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 1yki_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDIISVALKR HSTKAFDASK KLTPEQAEQI KTLLQYSPSS TNSQPWHFIV DATA SEQUENCE ASTEEGKARV AKSAAGNYVF NERKMLDASH VVVFCAKTAM DDVWLKLVVD DATA SEQUENCE QEDADGRFAT PEAKAANDKG RKFFADMHRK DLHDDAEWMA KQVYLNVGNF DATA SEQUENCE LLGVAALGLD AVPIEGFDAA ILDAEFGLKE KGYTSLVVVP VGHHSVEDFN DATA SEQUENCE ATLPKSRLPQ NITLTEV 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 D N 1.116 121.509 120.400 -0.011 0.000 2.650 2 D HA 0.427 5.067 4.640 0.000 0.000 0.255 2 D C 0.352 176.644 176.300 -0.014 0.000 1.135 2 D CA -0.569 53.423 54.000 -0.012 0.000 1.099 2 D CB 1.041 41.835 40.800 -0.010 0.000 1.273 2 D HN 0.710 nan 8.370 nan 0.000 0.628 3 I N -0.058 120.503 120.570 -0.014 0.000 2.546 3 I HA -0.110 4.060 4.170 0.000 0.000 0.255 3 I C 1.727 177.835 176.117 -0.014 0.000 1.163 3 I CA 0.704 61.994 61.300 -0.017 0.000 1.457 3 I CB -0.233 37.758 38.000 -0.016 0.000 1.092 3 I HN 0.339 nan 8.210 nan 0.000 0.434 4 I N -0.215 120.349 120.570 -0.010 0.000 2.353 4 I HA -0.175 3.995 4.170 0.000 0.000 0.248 4 I C 2.474 178.586 176.117 -0.009 0.000 1.119 4 I CA 1.004 62.299 61.300 -0.008 0.000 1.417 4 I CB -1.652 36.345 38.000 -0.005 0.000 1.078 4 I HN 0.163 nan 8.210 nan 0.000 0.421 5 S N 1.069 116.763 115.700 -0.010 0.000 2.370 5 S HA -0.129 4.341 4.470 0.000 0.000 0.226 5 S C 2.283 176.876 174.600 -0.011 0.000 1.033 5 S CA 1.250 59.444 58.200 -0.010 0.000 1.011 5 S CB -0.541 62.653 63.200 -0.009 0.000 0.852 5 S HN 0.273 nan 8.310 nan 0.000 0.457 6 V N 2.171 122.076 119.914 -0.015 0.000 2.295 6 V HA -0.210 3.910 4.120 0.000 0.000 0.246 6 V C 2.724 178.807 176.094 -0.018 0.000 1.049 6 V CA 1.715 64.004 62.300 -0.019 0.000 1.024 6 V CB -1.337 30.468 31.823 -0.029 0.000 0.648 6 V HN 0.561 nan 8.190 nan 0.000 0.447 7 A N -0.345 122.465 122.820 -0.016 0.000 1.933 7 A HA -0.140 4.180 4.320 0.000 0.000 0.218 7 A C 2.164 179.744 177.584 -0.008 0.000 1.175 7 A CA 1.763 53.792 52.037 -0.013 0.000 0.628 7 A CB -0.513 18.481 19.000 -0.009 0.000 0.814 7 A HN 0.531 nan 8.150 nan 0.000 0.444 8 L N -1.595 119.623 121.223 -0.007 0.000 2.418 8 L HA -0.013 4.327 4.340 0.000 0.000 0.218 8 L C 2.258 179.124 176.870 -0.007 0.000 1.125 8 L CA 0.865 55.701 54.840 -0.006 0.000 0.835 8 L CB -0.123 41.932 42.059 -0.007 0.000 0.953 8 L HN 0.328 nan 8.230 nan 0.000 0.454 9 K N 0.223 120.620 120.400 -0.005 0.000 2.313 9 K HA 0.078 4.398 4.320 0.000 0.000 0.197 9 K C 0.692 177.303 176.600 0.019 0.000 1.061 9 K CA -0.229 56.056 56.287 -0.004 0.000 0.980 9 K CB 0.411 32.909 32.500 -0.004 0.000 0.888 9 K HN 0.271 nan 8.250 nan 0.000 0.502 10 R N 2.038 122.548 120.500 0.017 0.000 2.784 10 R HA 0.050 4.390 4.340 0.000 0.000 0.266 10 R C -0.001 176.342 176.300 0.071 0.000 1.044 10 R CA 0.059 56.174 56.100 0.025 0.000 1.151 10 R CB 0.144 30.425 30.300 -0.031 0.000 1.037 10 R HN 0.097 nan 8.270 nan 0.000 0.478 11 H N -1.388 117.618 119.070 -0.107 0.000 2.990 11 H HA 0.290 4.846 4.556 0.000 0.000 0.336 11 H C -1.482 173.772 175.328 -0.123 0.000 1.306 11 H CA -1.095 54.882 56.048 -0.118 0.000 1.118 11 H CB 1.296 30.963 29.762 -0.159 0.000 1.856 11 H HN 0.567 nan 8.280 nan 0.000 0.538 12 S N 1.373 116.929 115.700 -0.240 0.000 2.422 12 S HA 0.154 4.625 4.470 0.000 0.000 0.283 12 S C -0.096 174.269 174.600 -0.392 0.000 1.163 12 S CA -0.243 57.794 58.200 -0.271 0.000 1.054 12 S CB -0.040 63.103 63.200 -0.096 0.000 0.967 12 S HN 0.518 nan 8.310 nan 0.000 0.499 13 T N 4.873 119.085 114.554 -0.569 0.000 2.853 13 T HA 0.094 4.444 4.350 0.000 0.000 0.298 13 T C 1.212 175.692 174.700 -0.366 0.000 0.978 13 T CA -0.187 61.579 62.100 -0.557 0.000 1.152 13 T CB 0.380 68.742 68.868 -0.843 0.000 0.914 13 T HN 0.399 nan 8.240 nan 0.000 0.539 14 K N 1.333 121.536 120.400 -0.329 0.000 2.361 14 K HA 0.390 4.710 4.320 0.000 0.000 0.194 14 K C 0.400 176.944 176.600 -0.093 0.000 1.032 14 K CA 0.085 56.238 56.287 -0.224 0.000 1.048 14 K CB 0.812 33.030 32.500 -0.470 0.000 0.842 14 K HN 0.626 nan 8.250 nan 0.000 0.526 15 A N 0.807 123.523 122.820 -0.174 0.000 2.488 15 A HA 0.642 4.962 4.320 0.000 0.000 0.295 15 A C -1.439 176.058 177.584 -0.146 0.000 1.045 15 A CA -0.709 51.313 52.037 -0.026 0.000 0.703 15 A CB 0.646 19.676 19.000 0.051 0.000 1.271 15 A HN 0.020 nan 8.150 nan 0.000 0.400 16 F N 1.103 121.096 119.950 0.072 0.000 2.425 16 F HA 0.419 4.946 4.527 0.000 0.000 0.331 16 F C 0.560 176.395 175.800 0.059 0.000 1.085 16 F CA -0.185 57.857 58.000 0.070 0.000 1.028 16 F CB 1.540 40.571 39.000 0.050 0.000 1.177 16 F HN 0.579 nan 8.300 nan 0.000 0.487 17 D N 1.987 122.528 120.400 0.234 0.000 2.352 17 D HA 0.232 4.872 4.640 0.000 0.000 0.245 17 D C 0.721 177.115 176.300 0.156 0.000 1.224 17 D CA 0.086 54.171 54.000 0.142 0.000 0.879 17 D CB 1.481 42.327 40.800 0.077 0.000 1.057 17 D HN 0.648 nan 8.370 nan 0.000 0.491 18 A N 3.019 125.909 122.820 0.118 0.000 2.172 18 A HA -0.116 4.204 4.320 0.000 0.000 0.216 18 A C 1.947 179.570 177.584 0.065 0.000 1.154 18 A CA 1.351 53.440 52.037 0.086 0.000 0.701 18 A CB -0.225 18.813 19.000 0.063 0.000 0.789 18 A HN 0.554 nan 8.150 nan 0.000 0.465 19 S N -0.928 114.808 115.700 0.061 0.000 2.528 19 S HA 0.140 4.610 4.470 0.000 0.000 0.219 19 S C 0.617 175.248 174.600 0.052 0.000 0.985 19 S CA -0.112 58.113 58.200 0.043 0.000 0.914 19 S CB -0.046 63.169 63.200 0.025 0.000 0.776 19 S HN 0.456 nan 8.310 nan 0.000 0.526 20 K N 1.869 122.322 120.400 0.088 0.000 2.234 20 K HA 0.447 4.767 4.320 0.000 0.000 0.277 20 K C -0.698 176.019 176.600 0.195 0.000 1.038 20 K CA -0.476 55.885 56.287 0.124 0.000 0.888 20 K CB 0.935 33.520 32.500 0.141 0.000 1.091 20 K HN 0.084 nan 8.250 nan 0.000 0.467 21 K N 2.599 123.101 120.400 0.170 0.000 2.426 21 K HA 0.365 4.685 4.320 0.000 0.000 0.251 21 K C -0.553 176.142 176.600 0.159 0.000 0.941 21 K CA -1.207 55.176 56.287 0.160 0.000 0.808 21 K CB 1.781 34.347 32.500 0.111 0.000 1.265 21 K HN 0.250 nan 8.250 nan 0.000 0.432 22 L N 1.970 123.268 121.223 0.124 0.000 2.453 22 L HA 0.070 4.410 4.340 0.000 0.000 0.272 22 L C 1.112 177.991 176.870 0.015 0.000 1.182 22 L CA 0.505 55.349 54.840 0.006 0.000 0.858 22 L CB 0.150 42.061 42.059 -0.248 0.000 1.120 22 L HN 0.751 nan 8.230 nan 0.000 0.474 23 T N 1.110 115.664 114.554 -0.000 0.000 2.802 23 T HA 0.148 4.498 4.350 0.000 0.000 0.305 23 T C -1.706 172.975 174.700 -0.031 0.000 1.053 23 T CA -1.218 60.880 62.100 -0.003 0.000 1.058 23 T CB 0.323 69.187 68.868 -0.007 0.000 0.988 23 T HN 0.469 nan 8.240 nan 0.000 0.539 24 P HA -0.125 nan 4.420 nan 0.000 0.216 24 P C 1.497 178.771 177.300 -0.043 0.000 1.150 24 P CA 1.254 64.344 63.100 -0.017 0.000 0.843 24 P CB 0.057 31.756 31.700 -0.002 0.000 0.787 25 E N -0.128 120.048 120.200 -0.040 0.000 2.051 25 E HA -0.250 4.100 4.350 0.000 0.000 0.192 25 E C 2.026 178.583 176.600 -0.070 0.000 0.991 25 E CA 1.185 57.557 56.400 -0.047 0.000 0.799 25 E CB -0.314 29.364 29.700 -0.036 0.000 0.748 25 E HN 0.260 nan 8.360 nan 0.000 0.449 26 Q N -0.125 119.625 119.800 -0.083 0.000 2.124 26 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 26 Q C 2.185 178.080 176.000 -0.175 0.000 0.977 26 Q CA 1.286 57.019 55.803 -0.117 0.000 0.850 26 Q CB -0.134 28.539 28.738 -0.108 0.000 0.901 26 Q HN 0.368 nan 8.270 nan 0.000 0.429 27 A N 1.113 123.799 122.820 -0.223 0.000 1.902 27 A HA -0.206 4.114 4.320 0.000 0.000 0.217 27 A C 1.920 179.417 177.584 -0.144 0.000 1.181 27 A CA 1.289 53.156 52.037 -0.284 0.000 0.623 27 A CB -0.267 18.577 19.000 -0.259 0.000 0.818 27 A HN 0.180 nan 8.150 nan 