 1.048 105 K CA 1.967 58.233 56.287 -0.035 0.000 0.926 105 K CB -0.484 32.051 32.500 0.059 0.000 0.713 105 K HN 0.491 nan 8.250 nan 0.000 0.444 106 W N 0.736 121.799 121.300 -0.394 0.000 2.379 106 W HA -0.222 4.444 4.660 0.011 0.000 0.307 106 W C 2.013 178.182 176.519 -0.584 0.000 1.200 106 W CA 1.089 58.005 57.345 -0.717 0.000 1.297 106 W CB -0.679 27.941 29.460 -1.400 0.000 1.140 106 W HN 0.075 nan 8.180 nan 0.000 0.507 107 Y N 1.429 121.339 120.300 -0.650 0.000 2.165 107 Y HA -0.263 4.292 4.550 0.010 0.000 0.286 107 Y C 2.538 178.106 175.900 -0.553 0.000 1.155 107 Y CA 3.087 60.736 58.100 -0.751 0.000 1.164 107 Y CB -0.903 37.334 38.460 -0.371 0.000 0.978 107 Y HN 0.057 nan 8.280 nan 0.000 0.513 108 A N 0.055 122.762 122.820 -0.190 0.000 1.883 108 A HA -0.254 4.072 4.320 0.010 0.000 0.217 108 A C 2.172 179.499 177.584 -0.428 0.000 1.186 108 A CA 2.161 54.079 52.037 -0.200 0.000 0.624 108 A CB -0.685 18.221 19.000 -0.156 0.000 0.822 108 A HN 0.497 nan 8.150 nan 0.000 0.444 109 M N -1.881 117.296 119.600 -0.706 0.000 2.099 109 M HA 0.020 4.506 4.480 0.010 0.000 0.262 109 M C 1.308 176.984 176.300 -1.041 0.000 1.067 109 M CA 1.509 56.167 55.300 -1.070 0.000 1.124 109 M CB -1.192 30.276 32.600 -1.887 0.000 1.353 109 M HN 0.469 nan 8.290 nan 0.000 0.410 110 F N -0.624 118.943 119.950 -0.638 0.000 2.728 110 F HA 0.513 5.047 4.527 0.012 0.000 0.314 110 F C 1.194 176.752 175.800 -0.404 0.000 1.094 110 F CA -0.105 57.647 58.000 -0.414 0.000 1.217 110 F CB -0.594 38.041 39.000 -0.609 0.000 1.056 110 F HN 0.182 nan 8.300 nan 0.000 0.577 111 A N 1.077 123.507 122.820 -0.649 0.000 2.560 111 A HA -0.192 4.133 4.320 0.010 0.000 0.299 111 A C -2.202 175.035 177.584 -0.579 0.000 1.484 111 A CA -0.000 51.581 52.037 -0.760 0.000 0.749 111 A CB -2.272 16.516 19.000 -0.352 0.000 1.072 111 A HN 0.200 nan 8.150 nan 0.000 0.426 112 P HA 0.165 nan 4.420 nan 0.000 0.271 112 P C 0.627 177.886 177.300 -0.069 0.000 1.233 112 P CA 0.079 62.992 63.100 -0.312 0.000 0.789 112 P CB 0.679 31.917 31.700 -0.770 0.000 0.951 113 K N -0.368 120.138 120.400 0.176 0.000 2.367 113 K HA 0.134 4.460 4.320 0.010 0.000 0.198 113 K C 0.711 177.491 176.600 0.300 0.000 1.132 113 K CA 0.485 56.892 56.287 0.201 0.000 0.941 113 K CB 0.346 32.943 32.500 0.161 0.000 1.052 113 K HN 0.615 nan 8.250 nan 0.000 0.507 114 S N 0.178 116.130 115.700 0.420 0.000 2.588 114 S HA 0.642 5.118 4.470 0.010 0.000 0.275 114 S C -1.497 173.427 174.600 0.540 0.000 1.130 114 S CA -1.030 57.462 58.200 0.488 0.000 0.855 114 S CB 2.048 65.549 63.200 0.501 0.000 1.116 114 S HN 0.019 nan 8.310 nan 0.000 0.472 115 L N 1.301 122.782 121.223 0.431 0.000 2.422 115 L HA 0.713 5.059 4.340 0.010 0.000 0.264 115 L C -1.066 175.940 176.870 0.228 0.000 0.984 115 L CA -0.212 54.757 54.840 0.214 0.000 0.819 115 L CB 2.191 44.256 42.059 0.010 0.000 1.330 115 L HN 1.041 nan 8.230 nan 0.000 0.410 116 Q N 2.780 122.604 119.800 0.040 0.000 2.356 116 Q HA 0.848 5.194 4.340 0.010 0.000 0.270 116 Q C -1.617 174.328 176.000 -0.091 0.000 1.058 116 Q CA -0.392 55.471 55.803 0.100 0.000 0.802 116 Q CB 2.046 30.882 28.738 0.164 0.000 1.303 116 Q HN 0.814 nan 8.270 nan 0.000 0.444 117 S N 1.671 117.317 115.700 -0.090 0.000 2.638 117 S HA 0.538 5.014 4.470 0.010 0.000 0.274 117 S C -0.809 173.691 174.600 -0.167 0.000 1.157 117 S CA -0.605 57.389 58.200 -0.343 0.000 0.826 117 S CB 1.165 63.851 63.200 -0.856 0.000 1.139 117 S HN 0.809 nan 8.310 nan 0.000 0.474 118 D N 0.350 120.670 120.400 -0.134 0.000 2.380 118 D HA 0.158 4.804 4.640 0.010 0.000 0.254 118 D C 0.539 176.908 176.300 0.115 0.000 1.288 118 D CA -0.341 53.676 54.000 0.028 0.000 1.008 118 D CB -0.076 40.772 40.800 