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 1uqr_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKKILLLNGP NLNMLGKRXX XXXXSQTLSD IEQHLQQSAQ AQGYELDYFQ DATA SEQUENCE ANGEESLINR IHQAFQNTDF IIINPGAFTH TSVAIRDALL AVSIPFIEVH DATA SEQUENCE LSNVHAREPF RHHSYLSDVA KGVICGLGAK GYDYALDFAI SELQKI 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 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.093 0.000 1.302 2 K N 3.020 123.439 120.400 0.032 0.000 2.295 2 K HA 0.309 4.629 4.320 -0.000 0.000 0.270 2 K C -0.255 176.474 176.600 0.214 0.000 1.011 2 K CA 0.068 56.453 56.287 0.162 0.000 0.953 2 K CB 0.783 33.465 32.500 0.303 0.000 0.956 2 K HN 0.329 nan 8.250 nan 0.000 0.477 3 K N 2.330 122.840 120.400 0.182 0.000 2.316 3 K HA 0.486 4.806 4.320 -0.000 0.000 0.251 3 K C -0.863 175.849 176.600 0.186 0.000 0.934 3 K CA -0.589 55.800 56.287 0.171 0.000 0.802 3 K CB 1.033 33.603 32.500 0.117 0.000 1.171 3 K HN 0.464 nan 8.250 nan 0.000 0.426 4 I N 4.026 124.705 120.570 0.182 0.000 2.509 4 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 4 I C -1.147 175.083 176.117 0.189 0.000 1.020 4 I CA -1.283 60.138 61.300 0.201 0.000 1.088 4 I CB 1.871 39.968 38.000 0.162 0.000 1.267 4 I HN 0.465 nan 8.210 nan 0.000 0.430 5 L N 7.094 128.439 121.223 0.204 0.000 2.305 5 L HA 0.563 4.903 4.340 -0.000 0.000 0.284 5 L C -1.256 175.743 176.870 0.215 0.000 1.013 5 L CA -0.526 54.424 54.840 0.184 0.000 0.819 5 L CB 1.524 43.667 42.059 0.140 0.000 1.227 5 L HN 0.506 nan 8.230 nan 0.000 0.417 6 L N 6.323 127.684 121.223 0.232 0.000 2.264 6 L HA 0.600 4.940 4.340 -0.000 0.000 0.289 6 L C -1.424 175.594 176.870 0.247 0.000 1.044 6 L CA 0.055 55.040 54.840 0.243 0.000 0.807 6 L CB 0.838 43.032 42.059 0.226 0.000 1.192 6 L HN 0.613 nan 8.230 nan 0.000 0.425 7 L N 5.565 126.922 121.223 0.223 0.000 2.346 7 L HA 0.595 4.935 4.340 -0.000 0.000 0.276 7 L C -0.491 176.488 176.870 0.180 0.000 1.006 7 L CA -0.597 54.372 54.840 0.216 0.000 0.817 7 L CB 1.763 43.927 42.059 0.175 0.000 1.272 7 L HN 0.625 nan 8.230 nan 0.000 0.421 8 N N 1.224 120.010 118.700 0.143 0.000 2.296 8 N HA 0.449 5.189 4.740 -0.000 0.000 0.294 8 N C -0.246 175.295 175.510 0.052 0.000 1.033 8 N CA -0.259 52.847 53.050 0.092 0.000 0.839 8 N CB 2.810 41.328 38.487 0.050 0.000 1.395 8 N HN 0.770 nan 8.380 nan 0.000 0.479 9 G N 1.199 110.022 108.800 0.038 0.000 2.509 9 G HA2 0.366 4.326 3.960 -0.000 0.000 0.269 9 G HA3 0.366 4.326 3.960 -0.000 0.000 0.269 9 G C -2.502 172.337 174.900 -0.102 0.000 1.416 9 G CA -0.893 44.208 45.100 0.000 0.000 1.052 9 G HN 0.292 nan 8.290 nan 0.000 0.542 10 P HA -0.029 nan 4.420 nan 0.000 0.264 10 P C -0.225 176.975 177.300 -0.167 0.000 1.183 10 P CA 0.434 63.366 63.100 -0.279 0.000 0.763 10 P CB 0.588 31.938 31.700 -0.583 0.000 0.807 11 N N 0.166 118.801 118.700 -0.109 0.000 2.955 11 N HA -0.153 4.587 4.740 -0.000 0.000 0.230 11 N C 0.956 176.440 175.510 -0.043 0.000 0.891 11 N CA 0.611 53.621 53.050 -0.065 0.000 1.002 11 N CB -1.380 37.073 38.487 -0.056 0.000 1.063 11 N HN 0.377 nan 8.380 nan 0.000 0.601 12 L N 2.273 123.470 121.223 -0.044 0.000 2.275 12 L HA -0.053 4.287 4.340 -0.000 0.000 0.215 12 L C 2.211 179.058 176.870 -0.037 0.000 1.119 12 L CA 1.648 56.475 54.840 -0.023 0.000 0.790 12 L CB -0.962 41.092 42.059 -0.009 0.000 0.919 12 L HN 0.441 nan 8.230 nan 0.000 0.443 13 N N -0.845 117.825 118.700 -0.050 0.000 2.520 13 N HA -0.199 4.541 4.740 -0.000 0.000 0.185 13 N C 1.303 176.790 175.510 -0.039 0.000 1.068 13 N CA 0.773 53.793 53.050 -0.051 0.000 0.911 13 N CB -0.098 38.355 38.487 -0.057 0.000 0.961 13 N HN 0.253 nan 8.380 nan 0.000 0.446 14 M N 0.703 120.284 119.600 -0.031 0.000 2.561 14 M HA 0.240 4.720 4.480 -0.000 0.000 0.238 14 M C 0.443 176.732 176.300 -0.019 0.000 1.131 14 M CA -0.240 55.046 55.300 -0.023 0.000 1.046 14 M CB -0.542 32.047 32.600 -0.018 0.000 1.532 14 M HN 0.067 nan 8.290 nan 0.000 0.497 15 L N 0.861 122.071 121.223 -0.022 0.000 2.559 15 L HA 0.067 4.407 4.340 -0.000 0.000 0.274 15 L C 1.430 178.286 176.870 -0.025 0.000 1.205 15 L CA 0.562 55.390 54.840 -0.020 0.000 0.907 15 L CB -0.171 41.872 42.059 -0.027 0.000 1.153 15 L HN 0.686 nan 8.230 nan 0.000 0.490 16 G N 2.390 111.179 108.800 -0.019 0.000 2.168 16 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.263 16 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.263 16 G C 0.899 175.789 174.900 -0.017 0.000 0.977 16 G CA 0.175 45.263 45.100 -0.020 0.000 0.659 16 G HN 0.616 nan 8.290 nan 0.000 0.533 17 K N -0.260 120.131 120.400 -0.015 0.000 2.358 17 K HA 0.228 4.548 4.320 -0.000 0.000 0.200 17 K C 1.481 178.076 176.600 -0.009 0.000 1.030 17 K CA 0.098 56.377 56.287 -0.013 0.000 1.097 17 K CB 0.653 33.145 32.500 -0.014 0.000 0.862 17 K HN 0.529 nan 8.250 nan 0.000 0.534 26 Q N 2.799 122.579 119.800 -0.034 0.000 2.315 26 Q HA 0.332 4.672 4.340 -0.000 0.000 0.289 26 