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_B DATA FIRST_RESID 1 DATA SEQUENCE MKKILLLNGP NLNMLGKXXX XXXXXQTLSD 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 K N 2.766 123.164 120.400 -0.003 0.000 4.462 2 K HA -0.187 4.134 4.320 0.002 0.000 0.278 2 K C -1.225 175.473 176.600 0.163 0.000 0.789 2 K CA 1.133 57.452 56.287 0.054 0.000 0.765 2 K CB -1.219 31.084 32.500 -0.329 0.000 1.839 2 K HN 0.594 nan 8.250 nan 0.000 0.418 3 K N 1.786 122.289 120.400 0.172 0.000 2.323 3 K HA 0.504 4.825 4.320 0.002 0.000 0.259 3 K C -0.106 176.615 176.600 0.200 0.000 0.947 3 K CA -0.667 55.718 56.287 0.164 0.000 0.819 3 K CB 1.475 34.038 32.500 0.104 0.000 1.109 3 K HN 0.175 nan 8.250 nan 0.000 0.429 4 I N 3.410 124.101 120.570 0.202 0.000 2.569 4 I HA 0.335 4.506 4.170 0.002 0.000 0.296 4 I C -1.115 175.118 176.117 0.193 0.000 1.028 4 I CA -1.255 60.175 61.300 0.217 0.000 1.082 4 I CB 1.722 39.836 38.000 0.189 0.000 1.264 4 I HN 0.334 nan 8.210 nan 0.000 0.429 5 L N 7.035 128.380 121.223 0.204 0.000 2.333 5 L HA 0.575 4.916 4.340 0.002 0.000 0.280 5 L C -1.347 175.651 176.870 0.214 0.000 1.004 5 L CA -0.534 54.415 54.840 0.180 0.000 0.820 5 L CB 1.608 43.747 42.059 0.133 0.000 1.247 5 L HN 0.498 nan 8.230 nan 0.000 0.416 6 L N 6.206 127.571 121.223 0.236 0.000 2.272 6 L HA 0.630 4.971 4.340 0.002 0.000 0.289 6 L C -1.484 175.543 176.870 0.261 0.000 1.032 6 L CA 0.019 55.013 54.840 0.256 0.000 0.810 6 L CB 0.982 43.195 42.059 0.257 0.000 1.205 6 L HN 0.627 nan 8.230 nan 0.000 0.422 7 L N 5.611 126.976 121.223 0.237 0.000 2.362 7 L HA 0.592 4.933 4.340 0.002 0.000 0.275 7 L C -0.527 176.466 176.870 0.204 0.000 0.998 7 L CA -0.547 54.433 54.840 0.235 0.000 0.820 7 L CB 1.796 43.966 42.059 0.186 0.000 1.270 7 L HN 0.622 nan 8.230 nan 0.000 0.415 8 N N 1.263 120.067 118.700 0.174 0.000 2.258 8 N HA 0.452 5.193 4.740 0.002 0.000 0.299 8 N C -0.199 175.364 175.510 0.087 0.000 1.047 8 N CA -0.271 52.855 53.050 0.126 0.000 0.814 8 N CB 2.782 41.318 38.487 0.081 0.000 1.413 8 N HN 0.759 nan 8.380 nan 0.000 0.478 9 G N 1.243 110.087 108.800 0.074 0.000 2.494 9 G HA2 0.327 4.288 3.960 0.002 0.000 0.270 9 G HA3 0.327 4.288 3.960 0.002 0.000 0.270 9 G C -2.463 172.392 174.900 -0.075 0.000 1.423 9 G CA -0.796 44.324 45.100 0.034 0.000 1.055 9 G HN 0.298 nan 8.290 nan 0.000 0.536 10 P HA -0.006 nan 4.420 nan 0.000 0.266 10 P C -0.186 177.020 177.300 -0.158 0.000 1.195 10 P CA 0.329 63.275 63.100 -0.257 0.000 0.768 10 P CB 0.696 32.069 31.700 -0.545 0.000 0.838 11 N N 0.152 118.790 118.700 -0.105 0.000 2.961 11 N HA -0.181 4.560 4.740 0.002 0.000 0.223 11 N C 1.116 176.601 175.510 -0.042 0.000 0.866 11 N CA 1.013 54.024 53.050 -0.064 0.000 1.030 11 N CB -1.759 36.694 38.487 -0.057 0.000 1.037 11 N HN 0.408 nan 8.380 nan 0.000 0.608 12 L N 1.909 123.109 121.223 -0.039 0.000 2.362 12 L HA -0.081 4.260 4.340 0.002 0.000 0.219 12 L C 2.120 178.965 176.870 -0.041 0.000 1.134 12 L CA 1.322 56.151 54.840 -0.019 0.000 0.807 12 L CB -0.380 41.682 42.059 0.005 0.000 0.927 12 L HN 0.369 nan 8.230 nan 0.000 0.447 13 N N -0.425 118.242 118.700 -0.055 0.000 2.453 13 N HA -0.184 4.557 4.740 0.002 0.000 0.183 13 N C 1.425 176.905 175.510 -0.050 0.000 1.041 13 N CA 0.959 53.972 53.050 -0.062 0.000 0.900 13 N CB -0.100 38.348 38.487 -0.066 0.000 0.961 13 N HN 0.323 nan 8.380 nan 0.000 0.443 14 M N 0.707 120.284 119.600 -0.039 0.000 2.561 14 M HA 0.238 4.719 4.480 0.002 0.000 0.238 14 M C 0.413 176.697 176.300 -0.027 0.000 1.131 14 M CA -0.265 55.017 55.300 -0.030 0.000 1.046 14 M CB -0.576 32.011 32.600 -0.023 0.000 1.532 14 M HN 0.056 nan 8.290 nan 0.000 0.497 15 L N 0.944 122.148 121.223 -0.030 0.000 2.578 15 L HA 0.010 4.351 4.340 0.002 0.000 0.279 15 L C 1.458 178.309 176.870 -0.032 0.000 1.227 15 L CA 0.598 55.422 54.840 -0.027 0.000 0.900 15 L CB -0.369 41.668 42.059 -0.036 0.000 1.144 15 L HN 0.690 nan 8.230 nan 0.000 0.496 16 G N 1.773 110.559 108.800 -0.022 0.000 2.168 16 G HA2 -0.247 3.714 3.960 0.002 0.000 0.257 16 G HA3 -0.247 3.714 3.960 0.002 0.000 0.257 16 G C 0.398 175.285 174.900 -0.023 0.000 0.997 16 G CA 0.178 45.264 45.100 -0.023 0.000 0.708 16 G HN 0.496 nan 8.290 nan 0.000 0.520 27 T N -1.960 112.541 114.554 -0.089 0.000 2.936 27 T HA 0.462 4.813 4.350 0.002 0.000 0.282 27 T C 0.729 175.346 174.700 -0.138 0.000 1.003 27 T CA -0.754 61.287 62.100 -0.098 0.000 1.005 27 T CB 0.973 69.782 68.868 -0.098 0.000 1.097 27 T HN 0.559 nan 8.240 nan 0.000 0.532 28 L N 1.164 122.306 121.223 -0.136 0.000 2.046 28 L HA 0.030 4.371 4.340 0.002 0.000 0.208 28 L C 2.757 179.483 176.870 -0.241 0.000 1.077 28 L CA 2.282 57.014 54.840 -0.181 0.000 0.747 28 L CB -1.230 