0.079 0.000 1.099 118 D HN 0.621 nan 8.370 nan 0.000 0.537 119 N N -1.562 117.207 118.700 0.114 0.000 2.378 119 N HA 0.170 4.916 4.740 0.010 0.000 0.243 119 N C 0.444 176.028 175.510 0.124 0.000 1.137 119 N CA -0.533 52.584 53.050 0.111 0.000 0.862 119 N CB -0.117 38.401 38.487 0.052 0.000 1.116 119 N HN 0.486 nan 8.380 nan 0.000 0.499 120 G N 1.240 110.162 108.800 0.204 0.000 2.491 120 G HA2 0.157 4.123 3.960 0.010 0.000 0.238 120 G HA3 0.157 4.123 3.960 0.010 0.000 0.238 120 G C -1.186 173.673 174.900 -0.069 0.000 1.277 120 G CA -0.891 44.233 45.100 0.041 0.000 0.851 120 G HN 0.089 nan 8.290 nan 0.000 0.573 121 P HA -0.258 nan 4.420 nan 0.000 0.216 121 P C 1.948 179.152 177.300 -0.160 0.000 1.154 121 P CA 2.268 65.302 63.100 -0.111 0.000 0.865 121 P CB 0.083 31.713 31.700 -0.116 0.000 0.789 122 A N -1.882 120.726 122.820 -0.352 0.000 2.067 122 A HA -0.117 4.208 4.320 0.010 0.000 0.219 122 A C 1.782 179.160 177.584 -0.343 0.000 1.158 122 A CA 1.181 52.995 52.037 -0.371 0.000 0.661 122 A CB -1.314 17.367 19.000 -0.531 0.000 0.801 122 A HN 0.086 nan 8.150 nan 0.000 0.452 123 F N -1.523 118.326 119.950 -0.170 0.000 2.374 123 F HA 0.101 4.633 4.527 0.009 0.000 0.291 123 F C 2.070 177.892 175.800 0.036 0.000 1.084 123 F CA 0.429 58.370 58.000 -0.099 0.000 1.413 123 F CB -0.355 38.577 39.000 -0.113 0.000 1.099 123 F HN -0.005 nan 8.300 nan 0.000 0.534 124 V N -0.230 119.776 119.914 0.153 0.000 3.506 124 V HA 0.261 4.387 4.120 0.010 0.000 0.263 124 V C 1.280 177.416 176.094 0.071 0.000 1.203 124 V CA 0.203 62.552 62.300 0.081 0.000 1.133 124 V CB -1.182 30.671 31.823 0.050 0.000 0.802 124 V HN 0.175 nan 8.190 nan 0.000 0.459 125 A N 0.425 123.291 122.820 0.077 0.000 2.565 125 A HA -0.033 4.293 4.320 0.010 0.000 0.237 125 A C 1.555 179.192 177.584 0.089 0.000 1.053 125 A CA 0.348 52.428 52.037 0.070 0.000 0.755 125 A CB 0.007 19.050 19.000 0.071 0.000 0.980 125 A HN 0.498 nan 8.150 nan 0.000 0.506 126 E N 1.859 122.099 120.200 0.066 0.000 2.097 126 E HA -0.179 4.176 4.350 0.010 0.000 0.196 126 E C 1.975 178.625 176.600 0.082 0.000 1.000 126 E CA 1.712 58.152 56.400 0.067 0.000 0.804 126 E CB -0.035 29.694 29.700 0.048 0.000 0.740 126 E HN 0.801 nan 8.360 nan 0.000 0.454 127 S N -0.197 115.550 115.700 0.078 0.000 2.374 127 S HA -0.173 4.303 4.470 0.010 0.000 0.227 127 S C 1.973 176.644 174.600 0.118 0.000 1.037 127 S CA 1.757 60.004 58.200 0.079 0.000 1.024 127 S CB -0.371 62.869 63.200 0.067 0.000 0.861 127 S HN 0.390 nan 8.310 nan 0.000 0.456 128 T N 2.138 116.796 114.554 0.173 0.000 2.737 128 T HA -0.095 4.261 4.350 0.010 0.000 0.265 128 T C 1.902 176.763 174.700 0.268 0.000 1.038 128 T CA 1.097 63.359 62.100 0.269 0.000 1.144 128 T CB -0.365 68.737 68.868 0.389 0.000 0.866 128 T HN 0.447 nan 8.240 nan 0.000 0.434 129 Q N 0.626 120.553 119.800 0.211 0.000 2.077 129 Q HA -0.078 4.268 4.340 0.010 0.000 0.206 129 Q C 2.374 178.477 176.000 0.171 0.000 0.989 129 Q CA 1.345 57.257 55.803 0.180 0.000 0.853 129 Q CB -0.511 28.293 28.738 0.109 0.000 0.907 129 Q HN 0.473 nan 8.270 nan 0.000 0.418 130 L N -0.030 121.276 121.223 0.137 0.000 2.141 130 L HA -0.159 4.187 4.340 0.010 0.000 0.209 130 L C 2.311 179.269 176.870 0.147 0.000 1.094 130 L CA 0.277 55.192 54.840 0.126 0.000 0.763 130 L CB -0.351 41.761 42.059 0.089 0.000 0.908 130 L HN 0.273 nan 8.230 nan 0.000 0.437 131 L N -0.558 120.744 121.223 0.133 0.000 2.093 131 L HA -0.169 4.177 4.340 0.010 0.000 0.208 131 L C 2.483 179.471 176.870 0.196 0.000 1.085 131 L CA 1.726 56.637 54.840 0.118 0.000 0.755 131 L CB -0.383 41.725 42.059 0.081 0.000 0.904 131 L HN 0.132 nan 8.230 nan 0.000 0.435 132 M N -0.727 119.017 119.600 0.241 0.000 