Q C 0.163 176.132 176.000 -0.052 0.000 1.044 26 Q CA 0.965 56.739 55.803 -0.049 0.000 0.920 26 Q CB 0.597 29.298 28.738 -0.062 0.000 1.214 26 Q HN 0.609 nan 8.270 nan 0.000 0.392 27 T N 0.402 114.919 114.554 -0.062 0.000 2.922 27 T HA 0.241 4.591 4.350 -0.000 0.000 0.281 27 T C 0.786 175.429 174.700 -0.096 0.000 1.005 27 T CA -0.864 61.197 62.100 -0.065 0.000 0.982 27 T CB 0.610 69.446 68.868 -0.054 0.000 1.158 27 T HN 0.609 nan 8.240 nan 0.000 0.566 28 L N 0.892 122.056 121.223 -0.097 0.000 2.056 28 L HA 0.068 4.408 4.340 -0.000 0.000 0.207 28 L C 2.770 179.537 176.870 -0.170 0.000 1.078 28 L CA 2.257 57.014 54.840 -0.138 0.000 0.749 28 L CB -1.240 40.756 42.059 -0.105 0.000 0.901 28 L HN 0.878 nan 8.230 nan 0.000 0.433 29 S N -0.674 114.949 115.700 -0.128 0.000 2.370 29 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 29 S C 1.742 176.243 174.600 -0.164 0.000 1.033 29 S CA 1.690 59.805 58.200 -0.141 0.000 1.011 29 S CB -0.510 62.644 63.200 -0.076 0.000 0.852 29 S HN 0.618 nan 8.310 nan 0.000 0.457 30 D N 0.976 121.301 120.400 -0.125 0.000 2.144 30 D HA -0.067 4.572 4.640 -0.000 0.000 0.199 30 D C 1.917 178.140 176.300 -0.130 0.000 0.984 30 D CA 1.248 55.186 54.000 -0.104 0.000 0.834 30 D CB -0.316 40.434 40.800 -0.084 0.000 0.955 30 D HN 0.483 nan 8.370 nan 0.000 0.465 31 I N 1.116 121.565 120.570 -0.202 0.000 2.286 31 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 31 I C 2.281 178.232 176.117 -0.276 0.000 1.104 31 I CA 0.947 62.084 61.300 -0.271 0.000 1.397 31 I CB -0.219 37.518 38.000 -0.438 0.000 1.072 31 I HN -0.048 nan 8.210 nan 0.000 0.417 32 E N 0.528 120.508 120.200 -0.366 0.000 2.051 32 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 32 E C 2.250 178.556 176.600 -0.491 0.000 0.991 32 E CA 1.014 57.080 56.400 -0.558 0.000 0.799 32 E CB -0.100 29.026 29.700 -0.957 0.000 0.748 32 E HN 0.452 nan 8.360 nan 0.000 0.449 33 Q N 0.048 119.635 119.800 -0.356 0.000 2.084 33 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 33 Q C 2.216 178.164 176.000 -0.086 0.000 0.978 33 Q CA 1.217 56.906 55.803 -0.190 0.000 0.844 33 Q CB -0.534 28.135 28.738 -0.114 0.000 0.898 33 Q HN 0.490 nan 8.270 nan 0.000 0.426 34 H N 0.476 119.459 119.070 -0.145 0.000 2.321 34 H HA -0.093 4.463 4.556 0.000 0.000 0.300 34 H C 1.958 177.241 175.328 -0.076 0.000 1.087 34 H CA 1.167 57.157 56.048 -0.097 0.000 1.319 34 H CB 0.095 29.797 29.762 -0.100 0.000 1.379 34 H HN 0.113 nan 8.280 nan 0.000 0.501 35 L N 1.210 122.474 121.223 0.070 0.000 2.056 35 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 35 L C 3.034 179.901 176.870 -0.004 0.000 1.078 35 L CA 1.611 56.480 54.840 0.048 0.000 0.749 35 L CB -0.769 41.318 42.059 0.047 0.000 0.901 35 L HN 0.333 nan 8.230 nan 0.000 0.433 36 Q N -1.060 118.731 119.800 -0.014 0.000 2.050 36 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 36 Q C 2.181 178.187 176.000 0.011 0.000 0.980 36 Q CA 1.744 57.572 55.803 0.043 0.000 0.840 36 Q CB -0.003 28.790 28.738 0.092 0.000 0.898 36 Q HN 0.577 nan 8.270 nan 0.000 0.424 37 Q N -0.511 119.262 119.800 -0.046 0.000 2.050 37 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 37 Q C 2.245 178.197 176.000 -0.079 0.000 0.980 37 Q CA 1.543 57.308 55.803 -0.063 0.000 0.840 37 Q CB -0.233 28.444 28.738 -0.103 0.000 0.898 37 Q HN 0.261 nan 8.270 nan 0.000 0.424 38 S N 0.195 115.807 115.700 -0.146 0.000 2.368 38 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 38 S C 1.978 176.569 174.600 -0.015 0.000 1.030 38 S CA 1.117 59.245 58.200 -0.119 0.000 0.999 38 S CB -0.172 62.922 63.200 -0.176 0.000 0.844 38 S HN 0.447 nan 8.310 nan 0.000 0.459 39 A N 0.907 123.738 122.820 0.018 0.000 1.873 39 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 39 A C 2.135 179.804 177.584 0.141 0.000 1.186 39 A CA 1.514 53.605 52.037 0.090 0.000 0.616 39 A CB -0.793 18.266 19.000 0.099 0.000 0.823 39 A HN 0.710 nan 8.150 nan 0.000 0.442 40 Q N -0.521 119.331 119.800 0.086 0.000 2.124 40 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 40 Q C 2.304 178.331 176.000 0.045 0.000 0.977 40 Q CA 1.266 57.109 55.803 0.067 0.000 0.850 40 Q CB -0.402 28.362 28.738 0.044 0.000 0.901 40 Q HN 0.675 nan 8.270 nan 0.000 0.429 41 A N 1.060 123.900 122.820 0.032 0.000 2.019 41 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 41 A C 1.693 179.301 177.584 0.040 0.000 1.164 41 A CA 1.134 53.183 52.037 0.019 0.000 0.644 41 A CB -0.165 18.835 19.000 -0.001 0.000 0.805 41 A HN 0.340 nan 8.150 nan 0.000 0.449 42 Q N -1.503 118.352 119.800 0.092 0.000 2.320 42 Q HA 0.307 4.647 4.340 -0.000 0.000 0.201 42 Q C 0.832 176.903 176.000 0.117 0.000 0.910 42 Q CA 0.260 56.153 55.803 0.149 0.000 0.946 42 Q CB 0.276 29.153 28.738 0.233 0.000 1.062 42 Q HN 0.825 nan 8.270 nan 0.000 0.503 43 G N 0.474 109.280 108.800 0.009 0.000 2.132 43 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.228 