40.745 42.059 -0.140 0.000 0.896 28 L HN 0.888 nan 8.230 nan 0.000 0.432 29 S N -0.799 114.775 115.700 -0.210 0.000 2.383 29 S HA -0.212 4.259 4.470 0.002 0.000 0.229 29 S C 1.713 176.134 174.600 -0.298 0.000 1.030 29 S CA 1.515 59.564 58.200 -0.252 0.000 1.002 29 S CB -0.502 62.595 63.200 -0.172 0.000 0.829 29 S HN 0.612 nan 8.310 nan 0.000 0.467 30 D N 1.207 121.444 120.400 -0.271 0.000 2.123 30 D HA -0.078 4.563 4.640 0.002 0.000 0.196 30 D C 1.872 177.935 176.300 -0.395 0.000 0.992 30 D CA 1.285 55.071 54.000 -0.356 0.000 0.833 30 D CB -0.393 40.240 40.800 -0.278 0.000 0.954 30 D HN 0.477 nan 8.370 nan 0.000 0.455 31 I N 1.004 121.387 120.570 -0.311 0.000 2.202 31 I HA -0.214 3.957 4.170 0.002 0.000 0.242 31 I C 2.266 178.189 176.117 -0.324 0.000 1.091 31 I CA 1.019 62.133 61.300 -0.311 0.000 1.368 31 I CB -0.252 37.456 38.000 -0.486 0.000 1.058 31 I HN -0.023 nan 8.210 nan 0.000 0.410 32 E N 0.473 120.422 120.200 -0.419 0.000 2.058 32 E HA -0.251 4.100 4.350 0.002 0.000 0.194 32 E C 2.253 178.593 176.600 -0.434 0.000 0.997 32 E CA 1.037 57.108 56.400 -0.549 0.000 0.801 32 E CB -0.106 28.974 29.700 -1.032 0.000 0.746 32 E HN 0.445 nan 8.360 nan 0.000 0.450 33 Q N -0.004 119.568 119.800 -0.379 0.000 2.119 33 Q HA -0.147 4.194 4.340 0.002 0.000 0.201 33 Q C 1.929 177.897 176.000 -0.053 0.000 0.972 33 Q CA 1.399 57.080 55.803 -0.204 0.000 0.847 33 Q CB -0.397 28.213 28.738 -0.213 0.000 0.903 33 Q HN 0.601 nan 8.270 nan 0.000 0.433 34 H N -0.543 118.455 119.070 -0.119 0.000 2.389 34 H HA -0.075 4.482 4.556 0.002 0.000 0.299 34 H C 1.881 177.178 175.328 -0.051 0.000 1.081 34 H CA 0.513 56.515 56.048 -0.077 0.000 1.345 34 H CB 0.358 30.067 29.762 -0.089 0.000 1.393 34 H HN 0.048 nan 8.280 nan 0.000 0.520 35 L N 0.546 121.808 121.223 0.066 0.000 2.156 35 L HA -0.153 4.188 4.340 0.002 0.000 0.208 35 L C 2.544 179.462 176.870 0.080 0.000 1.095 35 L CA 1.392 56.266 54.840 0.057 0.000 0.770 35 L CB -0.390 41.699 42.059 0.050 0.000 0.914 35 L HN 0.283 nan 8.230 nan 0.000 0.439 36 Q N -0.966 118.886 119.800 0.087 0.000 2.079 36 Q HA -0.266 4.075 4.340 0.002 0.000 0.200 36 Q C 2.249 178.311 176.000 0.103 0.000 0.974 36 Q CA 1.678 57.558 55.803 0.128 0.000 0.840 36 Q CB -0.039 28.802 28.738 0.171 0.000 0.898 36 Q HN 0.555 nan 8.270 nan 0.000 0.430 37 Q N -0.458 119.396 119.800 0.089 0.000 2.061 37 Q HA -0.167 4.174 4.340 0.002 0.000 0.204 37 Q C 2.013 178.053 176.000 0.066 0.000 0.984 37 Q CA 1.967 57.819 55.803 0.081 0.000 0.846 37 Q CB -0.036 28.761 28.738 0.098 0.000 0.902 37 Q HN 0.301 nan 8.270 nan 0.000 0.421 38 S N 0.323 116.056 115.700 0.054 0.000 2.383 38 S HA -0.100 4.372 4.470 0.002 0.000 0.227 38 S C 1.939 176.572 174.600 0.055 0.000 1.026 38 S CA 0.849 59.070 58.200 0.035 0.000 0.981 38 S CB -0.300 62.905 63.200 0.009 0.000 0.818 38 S HN 0.570 nan 8.310 nan 0.000 0.472 39 A N 1.554 124.419 122.820 0.075 0.000 1.902 39 A HA -0.179 4.142 4.320 0.002 0.000 0.217 39 A C 2.098 179.775 177.584 0.156 0.000 1.181 39 A CA 1.411 53.514 52.037 0.110 0.000 0.623 39 A CB -0.657 18.420 19.000 0.129 0.000 0.818 39 A HN 0.531 nan 8.150 nan 0.000 0.443 40 Q N -0.670 119.201 119.800 0.119 0.000 2.124 40 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 40 Q C 2.310 178.362 176.000 0.087 0.000 0.977 40 Q CA 1.313 57.176 55.803 0.100 0.000 0.850 40 Q CB -0.408 28.377 28.738 0.078 0.000 0.901 40 Q HN 0.689 nan 8.270 nan 0.000 0.429 41 A N 0.745 123.612 122.820 0.078 0.000 2.070 41 A HA -0.191 4.130 4.320 0.002 0.000 0.220 41 A C 1.612 179.243 177.584 0.079 0.000 1.159 41 A CA 1.200 53.274 52.037 0.062 0.000 0.656 41 A CB -0.098 18.929 19.000 0.045 0.000 0.800 41 A HN 0.344 nan 8.150 nan 0.000 0.453 42 Q N -1.972 117.905 119.800 0.128 0.000 2.219 42 Q HA 0.317 4.659 4.340 0.002 0.000 0.209 42 Q C 0.808 176.950 176.000 0.235 0.000 0.854 42 Q CA 0.261 56.174 55.803 0.184 0.000 0.960 42 Q CB 0.568 29.425 28.738 0.199 0.000 1.116 42 Q HN 0.821 nan 8.270 nan 0.000 0.500 43 G N 0.559 109.439 108.800 0.133 0.000 2.132 43 G HA2 -0.281 3.680 3.960 0.002 0.000 0.234 43 G HA3 -0.281 3.680 3.960 0.002 0.000 0.234 43 G C -0.473 174.329 174.900 -0.165 0.000 0.989 43 G CA -0.190 44.897 45.100 -0.022 0.000 0.676 43 G HN 0.310 nan 8.290 nan 0.000 0.522 44 Y N 0.197 120.509 120.300 0.019 0.000 2.487 44 Y HA 0.623 5.174 4.550 0.002 0.000 0.337 44 Y C 0.672 176.595 175.900 0.038 0.000 1.076 44 Y CA -0.911 57.205 58.100 0.026 0.000 1.115 44 Y CB 1.327 39.802 38.460 0.024 0.000 1.235 44 Y HN 0.132 nan 8.280 nan 0.000 0.468 45 E N 2.618 122.924 120.200 0.176 0.000 2.191 45 E HA 0.483 4.834 4.350 0.002 0.000 0.278 45 E C -1.485 175.209 176.600 0.156 0.000 0.972 45 E CA -0.793 