2.086 132 M HA -0.208 4.278 4.480 0.010 0.000 0.261 132 M C 2.337 178.773 176.300 0.227 0.000 1.067 132 M CA 1.566 57.033 55.300 0.279 0.000 1.116 132 M CB -1.070 31.761 32.600 0.384 0.000 1.348 132 M HN 0.140 nan 8.290 nan 0.000 0.407 133 K N -0.225 120.297 120.400 0.203 0.000 2.020 133 K HA -0.217 4.109 4.320 0.010 0.000 0.212 133 K C 1.954 178.643 176.600 0.149 0.000 1.050 133 K CA 1.683 58.066 56.287 0.161 0.000 0.929 133 K CB -0.762 31.823 32.500 0.141 0.000 0.714 133 K HN 0.274 nan 8.250 nan 0.000 0.443 134 Y N 0.376 120.694 120.300 0.031 0.000 2.207 134 Y HA -0.172 4.384 4.550 0.009 0.000 0.287 134 Y C 1.430 177.295 175.900 -0.059 0.000 1.156 134 Y CA 1.604 59.699 58.100 -0.010 0.000 1.182 134 Y CB 0.088 38.539 38.460 -0.016 0.000 0.979 134 Y HN 0.013 nan 8.280 nan 0.000 0.521 135 L N -0.998 120.288 121.223 0.104 0.000 2.509 135 L HA 0.149 4.495 4.340 0.010 0.000 0.222 135 L C 1.780 178.602 176.870 -0.081 0.000 1.123 135 L CA 0.733 55.489 54.840 -0.140 0.000 0.856 135 L CB -0.432 41.487 42.059 -0.233 0.000 0.985 135 L HN 0.500 nan 8.230 nan 0.000 0.456 136 G N 0.496 109.320 108.800 0.040 0.000 2.143 136 G HA2 -0.244 3.722 3.960 0.010 0.000 0.249 136 G HA3 -0.244 3.722 3.960 0.010 0.000 0.249 136 G C 0.213 175.224 174.900 0.184 0.000 0.981 136 G CA -0.293 44.862 45.100 0.092 0.000 0.665 136 G HN 0.124 nan 8.290 nan 0.000 0.528 137 I N 1.169 121.888 120.570 0.249 0.000 2.588 137 I HA 0.266 4.442 4.170 0.010 0.000 0.283 137 I C 0.805 177.094 176.117 0.286 0.000 1.119 137 I CA -0.882 60.610 61.300 0.320 0.000 1.419 137 I CB 1.171 39.425 38.000 0.424 0.000 1.394 137 I HN 0.316 nan 8.210 nan 0.000 0.562 138 E N 6.860 127.229 120.200 0.283 0.000 2.130 138 E HA 0.132 4.488 4.350 0.010 0.000 0.284 138 E C -0.981 175.830 176.600 0.352 0.000 1.018 138 E CA -0.316 56.242 56.400 0.263 0.000 0.817 138 E CB 0.538 30.361 29.700 0.205 0.000 1.078 138 E HN 0.664 nan 8.360 nan 0.000 0.396 139 H N 3.561 122.751 119.070 0.200 0.000 2.646 139 H HA 0.307 4.868 4.556 0.009 0.000 0.328 139 H C -1.190 174.223 175.328 0.143 0.000 0.998 139 H CA -0.737 55.428 56.048 0.195 0.000 1.225 139 H CB 1.256 31.145 29.762 0.212 0.000 1.457 139 H HN 0.354 nan 8.280 nan 0.000 0.505 140 T N 4.253 118.989 114.554 0.302 0.000 2.829 140 T HA 0.278 4.634 4.350 0.010 0.000 0.282 140 T C -0.049 174.679 174.700 0.048 0.000 0.990 140 T CA -0.596 61.572 62.100 0.113 0.000 1.028 140 T CB 1.340 70.297 68.868 0.149 0.000 0.951 140 T HN 0.721 nan 8.240 nan 0.000 0.460 141 T N -0.597 113.922 114.554 -0.059 0.000 2.900 141 T HA 0.834 5.190 4.350 0.010 0.000 0.295 141 T C -0.367 174.330 174.700 -0.006 0.000 1.044 141 T CA -1.017 61.058 62.100 -0.042 0.000 0.995 141 T CB 2.077 70.894 68.868 -0.086 0.000 1.072 141 T HN 0.872 nan 8.240 nan 0.000 0.473 142 G N -0.214 108.593 108.800 0.011 0.000 2.635 142 G HA2 0.744 4.710 3.960 0.010 0.000 0.295 142 G HA3 0.744 4.710 3.960 0.010 0.000 0.295 142 G C -1.003 173.910 174.900 0.022 0.000 1.359 142 G CA 0.026 45.136 45.100 0.017 0.000 1.232 142 G HN 1.510 nan 8.290 nan 0.000 0.597 149 S N 1.031 116.739 115.700 0.013 0.000 2.557 149 S HA 0.491 4.967 4.470 0.010 0.000 0.291 149 S C -0.686 173.920 174.600 0.010 0.000 1.116 149 S CA -0.475 57.732 58.200 0.012 0.000 0.992 149 S CB 1.701 64.907 63.200 0.011 0.000 1.028 149 S HN 0.537 nan 8.310 nan 0.000 0.484 150 Q N 1.979 121.784 119.800 0.008 0.000 2.339 150 Q HA 0.152 4.498 4.340 0.010 0.000 0.308 150 Q C 0.417 176.412 176.000 -0.008 0.000 1.097 150 Q CA 0.038 55.842 55.803 0.001 0.000 1.007 150 Q CB 0.283 29.021 28.738 0.001 0.000 1.051 150 Q HN 0.741 nan 8.270 nan 0.000 0.381 151 A N 2.635 125.445 122.820 -0.017 0.000 2.406 151 A