43 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.228 43 G C -0.580 174.091 174.900 -0.383 0.000 1.000 43 G CA -0.222 44.771 45.100 -0.178 0.000 0.693 43 G HN 0.299 nan 8.290 nan 0.000 0.515 44 Y N -0.361 119.943 120.300 0.006 0.000 2.524 44 Y HA 0.667 5.217 4.550 -0.000 0.000 0.344 44 Y C 0.407 176.323 175.900 0.026 0.000 1.012 44 Y CA -1.005 57.105 58.100 0.016 0.000 1.068 44 Y CB 1.531 40.000 38.460 0.014 0.000 1.249 44 Y HN 0.173 nan 8.280 nan 0.000 0.468 45 E N 2.565 122.879 120.200 0.190 0.000 2.204 45 E HA 0.584 4.934 4.350 -0.000 0.000 0.276 45 E C -1.786 174.909 176.600 0.157 0.000 0.974 45 E CA -0.741 55.739 56.400 0.132 0.000 0.815 45 E CB 1.375 31.130 29.700 0.091 0.000 1.119 45 E HN 0.645 nan 8.360 nan 0.000 0.393 46 L N 4.166 125.475 121.223 0.143 0.000 2.470 46 L HA 0.442 4.782 4.340 -0.000 0.000 0.268 46 L C -1.595 175.382 176.870 0.178 0.000 0.964 46 L CA -0.648 54.288 54.840 0.161 0.000 0.839 46 L CB 1.632 43.787 42.059 0.159 0.000 1.276 46 L HN 0.537 nan 8.230 nan 0.000 0.403 47 D N 3.172 123.669 120.400 0.162 0.000 2.272 47 D HA 0.486 5.126 4.640 -0.000 0.000 0.247 47 D C -1.378 175.052 176.300 0.217 0.000 0.990 47 D CA 0.254 54.323 54.000 0.115 0.000 0.931 47 D CB 1.965 42.791 40.800 0.043 0.000 1.195 47 D HN 0.427 nan 8.370 nan 0.000 0.477 48 Y N -0.940 119.429 120.300 0.116 0.000 2.581 48 Y HA 0.760 5.310 4.550 -0.000 0.000 0.345 48 Y C -1.567 174.467 175.900 0.223 0.000 1.036 48 Y CA -1.460 56.721 58.100 0.134 0.000 1.042 48 Y CB 1.657 40.159 38.460 0.071 0.000 1.289 48 Y HN 0.283 nan 8.280 nan 0.000 0.471 49 F N 1.829 121.876 119.950 0.162 0.000 2.665 49 F HA 0.538 5.065 4.527 -0.000 0.000 0.308 49 F C -1.896 173.967 175.800 0.104 0.000 1.112 49 F CA -0.399 57.646 58.000 0.075 0.000 0.972 49 F CB 2.163 41.173 39.000 0.017 0.000 1.295 49 F HN 0.777 nan 8.300 nan 0.000 0.440 50 Q N 3.727 123.080 119.800 -0.746 0.000 2.345 50 Q HA 0.833 5.173 4.340 -0.000 0.000 0.275 50 Q C -2.133 173.425 176.000 -0.737 0.000 1.063 50 Q CA -0.630 54.885 55.803 -0.480 0.000 0.819 50 Q CB 2.397 31.007 28.738 -0.213 0.000 1.356 50 Q HN 1.176 nan 8.270 nan 0.000 0.418 51 A N 2.801 125.419 122.820 -0.338 0.000 2.608 51 A HA 0.542 4.862 4.320 -0.000 0.000 0.292 51 A C -0.883 176.688 177.584 -0.021 0.000 1.066 51 A CA -0.567 51.360 52.037 -0.183 0.000 0.676 51 A CB 1.070 20.044 19.000 -0.043 0.000 1.277 51 A HN 0.760 nan 8.150 nan 0.000 0.413 52 N N 0.201 118.909 118.700 0.013 0.000 2.251 52 N HA 0.288 5.028 4.740 -0.000 0.000 0.217 52 N C 0.209 175.826 175.510 0.179 0.000 1.124 52 N CA 0.921 53.986 53.050 0.025 0.000 0.843 52 N CB 1.319 39.798 38.487 -0.014 0.000 1.024 52 N HN 0.915 nan 8.380 nan 0.000 0.501 53 G N -0.481 108.488 108.800 0.283 0.000 2.660 53 G HA2 0.281 4.241 3.960 -0.000 0.000 0.294 53 G HA3 0.281 4.241 3.960 -0.000 0.000 0.294 53 G C 0.269 175.313 174.900 0.240 0.000 1.369 53 G CA -0.398 44.900 45.100 0.329 0.000 0.912 53 G HN -0.100 nan 8.290 nan 0.000 0.479 54 E N -0.100 120.077 120.200 -0.039 0.000 2.077 54 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 54 E C 1.928 178.465 176.600 -0.104 0.000 0.989 54 E CA 1.349 57.610 56.400 -0.231 0.000 0.800 54 E CB 0.242 29.690 29.700 -0.420 0.000 0.746 54 E HN 0.741 nan 8.360 nan 0.000 0.452 55 E N 0.620 120.785 120.200 -0.058 0.000 2.058 55 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 55 E C 2.052 178.638 176.600 -0.024 0.000 0.997 55 E CA 1.534 57.904 56.400 -0.051 0.000 0.801 55 E CB 0.084 29.770 29.700 -0.024 0.000 0.746 55 E HN 0.017 nan 8.360 nan 0.000 0.450 56 S N 0.519 116.255 115.700 0.061 0.000 2.356 56 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 56 S C 1.965 176.657 174.600 0.153 0.000 1.032 56 S CA 1.149 59.439 58.200 0.149 0.000 1.005 56 S CB -0.255 63.112 63.200 0.278 0.000 0.867 56 S HN 0.257 nan 8.310 nan 0.000 0.449 57 L N 0.837 122.168 121.223 0.181 0.000 2.056 57 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 57 L C 2.228 179.055 176.870 -0.072 0.000 1.078 57 L CA 1.096 56.026 54.840 0.150 0.000 0.749 57 L CB -0.544 41.620 42.059 0.175 0.000 0.901 57 L HN 0.282 nan 8.230 nan 0.000 0.433 58 I N -0.078 120.394 120.570 -0.163 0.000 2.226 58 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 58 I C 2.189 177.980 176.117 -0.543 0.000 1.100 58 I CA 1.000 62.080 61.300 -0.366 0.000 1.374 58 I CB -0.404 37.375 38.000 -0.369 0.000 1.057 58 I HN 0.348 nan 8.210 nan 0.000 0.413 59 N N 0.764 119.259 118.700 -0.343 0.000 2.166 59 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 59 N C 1.947 177.310 175.510 -0.245 0.000 1.019 59 N CA 1.110 54.000 53.050 -0.267 0.000 0.856 59 N CB -0.387 38.012 38.487 -0.146 0.000 0.993 59 N HN 0.206 nan 8.380 nan 0.000 0.426 60 R N 1.242 121.546 120.500 -0.327 0.000 2.092 60 R HA 0.129 4.469 4.340 -0.000 0.000 0.231 60 R C 2.072 178.250 176.300 -0.203 0.000 1.119 60 R CA 0.804 