55.684 56.400 0.128 0.000 0.804 45 E CB 2.348 32.094 29.700 0.077 0.000 1.110 45 E HN 0.411 nan 8.360 nan 0.000 0.394 46 L N 3.025 124.335 121.223 0.146 0.000 2.410 46 L HA 0.439 4.780 4.340 0.002 0.000 0.270 46 L C -1.338 175.624 176.870 0.153 0.000 0.983 46 L CA -0.610 54.328 54.840 0.162 0.000 0.822 46 L CB 1.453 43.618 42.059 0.177 0.000 1.285 46 L HN 0.443 nan 8.230 nan 0.000 0.409 47 D N 2.870 123.347 120.400 0.128 0.000 2.272 47 D HA 0.490 5.131 4.640 0.002 0.000 0.247 47 D C -1.425 174.958 176.300 0.139 0.000 0.990 47 D CA 0.256 54.280 54.000 0.039 0.000 0.931 47 D CB 1.968 42.768 40.800 0.001 0.000 1.195 47 D HN 0.432 nan 8.370 nan 0.000 0.477 48 Y N -1.093 119.279 120.300 0.120 0.000 2.588 48 Y HA 0.755 5.306 4.550 0.002 0.000 0.343 48 Y C -1.612 174.419 175.900 0.218 0.000 1.065 48 Y CA -1.501 56.681 58.100 0.138 0.000 1.038 48 Y CB 1.616 40.120 38.460 0.073 0.000 1.297 48 Y HN 0.301 nan 8.280 nan 0.000 0.467 49 F N 1.927 122.001 119.950 0.207 0.000 2.665 49 F HA 0.535 5.062 4.527 0.001 0.000 0.308 49 F C -1.804 174.072 175.800 0.128 0.000 1.112 49 F CA -0.360 57.713 58.000 0.122 0.000 0.972 49 F CB 2.095 41.123 39.000 0.046 0.000 1.295 49 F HN 0.776 nan 8.300 nan 0.000 0.440 50 Q N 3.956 123.345 119.800 -0.685 0.000 2.345 50 Q HA 0.831 5.172 4.340 0.002 0.000 0.275 50 Q C -2.129 173.463 176.000 -0.680 0.000 1.063 50 Q CA -0.649 54.901 55.803 -0.422 0.000 0.819 50 Q CB 2.403 31.023 28.738 -0.197 0.000 1.356 50 Q HN 1.126 nan 8.270 nan 0.000 0.418 51 A N 2.811 125.462 122.820 -0.282 0.000 2.610 51 A HA 0.548 4.869 4.320 0.002 0.000 0.291 51 A C -0.794 176.795 177.584 0.008 0.000 1.086 51 A CA -0.562 51.392 52.037 -0.139 0.000 0.677 51 A CB 1.108 20.128 19.000 0.033 0.000 1.278 51 A HN 0.779 nan 8.150 nan 0.000 0.414 52 N N 0.062 118.782 118.700 0.034 0.000 2.235 52 N HA 0.262 5.003 4.740 0.002 0.000 0.209 52 N C 0.238 175.862 175.510 0.190 0.000 1.122 52 N CA 0.939 54.012 53.050 0.038 0.000 0.845 52 N CB 1.320 39.804 38.487 -0.006 0.000 1.004 52 N HN 0.894 nan 8.380 nan 0.000 0.499 53 G N -0.428 108.552 108.800 0.299 0.000 2.659 53 G HA2 0.283 4.244 3.960 0.002 0.000 0.296 53 G HA3 0.283 4.244 3.960 0.002 0.000 0.296 53 G C 0.288 175.338 174.900 0.249 0.000 1.369 53 G CA -0.388 44.922 45.100 0.351 0.000 0.937 53 G HN -0.107 nan 8.290 nan 0.000 0.485 54 E N -0.048 120.123 120.200 -0.049 0.000 2.077 54 E HA -0.171 4.180 4.350 0.002 0.000 0.193 54 E C 1.933 178.465 176.600 -0.113 0.000 0.989 54 E CA 1.435 57.683 56.400 -0.254 0.000 0.800 54 E CB 0.224 29.655 29.700 -0.449 0.000 0.746 54 E HN 0.747 nan 8.360 nan 0.000 0.452 55 E N 0.535 120.697 120.200 -0.064 0.000 2.058 55 E HA -0.196 4.155 4.350 0.002 0.000 0.194 55 E C 2.051 178.634 176.600 -0.028 0.000 0.997 55 E CA 1.489 57.857 56.400 -0.054 0.000 0.801 55 E CB 0.079 29.765 29.700 -0.024 0.000 0.746 55 E HN 0.020 nan 8.360 nan 0.000 0.450 56 S N 0.441 116.174 115.700 0.056 0.000 2.356 56 S HA -0.127 4.344 4.470 0.002 0.000 0.223 56 S C 1.948 176.622 174.600 0.123 0.000 1.032 56 S CA 1.040 59.322 58.200 0.137 0.000 1.005 56 S CB -0.218 63.141 63.200 0.266 0.000 0.867 56 S HN 0.260 nan 8.310 nan 0.000 0.449 57 L N 0.817 122.134 121.223 0.158 0.000 2.056 57 L HA -0.057 4.284 4.340 0.002 0.000 0.207 57 L C 2.203 179.011 176.870 -0.103 0.000 1.078 57 L CA 1.088 56.001 54.840 0.122 0.000 0.749 57 L CB -0.509 41.651 42.059 0.169 0.000 0.901 57 L HN 0.292 nan 8.230 nan 0.000 0.433 58 I N -0.141 120.318 120.570 -0.185 0.000 2.226 58 I HA -0.272 3.900 4.170 0.002 0.000 0.245 58 I C 2.173 177.957 176.117 -0.555 0.000 1.100 58 I CA 0.965 62.030 61.300 -0.391 0.000 1.374 58 I CB -0.389 37.377 38.000 -0.389 0.000 1.057 58 I HN 0.336 nan 8.210 nan 0.000 0.413 59 N N 0.791 119.283 118.700 -0.346 0.000 2.120 59 N HA -0.217 4.524 4.740 0.002 0.000 0.188 59 N C 1.934 177.293 175.510 -0.252 0.000 1.024 59 N CA 1.156 54.052 53.050 -0.257 0.000 0.852 59 N CB -0.398 38.006 38.487 -0.139 0.000 1.003 59 N HN 0.200 nan 8.380 nan 0.000 0.424 60 R N 1.124 121.410 120.500 -0.357 0.000 2.092 60 R HA 0.133 4.474 4.340 0.002 0.000 0.231 60 R C 2.065 178.224 176.300 -0.235 0.000 1.119 60 R CA 0.813 56.647 56.100 -0.443 0.000 0.970 60 R CB -0.561 29.212 30.300 -0.879 0.000 0.864 60 R HN 0.242 nan 8.270 nan 0.000 0.440 61 I N -0.639 119.809 120.570 -0.204 0.000 2.179 61 I HA -0.294 3.877 4.170 0.002 0.000 0.242 61 I C 1.954 178.080 176.117 0.014 0.000 1.088 61 I CA 1.716 62.952 61.300 -0.107 0.000 1.357 61 I CB -0.418 37.494 38.000 -0.147 0.000 1.051 61 I HN 0.374 nan 8.210 nan 0.000 0.409 62 H N 0.169 119.185 119.070 -0.091 0.000 2.387 62 H HA -0.190 4.367 4.556 0.002 0.000 0.299 62 H C 2.190 177.522 175.328 0.006 