0.000 0.443 28 E N 0.043 120.185 120.200 -0.097 0.000 2.072 28 E HA -0.189 4.161 4.350 0.000 0.000 0.191 28 E C 2.187 178.746 176.600 -0.069 0.000 0.985 28 E CA 1.314 57.674 56.400 -0.066 0.000 0.801 28 E CB -0.428 29.243 29.700 -0.047 0.000 0.750 28 E HN 0.787 nan 8.360 nan 0.000 0.452 29 Q N 0.259 120.010 119.800 -0.081 0.000 2.084 29 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 29 Q C 2.494 178.450 176.000 -0.073 0.000 0.978 29 Q CA 1.510 57.266 55.803 -0.079 0.000 0.844 29 Q CB -0.332 28.352 28.738 -0.090 0.000 0.898 29 Q HN 0.452 nan 8.270 nan 0.000 0.426 30 I N -1.575 118.947 120.570 -0.079 0.000 2.394 30 I HA -0.198 3.972 4.170 0.000 0.000 0.251 30 I C 1.758 177.885 176.117 0.016 0.000 1.136 30 I CA 1.289 62.595 61.300 0.009 0.000 1.425 30 I CB -0.223 37.803 38.000 0.043 0.000 1.079 30 I HN -0.033 nan 8.210 nan 0.000 0.425 31 K N 1.060 121.409 120.400 -0.084 0.000 2.097 31 K HA -0.078 4.242 4.320 0.000 0.000 0.205 31 K C 2.118 178.644 176.600 -0.123 0.000 1.050 31 K CA 1.986 58.175 56.287 -0.163 0.000 0.938 31 K CB -0.359 32.066 32.500 -0.125 0.000 0.718 31 K HN 0.388 nan 8.250 nan 0.000 0.442 32 T N 2.180 116.714 114.554 -0.033 0.000 2.746 32 T HA -0.111 4.239 4.350 0.000 0.000 0.267 32 T C 1.882 176.635 174.700 0.088 0.000 1.039 32 T CA 1.047 63.185 62.100 0.063 0.000 1.142 32 T CB -0.199 68.673 68.868 0.006 0.000 0.866 32 T HN 0.108 nan 8.240 nan 0.000 0.444 33 L N 0.371 121.608 121.223 0.023 0.000 2.042 33 L HA -0.093 4.247 4.340 0.000 0.000 0.210 33 L C 2.476 179.326 176.870 -0.033 0.000 1.076 33 L CA 1.214 56.087 54.840 0.054 0.000 0.749 33 L CB -0.636 41.486 42.059 0.104 0.000 0.893 33 L HN 0.264 nan 8.230 nan 0.000 0.432 34 L N -0.774 120.286 121.223 -0.272 0.000 2.046 34 L HA -0.257 4.083 4.340 0.000 0.000 0.208 34 L C 2.713 179.197 176.870 -0.644 0.000 1.077 34 L CA 1.429 55.765 54.840 -0.840 0.000 0.747 34 L CB -0.569 40.466 42.059 -1.706 0.000 0.896 34 L HN 0.373 nan 8.230 nan 0.000 0.432 35 Q N -0.464 119.142 119.800 -0.322 0.000 2.119 35 Q HA -0.213 4.127 4.340 0.000 0.000 0.201 35 Q C 1.711 177.658 176.000 -0.089 0.000 0.972 35 Q CA 1.720 57.457 55.803 -0.110 0.000 0.847 35 Q CB -0.019 28.673 28.738 -0.076 0.000 0.903 35 Q HN 0.511 nan 8.270 nan 0.000 0.433 36 Y N 0.173 120.485 120.300 0.019 0.000 2.457 36 Y HA 0.225 4.775 4.550 0.000 0.000 0.263 36 Y C 0.751 176.710 175.900 0.100 0.000 1.164 36 Y CA -0.145 57.997 58.100 0.070 0.000 1.274 36 Y CB 0.668 39.144 38.460 0.026 0.000 1.097 36 Y HN -0.018 nan 8.280 nan 0.000 0.523 37 S N 2.509 118.308 115.700 0.165 0.000 2.558 37 S HA 0.041 4.511 4.470 0.000 0.000 0.291 37 S C -2.026 172.769 174.600 0.324 0.000 1.306 37 S CA -1.277 57.033 58.200 0.183 0.000 1.056 37 S CB 0.276 63.499 63.200 0.040 0.000 0.836 37 S HN 0.104 nan 8.310 nan 0.000 0.504 38 P HA 0.365 nan 4.420 nan 0.000 0.275 38 P C -1.136 176.338 177.300 0.290 0.000 1.266 38 P CA -0.454 62.782 63.100 0.228 0.000 0.793 38 P CB 0.779 32.565 31.700 0.143 0.000 1.074 39 S N -2.373 113.410 115.700 0.138 0.000 2.578 39 S HA 0.296 4.766 4.470 0.000 0.000 0.272 39 S C -0.571 174.000 174.600 -0.048 0.000 1.145 39 S CA -0.870 57.343 58.200 0.022 0.000 0.835 39 S CB 0.486 63.567 63.200 -0.198 0.000 1.104 39 S HN 0.500 nan 8.310 nan 0.000 0.458 40 S N 2.075 117.719 115.700 -0.092 0.000 2.673 40 S HA 0.310 4.780 4.470 0.000 0.000 0.308 40 S C 1.342 175.941 174.600 -0.002 0.000 1.246 40 S CA 1.287 59.468 58.200 -0.033 0.000 1.077 40 S CB -1.302 61.945 63.200 0.078 0.000 0.814 40 S HN 2.539 nan 8.310 nan 0.000 0.503 41 T N 1.724 116.279 114.554 0.002 0.000 5.060 41 T HA -0.326 4.024 4.350 0.000 0.000 0.309 41 T C 0.398 175.126 174.700 0.047 0.000 1.248 41 T CA 1.585 63.723 62.100 0.064 0.000 2.322 41 T CB -2.818 66.168 68.868 0.197 0.000 1.982 41 T HN 1.495 nan 8.240 nan 0.000 0.955 42 N N -0.185 118.512 118.700 -0.005 0.000 2.725 42 N HA -0.245 4.495 4.740 0.000 0.000 0.249 42 N C 1.065 176.522 175.510 -0.088 0.000 1.103 42 N CA 1.927 54.956 53.050 -0.035 0.000 0.707 42 N CB -1.469 37.019 38.487 0.001 0.000 1.043 42 N HN 1.251 nan 8.380 nan 0.000 0.553 43 S N -0.955 114.670 115.700 -0.125 0.000 2.447 43 S HA -0.139 4.331 4.470 0.000 0.000 0.233 43 S C 0.691 175.176 174.600 -0.193 0.000 1.006 43 S CA 1.074 59.215 58.200 -0.097 0.000 0.957 43 S CB -0.204 62.904 63.200 -0.153 0.000 0.773 43 S HN 0.515 nan 8.310 nan 0.000 0.507 44 Q N 1.376 120.800 119.800 -0.627 0.000 2.431 44 Q HA -0.109 4.231 4.340 0.000 0.000 0.344 44 Q C -2.316 173.028 176.000 -1.094 0.000 1.384 44 Q CA 0.491 55.484 55.803 -1.350 0.000 0.984 44 Q CB -1.451 26.927 28.738 -0.600 0.000 1.204 44 Q HN 0.587 nan 8.270 nan 0.000 0.392 45 P HA 0.071 nan 4.420 nan 0.000 0.212 45 P C -1.027 176.087 177.300 -0.309 0.000 1.816 45 P CA 0.219 62.976 63.100 -0.572 0.000 0.944 45 P CB -0.686 30.692 31.700 -0.536 0.000 1.896 46 W N -0.353 120.862 121.300 -0.141 0.000 3.118 46 W HA 0.685 5.345 4.660 0.000 0.000 0.328 46 W C -1.782 174.470 176.519 -0.444 0.000 1.239 46 W CA -1.438 55.734 57.345 -0.288 0.000 1.176 46 W CB 0.247 29.464 29.460 -0.405 0.000 1.433 46 W HN 0.004 nan 8.180 nan 0.000 0.562 47 H N 0.224 118.959 119.070 -0.557 0.000 2.851 47 H HA 0.709 5.265 4.556 0.000 0.000 0.372 47 H C -1.791 172.924 175.328 -1.021 0.000 1.158 47 H CA -1.162 54.382 56.048 -0.840 0.000 1.159 47 H CB 1.564 30.644 29.762 -1.137 0.000 1.757 47 H HN 0.296 nan 8.280 nan 0.000 0.546 48 F N 3.859 123.390 119.950 -0.698 0.000 2.520 48 F HA 0.455 4.982 4.527 0.000 0.000 0.322 48 F C -0.431 175.059 175.800 -0.517 0.000 1.103 48 F CA -0.813 56.805 58.000 -0.636 0.000 0.926 48 F CB 1.264 39.815 39.000 -0.749 0.000 1.154 48 F HN 0.272 nan 8.300 nan 0.000 0.453 49 I N 3.553 123.954 120.570 -0.282 0.000 2.339 49 I HA 0.384 4.554 4.170 0.000 0.000 0.290 49 I C -0.864 175.080 176.117 -0.288 0.000 0.994 49 I CA -0.847 60.275 61.300 -0.297 0.000 1.191 49 I CB 1.518 39.222 38.000 -0.493 0.000 1.343 49 I HN 0.257 nan 8.210 nan 0.000 0.458 50 V N 6.452 126.238 119.914 -0.214 0.000 2.294 50 V HA 0.466 4.586 4.120 0.000 0.000 0.272 50 V C 0.493 176.504 176.094 -0.137 0.000 1.027 50 V CA -0.553 61.645 62.300 -0.172 0.000 0.823 50 V CB 1.057 32.807 31.823 -0.122 0.000 1.030 50 V HN 0.807 nan 8.190 nan 0.000 0.457 51 A N 3.707 126.432 122.820 -0.158 0.000 2.276 51 A HA 0.652 4.973 4.320 0.000 0.000 0.300 51 A C 0.907 178.365 177.584 -0.210 0.000 1.235 51 A CA 0.265 52.219 52.037 -0.138 0.000 0.867 51 A CB 0.797 19.734 19.000 -0.105 0.000 1.137 51 A HN 1.023 nan 8.150 nan 0.000 0.527 52 S N 0.909 116.459 115.700 -0.251 0.000 2.653 52 S HA 0.089 4.559 4.470 0.000 0.000 0.259 52 S C 0.873 175.334 174.600 -0.232 0.000 1.076 52 S CA 0.653 58.612 58.200 -0.403 0.000 1.051 52 S CB -0.730 61.975 63.200 -0.825 0.000 0.994 52 S HN 1.125 nan 8.310 nan 0.000 0.552 53 T N 0.830 115.301 114.554 -0.137 0.000 2.813 53 T HA 0.384 4.734 4.350 0.000 0.000 0.297 53 T C 0.880 175.540 174.700 -0.067 0.000 1.036 53 T CA -0.277 61.773 62.100 -0.083 0.000 1.044 53 T CB 0.725 69.564 68.868 -0.048 0.000 0.993 53 T HN 0.250 nan 8.240 nan 0.000 0.535 54 E N 0.267 120.439 120.200 -0.048 0.000 2.051 54 E HA -0.192 4.158 4.350 0.000 0.000 0.192 54 E C 2.068 178.652 176.600 -0.026 0.000 0.991 54 E CA 1.378 57.756 56.400 -0.036 0.000 0.799 54 E CB -0.073 29.612 29.700 -0.026 0.000 0.748 54 E HN 0.879 nan 8.360 nan 0.000 0.449 55 E N 0.158 120.345 120.200 -0.022 0.000 2.077 55 E HA -0.149 4.201 4.350 0.000 0.000 0.193 55 E C 2.178 178.777 176.600 -0.002 0.000 0.989 55 E CA 1.041 57.431 56.400 -0.016 0.000 0.800 55 E CB -0.133 29.555 29.700 -0.019 0.000 0.746 55 E HN 0.262 nan 8.360 nan 0.000 0.452 56 G N 1.106 109.911 108.800 0.008 0.000 2.421 56 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 56 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 56 G C 1.538 176.474 174.900 0.060 0.000 1.171 56 G CA 0.860 45.995 45.100 0.058 0.000 0.775 56 G HN 0.172 nan 8.290 nan 0.000 0.543 57 K N 0.484 120.880 120.400 -0.007 0.000 2.097 57 K HA 0.075 4.395 4.320 0.000 0.000 0.206 57 K C 2.905 179.506 176.600 0.002 0.000 1.049 57 K CA 0.920 57.192 56.287 -0.025 0.000 0.933 57 K CB -0.182 32.279 32.500 -0.065 0.000 0.717 57 K HN 0.270 nan 8.250 nan 0.000 0.442 58 A N 1.426 124.248 122.820 0.002 0.000 1.969 58 A HA -0.157 4.163 4.320 0.000 0.000 0.218 58 A C 1.995 179.589 177.584 0.016 0.000 1.169 58 A CA 1.195 53.234 52.037 0.004 0.000 0.635 58 A CB -0.306 18.690 19.000 -0.007 0.000 0.810 58 A HN 0.197 nan 8.150 nan 0.000 0.445 59 R N -0.725 119.791 120.500 0.027 0.000 2.075 59 R HA -0.071 4.269 4.340 0.000 0.000 0.232 59 R C 2.024 178.405 176.300 0.134 0.000 1.126 59 R CA 1.454 57.561 56.100 0.012 0.000 0.963 59 R CB -0.543 29.699 30.300 -0.096 0.000 0.858 59 R HN 0.382 nan 8.270 nan 0.000 0.435 60 V N 1.043 121.081 119.914 0.208 0.000 2.343 60 V HA -0.217 3.903 4.120 0.000 0.000 0.247 60 V C 2.332 178.467 176.094 0.068 0.000 1.051 60 V CA 1.946 64.341 62.300 0.159 0.000 1.036 60 V CB -0.652 31.180 31.823 0.015 0.000 0.654 60 V HN 0.410 nan 8.190 nan 0.000 0.451 61 A N -0.629 122.216 122.820 0.042 0.000 2.121 61 A HA -0.179 4.141 4.320 0.000 0.000 0.218 61 A C 2.196 179.816 177.584 0.059 0.000 1.154 61 A CA 1.340 53.398 52.037 0.036 0.000 0.679 61 A CB -0.453 18.559 19.000 0.020 0.000 0.795 61 A HN 0.560 nan 8.150 nan 0.000 0.458 62 K N 0.495 120.932 120.400 0.062 0.000 2.211 62 K HA -0.137 4.183 4.320 0.000 0.000 0.204 62 K C 2.159 178.822 176.600 0.105 0.000 1.047 62 K CA 1.508 57.834 56.287 0.064 0.000 0.935 62 K CB -0.174 32.352 32.500 0.044 0.000 0.728 62 K HN 0.686 nan 8.250 nan 0.000 0.452 63 S N 0.500 116.282 115.700 0.137 0.000 2.481 63 S HA 0.002 4.472 4.470 0.000 0.000 0.231 63 S C 1.317 176.063 174.600 0.243 0.000 0.996 63 S CA 0.463 58.789 58.200 0.209 0.000 0.942 63 S CB 0.029 63.397 63.200 0.279 0.000 0.768 63 S HN 0.200 nan 8.310 nan 0.000 0.520 64 A N 1.319 124.252 122.820 0.189 0.000 3.118 64 A HA 0.754 5.074 4.320 0.000 0.000 0.256 64 A C 0.506 178.209 177.584 0.198 0.000 1.667 64 A CA -0.095 52.074 52.037 0.219 0.000 1.338 64 A CB -1.111 17.980 19.000 0.152 0.000 1.127 64 A HN 0.755 nan 8.150 nan 0.000 0.634 65 A N -0.405 122.560 122.820 0.242 0.000 2.350 65 A HA 0.880 5.200 4.320 0.000 0.000 0.318 65 A C 1.083 178.727 177.584 0.100 0.000 1.132 65 A CA 0.145 52.267 52.037 0.142 0.000 0.811 65 A CB 0.482 19.555 19.000 0.121 0.000 1.313 65 A HN 2.242 nan 8.150 nan 0.000 0.454 66 G N 1.142 109.948 108.800 0.010 0.000 2.596 66 G HA2 -0.341 3.619 3.960 0.000 0.000 0.304 66 G HA3 -0.341 3.619 3.960 0.000 0.000 0.304 66 G C 0.701 175.529 174.900 -0.120 0.000 1.189 66 G CA 0.612 45.672 45.100 -0.066 0.000 0.986 66 G HN 0.886 nan 8.290 nan 0.000 0.548 67 N N 0.473 118.996 118.700 -0.295 0.000 2.573 67 N HA -0.004 4.736 4.740 0.000 0.000 0.187 67 N C 1.263 176.643 175.510 -0.218 0.000 1.107 67 N CA 1.369 54.234 53.050 -0.308 0.000 0.918 67 N CB -0.149 38.062 38.487 -0.460 0.000 0.966 67 N HN 0.555 nan 8.380 nan 0.000 0.448 68 Y N -0.860 119.495 120.300 0.091 0.000 2.507 68 Y HA 0.211 4.761 4.550 0.000 0.000 0.254 68 Y C 1.812 177.775 175.900 0.104 0.000 1.171 68 Y CA -0.692 57.480 58.100 0.120 0.000 1.238 68 Y CB -0.379 38.156 38.460 0.124 0.000 1.148 68 Y HN -0.189 nan 8.280 nan 0.000 0.525 69 V N -0.419 119.574 119.914 0.132 0.000 2.594 69 V HA -0.259 3.861 4.120 0.000 0.000 0.253 69 V C 1.539 177.602 176.094 -0.052 0.000 1.069 69 V CA 1.839 64.134 62.300 -0.009 0.000 1.082 69 V CB -0.504 31.221 31.823 -0.163 0.000 0.680 69 V HN 0.312 nan 8.190 nan 0.000 0.469 70 F N 0.615 120.644 119.950 0.132 0.000 2.802 70 F HA 0.128 4.655 4.527 0.000 0.000 0.300 70 F C 1.842 177.729 175.800 0.145 0.000 1.168 70 F CA 0.558 58.634 58.000 0.128 0.000 1.433 70 F CB -0.300 38.771 39.000 0.118 0.000 1.115 70 F HN 0.293 nan 8.300 nan 0.000 0.582 71 N N -0.473 118.396 118.700 0.282 0.000 2.236 71 N HA -0.053 4.687 4.740 0.000 0.000 0.196 71 N C 1.852 177.457 175.510 0.159 0.000 1.114 71 N CA 0.188 53.371 53.050 0.222 0.000 0.859 71 N CB -0.012 38.604 38.487 0.215 0.000 0.982 71 N HN 0.392 nan 8.380 nan 0.000 0.493 72 E N 1.431 121.707 120.200 0.127 0.000 2.051 72 E HA -0.099 4.251 4.350 0.000 0.000 0.192 72 E C 1.528 178.173 176.600 0.075 0.000 0.991 72 E CA 0.825 57.274 56.400 0.081 0.000 0.799 72 E CB 0.247 29.974 29.700 0.046 0.000 0.748 72 E HN 0.155 nan 8.360 nan 0.000 0.449 73 R N 0.545 121.103 120.500 0.098 0.000 2.096 73 R HA -0.126 4.214 4.340 0.000 0.000 0.235 73 R C 2.322 178.702 176.300 0.134 0.000 1.127 73 R CA 1.206 57.371 56.100 0.108 0.000 0.968 73 R CB -0.243 30.136 30.300 0.132 0.000 0.861 73 R HN 0.161 nan 8.270 nan 0.000 0.440 74 K N 0.262 120.768 120.400 0.176 0.000 2.063 74 K HA -0.107 4.213 4.320 0.000 0.000 0.208 74 K C 2.158 178.754 176.600 -0.007 0.000 1.048 74 K CA 1.668 58.090 56.287 0.224 0.000 0.928 74 K CB -0.109 32.554 32.500 0.272 0.000 0.713 74 K HN 0.145 nan 8.250 nan 0.000 0.442 75 M N 0.226 119.821 119.600 -0.009 0.000 2.319 75 M HA -0.078 4.402 4.480 0.000 0.000 0.265 75 M C 1.891 178.140 176.300 -0.084 0.000 1.068 75 M CA 1.262 56.516 55.300 -0.077 0.000 1.118 75 M CB -0.065 32.509 32.600 -0.042 0.000 1.395 75 M HN 0.110 nan 8.290 nan 0.000 0.435 76 L N -0.599 120.603 121.223 -0.035 0.000 2.202 76 L HA -0.082 4.258 4.340 0.000 0.000 0.205 76 L C 1.559 178.408 176.870 -0.034 0.000 1.083 76 L CA 0.585 55.409 54.840 -0.027 0.000 0.790 76 L CB -0.359 41.703 42.059 0.005 0.000 0.942 76 L HN 0.203 nan 8.230 nan 0.000 0.452 77 D N 0.424 120.816 120.400 -0.014 0.000 2.305 77 D HA 0.103 4.743 4.640 0.000 0.000 0.206 77 D C 1.076 177.350 176.300 -0.044 0.000 0.974 77 D CA 0.363 54.381 54.000 0.029 0.000 0.871 77 D CB 0.168 41.055 40.800 0.146 0.000 0.947 77 D HN 0.174 nan 8.370 nan 0.000 0.516 78 A N 0.430 123.070 122.820 -0.301 0.000 2.386 78 A HA 0.204 4.524 4.320 0.000 0.000 0.246 78 A C 1.643 179.084 177.584 -0.239 0.000 1.089 78 A CA 0.211 51.909 52.037 -0.565 0.000 0.790 78 A CB 0.689 19.007 19.000 -1.137 0.000 1.042 78 A HN 0.060 nan 8.150 nan 0.000 0.497 79 S N -0.662 114.953 115.700 -0.142 0.000 2.336 79 S HA 0.006 4.476 4.470 0.000 0.000 0.216 79 S C 0.379 174.950 174.600 -0.050 0.000 1.032 79 S CA 1.115 59.323 58.200 0.014 0.000 0.973 79 S CB -0.342 62.970 63.200 0.186 0.000 0.888 79 S HN 0.767 nan 8.310 nan 0.000 0.455 80 H N -0.502 118.483 119.070 -0.142 0.000 2.689 80 H HA 0.586 5.142 4.556 0.000 0.000 0.346 80 H C -1.347 173.892 175.328 -0.149 0.000 1.037 80 H CA -0.502 55.473 56.048 -0.121 0.000 1.234 80 H CB 1.757 31.468 29.762 -0.086 0.000 1.572 80 H HN 0.032 nan 8.280 nan 0.000 0.524 81 V N 4.640 124.499 119.914 -0.092 0.000 2.378 81 V HA 0.271 4.391 4.120 0.000 0.000 0.288 81 V C -0.346 175.655 176.094 -0.155 0.000 1.016 81 V CA -0.786 61.435 62.300 -0.131 0.000 0.840 81 V CB 1.599 33.325 31.823 -0.162 0.000 0.994 81 V HN 0.508 nan 8.190 nan 0.000 0.431 82 V N 5.987 125.805 119.914 -0.160 0.000 2.383 82 V HA 0.350 4.470 4.120 0.000 0.000 0.275 82 V C 0.066 175.990 176.094 -0.283 0.000 1.036 82 V CA -0.548 61.567 62.300 -0.309 0.000 0.889 82 V CB 1.701 33.201 31.823 -0.537 0.000 0.985 82 V HN 0.609 nan 