56.663 56.100 -0.401 0.000 0.970 60 R CB -0.570 29.264 30.300 -0.777 0.000 0.864 60 R HN 0.236 nan 8.270 nan 0.000 0.440 61 I N -0.665 119.802 120.570 -0.172 0.000 2.252 61 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 61 I C 1.930 178.072 176.117 0.043 0.000 1.102 61 I CA 1.666 62.920 61.300 -0.075 0.000 1.385 61 I CB -0.403 37.532 38.000 -0.109 0.000 1.064 61 I HN 0.373 nan 8.210 nan 0.000 0.414 62 H N 0.206 119.235 119.070 -0.068 0.000 2.387 62 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 62 H C 2.125 177.464 175.328 0.018 0.000 1.090 62 H CA 0.860 56.879 56.048 -0.048 0.000 1.332 62 H CB 0.036 29.755 29.762 -0.071 0.000 1.386 62 H HN 0.428 nan 8.280 nan 0.000 0.516 63 Q N 0.154 120.014 119.800 0.099 0.000 2.364 63 Q HA -0.044 4.296 4.340 -0.000 0.000 0.207 63 Q C 2.198 178.238 176.000 0.066 0.000 0.970 63 Q CA 0.778 56.611 55.803 0.052 0.000 0.888 63 Q CB 0.218 28.933 28.738 -0.038 0.000 0.951 63 Q HN 0.441 nan 8.270 nan 0.000 0.469 64 A N 0.240 123.110 122.820 0.084 0.000 2.178 64 A HA 0.036 4.356 4.320 -0.000 0.000 0.211 64 A C 0.442 178.123 177.584 0.161 0.000 1.157 64 A CA -0.486 51.606 52.037 0.093 0.000 0.780 64 A CB -0.288 18.757 19.000 0.075 0.000 0.828 64 A HN 0.413 nan 8.150 nan 0.000 0.476 65 F N 1.338 121.299 119.950 0.017 0.000 2.593 65 F HA 0.011 4.538 4.527 -0.000 0.000 0.393 65 F C 0.893 176.698 175.800 0.009 0.000 1.037 65 F CA 0.500 58.506 58.000 0.011 0.000 1.195 65 F CB 0.446 39.444 39.000 -0.004 0.000 1.034 65 F HN 0.404 nan 8.300 nan 0.000 0.552 66 Q N 2.442 122.018 119.800 -0.374 0.000 2.362 66 Q HA -0.321 4.019 4.340 -0.000 0.000 0.220 66 Q C 0.115 176.019 176.000 -0.161 0.000 0.713 66 Q CA 1.635 57.194 55.803 -0.407 0.000 1.345 66 Q CB -2.108 26.240 28.738 -0.649 0.000 1.570 66 Q HN 0.971 nan 8.270 nan 0.000 0.701 67 N N -2.357 116.308 118.700 -0.059 0.000 2.067 67 N HA 0.102 4.842 4.740 -0.000 0.000 0.227 67 N C -0.378 175.150 175.510 0.031 0.000 1.348 67 N CA 0.280 53.322 53.050 -0.015 0.000 0.879 67 N CB 0.786 39.267 38.487 -0.010 0.000 1.109 67 N HN -0.040 nan 8.380 nan 0.000 0.501 68 T N 0.093 114.680 114.554 0.055 0.000 2.807 68 T HA 0.296 4.646 4.350 -0.000 0.000 0.279 68 T C -0.440 174.328 174.700 0.113 0.000 0.993 68 T CA -0.636 61.520 62.100 0.093 0.000 0.970 68 T CB 1.969 70.898 68.868 0.101 0.000 0.950 68 T HN 0.049 nan 8.240 nan 0.000 0.441 69 D N 0.950 121.442 120.400 0.152 0.000 2.366 69 D HA 0.165 4.805 4.640 -0.000 0.000 0.205 69 D C -0.183 176.282 176.300 0.276 0.000 1.022 69 D CA 0.580 54.690 54.000 0.183 0.000 0.868 69 D CB 0.668 41.579 40.800 0.186 0.000 0.953 69 D HN 0.323 nan 8.370 nan 0.000 0.514 70 F N 0.557 120.573 119.950 0.109 0.000 2.650 70 F HA 0.385 4.912 4.527 -0.000 0.000 0.310 70 F C -1.755 174.133 175.800 0.148 0.000 1.112 70 F CA -0.848 57.230 58.000 0.129 0.000 0.986 70 F CB 1.692 40.752 39.000 0.100 0.000 1.285 70 F HN -0.364 nan 8.300 nan 0.000 0.440 71 I N 5.656 126.323 120.570 0.162 0.000 2.509 71 I HA 0.497 4.667 4.170 -0.000 0.000 0.293 71 I C -0.982 175.362 176.117 0.377 0.000 1.020 71 I CA -0.730 60.718 61.300 0.246 0.000 1.088 71 I CB 2.121 40.192 38.000 0.119 0.000 1.267 71 I HN 0.371 nan 8.210 nan 0.000 0.430 72 I N 7.085 127.865 120.570 0.350 0.000 2.382 72 I HA 0.481 4.651 4.170 -0.000 0.000 0.286 72 I C -0.741 175.528 176.117 0.253 0.000 1.002 72 I CA -0.438 61.064 61.300 0.335 0.000 1.135 72 I CB 1.862 40.056 38.000 0.324 0.000 1.288 72 I HN 0.421 nan 8.210 nan 0.000 0.448 73 I N 6.614 127.308 120.570 0.206 0.000 2.533 73 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 73 I C -1.230 174.907 176.117 0.032 0.000 1.056 73 I CA -0.448 60.929 61.300 0.129 0.000 1.057 73 I CB 1.841 39.874 38.000 0.054 0.000 1.240 73 I HN 0.492 nan 8.210 nan 0.000 0.423 74 N N 9.341 128.059 118.700 0.030 0.000 2.626 74 N HA 0.413 5.153 4.740 -0.000 0.000 0.242 74 N C -2.198 173.286 175.510 -0.042 0.000 1.005 74 N CA -2.425 50.549 53.050 -0.126 0.000 0.905 74 N CB 1.557 40.032 38.487 -0.021 0.000 1.128 74 N HN 0.367 nan 8.380 nan 0.000 0.512 75 P HA 0.113 nan 4.420 nan 0.000 0.242 75 P C 0.878 178.208 177.300 0.049 0.000 1.197 75 P CA 0.499 63.640 63.100 0.070 0.000 0.765 75 P CB 0.053 31.826 31.700 0.121 0.000 0.936 76 G N 1.268 110.093 108.800 0.042 0.000 2.582 76 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.288 76 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.288 76 G C 1.213 176.129 174.900 0.027 0.000 1.247 76 G CA 0.586 45.709 45.100 0.037 0.000 0.972 76 G HN 0.351 nan 8.290 nan 0.000 0.557 77 A N -1.437 121.353 122.820 -0.050 0.000 2.076 77 A HA 0.236 4.556 4.320 -0.000 0.000 0.220 77 A C 2.117 179.768 177.584 0.112 0.000 1.160 77 A CA 2.445 54.513 52.037 0.052 0.000 0.653 77 A CB -0.445 18.571 19.000 0.026 0.000 0.801 77 A HN 0.837 nan 8.150 nan 0.000 0.455 78 F N 0.962 120.943 119.950 0.052 0.000 2.546 78 