HA -0.012 4.314 4.320 0.010 0.000 0.243 151 A C 0.941 178.492 177.584 -0.054 0.000 1.082 151 A CA -0.464 51.556 52.037 -0.028 0.000 0.786 151 A CB 0.262 19.242 19.000 -0.033 0.000 1.029 151 A HN 0.866 nan 8.150 nan 0.000 0.495 152 L N 2.799 123.991 121.223 -0.051 0.000 2.021 152 L HA -0.167 4.179 4.340 0.010 0.000 0.215 152 L C 2.287 179.083 176.870 -0.123 0.000 1.074 152 L CA 2.626 57.425 54.840 -0.069 0.000 0.760 152 L CB -0.712 41.313 42.059 -0.057 0.000 0.889 152 L HN 0.568 nan 8.230 nan 0.000 0.433 153 V N -0.295 119.522 119.914 -0.162 0.000 2.515 153 V HA -0.214 3.912 4.120 0.010 0.000 0.250 153 V C 2.489 178.263 176.094 -0.534 0.000 1.058 153 V CA 1.854 63.980 62.300 -0.290 0.000 1.064 153 V CB -0.395 31.278 31.823 -0.250 0.000 0.675 153 V HN 0.598 nan 8.190 nan 0.000 0.461 154 E N -0.075 119.931 120.200 -0.324 0.000 2.047 154 E HA -0.217 4.138 4.350 0.010 0.000 0.191 154 E C 2.344 178.851 176.600 -0.155 0.000 0.987 154 E CA 1.195 57.449 56.400 -0.244 0.000 0.799 154 E CB -0.315 29.359 29.700 -0.043 0.000 0.752 154 E HN 0.601 nan 8.360 nan 0.000 0.449 155 R N 0.421 120.859 120.500 -0.104 0.000 2.103 155 R HA -0.106 4.240 4.340 0.010 0.000 0.242 155 R C 2.466 178.739 176.300 -0.044 0.000 1.142 155 R CA 1.703 57.774 56.100 -0.048 0.000 0.960 155 R CB -0.587 29.691 30.300 -0.038 0.000 0.858 155 R HN 0.153 nan 8.270 nan 0.000 0.439 156 T N 0.333 114.822 114.554 -0.108 0.000 2.684 156 T HA -0.147 4.209 4.350 0.010 0.000 0.267 156 T C 1.485 176.207 174.700 0.036 0.000 1.036 156 T CA 1.410 63.473 62.100 -0.062 0.000 1.148 156 T CB -0.364 68.447 68.868 -0.095 0.000 0.863 156 T HN 0.337 nan 8.240 nan 0.000 0.436 157 H N 1.854 120.944 119.070 0.032 0.000 2.289 157 H HA -0.087 4.474 4.556 0.008 0.000 0.294 157 H C 2.602 177.969 175.328 0.065 0.000 1.095 157 H CA 1.520 57.600 56.048 0.053 0.000 1.256 157 H CB -0.536 29.263 29.762 0.063 0.000 1.359 157 H HN 0.368 nan 8.280 nan 0.000 0.487 158 Q N -0.123 119.784 119.800 0.178 0.000 2.046 158 Q HA -0.062 4.284 4.340 0.010 0.000 0.200 158 Q C 2.385 178.442 176.000 0.095 0.000 0.975 158 Q CA 1.455 57.334 55.803 0.127 0.000 0.836 158 Q CB -0.876 27.915 28.738 0.090 0.000 0.896 158 Q HN 0.471 nan 8.270 nan 0.000 0.428 159 T N 2.093 116.688 114.554 0.068 0.000 2.759 159 T HA -0.127 4.229 4.350 0.010 0.000 0.269 159 T C 1.987 176.717 174.700 0.050 0.000 1.042 159 T CA 1.030 63.158 62.100 0.048 0.000 1.140 159 T CB -0.269 68.615 68.868 0.027 0.000 0.864 159 T HN 0.106 nan 8.240 nan 0.000 0.455 160 L N 0.483 121.746 121.223 0.067 0.000 2.023 160 L HA 0.018 4.364 4.340 0.010 0.000 0.205 160 L C 2.388 179.279 176.870 0.036 0.000 1.073 160 L CA 1.662 56.531 54.840 0.049 0.000 0.745 160 L CB -0.206 41.899 42.059 0.078 0.000 0.900 160 L HN 0.063 nan 8.230 nan 0.000 0.435 161 K N -0.512 119.948 120.400 0.099 0.000 2.057 161 K HA -0.191 4.135 4.320 0.010 0.000 0.207 161 K C 2.046 178.720 176.600 0.123 0.000 1.049 161 K CA 1.414 57.788 56.287 0.145 0.000 0.931 161 K CB -0.427 32.257 32.500 0.307 0.000 0.714 161 K HN 0.311 nan 8.250 nan 0.000 0.440 162 N N 0.508 119.273 118.700 0.110 0.000 2.036 162 N HA -0.193 4.553 4.740 0.010 0.000 0.199 162 N C 1.639 177.180 175.510 0.051 0.000 1.036 162 N CA 2.102 55.202 53.050 0.083 0.000 0.870 162 N CB -0.228 38.298 38.487 0.064 0.000 1.055 162 N HN 0.158 nan 8.380 nan 0.000 0.436 163 T N 1.855 116.423 114.554 0.023 0.000 2.857 163 T HA 0.039 4.394 4.350 0.010 0.000 0.266 163 T C 2.070 176.753 174.700 -0.028 0.000 1.048 163 T CA 0.208 62.310 62.100 0.004 0.000 1.139 163 T CB -0.032 68.834 68.868 -0.004 0.000 0.874 163 T HN 0.174 nan 8.240 nan 0.000 0.455 164 L N 0.731 121.900 121.223 -0.089 0.000 2.079 164 