8.190 nan 0.000 0.459 83 V N 6.007 125.719 119.914 -0.336 0.000 2.364 83 V HA 0.376 4.496 4.120 0.000 0.000 0.272 83 V C -0.216 175.719 176.094 -0.265 0.000 1.036 83 V CA -0.324 61.808 62.300 -0.280 0.000 0.880 83 V CB 0.608 32.222 31.823 -0.347 0.000 0.991 83 V HN 0.633 nan 8.190 nan 0.000 0.460 84 F N 3.651 123.478 119.950 -0.206 0.000 2.424 84 F HA 0.432 4.959 4.527 0.000 0.000 0.356 84 F C 0.636 176.354 175.800 -0.136 0.000 1.110 84 F CA -0.110 57.798 58.000 -0.153 0.000 1.161 84 F CB 0.760 39.654 39.000 -0.177 0.000 1.115 84 F HN 0.417 nan 8.300 nan 0.000 0.507 85 C N 2.759 122.031 119.300 -0.047 0.000 2.507 85 C HA 0.879 5.339 4.460 0.000 0.000 0.319 85 C C 0.224 175.251 174.990 0.062 0.000 1.208 85 C CA -0.998 58.023 59.018 0.006 0.000 1.619 85 C CB 0.853 28.558 27.740 -0.060 0.000 2.230 85 C HN 0.915 nan 8.230 nan 0.000 0.492 86 A N 2.113 125.005 122.820 0.120 0.000 2.325 86 A HA 0.656 4.976 4.320 0.000 0.000 0.333 86 A C -0.298 177.340 177.584 0.090 0.000 1.155 86 A CA -0.542 51.553 52.037 0.096 0.000 0.814 86 A CB 0.450 19.483 19.000 0.055 0.000 1.206 86 A HN 0.896 nan 8.150 nan 0.000 0.482 87 K N 0.375 120.728 120.400 -0.078 0.000 2.414 87 K HA 0.147 4.467 4.320 0.000 0.000 0.272 87 K C 1.114 177.571 176.600 -0.239 0.000 0.993 87 K CA 0.803 56.876 56.287 -0.358 0.000 0.964 87 K CB 0.433 32.585 32.500 -0.580 0.000 0.925 87 K HN 0.829 nan 8.250 nan 0.000 0.487 88 T N -1.569 112.826 114.554 -0.265 0.000 3.067 88 T HA 0.240 4.590 4.350 0.000 0.000 0.257 88 T C 0.393 175.012 174.700 -0.135 0.000 1.105 88 T CA -0.075 61.932 62.100 -0.154 0.000 1.104 88 T CB 0.311 69.102 68.868 -0.128 0.000 0.925 88 T HN 0.544 nan 8.240 nan 0.000 0.498 89 A N 0.881 123.597 122.820 -0.174 0.000 2.566 89 A HA 0.723 5.043 4.320 0.000 0.000 0.297 89 A C -1.106 176.404 177.584 -0.123 0.000 1.059 89 A CA -0.981 50.992 52.037 -0.105 0.000 0.691 89 A CB 1.366 20.323 19.000 -0.070 0.000 1.282 89 A HN 0.224 nan 8.150 nan 0.000 0.401 90 M N 3.577 123.161 119.600 -0.026 0.000 2.077 90 M HA 0.346 4.826 4.480 0.000 0.000 0.348 90 M C -0.608 175.727 176.300 0.058 0.000 1.252 90 M CA -0.889 54.420 55.300 0.016 0.000 1.096 90 M CB -0.097 32.612 32.600 0.182 0.000 1.568 90 M HN 0.710 nan 8.290 nan 0.000 0.456 91 D N 2.625 123.061 120.400 0.060 0.000 2.272 91 D HA 0.235 4.875 4.640 0.000 0.000 0.247 91 D C -0.455 175.930 176.300 0.141 0.000 0.990 91 D CA -0.504 53.547 54.000 0.085 0.000 0.931 91 D CB 0.984 41.820 40.800 0.060 0.000 1.195 91 D HN 0.473 nan 8.370 nan 0.000 0.477 92 D N 0.401 120.865 120.400 0.107 0.000 2.219 92 D HA -0.084 4.556 4.640 0.000 0.000 0.205 92 D C 2.081 178.446 176.300 0.108 0.000 0.970 92 D CA 0.601 54.662 54.000 0.103 0.000 0.851 92 D CB 0.301 41.142 40.800 0.068 0.000 0.943 92 D HN 0.183 nan 8.370 nan 0.000 0.488 93 V N 0.635 120.618 119.914 0.115 0.000 2.343 93 V HA -0.191 3.929 4.120 0.000 0.000 0.247 93 V C 2.186 178.361 176.094 0.136 0.000 1.051 93 V CA 1.173 63.537 62.300 0.106 0.000 1.036 93 V CB -0.366 31.520 31.823 0.104 0.000 0.654 93 V HN 0.406 nan 8.190 nan 0.000 0.451 94 W N -0.190 121.113 121.300 0.005 0.000 2.381 94 W HA -0.147 4.513 4.660 0.000 0.000 0.301 94 W C 2.109 178.633 176.519 0.008 0.000 1.205 94 W CA 1.119 58.464 57.345 -0.001 0.000 1.285 94 W CB -0.115 29.333 29.460 -0.021 0.000 1.133 94 W HN 0.226 nan 8.180 nan 0.000 0.521 95 L N 1.361 122.710 121.223 0.211 0.000 2.083 95 L HA -0.192 4.148 4.340 0.000 0.000 0.209 95 L C 2.468 179.359 176.870 0.036 0.000 1.083 95 L CA 1.937 56.857 54.840 0.133 0.000 0.752 95 L CB -1.557 40.596 42.059 0.156 0.000 0.899 95 L HN -0.038 nan 8.230 nan 0.000 0.433 96 K N -0.689 119.725 120.400 0.024 0.000 2.097 96 K HA -0.185 4.135 4.320 0.000 0.000 0.205 96 K C 2.192 178.758 176.600 -0.056 0.000 1.050 96 K CA 0.971 57.256 56.287 -0.003 0.000 0.938 96 K CB -0.123 32.382 32.500 0.008 0.000 0.718 96 K HN 0.132 nan 8.250 nan 0.000 0.442 97 L N 0.850 121.993 121.223 -0.133 0.000 2.012 97 L HA -0.183 4.157 4.340 0.000 0.000 0.210 97 L C 2.019 178.743 176.870 -0.245 0.000 1.073 97 L CA 1.420 56.119 54.840 -0.236 0.000 0.748 97 L CB -0.312 41.483 42.059 -0.440 0.000 0.891 97 L HN -0.007 nan 8.230 nan 0.000 0.431 98 V N -1.574 118.176 119.914 -0.274 0.000 2.295 98 V HA -0.259 3.862 4.120 0.000 0.000 0.246 98 V C 2.435 178.506 176.094 -0.039 0.000 1.049 98 V CA 1.696 63.883 62.300 -0.187 0.000 1.024 98 V CB -0.358 31.378 31.823 -0.145 0.000 0.648 98 V HN 0.397 nan 8.190 nan 0.000 0.447 99 V N 0.084 120.014 119.914 0.027 0.000 2.427 99 V HA -0.222 3.898 4.120 0.000 0.000 0.248 99 V C 2.188 178.384 176.094 0.169 0.000 1.051 99 V CA 2.323 64.712 62.300 0.147 0.000 1.048 99 V CB -0.443 31.445 31.823 0.109 0.000 0.666 99 V HN 0.592 nan 8.190 nan 0.000 0.456 100 D N -0.675 119.762 120.400 0.062 0.000 2.144 100 D HA -0.180 4.460 4.640 0.000 0.000 0.199 100 D C 2.092 178.413 176.300 0.034 0.000 0.984 100 D CA 1.448 55.479 54.000 0.052 0.000 0.834 100 D CB -0.157 40.645 40.800 0.003 0.000 0.955 100 D HN 0.497 nan 8.370 nan 0.000 0.465 101 Q N 1.053 120.844 119.800 -0.015 0.000 2.079 101 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 101 Q C 1.744 177.721 176.000 -0.039 0.000 0.974 101 Q CA 1.384 57.163 55.803 -0.041 0.000 0.840 101 Q CB -0.096 28.589 28.738 -0.089 0.000 0.898 101 Q HN 0.310 nan 8.270 nan 0.000 0.430 102 E N -0.093 120.090 120.200 -0.028 0.000 2.118 102 E HA -0.206 4.144 4.350 0.000 0.000 0.195 102 E C 1.449 177.904 176.600 -0.241 0.000 0.992 102 E CA 1.173 57.485 56.400 -0.148 0.000 0.804 102 E CB -0.096 29.518 29.700 -0.144 0.000 0.741 102 E HN 0.441 nan 8.360 nan 0.000 0.458 103 D N 0.409 120.834 120.400 0.042 0.000 2.097 103 D HA -0.078 4.562 4.640 0.000 0.000 0.197 103 D C 1.924 178.245 176.300 0.035 0.000 0.984 103 D CA 1.400 55.494 54.000 0.156 0.000 0.826 103 D CB -0.110 40.882 40.800 0.319 0.000 0.973 103 D HN 0.105 nan 8.370 nan 0.000 0.460 104 A N 0.380 123.212 122.820 0.020 0.000 1.978 104 A HA -0.172 4.149 4.320 0.000 0.000 0.220 104 A C 1.758 179.330 177.584 -0.020 0.000 1.170 104 A CA 1.840 53.878 52.037 0.002 0.000 0.636 104 A CB -0.441 18.557 19.000 -0.003 0.000 0.810 104 A HN 0.194 nan 8.150 nan 0.000 0.448 105 D N -1.571 118.799 120.400 -0.051 0.000 2.355 105 D HA 0.244 4.884 4.640 0.000 0.000 0.218 105 D C 1.262 177.516 176.300 -0.077 0.000 1.004 105 D CA 1.132 55.098 54.000 -0.057 0.000 0.880 105 D CB 0.107 40.869 40.800 -0.064 0.000 0.911 105 D HN 0.630 nan 8.370 nan 0.000 0.528 106 G N 1.400 110.139 108.800 -0.101 0.000 2.140 106 G HA2 -0.305 3.655 3.960 0.000 0.000 0.211 106 G HA3 -0.305 3.655 3.960 0.000 0.000 0.211 106 G C 1.018 175.821 174.900 -0.161 0.000 1.013 106 G CA -0.147 44.899 45.100 -0.089 0.000 0.705 106 G HN 0.294 nan 8.290 nan 0.000 0.508 107 R N -1.072 119.214 120.500 -0.357 0.000 2.240 107 R HA 0.244 4.584 4.340 0.000 0.000 0.203 107 R C 0.253 176.267 176.300 -0.476 0.000 1.011 107 R CA 0.553 56.359 56.100 -0.489 0.000 1.007 107 R CB 0.115 29.992 30.300 -0.705 0.000 0.911 107 R HN 0.454 nan 8.270 nan 0.000 0.468 108 F N -0.995 118.964 119.950 0.015 0.000 2.444 108 F HA 0.353 4.880 4.527 0.000 0.000 0.342 108 F C 1.041 176.848 175.800 0.012 0.000 1.121 108 F CA -0.973 57.036 58.000 0.014 0.000 0.997 108 F CB 1.619 40.626 39.000 0.013 0.000 1.130 108 F HN -0.148 nan 8.300 nan 0.000 0.454 109 A N 1.758 124.699 122.820 0.201 0.000 1.970 109 A HA 0.106 4.426 4.320 0.000 0.000 0.216 109 A C 0.927 178.571 177.584 0.099 0.000 1.170 109 A CA 1.462 53.566 52.037 0.113 0.000 0.645 109 A CB -0.383 18.666 19.000 0.082 0.000 0.816 109 A