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 78 F C 2.730 178.558 175.800 0.046 0.000 1.120 78 F CA 1.029 59.062 58.000 0.055 0.000 1.456 78 F CB -1.434 37.590 39.000 0.040 0.000 1.088 78 F HN 0.429 nan 8.300 nan 0.000 0.572 79 T N -2.423 112.189 114.554 0.095 0.000 2.833 79 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 79 T C 1.714 176.442 174.700 0.046 0.000 1.054 79 T CA 1.685 63.793 62.100 0.013 0.000 1.135 79 T CB -0.483 68.304 68.868 -0.134 0.000 0.869 79 T HN 0.355 nan 8.240 nan 0.000 0.466 80 H N 0.928 120.190 119.070 0.321 0.000 2.544 80 H HA 0.231 4.787 4.556 0.000 0.000 0.269 80 H C 2.361 177.918 175.328 0.381 0.000 0.970 80 H CA 1.517 57.750 56.048 0.309 0.000 1.219 80 H CB -0.028 29.899 29.762 0.275 0.000 1.421 80 H HN 0.722 nan 8.280 nan 0.000 0.555 81 T N -3.570 111.273 114.554 0.482 0.000 2.958 81 T HA 0.114 4.464 4.350 -0.000 0.000 0.256 81 T C 0.998 175.810 174.700 0.187 0.000 0.983 81 T CA -0.186 62.143 62.100 0.383 0.000 0.924 81 T CB -0.021 69.013 68.868 0.276 0.000 1.136 81 T HN 0.021 nan 8.240 nan 0.000 0.506 82 S N 1.681 117.479 115.700 0.163 0.000 2.642 82 S HA 0.417 4.887 4.470 -0.000 0.000 0.309 82 S C 1.143 175.634 174.600 -0.183 0.000 1.125 82 S CA -0.570 57.572 58.200 -0.098 0.000 1.055 82 S CB 0.074 63.153 63.200 -0.202 0.000 1.157 82 S HN 0.281 nan 8.310 nan 0.000 0.513 83 V N 5.027 124.694 119.914 -0.411 0.000 2.667 83 V HA -0.094 4.026 4.120 -0.000 0.000 0.252 83 V C 2.603 178.571 176.094 -0.211 0.000 1.065 83 V CA 1.871 63.920 62.300 -0.419 0.000 1.083 83 V CB -1.064 30.457 31.823 -0.504 0.000 0.692 83 V HN 0.865 nan 8.190 nan 0.000 0.468 84 A N 0.283 122.979 122.820 -0.207 0.000 1.902 84 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 84 A C 2.174 179.671 177.584 -0.145 0.000 1.181 84 A CA 1.857 53.795 52.037 -0.165 0.000 0.623 84 A CB -0.473 18.413 19.000 -0.190 0.000 0.818 84 A HN 0.493 nan 8.150 nan 0.000 0.443 85 I N -1.013 119.461 120.570 -0.160 0.000 2.315 85 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 85 I C 2.685 178.736 176.117 -0.110 0.000 1.117 85 I CA 1.340 62.559 61.300 -0.136 0.000 1.404 85 I CB -0.306 37.627 38.000 -0.112 0.000 1.071 85 I HN 0.407 nan 8.210 nan 0.000 0.419 86 R N 1.210 121.670 120.500 -0.066 0.000 2.083 86 R HA -0.226 4.114 4.340 -0.000 0.000 0.237 86 R C 1.680 177.963 176.300 -0.028 0.000 1.137 86 R CA 2.253 58.343 56.100 -0.017 0.000 0.951 86 R CB -0.283 30.051 30.300 0.056 0.000 0.851 86 R HN 0.264 nan 8.270 nan 0.000 0.434 87 D N 0.192 120.567 120.400 -0.042 0.000 2.219 87 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 87 D C 1.657 177.941 176.300 -0.027 0.000 0.970 87 D CA 1.275 55.256 54.000 -0.032 0.000 0.851 87 D CB -0.101 40.673 40.800 -0.043 0.000 0.943 87 D HN 0.428 nan 8.370 nan 0.000 0.488 88 A N 0.452 123.252 122.820 -0.034 0.000 1.872 88 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 88 A C 2.324 179.892 177.584 -0.026 0.000 1.187 88 A CA 0.702 52.746 52.037 0.011 0.000 0.614 88 A CB -0.679 18.275 19.000 -0.077 0.000 0.826 88 A HN 0.190 nan 8.150 nan 0.000 0.442 89 L N -0.533 120.635 121.223 -0.092 0.000 2.083 89 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 89 L C 2.485 179.348 176.870 -0.011 0.000 1.083 89 L CA 0.891 55.661 54.840 -0.117 0.000 0.752 89 L CB -0.476 41.372 42.059 -0.353 0.000 0.899 89 L HN 0.363 nan 8.230 nan 0.000 0.433 90 L N -0.601 120.626 121.223 0.007 0.000 2.093 90 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 90 L C 2.865 179.726 176.870 -0.015 0.000 1.085 90 L CA 0.929 55.788 54.840 0.031 0.000 0.755 90 L CB -0.700 41.379 42.059 0.033 0.000 0.904 90 L HN 0.232 nan 8.230 nan 0.000 0.435 91 A N 0.185 122.966 122.820 -0.065 0.000 1.933 91 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 91 A C 2.155 179.575 177.584 -0.274 0.000 1.175 91 A CA 1.933 53.869 52.037 -0.168 0.000 0.628 91 A CB -0.737 18.139 19.000 -0.207 0.000 0.814 91 A HN 0.344 nan 8.150 nan 0.000 0.444 92 V N -4.191 115.623 119.914 -0.167 0.000 3.541 92 V HA 0.173 4.293 4.120 -0.000 0.000 0.267 92 V C 0.797 177.009 176.094 0.197 0.000 1.213 92 V CA 0.694 62.957 62.300 -0.063 0.000 1.149 92 V CB -0.909 30.970 31.823 0.094 0.000 0.822 92 V HN 0.560 nan 8.190 nan 0.000 0.462 93 S N 0.694 116.460 115.700 0.110 0.000 3.631 93 S HA -0.170 4.300 4.470 -0.000 0.000 0.366 93 S C 0.006 174.684 174.600 0.130 0.000 0.993 93 S CA 1.115 59.393 58.200 0.129 0.000 1.167 93 S CB -1.865 61.424 63.200 0.149 0.000 0.909 93 S HN 0.751 nan 8.310 nan 0.000 0.478 94 I N 1.410 122.051 120.570 0.118 0.000 2.362 94 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 94 I C -2.164 173.971 176.117 0.030 0.000 0.994 94 I CA -2.518 58.827 61.300 0.076 0.000 1.158 94 I CB 1.545 39.595 38.000 0.083 0.000 1.315 94 I HN -0.074 nan 8.210 nan 0.000 0.451 95 P HA 0.122 nan 4.420 nan 0.000 0.268 95 P C -1.054 175.862 177.300 -0.640 0.000 1.205 95 P CA 