L HA -0.129 4.216 4.340 0.010 0.000 0.210 164 L C 2.714 179.508 176.870 -0.126 0.000 1.081 164 L CA 1.475 56.193 54.840 -0.204 0.000 0.752 164 L CB -0.362 41.435 42.059 -0.436 0.000 0.896 164 L HN 0.340 nan 8.230 nan 0.000 0.433 165 E N -0.066 120.128 120.200 -0.010 0.000 2.209 165 E HA -0.253 4.103 4.350 0.010 0.000 0.196 165 E C 1.999 178.650 176.600 0.085 0.000 0.993 165 E CA 1.262 57.736 56.400 0.124 0.000 0.819 165 E CB 0.218 30.026 29.700 0.180 0.000 0.745 165 E HN 0.409 nan 8.360 nan 0.000 0.477 166 K N -0.540 119.890 120.400 0.051 0.000 2.211 166 K HA 0.064 4.390 4.320 0.010 0.000 0.201 166 K C 1.864 178.501 176.600 0.062 0.000 1.052 166 K CA 0.455 56.773 56.287 0.052 0.000 0.973 166 K CB 0.285 32.810 32.500 0.043 0.000 0.766 166 K HN 0.153 nan 8.250 nan 0.000 0.466 167 L N 0.569 121.832 121.223 0.066 0.000 2.446 167 L HA 0.068 4.414 4.340 0.010 0.000 0.219 167 L C 2.024 179.027 176.870 0.221 0.000 1.116 167 L CA 0.222 55.157 54.840 0.159 0.000 0.844 167 L CB -0.191 41.964 42.059 0.160 0.000 0.970 167 L HN 0.105 nan 8.230 nan 0.000 0.457 168 I N 1.118 121.754 120.570 0.109 0.000 2.099 168 I HA -0.202 3.974 4.170 0.010 0.000 0.239 168 I C -0.202 176.001 176.117 0.144 0.000 1.066 168 I CA 1.626 63.003 61.300 0.128 0.000 1.324 168 I CB -1.232 36.839 38.000 0.119 0.000 1.037 168 I HN 0.193 nan 8.210 nan 0.000 0.401 169 P HA -0.184 nan 4.420 nan 0.000 0.220 169 P C 1.507 178.808 177.300 0.001 0.000 1.144 169 P CA 1.772 64.906 63.100 0.057 0.000 0.800 169 P CB -0.180 31.545 31.700 0.042 0.000 0.772 170 M N -2.982 116.596 119.600 -0.036 0.000 2.556 170 M HA 0.102 4.588 4.480 0.010 0.000 0.245 170 M C 0.025 175.998 176.300 -0.545 0.000 1.128 170 M CA 0.727 55.855 55.300 -0.287 0.000 1.069 170 M CB -0.087 32.272 32.600 -0.401 0.000 1.469 170 M HN -0.209 nan 8.290 nan 0.000 0.494 171 F N -1.178 118.768 119.950 -0.006 0.000 2.565 171 F HA 0.294 4.827 4.527 0.010 0.000 0.313 171 F C 0.827 176.635 175.800 0.013 0.000 1.091 171 F CA -1.157 56.839 58.000 -0.007 0.000 0.915 171 F CB 0.984 39.965 39.000 -0.033 0.000 1.208 171 F HN -0.199 nan 8.300 nan 0.000 0.453 172 N N 1.614 120.440 118.700 0.210 0.000 2.080 172 N HA 0.007 4.753 4.740 0.010 0.000 0.189 172 N C 0.239 175.842 175.510 0.156 0.000 1.036 172 N CA 1.182 54.319 53.050 0.144 0.000 0.846 172 N CB 0.083 38.634 38.487 0.107 0.000 1.015 172 N HN 0.650 nan 8.380 nan 0.000 0.423 173 A N -0.700 122.212 122.820 0.155 0.000 2.301 173 A HA 0.273 4.599 4.320 0.010 0.000 0.298 173 A C 0.571 178.223 177.584 0.113 0.000 1.185 173 A CA -0.579 51.535 52.037 0.129 0.000 0.830 173 A CB -0.261 18.794 19.000 0.091 0.000 1.112 173 A HN 0.462 nan 8.150 nan 0.000 0.508 174 F N 1.892 121.859 119.950 0.029 0.000 2.154 174 F HA -0.223 4.309 4.527 0.008 0.000 0.301 174 F C 1.744 177.512 175.800 -0.053 0.000 1.087 174 F CA 2.558 60.557 58.000 -0.002 0.000 1.274 174 F CB 0.085 39.094 39.000 0.015 0.000 1.009 174 F HN 0.746 nan 8.300 nan 0.000 0.485 175 E N -0.098 120.120 120.200 0.031 0.000 2.153 175 E HA -0.145 4.211 4.350 0.010 0.000 0.194 175 E C 2.354 178.816 176.600 -0.230 0.000 0.988 175 E CA 1.411 57.770 56.400 -0.068 0.000 0.811 175 E CB -0.449 29.271 29.700 0.034 0.000 0.746 175 E HN 0.332 nan 8.360 nan 0.000 0.466 176 S N 0.187 115.734 115.700 -0.255 0.000 2.395 176 S HA -0.034 4.442 4.470 0.010 0.000 0.225 176 S C 2.045 176.142 174.600 -0.838 0.000 1.027 176 S CA 0.708 58.646 58.200 -0.435 0.000 0.965 176 S CB -0.213 62.811 63.200 -0.293 0.000 0.812 176 S HN 0.408 nan 8.310 nan 0.000 0.482 177 A N 1.766 124.151 122.820 -0.725 0.000 1.865 177 A HA -0.084 4.242 4.320 0.010 0.000 0.217 177 A C 2.130 179.353 177.584 -0.601 0.000 1.191 177 A