0.000 1.090 62 H CA 0.929 56.938 56.048 -0.065 0.000 1.332 62 H CB 0.004 29.718 29.762 -0.080 0.000 1.386 62 H HN 0.419 nan 8.280 nan 0.000 0.516 63 Q N 0.180 120.034 119.800 0.091 0.000 2.291 63 Q HA -0.069 4.272 4.340 0.002 0.000 0.206 63 Q C 2.254 178.289 176.000 0.058 0.000 0.976 63 Q CA 0.853 56.682 55.803 0.043 0.000 0.875 63 Q CB 0.163 28.874 28.738 -0.045 0.000 0.927 63 Q HN 0.452 nan 8.270 nan 0.000 0.450 64 A N 0.151 123.013 122.820 0.071 0.000 2.169 64 A HA 0.026 4.347 4.320 0.002 0.000 0.212 64 A C 0.451 178.133 177.584 0.163 0.000 1.153 64 A CA -0.454 51.634 52.037 0.085 0.000 0.756 64 A CB -0.322 18.716 19.000 0.063 0.000 0.813 64 A HN 0.412 nan 8.150 nan 0.000 0.471 65 F N 1.267 121.222 119.950 0.008 0.000 2.612 65 F HA -0.004 4.524 4.527 0.001 0.000 0.389 65 F C 1.100 176.901 175.800 0.001 0.000 1.055 65 F CA 0.777 58.778 58.000 0.003 0.000 1.232 65 F CB 0.215 39.208 39.000 -0.012 0.000 1.044 65 F HN 0.517 nan 8.300 nan 0.000 0.560 66 Q N 1.981 121.621 119.800 -0.267 0.000 2.406 66 Q HA -0.345 3.996 4.340 0.002 0.000 0.236 66 Q C 0.164 176.085 176.000 -0.131 0.000 0.799 66 Q CA 1.399 57.002 55.803 -0.333 0.000 1.286 66 Q CB -1.631 26.764 28.738 -0.572 0.000 1.615 66 Q HN 0.902 nan 8.270 nan 0.000 0.621 67 N N -2.396 116.281 118.700 -0.039 0.000 2.082 67 N HA 0.093 4.834 4.740 0.002 0.000 0.228 67 N C -0.513 175.016 175.510 0.031 0.000 1.341 67 N CA 0.159 53.203 53.050 -0.009 0.000 0.873 67 N CB 1.095 39.577 38.487 -0.009 0.000 1.137 67 N HN -0.048 nan 8.380 nan 0.000 0.505 68 T N -0.011 114.576 114.554 0.055 0.000 2.841 68 T HA 0.299 4.651 4.350 0.002 0.000 0.283 68 T C -0.482 174.283 174.700 0.108 0.000 1.000 68 T CA -0.639 61.515 62.100 0.089 0.000 0.977 68 T CB 2.016 70.940 68.868 0.094 0.000 0.979 68 T HN 0.041 nan 8.240 nan 0.000 0.446 69 D N 0.920 121.409 120.400 0.147 0.000 2.366 69 D HA 0.168 4.809 4.640 0.002 0.000 0.205 69 D C -0.178 176.277 176.300 0.259 0.000 1.022 69 D CA 0.577 54.683 54.000 0.178 0.000 0.868 69 D CB 0.706 41.618 40.800 0.187 0.000 0.953 69 D HN 0.317 nan 8.370 nan 0.000 0.514 70 F N 0.557 120.571 119.950 0.106 0.000 2.650 70 F HA 0.391 4.919 4.527 0.002 0.000 0.310 70 F C -1.724 174.161 175.800 0.142 0.000 1.112 70 F CA -0.846 57.225 58.000 0.118 0.000 0.986 70 F CB 1.751 40.797 39.000 0.078 0.000 1.285 70 F HN -0.364 nan 8.300 nan 0.000 0.440 71 I N 5.650 126.292 120.570 0.121 0.000 2.509 71 I HA 0.488 4.659 4.170 0.002 0.000 0.293 71 I C -0.976 175.362 176.117 0.369 0.000 1.020 71 I CA -0.722 60.716 61.300 0.231 0.000 1.088 71 I CB 2.097 40.161 38.000 0.106 0.000 1.267 71 I HN 0.375 nan 8.210 nan 0.000 0.430 72 I N 7.121 127.895 120.570 0.340 0.000 2.382 72 I HA 0.474 4.645 4.170 0.002 0.000 0.286 72 I C -0.683 175.577 176.117 0.237 0.000 1.002 72 I CA -0.390 61.103 61.300 0.321 0.000 1.135 72 I CB 1.740 39.922 38.000 0.304 0.000 1.288 72 I HN 0.414 nan 8.210 nan 0.000 0.448 73 I N 6.612 127.295 120.570 0.188 0.000 2.533 73 I HA 0.413 4.584 4.170 0.002 0.000 0.290 73 I C -1.269 174.861 176.117 0.021 0.000 1.056 73 I CA -0.482 60.888 61.300 0.117 0.000 1.057 73 I CB 1.835 39.864 38.000 0.048 0.000 1.240 73 I HN 0.491 nan 8.210 nan 0.000 0.423 74 N N 8.845 127.568 118.700 0.038 0.000 2.626 74 N HA 0.453 5.194 4.740 0.002 0.000 0.242 74 N C -2.368 173.169 175.510 0.045 0.000 1.005 74 N CA -2.394 50.623 53.050 -0.056 0.000 0.905 74 N CB 1.686 40.202 38.487 0.047 0.000 1.128 74 N HN 0.294 nan 8.380 nan 0.000 0.512 75 P HA 0.138 nan 4.420 nan 0.000 0.242 75 P C 0.740 178.091 177.300 0.085 0.000 1.197 75 P CA 0.435 63.606 63.100 0.118 0.000 0.765 75 P CB -0.004 31.782 31.700 0.144 0.000 0.936 76 G N 0.618 109.472 108.800 0.089 0.000 2.564 76 G HA2 -0.326 3.635 3.960 0.002 0.000 0.273 76 G HA3 -0.326 3.635 3.960 0.002 0.000 0.273 76 G C 1.271 176.159 174.900 -0.019 0.000 1.242 76 G CA 0.236 45.356 45.100 0.033 0.000 0.951 76 G HN 0.308 nan 8.290 nan 0.000 0.564 77 A N -1.467 121.308 122.820 -0.075 0.000 2.032 77 A HA 0.161 4.482 4.320 0.002 0.000 0.221 77 A C 2.177 179.812 177.584 0.085 0.000 1.165 77 A CA 2.620 54.675 52.037 0.029 0.000 0.645 77 A CB -0.482 18.507 19.000 -0.019 0.000 0.807 77 A HN 0.922 nan 8.150 nan 0.000 0.453 78 F N 0.898 120.869 119.950 0.035 0.000 2.408 78 F HA -0.077 4.451 4.527 0.001 0.000 0.300 78 F C 2.475 178.285 175.800 0.016 0.000 1.090 78 F CA 1.051 59.076 58.000 0.040 0.000 1.427 78 F CB -1.595 37.425 39.000 0.034 0.000 1.070 78 F HN 0.164 nan 8.300 nan 0.000 0.549 79 T N -1.200 113.377 114.554 0.039 0.000 2.759 79 T HA -0.204 4.147 4.350 0.002 0.000 0.269 79 T C 1.558 176.222 174.700 -0.060 0.000 1.042 79 T CA 1.786 63.834 62.100 -0.087 0.000 1.140 79 T CB -0.328 