0.191 63.098 63.100 -0.321 0.000 0.771 95 P CB 0.271 31.764 31.700 -0.345 0.000 0.858 96 F N 0.791 120.416 119.950 -0.541 0.000 2.626 96 F HA 0.734 5.261 4.527 -0.000 0.000 0.311 96 F C -1.445 174.298 175.800 -0.095 0.000 1.088 96 F CA -1.430 56.327 58.000 -0.404 0.000 0.949 96 F CB 1.080 39.987 39.000 -0.155 0.000 1.322 96 F HN 0.041 nan 8.300 nan 0.000 0.461 97 I N 1.670 122.382 120.570 0.237 0.000 2.433 97 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 97 I C -0.757 175.501 176.117 0.234 0.000 1.001 97 I CA -0.690 60.709 61.300 0.165 0.000 1.119 97 I CB 2.022 40.180 38.000 0.264 0.000 1.289 97 I HN 0.786 nan 8.210 nan 0.000 0.438 98 E N 5.996 126.283 120.200 0.145 0.000 2.227 98 E HA 0.514 4.864 4.350 -0.000 0.000 0.282 98 E C -1.606 174.978 176.600 -0.027 0.000 1.015 98 E CA -0.497 55.980 56.400 0.128 0.000 0.823 98 E CB 1.488 31.305 29.700 0.195 0.000 1.081 98 E HN 0.338 nan 8.360 nan 0.000 0.396 99 V N 5.172 124.962 119.914 -0.206 0.000 2.604 99 V HA 0.372 4.492 4.120 -0.000 0.000 0.305 99 V C -0.683 175.064 176.094 -0.579 0.000 1.043 99 V CA -0.802 61.291 62.300 -0.346 0.000 0.888 99 V CB 1.892 33.384 31.823 -0.551 0.000 0.995 99 V HN 0.720 nan 8.190 nan 0.000 0.429 100 H N 4.206 123.180 119.070 -0.160 0.000 2.759 100 H HA 0.440 4.996 4.556 0.000 0.000 0.354 100 H C 0.384 175.655 175.328 -0.094 0.000 1.074 100 H CA -0.543 55.446 56.048 -0.099 0.000 1.226 100 H CB 2.540 32.267 29.762 -0.057 0.000 1.648 100 H HN 0.459 nan 8.280 nan 0.000 0.529 101 L N 1.402 122.656 121.223 0.051 0.000 2.017 101 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 101 L C 1.324 178.226 176.870 0.052 0.000 1.073 101 L CA 1.182 56.052 54.840 0.050 0.000 0.745 101 L CB -0.188 41.923 42.059 0.086 0.000 0.894 101 L HN 0.449 nan 8.230 nan 0.000 0.432 102 S N -0.665 115.073 115.700 0.063 0.000 2.693 102 S HA 0.161 4.631 4.470 -0.000 0.000 0.276 102 S C 0.054 174.662 174.600 0.012 0.000 1.192 102 S CA -0.818 57.402 58.200 0.032 0.000 0.994 102 S CB 1.203 64.417 63.200 0.023 0.000 1.012 102 S HN 0.154 nan 8.310 nan 0.000 0.550 103 N N 1.345 120.039 118.700 -0.009 0.000 2.415 103 N HA 0.083 4.823 4.740 -0.000 0.000 0.250 103 N C 1.265 176.710 175.510 -0.109 0.000 1.127 103 N CA -0.254 52.775 53.050 -0.035 0.000 0.945 103 N CB 0.760 39.248 38.487 0.001 0.000 1.196 103 N HN 0.672 nan 8.380 nan 0.000 0.499 104 V N 2.237 122.006 119.914 -0.242 0.000 2.594 104 V HA -0.163 3.957 4.120 -0.000 0.000 0.253 104 V C 1.593 177.505 176.094 -0.303 0.000 1.069 104 V CA 1.338 63.453 62.300 -0.309 0.000 1.082 104 V CB -0.794 30.766 31.823 -0.438 0.000 0.680 104 V HN 0.616 nan 8.190 nan 0.000 0.469 105 H N 1.068 120.050 119.070 -0.146 0.000 2.524 105 H HA 0.309 4.864 4.556 -0.000 0.000 0.282 105 H C 2.168 177.345 175.328 -0.253 0.000 1.016 105 H CA 1.345 57.190 56.048 -0.339 0.000 1.270 105 H CB -0.022 29.562 29.762 -0.296 0.000 1.394 105 H HN 0.629 nan 8.280 nan 0.000 0.568 106 A N 0.927 123.729 122.820 -0.029 0.000 2.308 106 A HA 0.122 4.442 4.320 -0.000 0.000 0.217 106 A C 1.386 178.973 177.584 0.004 0.000 1.216 106 A CA -0.226 51.807 52.037 -0.006 0.000 0.864 106 A CB 0.186 19.181 19.000 -0.009 0.000 0.902 106 A HN 0.178 nan 8.150 nan 0.000 0.499 107 R N -0.165 120.338 120.500 0.004 0.000 2.936 107 R HA 0.458 4.798 4.340 -0.000 0.000 0.218 107 R C -0.607 175.626 176.300 -0.112 0.000 1.528 107 R CA -0.939 55.119 56.100 -0.070 0.000 1.005 107 R CB -0.030 30.182 30.300 -0.146 0.000 2.099 107 R HN 0.188 nan 8.270 nan 0.000 0.527 108 E N 1.505 121.485 120.200 -0.368 0.000 2.436 108 E HA -0.026 4.324 4.350 -0.000 0.000 0.262 108 E C -1.853 174.261 176.600 -0.811 0.000 1.063 108 E CA -0.782 55.282 56.400 -0.559 0.000 0.944 108 E CB 0.191 29.374 29.700 -0.862 0.000 0.950 108 E HN 0.252 nan 8.360 nan 0.000 0.444 109 P HA -0.186 nan 4.420 nan 0.000 0.217 109 P C 0.754 177.617 177.300 -0.728 0.000 1.148 109 P CA 1.076 63.547 63.100 -1.048 0.000 0.828 109 P CB -0.021 31.427 31.700 -0.420 0.000 0.783 110 F N -0.813 118.906 119.950 -0.384 0.000 2.546 110 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 110 F C 1.542 177.104 175.800 -0.396 0.000 1.120 110 F CA 0.641 58.470 58.000 -0.285 0.000 1.456 110 F CB -1.228 37.652 39.000 -0.200 0.000 1.088 110 F HN -0.221 nan 8.300 nan 0.000 0.572 111 R N -0.301 119.743 120.500 -0.759 0.000 2.310 111 R HA 0.104 4.444 4.340 -0.000 0.000 0.202 111 R C 1.084 177.277 176.300 -0.178 0.000 0.933 111 R CA 0.387 55.975 56.100 -0.854 0.000 1.054 111 R CB -0.599 29.268 30.300 -0.721 0.000 0.985 111 R HN 0.562 nan 8.270 nan 0.000 0.489 112 H N -1.319 117.650 119.070 -0.169 0.000 2.551 112 H HA 0.024 4.580 4.556 -0.000 0.000 0.266 112 H C 0.389 175.772 175.328 0.091 0.000 0.977 112 H CA -0.042 56.005 56.048 -0.002 0.000 1.163 112 H CB 0.302 30.084 29.762 0.034 0.000 1.381 112 H HN 0.086 nan 8.280 nan 0.000 0.581 113 H N 0.823 119.966 