HN 0.734 nan 8.150 nan 0.000 0.447 110 T N -6.513 108.106 114.554 0.108 0.000 2.864 110 T HA 0.526 4.876 4.350 0.000 0.000 0.299 110 T C -2.668 172.045 174.700 0.022 0.000 1.166 110 T CA -1.296 60.838 62.100 0.055 0.000 1.007 110 T CB 1.555 70.442 68.868 0.032 0.000 1.219 110 T HN -0.139 nan 8.240 nan 0.000 0.506 111 P HA -0.029 nan 4.420 nan 0.000 0.218 111 P C 1.069 178.317 177.300 -0.088 0.000 1.148 111 P CA 1.087 64.159 63.100 -0.047 0.000 0.822 111 P CB 0.094 31.778 31.700 -0.026 0.000 0.784 112 E N -0.341 119.825 120.200 -0.056 0.000 2.106 112 E HA -0.105 4.245 4.350 0.000 0.000 0.192 112 E C 2.155 178.701 176.600 -0.090 0.000 0.984 112 E CA 1.386 57.749 56.400 -0.061 0.000 0.806 112 E CB -1.014 28.669 29.700 -0.029 0.000 0.750 112 E HN 0.146 nan 8.360 nan 0.000 0.458 113 A N 1.145 123.919 122.820 -0.076 0.000 1.902 113 A HA -0.253 4.067 4.320 0.000 0.000 0.217 113 A C 2.082 179.447 177.584 -0.364 0.000 1.181 113 A CA 1.812 53.803 52.037 -0.076 0.000 0.623 113 A CB -0.438 18.613 19.000 0.085 0.000 0.818 113 A HN 0.142 nan 8.150 nan 0.000 0.443 114 K N -0.307 119.707 120.400 -0.642 0.000 2.026 114 K HA -0.096 4.224 4.320 0.000 0.000 0.208 114 K C 2.139 178.391 176.600 -0.580 0.000 1.048 114 K CA 1.288 56.856 56.287 -1.198 0.000 0.929 114 K CB -0.346 31.684 32.500 -0.784 0.000 0.713 114 K HN 0.355 nan 8.250 nan 0.000 0.439 115 A N 0.879 123.516 122.820 -0.306 0.000 1.933 115 A HA -0.094 4.226 4.320 0.000 0.000 0.218 115 A C 2.286 179.797 177.584 -0.122 0.000 1.175 115 A CA 1.845 53.782 52.037 -0.166 0.000 0.628 115 A CB -0.727 18.210 19.000 -0.105 0.000 0.814 115 A HN 0.496 nan 8.150 nan 0.000 0.444 116 A N 0.145 122.892 122.820 -0.121 0.000 1.898 116 A HA -0.175 4.145 4.320 0.000 0.000 0.216 116 A C 1.938 179.508 177.584 -0.023 0.000 1.181 116 A CA 1.896 53.900 52.037 -0.055 0.000 0.620 116 A CB -0.741 18.238 19.000 -0.035 0.000 0.819 116 A HN 0.668 nan 8.150 nan 0.000 0.442 117 N N -0.076 118.588 118.700 -0.060 0.000 2.120 117 N HA -0.202 4.538 4.740 0.000 0.000 0.188 117 N C 1.492 177.037 175.510 0.057 0.000 1.024 117 N CA 1.830 54.905 53.050 0.042 0.000 0.852 117 N CB -0.277 38.276 38.487 0.110 0.000 1.003 117 N HN 0.471 nan 8.380 nan 0.000 0.424 118 D N -0.025 120.362 120.400 -0.022 0.000 2.117 118 D HA -0.180 4.460 4.640 0.000 0.000 0.197 118 D C 1.877 178.215 176.300 0.063 0.000 0.987 118 D CA 1.101 55.115 54.000 0.023 0.000 0.829 118 D CB -0.064 40.720 40.800 -0.027 0.000 0.961 118 D HN 0.263 nan 8.370 nan 0.000 0.460 119 K N -0.620 119.803 120.400 0.039 0.000 2.057 119 K HA -0.069 4.251 4.320 0.000 0.000 0.207 119 K C 2.157 178.826 176.600 0.116 0.000 1.049 119 K CA 1.440 57.761 56.287 0.057 0.000 0.931 119 K CB -0.417 32.093 32.500 0.018 0.000 0.714 119 K HN 0.214 nan 8.250 nan 0.000 0.440 120 G N 0.930 109.809 108.800 0.132 0.000 2.402 120 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 120 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 120 G C 1.539 176.672 174.900 0.389 0.000 1.162 120 G CA 0.771 46.006 45.100 0.224 0.000 0.777 120 G HN 0.323 nan 8.290 nan 0.000 0.539 121 R N 0.537 121.221 120.500 0.307 0.000 2.081 121 R HA -0.015 4.326 4.340 0.000 0.000 0.235 121 R C 2.425 178.919 176.300 0.324 0.000 1.131 121 R CA 1.570 57.875 56.100 0.342 0.000 0.960 121 R CB -0.235 30.209 30.300 0.241 0.000 0.856 121 R HN 0.255 nan 8.270 nan 0.000 0.436 122 K N -0.390 120.144 120.400 0.223 0.000 2.211 122 K HA -0.154 4.166 4.320 0.000 0.000 0.203 122 K C 1.831 178.497 176.600 0.111 0.000 1.050 122 K CA 1.338 57.716 56.287 0.152 0.000 0.945 122 K CB -0.235 32.328 32.500 0.105 0.000 0.732 122 K HN 0.188 nan 8.250 nan 0.000 0.451 123 F N 0.766 120.711 119.950 -0.008 0.000 2.095 123 F HA -0.261 4.266 4.527 0.000 0.000 0.298 123 F C 1.632 177.277 175.800 -0.258 0.000 1.104 123 F CA 1.566 59.464 58.000 -0.169 0.000 1.232 123 F CB -0.172 38.665 39.000 -0.272 0.000 0.987 123 F HN -0.113 nan 8.300 nan 0.000 0.475 124 F N 0.384 120.256 119.950 -0.129 0.000 2.128 124 F HA -0.005 4.522 4.527 0.000 0.000 0.295 124 F C 2.617 178.170 175.800 -0.412 0.000 1.100 124 F CA 1.082 58.910 58.000 -0.285 0.000 1.260 124 F CB -1.232 37.797 39.000 0.049 0.000 1.009 124 F HN 0.056 nan 8.300 nan 0.000 0.476 125 A N 0.033 122.825 122.820 -0.046 0.000 1.940 125 A HA -0.201 4.119 4.320 0.000 0.000 0.219 125 A C 1.850 179.311 177.584 -0.205 0.000 1.176 125 A CA 2.168 54.105 52.037 -0.168 0.000 0.631 125 A CB -0.769 18.327 19.000 0.161 0.000 0.814 125 A HN 0.285 nan 8.150 nan 0.000 0.446 126 D N -1.029 119.260 120.400 -0.184 0.000 2.183 126 D HA -0.085 4.555 4.640 0.000 0.000 0.203 126 D C 1.846 177.970 176.300 -0.294 0.000 0.969 126 D CA 1.080 54.969 54.000 -0.183 0.000 0.842 126 D CB -0.338 40.378 40.800 -0.140 0.000 0.957 126 D HN 0.472 nan 8.370 nan 0.000 0.484 127 M N 0.031 119.334 119.600 -0.495 0.000 2.106 127 M HA -0.214 4.266 4.480 0.000 0.000 0.259 127 M C 1.952 177.904 176.300 -0.580 0.000 1.068 127 M CA 1.518 56.450 55.300 -0.613 0.000 1.100 127 M CB 0.070 32.148 32.600 -0.869 0.000 1.351 127 M HN 0.116 nan 8.290 nan 0.000 0.404 128 H N -0.821 117.994 119.070 -0.424 0.000 2.329 128 H HA 0.020 4.576 4.556 0.000 0.000 0.306 128 H C 1.853 177.088 175.328 -0.154 0.000 1.062 128 H CA 1.567 57.414 56.048 -0.335 0.000 1.364 128 H CB -0.345 29.067 29.762 -0.583 0.000 1.409 128 H HN 0.472 nan 8.280 nan 0.000 0.519 129 R N 1.095 121.590 120.500 -0.009 0.000 2.313 129 R HA 0.060 4.400 4.340 0.000 0.000 0.199 129 R C 0.798 177.134 176.300 0.060 0.000 0.958 129 R CA 0.690 56.824 56.100 0.057 0.000 1.047 129 R CB 0.307 30.650 30.300 0.071 0.000 0.955 129 R HN 0.148 nan 8.270 nan 0.000 0.481 130 K N -0.458 119.935 120.400 -0.012 0.000 2.585 130 K HA 0.135 4.455 4.320 0.000 0.000 0.198 130 K C 0.906 177.474 176.600 -0.053 0.000 1.403 130 K CA 0.275 56.546 56.287 -0.026 0.000 1.021 130 K CB 0.463 32.933 32.500 -0.050 0.000 1.558 130 K HN -0.077 nan 8.250 nan 0.000 0.524 131 D N 1.193 121.527 120.400 -0.110 0.000 2.085 131 D HA -0.055 4.585 4.640 0.000 0.000 0.199 131 D C 1.683 177.940 176.300 -0.073 0.000 0.981 131 D CA 1.250 55.182 54.000 -0.113 0.000 0.834 131 D CB 0.110 40.804 40.800 -0.177 0.000 0.992 131 D HN 0.072 nan 8.370 nan 0.000 0.457 132 L N -0.896 120.276 121.223 -0.085 0.000 2.477 132 L HA 0.115 4.456 4.340 0.000 0.000 0.220 132 L C 0.329 177.249 176.870 0.083 0.000 1.106 132 L CA -0.028 54.794 54.840 -0.029 0.000 0.851 132 L CB -0.366 41.647 42.059 -0.078 0.000 0.994 132 L HN 0.147 nan 8.230 nan 0.000 0.462 133 H N 2.222 121.272 119.070 -0.033 0.000 2.655 133 H HA -0.204 4.352 4.556 0.000 0.000 0.313 133 H C 0.172 175.519 175.328 0.031 0.000 1.141 133 H CA 0.475 56.522 56.048 -0.002 0.000 1.138 133 H CB -1.295 28.462 29.762 -0.008 0.000 1.446 133 H HN 0.680 nan 8.280 nan 0.000 0.415 134 D N -0.777 119.620 120.400 -0.006 0.000 2.650 134 D HA 0.024 4.664 4.640 0.000 0.000 0.265 134 D C 1.140 177.493 176.300 0.088 0.000 1.339 134 D CA 0.321 54.329 54.000 0.014 0.000 0.816 134 D CB -0.176 40.677 40.800 0.088 0.000 1.091 134 D HN 0.525 nan 8.370 nan 0.000 0.483 135 D N 1.143 121.590 120.400 0.078 0.000 2.218 135 D HA -0.187 4.453 4.640 0.000 0.000 0.204 135 D C 1.712 178.101 176.300 0.148 0.000 0.976 135 D CA 1.049 55.176 54.000 0.212 0.000 0.853 135 D CB -0.236 40.693 40.800 0.215 0.000 0.939 135 D HN 0.259 nan 8.370 nan 0.000 0.481 136 A N 1.357 124.189 122.820 0.019 0.000 1.902 136 A HA -0.196 4.124 4.320 0.000 0.000 0.217 136 A C 2.222 179.813 177.584 0.012 0.000 1.181 136 A CA 1.422 53.451 52.037 -0.013 0.000 0.623 136 A CB -0.344 18.626 19.000 -0.051 0.000 0.818 136 A HN 0.094 nan 8.150 nan 0.000 0.443 137 E N -1.499 118.721 120.200 0.033 0.000 2.107 137 E HA -0.186 4.164 4.350 0.000 0.000 0.191 137 E C 1.745 178.386 176.600 0.067 0.000 0.982 137 E CA 1.088 57.511 56.400 0.039 0.000 0.809 137 E CB -0.391 29.332 29.700 0.038 0.000 0.756 137 E HN 0.889 nan 8.360 nan 0.000 0.459 138 W N 1.652 122.867 121.300 -0.141 0.000 2.358 138 W HA -0.139 4.521 4.660 0.000 0.000 0.303 138 W C 2.062 178.486 176.519 -0.157 0.000 1.208 138 W CA 1.588 58.780 57.345 -0.254 0.000 1.274 138 W CB -0.351 28.746 29.460 -0.605 0.000 1.138 138 W HN -0.053 nan 8.180 nan 0.000 0.515 139 M N 0.234 119.691 119.600 -0.238 0.000 2.175 139 M HA -0.109 4.371 4.480 0.000 0.000 0.264 139 M C 2.353 178.562 176.300 -0.152 0.000 1.063 139 M CA 1.822 56.896 55.300 -0.376 0.000 1.119 139 M CB -0.918 31.517 32.600 -0.275 0.000 1.377 139 M HN 0.123 nan 8.290 nan 0.000 0.415 140 A N 0.755 123.554 122.820 -0.034 0.000 1.933 140 A HA -0.180 4.141 4.320 0.000 0.000 0.218 140 A C 2.088 179.756 177.584 0.140 0.000 1.175 140 A CA 1.723 53.810 52.037 0.084 0.000 0.628 140 A CB -0.508 18.544 19.000 0.087 0.000 0.814 140 A HN 0.422 nan 8.150 nan 0.000 0.444 141 K N -0.529 119.889 120.400 0.031 0.000 2.097 141 K HA -0.153 4.167 4.320 0.000 0.000 0.206 141 K C 2.230 178.878 176.600 0.080 0.000 1.049 141 K CA 1.420 57.733 56.287 0.043 0.000 0.933 141 K CB -0.110 32.394 32.500 0.008 0.000 0.717 141 K HN 0.449 nan 8.250 nan 0.000 0.442 142 Q N 0.305 120.097 119.800 -0.013 0.000 2.119 142 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 142 Q C 2.271 178.452 176.000 0.302 0.000 0.972 142 Q CA 1.094 56.938 55.803 0.069 0.000 0.847 142 Q CB -0.480 28.176 28.738 -0.136 0.000 0.903 142 Q HN 0.156 nan 8.270 nan 0.000 0.433 143 V N 0.242 120.329 119.914 0.288 0.000 2.358 143 V HA -0.246 3.874 4.120 0.000 0.000 0.246 143 V C 1.965 178.106 176.094 0.079 0.000 1.047 143 V CA 1.535 64.007 62.300 0.288 0.000 1.035 143 V CB -0.755 31.209 31.823 0.235 0.000 0.658 143 V HN 0.213 nan 8.190 nan 0.000 0.452 144 Y N -0.362 119.941 120.300 0.005 0.000 2.224 144 Y HA -0.199 4.351 4.550 0.000 0.000 0.289 144 Y C 2.270 178.143 175.900 -0.046 0.000 1.146 144 Y CA 1.717 59.780 58.100 -0.062 0.000 1.182 144 Y CB -0.296 38.143 38.460 -0.034 0.000 0.983 144 Y HN 0.149 nan 8.280 nan 0.000 0.524 145 L N -0.066 121.252 121.223 0.160 0.000 2.042 145 L HA -0.296 4.044 4.340 0.000 0.000 0.210 145 L C 2.157 179.070 176.870 0.072 0.000 1.076 145 L CA 1.995 56.905 54.840 0.116 0.000 0.749 145 L CB -0.489 41.654 42.059 0.139 0.000 0.893 145 L HN 0.290 nan 8.230 nan 0.000 0.432 146 N N -1.169 117.573 118.700 0.071 0.000 2.069 146 N HA -0.220 4.520 4.740 0.000 0.000 0.191 146 N C 1.763 177.234 175.510 -0.064 0.000 1.031 146 N CA 1.710 54.751 53.050 -0.015 0.000 0.852 146 N CB 0.004 38.399 38.487 -0.153 0.000 1.018 146 N HN 0.188 nan 8.380 nan 0.000 0.423 147 V N 0.344 120.063 119.914 -0.325 0.000 2.332 147 V HA -0.191 3.929 4.120 0.000 0.000 0.248 147 V C 2.367 178.370 176.094 -0.151 0.000 1.055 147 V CA 2.093 64.064 62.300 -0.548 0.000 1.038 147 V CB -1.248 30.063 31.823 -0.853 0.000 0.651 147 V HN 0.555 nan 8.190 nan 0.000 0.450 148 G N -0.080 108.673 108.800 -0.078 0.000 2.421 148 G HA2 -0.345 3.615 3.960 0.000 0.000 0.216 148 G HA3 -0.345 3.615 3.960 0.000 0.000 0.216 148 G C 1.536 176.444 174.900 0.013 0.000 1.171 148 G CA 0.976 46.069 45.100 -0.012 0.000 0.775 148 G HN 0.523 nan 8.290 nan 0.000 0.543 149 N N 0.096 118.818 118.700 0.037 0.000 2.069 149 N HA -0.157 4.584 4.740 0.000 0.000 0.191 149 N C 2.058 177.606 175.510 0.062 0.000 1.031 149 N CA 1.366 54.446 53.050 0.050 0.000 0.852 149 N CB -0.304 38.224 38.487 0.068 0.000 1.018 149 N HN 0.346 nan 8.380 nan 0.000 0.423 150 F N 1.532 121.444 119.950 -0.063 0.000 2.113 150 F HA -0.053 4.474 4.527 0.000 0.000 0.297 150 F C 2.328 178.094 175.800 -0.056 0.000 1.103 150 F CA 0.932 58.904 58.000 -0.047 0.000 1.248 150 F CB -0.159 38.866 39.000 0.041 0.000 0.999 150 F HN -0.010 nan 8.300 nan 0.000 0.475 151 L N -0.385 120.821 121.223 -0.028 0.000 2.046 151 L HA -0.211 4.129 4.340 0.000 0.000 0.208 151 L C 2.344 179.122 176.870 -0.154 0.000 1.077 151 L CA 0.832 55.601 54.840 -0.119 0.000 0.747 151 L CB -0.739 41.291 42.059 -0.047 0.000 0.896 151 L HN 0.278 nan 8.230 nan 0.000 0.432 152 L N 0.045 121.206 121.223 -0.103 0.000 2.072 152 L HA -0.009 4.331 4.340 0.000 0.000 0.205 152 L C 2.355 179.149 176.870 -0.127 0.000 1.079 152 L CA 1.954 56.739 54.840 -0.091 0.000 0.752 152 L CB -0.984 41.045 42.059 -0.050 0.000 0.906 152 L HN 0.107 nan 8.230 nan 0.000 0.436 153 G N -0.652 108.054 108.800 -0.157 0.000 2.421 153 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 153 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 153 G C 1.590 176.338 174.900 -0.253 0.000 1.171 153 G CA 1.524 46.517 45.100 -0.179 0.000 0.775 153 G HN 0.467 nan 8.290 nan 0.000 0.543 154 V N -0.892 118.775 119.914 -0.411 0.000 2.427 154 V HA 0.126 4.246 4.120 0.000 0.000 0.248 154 V C 2.920 178.870 176.094 -0.240 0.000 1.051 154 V CA 1.856 63.910 62.300 -0.409 0.000 1.048 154 V CB -1.000 30.450 31.823 -0.622 0.000 0.666 154 V HN 0.397 nan 8.190 nan 0.000 0.456 155 A N 0.794 123.497 122.820 -0.196 0.000 1.933 155 A HA 0.123 4.443 4.320 0.000 0.000 0.218 155 A C 2.434 179.965 177.584 -0.089 0.000 1.175 155 A CA 2.103 54.067 52.037 -0.121 0.000 0.628 155 A CB -0.966 17.975 19.000 -0.098 0.000 0.814 155 A HN 0.990 nan 8.150 nan 0.000 0.444 156 A N -0.576 122.185 122.820 -0.098 0.000 2.066 156 A HA 0.159 4.479 4.320 0.000 0.000 0.218 156 A C 1.863 179.406 177.584 -0.070 0.000 1.157 156 A CA 0.973 52.967 52.037 -0.072 0.000 0.670 156 A CB -0.437 18.520 19.000 -0.071 0.000 0.804 156 A HN 0.458 nan 8.150 nan 0.000 0.453 157 L N -1.170 119.997 121.223 -0.094 0.000 2.599 157 L HA 0.159 4.499 4.340 0.000 0.000 0.230 157 L C 1.624 178.466 176.870 -0.048 0.000 1.141 157 L CA 0.551 55.343 54.840 -0.080 0.000 0.877 157 L CB -0.239 41.751 42.059 -0.114 0.000 1.009 157 L HN 0.556 nan 8.230 nan 0.000 0.447 158 G N 0.499 109.277 108.800 -0.037 0.000 2.136 158 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 158 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 158 G C 0.028 174.940 174.900 0.021 0.000 0.989 158 G CA -0.179 44.928 45.100 0.011 0.000 0.682 158 G HN 0.230 nan 8.290 nan 0.000 0.522 159 L N 0.472 121.652 121.223 -0.072 0.000 2.334 159 L HA 0.554 4.894 4.340 0.000 0.000 0.275 159 L C -0.109 176.685 176.870 -0.126 0.000 1.036 159 L CA -1.172 53.568 54.840 -0.166 0.000 0.807 159 L CB 1.125 43.054 42.059 -0.218 0.000 1.231 159 L HN -0.037 nan 8.230 nan 0.000 0.438 160 D N 1.284 121.616 120.400 -0.114 0.000 2.283 160 D HA 0.699 5.339 4.640 0.000 0.000 0.248 160 D C -0.428 175.891 176.300 0.031 0.000 1.072 160 D CA 0.076 54.036 54.000 -0.067 0.000 0.929 160 D CB 2.153 42.932 40.800 -0.034 0.000 1.182 160 D HN 0.630 nan 8.370 nan 0.000 0.433 161 A N 0.561 123.369 122.820 -0.020 0.000 2.599 161 A HA 0.623 4.943 4.320 0.000 0.000 0.290 161 A C -1.687 175.934 177.584 0.062 0.000 1.101 161 A CA -0.664 51.448 52.037 0.125 0.000 0.674 161 A CB 1.843 20.852 19.000 0.014 0.000 1.277 161 A HN 0.337 nan 8.150 nan 0.000 0.419 162 V N 1.739 121.750 119.914 0.162 0.000 2.711 162 V HA 0.714 4.834 4.120 0.000 0.000 0.304 162 V C -2.851 173.286 176.094 0.072 0.000 1.097 162 V CA -1.935 60.408 62.300 0.072 0.000 0.906 162 V CB 2.607 34.489 31.823 0.099 0.000 1.015 162 V HN 0.791 nan 8.190 nan 0.000 0.427 163 P HA 0.453 nan 4.420 