68.341 68.868 -0.331 0.000 0.864 79 T HN 0.380 nan 8.240 nan 0.000 0.455 80 H N 0.174 119.417 119.070 0.288 0.000 2.563 80 H HA 0.219 4.776 4.556 0.002 0.000 0.264 80 H C 2.337 177.919 175.328 0.422 0.000 0.957 80 H CA 1.441 57.669 56.048 0.300 0.000 1.173 80 H CB -0.022 29.907 29.762 0.278 0.000 1.420 80 H HN 0.563 nan 8.280 nan 0.000 0.551 81 T N -3.452 111.406 114.554 0.506 0.000 2.954 81 T HA 0.106 4.457 4.350 0.002 0.000 0.252 81 T C 1.008 175.842 174.700 0.223 0.000 0.983 81 T CA -0.177 62.177 62.100 0.422 0.000 0.941 81 T CB -0.039 69.016 68.868 0.311 0.000 1.141 81 T HN 0.026 nan 8.240 nan 0.000 0.500 82 S N 1.668 117.472 115.700 0.173 0.000 2.642 82 S HA 0.423 4.895 4.470 0.002 0.000 0.309 82 S C 1.147 175.617 174.600 -0.217 0.000 1.125 82 S CA -0.568 57.569 58.200 -0.104 0.000 1.055 82 S CB 0.121 63.193 63.200 -0.212 0.000 1.157 82 S HN 0.281 nan 8.310 nan 0.000 0.513 83 V N 5.148 124.792 119.914 -0.448 0.000 2.548 83 V HA -0.100 4.021 4.120 0.002 0.000 0.249 83 V C 2.632 178.584 176.094 -0.237 0.000 1.055 83 V CA 1.936 63.952 62.300 -0.473 0.000 1.065 83 V CB -1.048 30.470 31.823 -0.509 0.000 0.681 83 V HN 0.875 nan 8.190 nan 0.000 0.462 84 A N 0.110 122.797 122.820 -0.221 0.000 1.902 84 A HA -0.175 4.146 4.320 0.002 0.000 0.217 84 A C 2.175 179.663 177.584 -0.161 0.000 1.181 84 A CA 1.853 53.784 52.037 -0.176 0.000 0.623 84 A CB -0.476 18.408 19.000 -0.194 0.000 0.818 84 A HN 0.502 nan 8.150 nan 0.000 0.443 85 I N -1.094 119.370 120.570 -0.177 0.000 2.353 85 I HA -0.199 3.972 4.170 0.002 0.000 0.248 85 I C 2.676 178.714 176.117 -0.130 0.000 1.119 85 I CA 1.272 62.480 61.300 -0.153 0.000 1.417 85 I CB -0.268 37.657 38.000 -0.125 0.000 1.078 85 I HN 0.393 nan 8.210 nan 0.000 0.421 86 R N 1.142 121.589 120.500 -0.088 0.000 2.083 86 R HA -0.223 4.118 4.340 0.002 0.000 0.237 86 R C 1.658 177.929 176.300 -0.049 0.000 1.137 86 R CA 2.226 58.302 56.100 -0.040 0.000 0.951 86 R CB -0.286 30.034 30.300 0.035 0.000 0.851 86 R HN 0.270 nan 8.270 nan 0.000 0.434 87 D N 0.233 120.596 120.400 -0.062 0.000 2.219 87 D HA -0.081 4.560 4.640 0.002 0.000 0.205 87 D C 1.671 177.944 176.300 -0.044 0.000 0.970 87 D CA 1.282 55.253 54.000 -0.048 0.000 0.851 87 D CB -0.121 40.646 40.800 -0.055 0.000 0.943 87 D HN 0.419 nan 8.370 nan 0.000 0.488 88 A N 0.470 123.256 122.820 -0.056 0.000 1.898 88 A HA -0.079 4.242 4.320 0.002 0.000 0.216 88 A C 2.325 179.875 177.584 -0.056 0.000 1.181 88 A CA 0.732 52.760 52.037 -0.017 0.000 0.620 88 A CB -0.672 18.257 19.000 -0.119 0.000 0.819 88 A HN 0.191 nan 8.150 nan 0.000 0.442 89 L N -0.604 120.546 121.223 -0.122 0.000 2.056 89 L HA -0.149 4.192 4.340 0.002 0.000 0.207 89 L C 2.498 179.341 176.870 -0.045 0.000 1.078 89 L CA 0.934 55.682 54.840 -0.153 0.000 0.749 89 L CB -0.473 41.349 42.059 -0.394 0.000 0.901 89 L HN 0.360 nan 8.230 nan 0.000 0.433 90 L N -0.577 120.635 121.223 -0.018 0.000 2.141 90 L HA -0.155 4.186 4.340 0.002 0.000 0.209 90 L C 2.842 179.690 176.870 -0.036 0.000 1.094 90 L CA 0.931 55.780 54.840 0.014 0.000 0.763 90 L CB -0.684 41.389 42.059 0.023 0.000 0.908 90 L HN 0.235 nan 8.230 nan 0.000 0.437 91 A N 0.107 122.874 122.820 -0.089 0.000 1.933 91 A HA -0.143 4.178 4.320 0.002 0.000 0.218 91 A C 2.135 179.514 177.584 -0.342 0.000 1.175 91 A CA 1.845 53.766 52.037 -0.194 0.000 0.628 91 A CB -0.680 18.189 19.000 -0.218 0.000 0.814 91 A HN 0.344 nan 8.150 nan 0.000 0.444 92 V N -4.333 115.430 119.914 -0.252 0.000 3.608 92 V HA 0.178 4.299 4.120 0.002 0.000 0.269 92 V C 0.821 176.992 176.094 0.128 0.000 1.245 92 V CA 0.662 62.828 62.300 -0.223 0.000 1.138 92 V CB -0.882 30.928 31.823 -0.021 0.000 0.841 92 V HN 0.523 nan 8.190 nan 0.000 0.451 93 S N 0.682 116.425 115.700 0.072 0.000 3.614 93 S HA -0.168 4.303 4.470 0.002 0.000 0.360 93 S C 0.026 174.697 174.600 0.118 0.000 1.023 93 S CA 1.085 59.353 58.200 0.113 0.000 1.114 93 S CB -1.815 61.472 63.200 0.145 0.000 0.907 93 S HN 0.745 nan 8.310 nan 0.000 0.470 94 I N 2.553 123.183 120.570 0.100 0.000 2.339 94 I HA 0.331 4.502 4.170 0.002 0.000 0.290 94 I C -1.694 174.429 176.117 0.010 0.000 0.994 94 I CA -2.362 58.972 61.300 0.058 0.000 1.191 94 I CB 1.446 39.484 38.000 0.064 0.000 1.343 94 I HN -0.016 nan 8.210 nan 0.000 0.458 95 P HA 0.162 nan 4.420 nan 0.000 0.269 95 P C -1.125 175.783 177.300 -0.655 0.000 1.209 95 P CA 0.239 63.140 63.100 -0.332 0.000 0.776 95 P CB 0.567 32.055 31.700 -0.353 0.000 0.876 96 F N 0.756 120.376 119.950 -0.551 0.000 2.662 96 F HA 0.710 5.238 4.527 0.003 0.000 0.312 96 F C -1.576 174.214 175.800 -0.016 0.000 1.113 96 F CA -1.659 56.107 58.000 -0.390 0.000 0.951 96 F CB 1.183 40.089 39.000 -0.156 0.000 1.344 96 F HN 