119.070 0.122 0.000 2.472 113 H HA 0.367 4.923 4.556 -0.000 0.000 0.338 113 H C -0.988 174.412 175.328 0.120 0.000 1.133 113 H CA -0.369 55.720 56.048 0.069 0.000 1.216 113 H CB 2.046 31.794 29.762 -0.022 0.000 1.497 113 H HN 0.063 nan 8.280 nan 0.000 0.500 114 S N 4.076 119.615 115.700 -0.270 0.000 2.547 114 S HA 0.264 4.734 4.470 -0.000 0.000 0.281 114 S C -0.621 173.857 174.600 -0.204 0.000 1.118 114 S CA -0.585 57.583 58.200 -0.053 0.000 0.947 114 S CB 0.648 63.864 63.200 0.026 0.000 1.053 114 S HN 0.564 nan 8.310 nan 0.000 0.482 115 Y N 3.716 124.118 120.300 0.171 0.000 2.490 115 Y HA 0.387 4.937 4.550 -0.000 0.000 0.281 115 Y C 1.218 177.192 175.900 0.122 0.000 1.174 115 Y CA 0.299 58.495 58.100 0.161 0.000 1.295 115 Y CB 0.135 38.707 38.460 0.186 0.000 1.062 115 Y HN 0.569 nan 8.280 nan 0.000 0.522 116 L N -2.982 118.391 121.223 0.250 0.000 2.624 116 L HA 0.031 4.371 4.340 -0.000 0.000 0.222 116 L C 2.139 179.171 176.870 0.270 0.000 1.046 116 L CA 0.292 55.311 54.840 0.299 0.000 0.872 116 L CB -0.328 41.916 42.059 0.307 0.000 1.190 116 L HN -0.143 nan 8.230 nan 0.000 0.487 117 S N 1.114 116.907 115.700 0.155 0.000 2.380 117 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 117 S C 1.523 176.136 174.600 0.022 0.000 1.043 117 S CA 2.035 60.282 58.200 0.078 0.000 1.038 117 S CB -0.444 62.783 63.200 0.045 0.000 0.872 117 S HN 0.613 nan 8.310 nan 0.000 0.456 118 D N 1.346 121.762 120.400 0.026 0.000 2.310 118 D HA -0.074 4.566 4.640 -0.000 0.000 0.212 118 D C 1.549 177.855 176.300 0.011 0.000 0.965 118 D CA 1.153 55.158 54.000 0.008 0.000 0.879 118 D CB -0.341 40.465 40.800 0.010 0.000 0.921 118 D HN 0.533 nan 8.370 nan 0.000 0.510 119 V N -3.398 116.545 119.914 0.049 0.000 3.528 119 V HA 0.577 4.697 4.120 -0.000 0.000 0.294 119 V C 1.055 177.039 176.094 -0.184 0.000 1.404 119 V CA -0.341 61.982 62.300 0.039 0.000 1.065 119 V CB -0.392 31.538 31.823 0.177 0.000 0.904 119 V HN 0.270 nan 8.190 nan 0.000 0.435 120 A N 0.923 123.518 122.820 -0.375 0.000 2.332 120 A HA 0.562 4.882 4.320 -0.000 0.000 0.258 120 A C 1.279 178.543 177.584 -0.534 0.000 1.087 120 A CA 0.165 51.606 52.037 -0.994 0.000 0.802 120 A CB 0.902 19.513 19.000 -0.649 0.000 1.042 120 A HN 0.258 nan 8.150 nan 0.000 0.489 121 K N 0.445 120.530 120.400 -0.525 0.000 2.097 121 K HA 0.130 4.450 4.320 -0.000 0.000 0.205 121 K C 0.731 177.214 176.600 -0.195 0.000 1.050 121 K CA 1.708 57.866 56.287 -0.215 0.000 0.938 121 K CB -0.157 32.327 32.500 -0.027 0.000 0.718 121 K HN 1.019 nan 8.250 nan 0.000 0.442 122 G N -1.841 106.821 108.800 -0.231 0.000 2.608 122 G HA2 0.524 4.483 3.960 -0.000 0.000 0.291 122 G HA3 0.524 4.483 3.960 -0.000 0.000 0.291 122 G C -1.858 172.961 174.900 -0.134 0.000 1.425 122 G CA -0.620 44.359 45.100 -0.201 0.000 0.787 122 G HN -0.078 nan 8.290 nan 0.000 0.484 123 V N 0.371 120.233 119.914 -0.087 0.000 2.760 123 V HA 0.605 4.725 4.120 -0.000 0.000 0.309 123 V C -0.628 175.462 176.094 -0.008 0.000 1.077 123 V CA -0.569 61.723 62.300 -0.014 0.000 0.910 123 V CB 1.859 33.706 31.823 0.039 0.000 1.008 123 V HN 0.675 nan 8.190 nan 0.000 0.424 124 I N 3.290 123.867 120.570 0.010 0.000 2.447 124 I HA 0.598 4.768 4.170 -0.000 0.000 0.287 124 I C -0.975 175.166 176.117 0.040 0.000 1.023 124 I CA -0.167 61.144 61.300 0.018 0.000 1.083 124 I CB 1.793 39.803 38.000 0.018 0.000 1.245 124 I HN 0.539 nan 8.210 nan 0.000 0.434 125 C N 3.970 123.307 119.300 0.062 0.000 2.608 125 C HA 0.719 5.179 4.460 -0.000 0.000 0.325 125 C C 0.945 175.969 174.990 0.056 0.000 1.147 125 C CA -0.132 58.930 59.018 0.073 0.000 1.359 125 C CB 0.880 28.669 27.740 0.081 0.000 1.912 125 C HN 1.111 nan 8.230 nan 0.000 0.466 126 G N 2.061 110.889 108.800 0.047 0.000 2.175 126 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.244 126 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.244 126 G C 0.264 175.189 174.900 0.043 0.000 0.982 126 G CA 0.270 45.393 45.100 0.038 0.000 0.641 126 G HN 0.720 nan 8.290 nan 0.000 0.527 127 L N 0.942 122.196 121.223 0.052 0.000 2.685 127 L HA 0.459 4.799 4.340 -0.000 0.000 0.233 127 L C 1.847 178.740 176.870 0.038 0.000 1.173 127 L CA 0.226 55.109 54.840 0.072 0.000 0.961 127 L CB -0.620 41.532 42.059 0.155 0.000 1.217 127 L HN 0.913 nan 8.230 nan 0.000 0.478 128 G N 0.910 109.725 108.800 0.026 0.000 2.601 128 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.261 128 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.261 128 G C 0.906 175.829 174.900 0.038 0.000 1.289 128 G CA 0.157 45.274 45.100 0.028 0.000 0.920 128 G HN 0.279 nan 8.290 nan 0.000 0.571 129 A N -0.629 122.222 122.820 0.052 0.000 2.024 129 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 129 A C 2.246 179.839 177.584 0.016 0.000 1.164 129 A CA 2.469 54.570 52.037 0.106 0.000 0.643 129 A CB -0.470 18.514 19.000 -0.028 0.000 0.806 129 A HN 0.751 nan 8.150 nan 0.000 0.451 