nan 0.000 0.280 163 P C -0.930 176.391 177.300 0.035 0.000 1.244 163 P CA -0.032 63.071 63.100 0.005 0.000 0.784 163 P CB 1.016 32.694 31.700 -0.036 0.000 0.913 164 I N 2.887 123.482 120.570 0.041 0.000 2.468 164 I HA 0.186 4.356 4.170 0.000 0.000 0.285 164 I C 1.392 177.632 176.117 0.205 0.000 1.039 164 I CA -0.421 60.942 61.300 0.105 0.000 1.074 164 I CB 2.140 40.192 38.000 0.087 0.000 1.228 164 I HN 0.428 nan 8.210 nan 0.000 0.436 165 E N 3.857 124.169 120.200 0.187 0.000 2.460 165 E HA 0.094 4.444 4.350 0.000 0.000 0.200 165 E C 1.001 177.576 176.600 -0.041 0.000 1.011 165 E CA -0.008 56.487 56.400 0.158 0.000 0.912 165 E CB 0.509 30.269 29.700 0.100 0.000 0.953 165 E HN 0.724 nan 8.360 nan 0.000 0.494 166 G N 2.273 111.085 108.800 0.020 0.000 3.008 166 G HA2 0.343 4.303 3.960 0.000 0.000 0.272 166 G HA3 0.343 4.303 3.960 0.000 0.000 0.272 166 G C -0.706 173.936 174.900 -0.430 0.000 0.764 166 G CA -0.318 44.671 45.100 -0.185 0.000 2.029 166 G HN 0.294 nan 8.290 nan 0.000 0.587 167 F N -1.122 118.227 119.950 -1.001 0.000 2.668 167 F HA 0.552 5.079 4.527 0.000 0.000 0.309 167 F C -1.303 174.127 175.800 -0.617 0.000 1.117 167 F CA -2.172 55.413 58.000 -0.692 0.000 0.951 167 F CB 1.515 40.380 39.000 -0.226 0.000 1.323 167 F HN 0.004 nan 8.300 nan 0.000 0.451 168 D N 1.871 122.219 120.400 -0.087 0.000 2.411 168 D HA 0.398 5.038 4.640 0.000 0.000 0.225 168 D C 0.953 177.294 176.300 0.069 0.000 1.156 168 D CA 0.339 54.355 54.000 0.027 0.000 0.874 168 D CB 1.674 42.616 40.800 0.236 0.000 1.034 168 D HN 0.841 nan 8.370 nan 0.000 0.502 169 A N 3.844 126.575 122.820 -0.149 0.000 1.972 169 A HA -0.056 4.264 4.320 0.000 0.000 0.219 169 A C 2.100 179.755 177.584 0.118 0.000 1.169 169 A CA 1.607 53.684 52.037 0.066 0.000 0.635 169 A CB -0.261 18.699 19.000 -0.066 0.000 0.810 169 A HN 0.611 nan 8.150 nan 0.000 0.446 170 A N 0.138 123.000 122.820 0.071 0.000 1.902 170 A HA -0.098 4.222 4.320 0.000 0.000 0.217 170 A C 2.105 179.748 177.584 0.098 0.000 1.181 170 A CA 1.531 53.614 52.037 0.076 0.000 0.623 170 A CB -0.574 18.460 19.000 0.056 0.000 0.818 170 A HN 0.499 nan 8.150 nan 0.000 0.443 171 I N -1.042 119.598 120.570 0.117 0.000 2.179 171 I HA -0.222 3.948 4.170 0.000 0.000 0.242 171 I C 2.425 178.631 176.117 0.148 0.000 1.088 171 I CA 1.098 62.469 61.300 0.119 0.000 1.357 171 I CB -0.256 37.822 38.000 0.129 0.000 1.051 171 I HN 0.339 nan 8.210 nan 0.000 0.409 172 L N 0.823 122.174 121.223 0.213 0.000 2.056 172 L HA -0.215 4.125 4.340 0.000 0.000 0.207 172 L C 1.923 178.955 176.870 0.269 0.000 1.078 172 L CA 1.992 56.989 54.840 0.263 0.000 0.749 172 L CB -0.857 41.378 42.059 0.292 0.000 0.901 172 L HN 0.163 nan 8.230 nan 0.000 0.433 173 D N -0.273 120.250 120.400 0.205 0.000 2.123 173 D HA -0.156 4.484 4.640 0.000 0.000 0.196 173 D C 2.197 178.582 176.300 0.142 0.000 0.992 173 D CA 1.555 55.656 54.000 0.168 0.000 0.833 173 D CB -0.205 40.669 40.800 0.122 0.000 0.954 173 D HN 0.453 nan 8.370 nan 0.000 0.455 174 A N 0.613 123.496 122.820 0.105 0.000 1.930 174 A HA -0.176 4.144 4.320 0.000 0.000 0.217 174 A C 2.108 179.707 177.584 0.024 0.000 1.175 174 A CA 1.708 53.779 52.037 0.058 0.000 0.627 174 A CB -0.469 18.556 19.000 0.042 0.000 0.815 174 A HN 0.130 nan 8.150 nan 0.000 0.443 175 E N -0.821 119.391 120.200 0.020 0.000 2.153 175 E HA -0.112 4.238 4.350 0.000 0.000 0.194 175 E C 0.778 177.172 176.600 -0.343 0.000 0.988 175 E CA 1.268 57.577 56.400 -0.152 0.000 0.811 175 E CB -0.316 29.297 29.700 -0.144 0.000 0.746 175 E HN 0.596 nan 8.360 nan 0.000 0.466 176 F N -1.112 118.841 119.950 0.005 0.000 2.661 176 F HA 0.363 4.890 4.527 0.000 0.000 0.306 176 F C 1.312 177.109 175.800 -0.005 0.000 1.094 176 F CA 0.250 58.246 58.000 -0.007 0.000 1.254 176 F CB 1.010 40.000 39.000 -0.016 0.000 1.040 176 F HN 0.121 nan 8.300 nan 0.000 0.562 177 G N 1.140 110.008 108.800 0.113 0.000 2.249 177 G HA2 -0.306 3.654 3.960 0.000 0.000 0.273 177 G HA3 -0.306 3.654 3.960 0.000 0.000 0.273 177 G C 1.087 176.041 174.900 0.090 0.000 1.036 177 G CA 0.595 45.740 45.100 0.075 0.000 0.824 177 G HN 0.454 nan 8.290 nan 0.000 0.504 178 L N -1.082 120.212 121.223 0.118 0.000 2.093 178 L HA -0.045 4.295 4.340 0.000 0.000 0.208 178 L C 3.008 179.931 176.870 0.088 0.000 1.085 178 L CA 1.607 56.519 54.840 0.121 0.000 0.755 178 L CB -0.489 41.650 42.059 0.133 0.000 0.904 178 L HN 0.147 nan 8.230 nan 0.000 0.435 179 K N 0.548 120.984 120.400 0.059 0.000 2.032 179 K HA -0.181 4.139 4.320 0.000 0.000 0.209 179 K C 1.925 178.523 176.600 -0.002 0.000 1.048 179 K CA 1.477 57.777 56.287 0.021 0.000 0.927 179 K CB -0.327 32.186 32.500 0.022 0.000 0.712 179 K HN 0.457 nan 8.250 nan 0.000 0.441 180 E N 0.751 120.958 120.200 0.012 0.000 2.274 180 E HA -0.128 4.222 4.350 0.000 0.000 0.194 180 E C 1.476 178.073 176.600 -0.005 0.000 0.996 180 E CA 0.868 57.268 56.400 0.001 0.000 0.840 180 E CB -0.206 29.500 29.700 0.010 0.000 0.772 180 E HN 0.300 nan 8.360 nan 0.000 0.491 181 K N 0.163 120.574 120.400 0.018 0.000 2.418 181 K HA 0.090 4.410 4.320 0.000 0.000 0.195 181 K C 0.863 177.403 176.600 -0.100 0.000 1.035 181 K CA 0.590 56.899 56.287 0.037 0.000 1.003 181 K CB 0.221 32.800 32.500 0.132 0.000 0.793 181 K HN 0.298 nan 8.250 nan 0.000 0.494 182 G N 0.587 109.276 108.800 -0.186 0.000 2.140 182 G HA2 -0.240 3.720 3.960 0.000 0.000 0.211 182 G HA3 -0.240 3.720 3.960 0.000 0.000 0.211 182 G C -0.585 173.891 174.900 -0.707 0.000 1.013 182 G CA -0.351 44.496 45.100 -0.421 0.000 0.705 182 G HN 0.215 nan 8.290 nan 0.000 0.508 183 Y N -1.101 119.136 120.300 -0.106 0.000 2.605 183 Y HA 0.823 5.373 4.550 0.000 0.000 0.343 183 Y C 0.434 176.303 175.900 -0.051 0.000 1.036 183 Y CA -0.413 57.624 58.100 -0.104 0.000 1.065 183 Y CB 2.394 40.777 38.460 -0.128 0.000 1.288 183 Y HN 0.197 nan 8.280 nan 0.000 0.481 184 T N 0.826 115.468 114.554 0.145 0.000 2.933 184 T HA 0.455 4.805 4.350 0.000 0.000 0.305 184 T C -1.183 173.593 174.700 0.128 0.000 1.092 184 T CA -0.854 61.312 62.100 0.111 0.000 1.008 184 T CB 0.642 69.551 68.868 0.068 0.000 1.102 184 T HN 0.706 nan 8.240 nan 0.000 0.469 185 S N 4.317 120.108 115.700 0.153 0.000 2.545 185 S HA 0.536 5.006 4.470 0.000 0.000 0.275 185 S C 0.832 175.615 174.600 0.305 0.000 1.299 185 S CA -0.760 57.560 58.200 0.200 0.000 1.048 185 S CB 0.799 64.137 63.200 0.230 0.000 0.938 185 S HN 0.673 nan 8.310 nan 0.000 0.496 186 L N 1.868 123.272 121.223 0.301 0.000 2.641 186 L HA 0.390 4.730 4.340 0.000 0.000 0.207 186 L C -0.574 176.506 176.870 0.349 0.000 1.049 186 L CA 0.013 55.025 54.840 0.287 0.000 0.866 186 L CB 0.393 42.562 42.059 0.183 0.000 1.264 186 L HN 0.508 nan 8.230 nan 0.000 0.483 187 V N 0.396 120.421 119.914 0.184 0.000 2.808 187 V HA 0.411 4.531 4.120 0.000 0.000 0.308 187 V C -0.707 175.346 176.094 -0.068 0.000 1.099 187 V CA -0.696 61.635 62.300 0.051 0.000 0.920 187 V CB 2.769 34.394 31.823 -0.331 0.000 1.014 187 V HN -0.210 nan 8.190 nan 0.000 0.425 188 V N 4.213 123.998 119.914 -0.215 0.000 2.459 188 V HA 0.566 4.686 4.120 0.000 0.000 0.295 188 V C -0.434 175.618 176.094 -0.070 0.000 1.029 188 V CA -0.556 61.592 62.300 -0.254 0.000 0.874 188 V CB 1.958 33.471 31.823 -0.516 0.000 0.985 188 V HN 0.625 nan 8.190 nan 0.000 0.438 189 V N 6.934 126.861 119.914 0.021 0.000 2.340 189 V HA 0.335 4.456 4.120 0.000 0.000 0.277 189 V C -2.554 173.570 176.094 0.050 0.000 1.017 189 V CA -1.848 60.510 62.300 0.096 0.000 0.820 189 V CB 1.547 33.539 31.823 0.281 0.000 1.028 189 V HN 0.722 nan 8.190 nan 0.000 0.436 190 P HA 0.268 nan 4.420 nan 0.000 0.271 190 