0.250 nan 8.300 nan 0.000 0.462 97 I N 1.695 122.438 120.570 0.287 0.000 2.509 97 I HA 0.427 4.598 4.170 0.002 0.000 0.293 97 I C -1.082 175.171 176.117 0.225 0.000 1.020 97 I CA -0.469 60.951 61.300 0.200 0.000 1.088 97 I CB 1.771 39.967 38.000 0.326 0.000 1.267 97 I HN 0.935 nan 8.210 nan 0.000 0.430 98 E N 6.510 126.774 120.200 0.105 0.000 2.197 98 E HA 0.530 4.881 4.350 0.002 0.000 0.281 98 E C -1.755 174.750 176.600 -0.158 0.000 0.995 98 E CA -0.597 55.826 56.400 0.038 0.000 0.808 98 E CB 1.638 31.392 29.700 0.090 0.000 1.093 98 E HN 0.488 nan 8.360 nan 0.000 0.394 99 V N 4.943 124.641 119.914 -0.360 0.000 2.789 99 V HA 0.372 4.493 4.120 0.002 0.000 0.311 99 V C -0.821 174.847 176.094 -0.709 0.000 1.073 99 V CA -0.859 61.154 62.300 -0.479 0.000 0.921 99 V CB 1.970 33.426 31.823 -0.613 0.000 1.009 99 V HN 0.709 nan 8.190 nan 0.000 0.426 100 H N 4.233 123.211 119.070 -0.153 0.000 2.759 100 H HA 0.461 5.018 4.556 0.002 0.000 0.354 100 H C 0.395 175.684 175.328 -0.064 0.000 1.074 100 H CA -0.573 55.425 56.048 -0.083 0.000 1.226 100 H CB 2.476 32.212 29.762 -0.045 0.000 1.648 100 H HN 0.452 nan 8.280 nan 0.000 0.529 101 L N 1.364 122.651 121.223 0.106 0.000 2.027 101 L HA -0.110 4.231 4.340 0.002 0.000 0.206 101 L C 1.336 178.256 176.870 0.083 0.000 1.074 101 L CA 1.159 56.061 54.840 0.103 0.000 0.745 101 L CB -0.189 41.954 42.059 0.140 0.000 0.898 101 L HN 0.453 nan 8.230 nan 0.000 0.433 102 S N -0.528 115.220 115.700 0.081 0.000 2.669 102 S HA 0.138 4.609 4.470 0.002 0.000 0.270 102 S C 0.113 174.728 174.600 0.024 0.000 1.225 102 S CA -0.798 57.428 58.200 0.043 0.000 0.991 102 S CB 1.092 64.307 63.200 0.025 0.000 0.987 102 S HN 0.166 nan 8.310 nan 0.000 0.552 103 N N 1.428 120.129 118.700 0.002 0.000 2.482 103 N HA 0.090 4.832 4.740 0.002 0.000 0.242 103 N C 1.275 176.726 175.510 -0.099 0.000 1.100 103 N CA -0.292 52.748 53.050 -0.016 0.000 0.946 103 N CB 0.626 39.124 38.487 0.018 0.000 1.227 103 N HN 0.670 nan 8.380 nan 0.000 0.508 104 V N 2.065 121.840 119.914 -0.231 0.000 2.469 104 V HA -0.200 3.921 4.120 0.002 0.000 0.251 104 V C 1.637 177.541 176.094 -0.316 0.000 1.064 104 V CA 1.392 63.503 62.300 -0.315 0.000 1.066 104 V CB -0.822 30.732 31.823 -0.448 0.000 0.667 104 V HN 0.612 nan 8.190 nan 0.000 0.461 105 H N 1.103 120.082 119.070 -0.152 0.000 2.521 105 H HA 0.261 4.818 4.556 0.002 0.000 0.286 105 H C 2.216 177.385 175.328 -0.264 0.000 1.034 105 H CA 1.468 57.297 56.048 -0.364 0.000 1.278 105 H CB -0.076 29.510 29.762 -0.293 0.000 1.386 105 H HN 0.634 nan 8.280 nan 0.000 0.567 106 A N 0.966 123.771 122.820 -0.026 0.000 2.275 106 A HA 0.110 4.431 4.320 0.002 0.000 0.212 106 A C 1.378 178.970 177.584 0.013 0.000 1.201 106 A CA -0.198 51.840 52.037 0.001 0.000 0.843 106 A CB 0.169 19.167 19.000 -0.002 0.000 0.873 106 A HN 0.177 nan 8.150 nan 0.000 0.492 107 R N -0.138 120.371 120.500 0.015 0.000 2.748 107 R HA 0.451 4.792 4.340 0.002 0.000 0.220 107 R C -0.613 175.613 176.300 -0.124 0.000 1.404 107 R CA -0.938 55.120 56.100 -0.070 0.000 1.039 107 R CB 0.068 30.278 30.300 -0.151 0.000 1.904 107 R HN 0.204 nan 8.270 nan 0.000 0.529 108 E N 1.518 121.486 120.200 -0.387 0.000 2.437 108 E HA -0.048 4.303 4.350 0.002 0.000 0.263 108 E C -1.837 174.237 176.600 -0.876 0.000 1.030 108 E CA -0.680 55.367 56.400 -0.589 0.000 0.934 108 E CB 0.164 29.338 29.700 -0.878 0.000 0.943 108 E HN 0.263 nan 8.360 nan 0.000 0.444 109 P HA -0.204 nan 4.420 nan 0.000 0.217 109 P C 0.762 177.648 177.300 -0.690 0.000 1.148 109 P CA 1.143 63.627 63.100 -1.026 0.000 0.828 109 P CB -0.038 31.418 31.700 -0.407 0.000 0.783 110 F N -0.909 118.818 119.950 -0.371 0.000 2.546 110 F HA 0.012 4.540 4.527 0.002 0.000 0.298 110 F C 1.582 177.143 175.800 -0.398 0.000 1.120 110 F CA 0.670 58.509 58.000 -0.268 0.000 1.456 110 F CB -1.228 37.667 39.000 -0.175 0.000 1.088 110 F HN -0.213 nan 8.300 nan 0.000 0.572 111 R N -0.326 119.705 120.500 -0.782 0.000 2.317 111 R HA 0.107 4.448 4.340 0.002 0.000 0.208 111 R C 1.081 177.228 176.300 -0.255 0.000 0.914 111 R CA 0.368 55.919 56.100 -0.916 0.000 1.060 111 R CB -0.590 29.251 30.300 -0.766 0.000 1.015 111 R HN 0.555 nan 8.270 nan 0.000 0.498 112 H N -1.168 117.773 119.070 -0.215 0.000 2.551 112 H HA 0.022 4.579 4.556 0.002 0.000 0.266 112 H C 0.339 175.703 175.328 0.062 0.000 0.977 112 H CA 0.044 56.061 56.048 -0.051 0.000 1.163 112 H CB 0.265 30.033 29.762 0.009 0.000 1.381 112 H HN 0.108 nan 8.280 nan 0.000 0.581 113 H N 0.584 119.719 119.070 0.109 0.000 2.495 113 H HA 0.345 4.902 4.556 0.002 0.000 0.348 113 H C -1.095 174.304 175.328 0.119 0.000 1.113 113 H CA -0.395 55.693 56.048 0.068 0.000 1.195 113 H CB 2.190 31.934 29.762 -0.029 0.000 1.521 113 H HN 0.048 nan 8.280 nan 0.000 0.509 114 S N 4.039 119.321 115.700 -0.696 0.000 2.521 114 S HA 0.241 4.712 4.470 0.002 0.000 0.295 114 S C -0.470 173.809 174.600 -0.535 0.000 1.098 114 S CA -0.583 57.387 58.200 -0.383 0.000 0.999 114 S CB 0.650 63.797 63.200 -0.087 0.000 1.034 114 S HN 0.580 nan 8.310 nan 0.000 0.483 115 Y N 3.820 124.082 120.300 -0.064 0.000 2.529 115 Y HA 0.347 4.899 4.550 0.002 0.000 0.290 115 Y C 1.267 177.207 175.900 0.066 0.000 1.177 115 Y CA 0.397 58.528 58.100 0.052 0.000 1.305 115 Y CB 0.098 38.636 38.460 0.131 0.000 1.047 115 Y HN 0.580 nan 8.280 nan 0.000 0.522 116 L N -2.962 118.376 121.223 0.192 0.000 2.577 116 L HA 0.015 4.356 4.340 0.002 0.000 0.225 116 L C 2.132 179.146 176.870 0.240 0.000 1.053 116 L CA 0.283 55.287 54.840 0.274 0.000 0.866 116 L CB -0.288 41.956 42.059 0.307 0.000 1.132 116 L HN -0.095 nan 8.230 nan 0.000 0.486 117 S N 1.144 116.915 115.700 0.119 0.000 2.372 117 S HA -0.232 4.240 4.470 0.002 0.000 0.227 117 S C 1.518 176.133 174.600 0.025 0.000 1.044 117 S CA 2.132 60.367 58.200 0.059 0.000 1.050 117 S CB -0.432 62.784 63.200 0.025 0.000 0.901 117 S HN 0.615 nan 8.310 nan 0.000 0.447 118 D N 1.263 121.685 120.400 0.037 0.000 2.310 118 D HA -0.074 4.567 4.640 0.002 0.000 0.212 118 D C 1.527 177.845 176.300 0.030 0.000 0.965 118 D CA 1.197 55.216 54.000 0.032 0.000 0.879 118 D CB -0.324 40.505 40.800 0.049 0.000 0.921 118 D HN 0.536 nan 8.370 nan 0.000 0.510 119 V N -3.445 116.506 119.914 0.062 0.000 3.528 119 V HA 0.600 4.721 4.120 0.002 0.000 0.294 119 V C 0.957 176.952 176.094 -0.165 0.000 1.404 119 V CA -0.374 61.956 62.300 0.050 0.000 1.065 119 V CB -0.323 31.607 31.823 0.177 0.000 0.904 119 V HN 0.275 nan 8.190 nan 0.000 0.435 120 A N 0.832 123.441 122.820 -0.353 0.000 2.286 120 A HA 0.623 4.944 4.320 0.002 0.000 0.286 120 A C 1.232 178.530 177.584 -0.476 0.000 1.097 120 A CA 0.065 51.522 52.037 -0.966 0.000 0.821 120 A CB 1.090 19.702 19.000 -0.647 0.000 1.076 120 A HN 0.237 nan 8.150 nan 0.000 0.490 121 K N 0.367 120.508 120.400 -0.432 0.000 2.097 121 K HA 0.122 4.443 4.320 0.002 0.000 0.205 121 K C 0.737 177.279 176.600 -0.097 0.000 1.050 121 K CA 1.794 58.025 56.287 -0.093 0.000 0.938 121 K CB -0.177 32.446 32.500 0.204 0.000 0.718 121 K HN 1.052 nan 8.250 nan 0.000 0.442 122 G N -2.005 106.696 108.800 -0.165 0.000 2.550 122 G HA2 0.503 4.464 3.960 0.002 0.000 0.293 122 G HA3 0.503 4.464 3.960 0.002 0.000 0.293 122 G C -1.862 172.954 174.900 -0.140 0.000 1.402 122 G CA -0.565 44.425 45.100 -0.185 0.000 0.784 122 G HN -0.064 nan 8.290 nan 0.000 0.482 123 V N 0.221 120.071 119.914 -0.107 0.000 2.760 123 V HA 0.618 4.739 4.120 0.002 0.000 0.309 123 V C -0.608 175.462 176.094 -0.040 0.000 1.077 123 V CA -0.585 61.688 62.300 -0.044 0.000 0.910 123 V CB 1.866 33.705 31.823 0.027 0.000 1.008 123 V HN 0.687 nan 8.190 nan 0.000 0.424 124 I N 3.134 123.684 120.570 -0.034 0.000 2.447 124 I HA 0.581 4.752 4.170 0.002 0.000 0.287 124 I C -0.936 175.193 176.117 0.021 0.000 1.023 124 I CA -0.156 61.136 61.300 -0.012 0.000 1.083 124 I CB 1.728 39.718 38.000 -0.017 0.000 1.245 124 I HN 0.554 nan 8.210 nan 0.000 0.434 125 C N 3.988 123.330 119.300 0.070 0.000 2.482 125 C HA 0.749 5.210 4.460 0.002 0.000 0.317 125 C C 1.045 176.083 174.990 0.079 0.000 1.197 125 C CA -0.157 58.922 59.018 0.102 0.000 1.432 125 C CB 0.748 28.574 27.740 0.143 0.000 2.062 125 C HN 1.118 nan 8.230 nan 0.000 0.471 126 G N 1.951 110.793 108.800 0.070 0.000 2.175 126 G HA2 -0.197 3.764 3.960 0.002 0.000 0.244 126 G HA3 -0.197 3.764 3.960 0.002 0.000 0.244 126 G C 0.239 175.176 174.900 0.061 0.000 0.982 126 G CA 0.213 45.348 45.100 0.058 0.000 0.641 126 G HN 0.718 nan 8.290 nan 0.000 0.527 127 L N 1.157 122.422 121.223 0.071 0.000 2.728 127 L HA 0.461 4.802 4.340 0.002 0.000 0.235 127 L C 1.910 178.821 176.870 0.069 0.000 1.197 127 L CA 0.155 55.048 54.840 0.088 0.000 0.992 127 L CB -0.632 41.521 42.059 0.157 0.000 1.263 127 L HN 0.844 nan 8.230 nan 0.000 0.484 128 G N 1.148 109.987 108.800 0.066 0.000 2.574 128 G HA2 -0.417 3.544 3.960 0.002 0.000 0.282 128 G HA3 -0.417 3.544 3.960 0.002 0.000 0.282 128 G C 0.955 175.925 174.900 0.117 0.000 1.257 128 G CA 0.333 45.481 45.100 0.080 0.000 0.956 128 G HN 0.336 nan 8.290 nan 0.000 0.560 129 A N -1.014 121.876 122.820 0.117 0.000 2.019 129 A HA 0.015 4.336 4.320 0.002 0.000 0.219 129 A C 2.324 179.955 177.584 0.078 0.000 1.164 129 A CA 2.439 54.572 52.037 0.161 0.000 0.644 129 A CB -0.381 18.655 19.000 0.060 0.000 0.805 129 A HN 0.574 nan 8.150 nan 0.000 0.449 130 K N -0.255 120.109 120.400 -0.059 0.000 2.147 130 K HA -0.116 4.205 4.320 0.002 0.000 0.205 