130 K N -0.648 119.675 120.400 -0.130 0.000 2.280 130 K HA -0.102 4.218 4.320 -0.000 0.000 0.202 130 K C 1.993 178.251 176.600 -0.571 0.000 1.047 130 K CA 0.785 56.843 56.287 -0.381 0.000 0.942 130 K CB -0.390 31.896 32.500 -0.357 0.000 0.739 130 K HN 0.498 nan 8.250 nan 0.000 0.457 131 G N 0.584 109.246 108.800 -0.230 0.000 2.442 131 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 131 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 131 G C 1.126 175.932 174.900 -0.157 0.000 1.141 131 G CA 0.733 45.747 45.100 -0.144 0.000 0.763 131 G HN 0.259 nan 8.290 nan 0.000 0.554 132 Y N 1.303 121.534 120.300 -0.114 0.000 2.242 132 Y HA -0.045 4.505 4.550 -0.000 0.000 0.291 132 Y C 2.642 178.503 175.900 -0.064 0.000 1.137 132 Y CA 1.222 59.288 58.100 -0.056 0.000 1.181 132 Y CB -0.003 38.424 38.460 -0.056 0.000 0.989 132 Y HN 0.146 nan 8.280 nan 0.000 0.527 133 D N -0.891 119.491 120.400 -0.030 0.000 2.117 133 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 133 D C 1.854 178.163 176.300 0.014 0.000 0.987 133 D CA 1.460 55.427 54.000 -0.055 0.000 0.829 133 D CB -0.532 40.150 40.800 -0.197 0.000 0.961 133 D HN 0.335 nan 8.370 nan 0.000 0.460 134 Y N 1.396 121.737 120.300 0.069 0.000 2.242 134 Y HA 0.003 4.553 4.550 -0.000 0.000 0.291 134 Y C 2.541 178.482 175.900 0.068 0.000 1.137 134 Y CA 0.235 58.367 58.100 0.053 0.000 1.181 134 Y CB -1.151 37.324 38.460 0.024 0.000 0.989 134 Y HN -0.082 nan 8.280 nan 0.000 0.527 135 A N 0.002 122.940 122.820 0.198 0.000 1.902 135 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 135 A C 2.263 179.922 177.584 0.123 0.000 1.181 135 A CA 1.638 53.774 52.037 0.165 0.000 0.623 135 A CB -1.077 18.007 19.000 0.141 0.000 0.818 135 A HN 0.394 nan 8.150 nan 0.000 0.443 136 L N 0.433 121.716 121.223 0.100 0.000 2.046 136 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 136 L C 2.051 178.891 176.870 -0.050 0.000 1.077 136 L CA 2.689 57.541 54.840 0.020 0.000 0.747 136 L CB -0.651 41.437 42.059 0.049 0.000 0.896 136 L HN 0.543 nan 8.230 nan 0.000 0.432 137 D N -1.101 119.319 120.400 0.032 0.000 2.104 137 D HA -0.294 4.346 4.640 -0.000 0.000 0.194 137 D C 2.133 178.406 176.300 -0.045 0.000 0.994 137 D CA 1.468 55.475 54.000 0.012 0.000 0.830 137 D CB -0.181 40.686 40.800 0.112 0.000 0.959 137 D HN 0.406 nan 8.370 nan 0.000 0.452 138 F N 1.468 121.348 119.950 -0.117 0.000 2.134 138 F HA -0.064 4.463 4.527 0.000 0.000 0.299 138 F C 2.370 177.943 175.800 -0.378 0.000 1.097 138 F CA 1.695 59.593 58.000 -0.171 0.000 1.264 138 F CB -0.487 38.453 39.000 -0.099 0.000 1.001 138 F HN 0.013 nan 8.300 nan 0.000 0.479 139 A N 0.682 123.198 122.820 -0.507 0.000 1.883 139 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 139 A C 2.307 179.452 177.584 -0.732 0.000 1.186 139 A CA 2.121 53.482 52.037 -1.127 0.000 0.624 139 A CB -1.261 17.147 19.000 -0.988 0.000 0.822 139 A HN 0.496 nan 8.150 nan 0.000 0.444 140 I N 0.629 120.864 120.570 -0.559 0.000 2.226 140 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 140 I C 2.908 178.786 176.117 -0.398 0.000 1.100 140 I CA 1.605 62.545 61.300 -0.600 0.000 1.374 140 I CB -0.318 37.338 38.000 -0.572 0.000 1.057 140 I HN 0.542 nan 8.210 nan 0.000 0.413 141 S N 0.313 115.785 115.700 -0.381 0.000 2.382 141 S HA -0.175 4.295 4.470 -0.000 0.000 0.228 141 S C 1.843 176.236 174.600 -0.344 0.000 1.027 141 S CA 0.942 58.948 58.200 -0.323 0.000 0.991 141 S CB -0.329 62.654 63.200 -0.362 0.000 0.823 141 S HN 0.392 nan 8.310 nan 0.000 0.469 142 E N 1.687 121.597 120.200 -0.484 0.000 2.072 142 E HA 0.056 4.406 4.350 -0.000 0.000 0.191 142 E C 2.153 178.676 176.600 -0.128 0.000 0.985 142 E CA 0.899 57.107 56.400 -0.320 0.000 0.801 142 E CB -0.447 29.073 29.700 -0.301 0.000 0.750 142 E HN 0.582 nan 8.360 nan 0.000 0.452 143 L N 0.676 121.821 121.223 -0.130 0.000 2.291 143 L HA -0.138 4.202 4.340 -0.000 0.000 0.214 143 L C 2.465 179.370 176.870 0.059 0.000 1.120 143 L CA 0.757 55.606 54.840 0.015 0.000 0.799 143 L CB -0.298 41.793 42.059 0.054 0.000 0.925 143 L HN 0.095 nan 8.230 nan 0.000 0.446 144 Q N 0.795 120.601 119.800 0.010 0.000 2.123 144 Q HA -0.166 4.174 4.340 -0.000 0.000 0.199 144 Q C 1.814 177.821 176.000 0.011 0.000 0.966 144 Q CA 1.229 57.056 55.803 0.040 0.000 0.845 144 Q CB 0.039 28.785 28.738 0.014 0.000 0.907 144 Q HN 0.544 nan 8.270 nan 0.000 0.439 145 K N -0.169 120.219 120.400 -0.019 0.000 2.551 145 K HA 0.126 4.446 4.320 -0.000 0.000 0.192 145 K C 0.621 177.225 176.600 0.006 0.000 1.027 145 K CA 0.207 56.486 56.287 -0.013 0.000 1.059 145 K CB 0.289 32.770 32.500 -0.032 0.000 0.831 145 K HN 0.126 nan 8.250 nan 0.000 0.508 146 I N 0.000 120.583 120.570 0.021 0.000 2.984 146 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 146 I CA 0.000 61.319 61.300 0.032 0.000 1.566 146 I CB 0.000 38.028 38.000 0.047 0.000 1.214 146 I HN 0.000 nan 8.210 nan 0.000 0.494