CA 1.469 53.096 52.037 -0.683 0.000 0.623 177 A CB -0.870 17.857 19.000 -0.455 0.000 0.826 177 A HN 0.399 nan 8.150 nan 0.000 0.444 178 L N -0.211 120.617 121.223 -0.657 0.000 2.012 178 L HA -0.103 4.242 4.340 0.010 0.000 0.210 178 L C 2.772 179.459 176.870 -0.306 0.000 1.073 178 L CA 2.254 56.806 54.840 -0.479 0.000 0.748 178 L CB -0.931 40.850 42.059 -0.465 0.000 0.891 178 L HN 0.386 nan 8.230 nan 0.000 0.431 179 A N -0.562 122.080 122.820 -0.297 0.000 1.892 179 A HA -0.197 4.129 4.320 0.010 0.000 0.218 179 A C 2.362 179.821 177.584 -0.209 0.000 1.188 179 A CA 1.965 53.881 52.037 -0.202 0.000 0.631 179 A CB -1.687 17.200 19.000 -0.190 0.000 0.822 179 A HN 0.548 nan 8.150 nan 0.000 0.447 180 G N -1.608 106.982 108.800 -0.351 0.000 2.422 180 G HA2 -0.155 3.811 3.960 0.010 0.000 0.218 180 G HA3 -0.155 3.811 3.960 0.010 0.000 0.218 180 G C 1.565 176.391 174.900 -0.124 0.000 1.146 180 G CA 1.633 46.587 45.100 -0.244 0.000 0.769 180 G HN 0.434 nan 8.290 nan 0.000 0.547 181 T N 1.407 115.862 114.554 -0.164 0.000 2.720 181 T HA -0.078 4.278 4.350 0.010 0.000 0.268 181 T C 2.410 177.077 174.700 -0.054 0.000 1.037 181 T CA 1.005 63.042 62.100 -0.105 0.000 1.144 181 T CB -0.231 68.547 68.868 -0.149 0.000 0.864 181 T HN 0.168 nan 8.240 nan 0.000 0.444 182 L N 0.289 121.481 121.223 -0.052 0.000 2.042 182 L HA -0.090 4.256 4.340 0.010 0.000 0.210 182 L C 2.462 179.342 176.870 0.016 0.000 1.076 182 L CA 1.324 56.169 54.840 0.007 0.000 0.749 182 L CB -0.671 41.415 42.059 0.046 0.000 0.893 182 L HN 0.319 nan 8.230 nan 0.000 0.432 183 I N -0.622 119.947 120.570 -0.002 0.000 2.202 183 I HA -0.257 3.919 4.170 0.010 0.000 0.242 183 I C 2.559 178.687 176.117 0.019 0.000 1.091 183 I CA 1.493 62.801 61.300 0.014 0.000 1.368 183 I CB -0.620 37.386 38.000 0.009 0.000 1.058 183 I HN 0.241 nan 8.210 nan 0.000 0.410 184 T N 1.529 116.090 114.554 0.012 0.000 2.684 184 T HA -0.137 4.219 4.350 0.010 0.000 0.267 184 T C 1.940 176.648 174.700 0.014 0.000 1.036 184 T CA 1.432 63.542 62.100 0.016 0.000 1.148 184 T CB -0.248 68.627 68.868 0.013 0.000 0.863 184 T HN 0.233 nan 8.240 nan 0.000 0.436 185 L N 0.575 121.805 121.223 0.011 0.000 2.127 185 L HA 0.046 4.392 4.340 0.010 0.000 0.203 185 L C 2.353 179.232 176.870 0.014 0.000 1.080 185 L CA 0.809 55.656 54.840 0.011 0.000 0.768 185 L CB -0.371 41.694 42.059 0.010 0.000 0.924 185 L HN 0.155 nan 8.230 nan 0.000 0.444 186 N N -0.280 118.434 118.700 0.023 0.000 2.415 186 N HA 0.073 4.819 4.740 0.010 0.000 0.176 186 N C 1.666 177.197 175.510 0.034 0.000 1.042 186 N CA 1.036 54.103 53.050 0.028 0.000 0.902 186 N CB 0.575 39.089 38.487 0.045 0.000 0.986 186 N HN 0.349 nan 8.380 nan 0.000 0.447 187 I N -0.477 120.113 120.570 0.033 0.000 4.197 187 I HA 0.088 4.264 4.170 0.010 0.000 0.307 187 I C 1.371 177.505 176.117 0.027 0.000 1.236 187 I CA 0.173 61.495 61.300 0.035 0.000 1.321 187 I CB 0.404 38.428 38.000 0.039 0.000 1.309 187 I HN -0.169 nan 8.210 nan 0.000 0.450 188 K N 1.144 121.558 120.400 0.023 0.000 2.284 188 K HA 0.156 4.482 4.320 0.010 0.000 0.198 188 K C 1.064 177.672 176.600 0.014 0.000 1.048 188 K CA 0.089 56.387 56.287 0.019 0.000 0.987 188 K CB 0.030 32.543 32.500 0.022 0.000 0.800 188 K HN 0.133 nan 8.250 nan 0.000 0.486 189 R N 2.403 122.911 120.500 0.013 0.000 2.489 189 R HA 0.023 4.368 4.340 0.010 0.000 0.287 189 R C -0.547 175.755 176.300 0.004 0.000 1.053 189 R CA 0.662 56.767 56.100 0.007 0.000 1.036 189 R CB 0.411 30.715 30.300 0.006 0.000 0.966 189 R HN -0.069 nan 8.270 nan 0.000 0.432 190 K N 2.189 122.588 120.400 -0.001 0.000 2.426 190 K HA 0.526 4.852 4.320 0.010 0.000 0.251 190 K C -0.562 176.030 176.600 -0.013 0.000 0.941 190 K CA -0.913 55.370 56.287 -0.007 0.000 0.808 190 K CB 2.474 34.970 32.500 -0.006 0.000 1.265 190 K HN 0.801 nan 8.250 nan 0.000 0.432 191 G N -0.555 108.233 108.800 -0.020 0.000 2.725 191 G HA2 0.602 4.568 3.960 0.010 0.000 0.288 191 G HA3 0.602 4.568 3.960 0.010 0.000 0.288 191 G C 0.159 175.038 174.900 -0.035 0.000 1.399 191 G CA -0.003 45.082 45.100 -0.025 0.000 0.859 191 G HN 0.725 nan 8.290 nan 0.000 0.479 192 G N -0.662 108.115 108.800 -0.039 0.000 2.687 192 G HA2 -0.273 3.693 3.960 0.010 0.000 0.303 192 G HA3 -0.273 3.693 3.960 0.010 0.000 0.303 192 G C 1.030 175.900 174.900 -0.050 0.000 1.209 192 G CA 0.827 45.897 45.100 -0.051 0.000 0.968 192 G HN 1.281 nan 8.290 nan 0.000 0.549 193 L N 2.181 123.368 121.223 -0.060 0.000 2.693 193 L HA 0.510 4.856 4.340 0.010 0.000 0.235 193 L C 1.358 178.200 176.870 -0.047 0.000 1.127 193 L CA 0.561 55.367 54.840 -0.058 0.000 0.914 193 L CB 0.574 42.588 42.059 -0.075 0.000 1.193 193 L HN 0.697 nan 8.230 nan 0.000 0.502 194 G N 0.415 109.191 108.800 -0.040 0.000 2.644 194 G HA2 0.485 4.451 3.960 0.010 0.000 0.300 194 G HA3 0.485 4.451 3.960 0.010 0.000 0.300 194 G C -0.195 174.683 174.900 -0.035 0.000 1.395 194 G CA -0.171 44.907 45.100 -0.038 0.000 0.964 194 G HN -0.034 nan 8.290 nan 0.000 0.511 195 T N -0.573 113.954 114.554 -0.046 0.000 2.881 195 T HA 0.734 5.090 4.350 0.010 0.000 0.278 195 T C 0.750 175.439 174.700 -0.019 0.000 0.982 195 T CA -0.386 61.691 62.100 -0.038 0.000 0.989 195 T CB 1.598 70.423 68.868 -0.071 0.000 1.058 195 T HN 0.910 nan 8.240 nan 0.000 0.529 196 S N -0.088 115.613 115.700 0.001 0.000 2.664 196 S HA 0.516 4.992 4.470 0.010 0.000 0.304 196 S C -2.202 172.414 174.600 0.027 0.000 1.099 196 S CA -1.683 56.525 58.200 0.013 0.000 1.003 196 S CB 1.390 64.604 63.200 0.025 0.000 1.092 196 S HN 0.419 nan 8.310 nan 0.000 0.525 197 P HA -0.152 nan 4.420 nan 0.000 0.217 197 P C 1.519 178.872 177.300 0.088 0.000 1.148 197 P CA 1.266 64.385 63.100 0.031 0.000 0.828 197 P CB -0.008 31.689 31.700 -0.004 0.000 0.783 198 M N -0.831 118.823 119.600 0.091 0.000 2.175 198 M HA -0.141 4.345 4.480 0.010 0.000 0.264 198 M C 1.222 177.628 176.300 0.177 0.000 1.063 198 M CA 1.798 57.191 55.300 0.156 0.000 1.119 198 M CB -0.337 32.338 32.600 0.124 0.000 1.377 198 M HN -0.196 nan 8.290 nan 0.000 0.415 199 D N 0.599 121.068 120.400 0.114 0.000 2.144 199 D HA -0.149 4.497 4.640 0.010 0.000 0.199 199 D C 1.900 178.287 176.300 0.146 0.000 0.984 199 D CA 1.257 55.322 54.000 0.107 0.000 0.834 199 D CB -0.194 40.633 40.800 0.045 0.000 0.955 199 D HN 0.363 nan 8.370 nan 0.000 0.465 200 I N 0.397 121.044 120.570 0.128 0.000 2.353 200 I HA -0.160 4.016 4.170 0.010 0.000 0.248 200 I C 2.218 178.472 176.117 0.228 0.000 1.119 200 I CA 0.418 61.807 61.300 0.147 0.000 1.417 200 I CB -1.191 36.853 38.000 0.073 0.000 1.078 200 I HN -0.080 nan 8.210 nan 0.000 0.421 201 F N 1.641 121.633 119.950 0.069 0.000 2.102 201 F HA -0.189 4.344 4.527 0.010 0.000 0.298 201 F C 2.445 178.302 175.800 0.096 0.000 1.105 201 F CA 1.635 59.672 58.000 0.062 0.000 1.239 201 F CB -0.301 38.725 39.000 0.044 0.000 0.991 201 F HN -0.065 nan 8.300 nan 0.000 0.474 202 I N -0.940 119.711 120.570 0.136 0.000 2.202 202 I HA -0.274 3.902 4.170 0.010 0.000 0.242 202 I C 2.333 178.444 176.117 -0.011 0.000 1.091 202 I CA 1.296 62.607 61.300 0.018 0.000 1.368 202 I CB -0.592 37.487 38.000 0.131 0.000 1.058 202 I HN 0.205 nan 8.210 nan 0.000 0.410 203 F N 2.195 122.113 119.950 -0.053 0.000 2.091 203 F HA -0.319 4.213 4.527 0.009 0.000 0.299 203 F C 2.059 177.812 175.800 -0.077 0.000 1.103 203 F CA 2.243 60.212 58.000 -0.052 0.000 1.228 203 F CB -0.618 38.363 39.000 -0.031 0.000 0.984 