130 K C 2.024 178.303 176.600 -0.536 0.000 1.049 130 K CA 1.158 57.244 56.287 -0.336 0.000 0.936 130 K CB -1.083 31.255 32.500 -0.271 0.000 0.722 130 K HN 0.483 nan 8.250 nan 0.000 0.446 131 G N 0.120 108.819 108.800 -0.168 0.000 2.442 131 G HA2 -0.261 3.700 3.960 0.002 0.000 0.219 131 G HA3 -0.261 3.700 3.960 0.002 0.000 0.219 131 G C 1.380 176.202 174.900 -0.130 0.000 1.141 131 G CA 0.646 45.689 45.100 -0.094 0.000 0.763 131 G HN 0.278 nan 8.290 nan 0.000 0.554 132 Y N 1.119 121.355 120.300 -0.107 0.000 2.242 132 Y HA -0.036 4.515 4.550 0.002 0.000 0.291 132 Y C 2.657 178.503 175.900 -0.089 0.000 1.137 132 Y CA 1.171 59.236 58.100 -0.057 0.000 1.181 132 Y CB 0.028 38.464 38.460 -0.040 0.000 0.989 132 Y HN 0.128 nan 8.280 nan 0.000 0.527 133 D N -0.791 119.571 120.400 -0.063 0.000 2.097 133 D HA -0.193 4.449 4.640 0.002 0.000 0.195 133 D C 1.865 178.125 176.300 -0.067 0.000 0.989 133 D CA 1.554 55.468 54.000 -0.144 0.000 0.827 133 D CB -0.536 40.065 40.800 -0.331 0.000 0.966 133 D HN 0.324 nan 8.370 nan 0.000 0.456 134 Y N 1.245 121.569 120.300 0.041 0.000 2.242 134 Y HA 0.024 4.575 4.550 0.002 0.000 0.291 134 Y C 2.506 178.432 175.900 0.042 0.000 1.137 134 Y CA 0.243 58.357 58.100 0.024 0.000 1.181 134 Y CB -1.165 37.293 38.460 -0.003 0.000 0.989 134 Y HN -0.086 nan 8.280 nan 0.000 0.527 135 A N 0.033 122.952 122.820 0.164 0.000 1.902 135 A HA -0.172 4.149 4.320 0.002 0.000 0.217 135 A C 2.268 179.930 177.584 0.130 0.000 1.181 135 A CA 1.703 53.831 52.037 0.151 0.000 0.623 135 A CB -1.062 18.001 19.000 0.105 0.000 0.818 135 A HN 0.405 nan 8.150 nan 0.000 0.443 136 L N 0.365 121.639 121.223 0.086 0.000 2.056 136 L HA -0.146 4.195 4.340 0.002 0.000 0.207 136 L C 2.035 178.865 176.870 -0.066 0.000 1.078 136 L CA 2.651 57.496 54.840 0.007 0.000 0.749 136 L CB -0.633 41.440 42.059 0.022 0.000 0.901 136 L HN 0.548 nan 8.230 nan 0.000 0.433 137 D N -1.142 119.265 120.400 0.012 0.000 2.123 137 D HA -0.290 4.351 4.640 0.002 0.000 0.196 137 D C 2.109 178.383 176.300 -0.044 0.000 0.992 137 D CA 1.402 55.398 54.000 -0.008 0.000 0.833 137 D CB -0.126 40.727 40.800 0.088 0.000 0.954 137 D HN 0.405 nan 8.370 nan 0.000 0.455 138 F N 1.651 121.520 119.950 -0.135 0.000 2.102 138 F HA -0.074 4.454 4.527 0.002 0.000 0.298 138 F C 2.310 177.868 175.800 -0.403 0.000 1.105 138 F CA 1.673 59.561 58.000 -0.188 0.000 1.239 138 F CB -0.643 38.288 39.000 -0.114 0.000 0.991 138 F HN 0.004 nan 8.300 nan 0.000 0.474 139 A N 0.818 123.266 122.820 -0.620 0.000 1.883 139 A HA -0.204 4.117 4.320 0.002 0.000 0.217 139 A C 2.341 179.418 177.584 -0.844 0.000 1.186 139 A CA 2.210 53.489 52.037 -1.264 0.000 0.624 139 A CB -1.320 17.148 19.000 -0.887 0.000 0.822 139 A HN 0.495 nan 8.150 nan 0.000 0.444 140 I N 0.624 120.824 120.570 -0.616 0.000 2.226 140 I HA -0.268 3.903 4.170 0.002 0.000 0.245 140 I C 2.918 178.793 176.117 -0.403 0.000 1.100 140 I CA 1.640 62.554 61.300 -0.643 0.000 1.374 140 I CB -0.288 37.312 38.000 -0.666 0.000 1.057 140 I HN 0.544 nan 8.210 nan 0.000 0.413 141 S N 0.238 115.716 115.700 -0.369 0.000 2.382 141 S HA -0.172 4.299 4.470 0.002 0.000 0.228 141 S C 1.869 176.279 174.600 -0.318 0.000 1.027 141 S CA 0.939 58.974 58.200 -0.275 0.000 0.991 141 S CB -0.313 62.750 63.200 -0.228 0.000 0.823 141 S HN 0.385 nan 8.310 nan 0.000 0.469 142 E N 1.569 121.456 120.200 -0.522 0.000 2.107 142 E HA 0.069 4.420 4.350 0.002 0.000 0.191 142 E C 2.159 178.657 176.600 -0.169 0.000 0.982 142 E CA 0.838 56.996 56.400 -0.402 0.000 0.809 142 E CB -0.420 28.958 29.700 -0.537 0.000 0.756 142 E HN 0.573 nan 8.360 nan 0.000 0.459 143 L N 0.678 121.806 121.223 -0.158 0.000 2.141 143 L HA -0.156 4.185 4.340 0.002 0.000 0.209 143 L C 2.436 179.335 176.870 0.048 0.000 1.094 143 L CA 0.900 55.749 54.840 0.014 0.000 0.763 143 L CB -0.320 41.801 42.059 0.104 0.000 0.908 143 L HN 0.095 nan 8.230 nan 0.000 0.437 144 Q N -0.027 119.781 119.800 0.014 0.000 2.230 144 Q HA -0.153 4.189 4.340 0.002 0.000 0.202 144 Q C 2.058 178.063 176.000 0.008 0.000 0.963 144 Q CA 0.952 56.778 55.803 0.038 0.000 0.866 144 Q CB 0.069 28.824 28.738 0.028 0.000 0.931 144 Q HN 0.478 nan 8.270 nan 0.000 0.452 145 K N 0.438 120.826 120.400 -0.020 0.000 2.062 145 K HA -0.020 4.301 4.320 0.002 0.000 0.205 145 K C 1.126 177.729 176.600 0.004 0.000 1.051 145 K CA 0.555 56.834 56.287 -0.015 0.000 0.941 145 K CB 0.016 32.497 32.500 -0.032 0.000 0.719 145 K HN 0.124 nan 8.250 nan 0.000 0.440 146 I N 0.000 120.578 120.570 0.014 0.000 2.984 146 I HA 0.000 4.171 4.170 0.002 0.000 0.288 146 I CA 0.000 61.316 61.300 0.026 0.000 1.566 146 I CB 0.000 38.027 38.000 0.045 0.000 1.214 146 I HN 0.000 nan 8.210 nan 0.000 0.494