P C -0.670 176.549 177.300 -0.136 0.000 1.216 190 P CA 0.124 63.106 63.100 -0.198 0.000 0.771 190 P CB 1.045 32.513 31.700 -0.387 0.000 0.864 191 V N 2.729 122.536 119.914 -0.178 0.000 2.735 191 V HA 0.901 5.021 4.120 0.000 0.000 0.310 191 V C 0.629 176.662 176.094 -0.101 0.000 1.061 191 V CA 0.069 62.345 62.300 -0.041 0.000 0.913 191 V CB 1.615 33.446 31.823 0.013 0.000 1.005 191 V HN 0.895 nan 8.190 nan 0.000 0.428 192 G N 2.636 111.465 108.800 0.047 0.000 2.552 192 G HA2 0.324 4.284 3.960 0.000 0.000 0.137 192 G HA3 0.324 4.284 3.960 0.000 0.000 0.137 192 G C -1.430 173.379 174.900 -0.151 0.000 1.135 192 G CA -0.512 44.598 45.100 0.015 0.000 1.047 192 G HN 0.618 nan 8.290 nan 0.000 0.501 193 H N 0.891 120.158 119.070 0.327 0.000 2.771 193 H HA 0.366 4.922 4.556 0.000 0.000 0.361 193 H C -0.427 174.958 175.328 0.096 0.000 1.108 193 H CA -0.420 55.725 56.048 0.162 0.000 1.201 193 H CB 1.605 31.399 29.762 0.054 0.000 1.681 193 H HN 0.812 nan 8.280 nan 0.000 0.534 194 H N 1.060 120.145 119.070 0.025 0.000 2.679 194 H HA 0.231 4.787 4.556 0.000 0.000 0.369 194 H C -0.171 175.152 175.328 -0.008 0.000 1.178 194 H CA -0.230 55.737 56.048 -0.135 0.000 1.419 194 H CB 0.881 30.564 29.762 -0.131 0.000 1.458 194 H HN 0.553 nan 8.280 nan 0.000 0.605 195 S N 0.886 116.568 115.700 -0.031 0.000 2.758 195 S HA 0.241 4.711 4.470 0.000 0.000 0.292 195 S C 1.514 176.129 174.600 0.026 0.000 1.131 195 S CA -0.282 57.898 58.200 -0.033 0.000 0.997 195 S CB 1.066 64.288 63.200 0.036 0.000 1.111 195 S HN 0.722 nan 8.310 nan 0.000 0.552 196 V N -1.421 118.504 119.914 0.019 0.000 2.913 196 V HA 0.003 4.123 4.120 0.000 0.000 0.260 196 V C 1.575 177.718 176.094 0.081 0.000 1.098 196 V CA 1.443 63.774 62.300 0.052 0.000 1.121 196 V CB -1.153 30.688 31.823 0.031 0.000 0.714 196 V HN 0.780 nan 8.190 nan 0.000 0.487 197 E N 0.769 121.020 120.200 0.085 0.000 2.481 197 E HA 0.019 4.369 4.350 0.000 0.000 0.195 197 E C 0.579 177.251 176.600 0.120 0.000 1.047 197 E CA 0.417 56.884 56.400 0.112 0.000 0.867 197 E CB -0.284 29.483 29.700 0.112 0.000 0.858 197 E HN 0.725 nan 8.360 nan 0.000 0.513 198 D N 0.993 121.435 120.400 0.069 0.000 2.455 198 D HA -0.055 4.585 4.640 0.000 0.000 0.234 198 D C 0.988 177.229 176.300 -0.098 0.000 1.224 198 D CA -0.365 53.600 54.000 -0.058 0.000 0.999 198 D CB -0.448 40.352 40.800 -0.001 0.000 1.072 198 D HN -0.004 nan 8.370 nan 0.000 0.514 199 F N 2.313 122.268 119.950 0.007 0.000 2.269 199 F HA -0.095 4.432 4.527 0.000 0.000 0.301 199 F C 1.612 177.377 175.800 -0.057 0.000 1.082 199 F CA 0.479 58.468 58.000 -0.019 0.000 1.360 199 F CB -0.851 38.142 39.000 -0.011 0.000 1.041 199 F HN 0.175 nan 8.300 nan 0.000 0.512 200 N N 0.992 119.322 118.700 -0.618 0.000 2.459 200 N HA -0.008 4.732 4.740 0.000 0.000 0.181 200 N C 1.801 177.051 175.510 -0.434 0.000 1.046 200 N CA 0.913 53.738 53.050 -0.374 0.000 0.904 200 N CB -0.320 37.918 38.487 -0.415 0.000 0.964 200 N HN 0.412 nan 8.380 nan 0.000 0.444 201 A N -0.827 121.626 122.820 -0.612 0.000 2.015 201 A HA -0.086 4.234 4.320 0.000 0.000 0.219 201 A C 1.966 179.211 177.584 -0.564 0.000 1.163 201 A CA 2.000 53.412 52.037 -1.042 0.000 0.646 201 A CB -0.632 17.837 19.000 -0.885 0.000 0.806 201 A HN 0.482 nan 8.150 nan 0.000 0.448 202 T N -3.523 110.861 114.554 -0.283 0.000 3.040 202 T HA 0.464 4.814 4.350 0.000 0.000 0.266 202 T C 0.377 175.023 174.700 -0.091 0.000 1.005 202 T CA -0.378 61.631 62.100 -0.151 0.000 0.906 202 T CB -0.281 68.542 68.868 -0.074 0.000 1.082 202 T HN 0.154 nan 8.240 nan 0.000 0.531 203 L N 2.881 124.057 121.223 -0.077 0.000 2.426 203 L HA 0.362 4.702 4.340 0.000 0.000 0.271 203 L C -1.918 174.930 176.870 -0.037 0.000 1.169 203 L CA -2.056 52.773 54.840 -0.017 0.000 0.836 203 L CB 0.277 42.365 42.059 0.047 0.000 1.112 203 L HN 0.072 nan 8.230 nan 0.000 0.465 204 P HA 0.063 nan 4.420 nan 0.000 0.266 204 P C -0.791 176.505 177.300 -0.008 0.000 1.195 204 P CA -0.118 62.972 63.100 -0.016 0.000 0.768 204 P CB 0.342 32.038 31.700 -0.007 0.000 0.838 205 K N 0.909 121.303 120.400 -0.010 0.000 2.319 205 K HA 0.338 4.658 4.320 0.000 0.000 0.265 205 K C 0.305 176.909 176.600 0.006 0.000 1.000 205 K CA 0.052 56.340 56.287 0.002 0.000 0.943 205 K CB 0.371 32.872 32.500 0.001 0.000 0.950 205 K HN 0.348 nan 8.250 nan 0.000 0.485 206 S N 1.652 117.360 115.700 0.012 0.000 2.614 206 S HA 0.433 4.903 4.470 0.000 0.000 0.288 206 S C -1.214 173.394 174.600 0.013 0.000 1.137 206 S CA -0.937 57.271 58.200 0.013 0.000 0.992 206 S CB 0.653 63.862 63.200 0.016 0.000 1.026 206 S HN 0.448 nan 8.310 nan 0.000 0.486 207 R N 2.963 123.470 120.500 0.011 0.000 2.795 207 R HA 0.484 4.825 4.340 0.000 0.000 0.275 207 R C -0.729 175.577 176.300 0.010 0.000 0.981 207 R CA -0.857 55.250 56.100 0.011 0.000 0.917 207 R CB 1.057 31.363 30.300 0.010 0.000 1.202 207 R HN 0.658 nan 8.270 nan 0.000 0.469 208 L N 3.545 124.774 121.223 0.011 0.000 2.483 208 L HA 0.146 4.487 4.340 0.000 0.000 0.276 208 L C -1.446 175.430 176.870 0.009 0.000 1.213 208 L CA -1.254 53.592 54.840 0.010 0.000 0.843 208 L CB 0.017 42.083 42.059 0.011 0.000 1.107 208 L HN 0.262 nan 8.230 nan 0.000 0.487 209 P HA 0.042 nan 4.420 nan 0.000 0.271 209 P C -0.266 177.039 177.300 0.008 0.000 1.218 209 P CA -0.313 62.791 63.100 0.007 0.000 0.780 209 P CB 0.684 32.388 31.700 0.006 0.000 0.901 210 Q N 1.456 121.261 119.800 0.008 0.000 2.234 210 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 210 Q C 1.488 177.493 176.000 0.008 0.000 0.980 210 Q CA 1.818 57.626 55.803 0.008 0.000 0.869 210 Q CB -0.471 28.271 28.738 0.008 0.000 0.912 210 Q HN 0.609 nan 8.270 nan 0.000 0.436 211 N N 0.262 118.967 118.700 0.007 0.000 2.520 211 N HA -0.123 4.617 4.740 0.000 0.000 0.185 211 N C 1.204 176.719 175.510 0.008 0.000 1.068 211 N CA 1.047 54.102 53.050 0.007 0.000 0.911 211 N CB -0.200 38.291 38.487 0.006 0.000 0.961 211 N HN 0.308 nan 8.380 nan 0.000 0.446 212 I N -0.250 120.325 120.570 0.008 0.000 2.556 212 I HA -0.063 4.107 4.170 0.000 0.000 0.251 212 I C 1.662 177.785 176.117 0.010 0.000 1.105 212 I CA 1.328 62.633 61.300 0.009 0.000 1.436 212 I CB -0.199 37.806 38.000 0.008 0.000 1.139 212 I HN 0.302 nan 8.210 nan 0.000 0.438 213 T N -1.441 113.119 114.554 0.010 0.000 3.044 213 T HA 0.239 4.589 4.350 0.000 0.000 0.250 213 T C 0.347 175.055 174.700 0.012 0.000 1.081 213 T CA 0.039 62.146 62.100 0.012 0.000 1.040 213 T CB 0.133 69.008 68.868 0.012 0.000 0.962 213 T HN 0.087 nan 8.240 nan 0.000 0.506 214 L N 1.535 122.765 121.223 0.012 0.000 2.439 214 L HA 0.557 4.897 4.340 0.000 0.000 0.270 214 L C -1.406 175.471 176.870 0.012 0.000 0.972 214 L CA -0.393 54.454 54.840 0.012 0.000 0.836 214 L CB 2.244 44.310 42.059 0.012 0.000 1.255 214 L HN -0.020 nan 8.230 nan 0.000 0.404 215 T N 3.204 117.766 114.554 0.013 0.000 2.779 215 T HA 0.383 4.733 4.350 0.000 0.000 0.280 215 T C -0.706 174.002 174.700 0.013 0.000 0.987 215 T CA -0.461 61.646 62.100 0.012 0.000 0.966 215 T CB 1.290 70.166 68.868 0.013 0.000 0.933 215 T HN 0.513 nan 8.240 nan 0.000 0.442 216 E N 2.027 122.234 120.200 0.011 0.000 2.197 216 E HA 0.557 4.908 4.350 0.000 0.000 0.281 216 E C -0.042 176.565 176.600 0.011 0.000 0.995 216 E CA -0.742 55.665 56.400 0.012 0.000 0.808 216 E CB 1.425 31.131 29.700 0.010 0.000 1.093 216 E HN 0.483 nan 8.360 nan 0.000 0.394 217 V N 0.000 119.921 119.914 0.012 0.000 2.409 217 V HA 0.000 4.120 4.120 0.000 0.000 0.244 217 V CA 0.000 62.307 62.300 0.012 0.000 1.235 217 V CB 0.000 31.831 31.823 0.013 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556