203 F HN 0.086 nan 8.300 nan 0.000 0.477 204 N N -0.038 118.595 118.700 -0.111 0.000 2.142 204 N HA -0.164 4.582 4.740 0.010 0.000 0.186 204 N C 1.741 177.079 175.510 -0.288 0.000 1.023 204 N CA 1.067 53.988 53.050 -0.214 0.000 0.852 204 N CB -0.122 38.342 38.487 -0.040 0.000 0.998 204 N HN 0.054 nan 8.380 nan 0.000 0.424 205 K N 1.107 121.293 120.400 -0.358 0.000 2.009 205 K HA -0.179 4.147 4.320 0.010 0.000 0.210 205 K C 1.972 178.428 176.600 -0.240 0.000 1.049 205 K CA 1.259 57.349 56.287 -0.329 0.000 0.929 205 K CB -0.565 31.697 32.500 -0.397 0.000 0.714 205 K HN 0.200 nan 8.250 nan 0.000 0.440 206 E N 1.053 121.111 120.200 -0.237 0.000 2.085 206 E HA -0.185 4.171 4.350 0.010 0.000 0.194 206 E C 1.864 178.320 176.600 -0.239 0.000 0.994 206 E CA 1.402 57.678 56.400 -0.206 0.000 0.801 206 E CB -0.026 29.574 29.700 -0.166 0.000 0.743 206 E HN 0.153 nan 8.360 nan 0.000 0.453 207 Q N 0.325 119.909 119.800 -0.361 0.000 2.096 207 Q HA -0.184 4.162 4.340 0.010 0.000 0.204 207 Q C 2.226 178.139 176.000 -0.144 0.000 0.982 207 Q CA 1.691 57.327 55.803 -0.278 0.000 0.850 207 Q CB -0.429 28.108 28.738 -0.335 0.000 0.901 207 Q HN 0.545 nan 8.270 nan 0.000 0.422 208 Q N -0.118 119.596 119.800 -0.144 0.000 2.170 208 Q HA -0.095 4.251 4.340 0.010 0.000 0.203 208 Q C 2.175 178.118 176.000 -0.094 0.000 0.976 208 Q CA 0.788 56.527 55.803 -0.107 0.000 0.858 208 Q CB -0.032 28.638 28.738 -0.114 0.000 0.907 208 Q HN 0.245 nan 8.270 nan 0.000 0.433 209 R N 0.592 121.029 120.500 -0.105 0.000 2.073 209 R HA -0.060 4.286 4.340 0.010 0.000 0.229 209 R C 2.059 178.318 176.300 -0.069 0.000 1.120 209 R CA 0.871 56.921 56.100 -0.083 0.000 0.967 209 R CB -0.085 30.164 30.300 -0.085 0.000 0.862 209 R HN 0.250 nan 8.270 nan 0.000 0.436 210 I N 0.752 121.276 120.570 -0.077 0.000 2.454 210 I HA -0.259 3.917 4.170 0.010 0.000 0.254 210 I C 1.952 178.044 176.117 -0.042 0.000 1.156 210 I CA 1.306 62.571 61.300 -0.058 0.000 1.433 210 I CB -0.069 37.891 38.000 -0.066 0.000 1.082 210 I HN 0.287 nan 8.210 nan 0.000 0.432 211 Q N -0.299 119.475 119.800 -0.044 0.000 2.402 211 Q HA -0.079 4.267 4.340 0.010 0.000 0.206 211 Q C 2.007 177.987 176.000 -0.034 0.000 0.919 211 Q CA 0.481 56.265 55.803 -0.031 0.000 0.923 211 Q CB 0.263 28.985 28.738 -0.026 0.000 1.048 211 Q HN 0.561 nan 8.270 nan 0.000 0.515 212 Q N 0.302 120.078 119.800 -0.040 0.000 2.033 212 Q HA -0.139 4.207 4.340 0.010 0.000 0.196 212 Q C 2.449 178.431 176.000 -0.029 0.000 0.970 212 Q CA 1.656 57.438 55.803 -0.035 0.000 0.828 212 Q CB -0.211 28.503 28.738 -0.040 0.000 0.895 212 Q HN 0.421 nan 8.270 nan 0.000 0.440 213 Q N 0.430 120.211 119.800 -0.031 0.000 2.368 213 Q HA -0.147 4.199 4.340 0.010 0.000 0.210 213 Q C 1.955 177.942 176.000 -0.021 0.000 0.982 213 Q CA 1.830 57.617 55.803 -0.026 0.000 0.884 213 Q CB -1.147 27.574 28.738 -0.029 0.000 0.933 213 Q HN 0.590 nan 8.270 nan 0.000 0.460 214 S N -0.296 115.392 115.700 -0.020 0.000 2.371 214 S HA 0.429 4.905 4.470 0.010 0.000 0.219 214 S C 1.553 176.146 174.600 -0.013 0.000 1.040 214 S CA 1.398 59.590 58.200 -0.014 0.000 0.958 214 S CB 0.142 63.335 63.200 -0.012 0.000 0.860 214 S HN 0.982 nan 8.310 nan 0.000 0.487 215 K N 0.594 120.985 120.400 -0.015 0.000 2.646 215 K HA 0.793 5.119 4.320 0.010 0.000 0.210 215 K C -0.314 176.276 176.600 -0.017 0.000 1.020 215 K CA 0.154 56.433 56.287 -0.014 0.000 1.040 215 K CB -0.106 32.387 32.500 -0.012 0.000 1.253 215 K HN 1.419 nan 8.250 nan 0.000 0.532 216 S N 0.000 115.690 115.700 -0.016 0.000 2.498 216 S HA 0.000 4.476 4.470 0.010 0.000 0.327 216 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 216 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517