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 3ap4_1_A DATA FIRST_RESID 8 DATA SEQUENCE LQNIIYNPVI PFVGTIPDQL DPGTLIVIRG HVPSDADRFQ VDLQNGSSVK DATA SEQUENCE PRADVAFHFN PRFKRAGCIV CNTLINEKWG REEITYDTPF KREKSFEIVI DATA SEQUENCE MVLKDKFQVA VNGKHTLLYG HRIGPEKIDT LGIYGKVNIH SIGFSF 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.897 176.870 0.045 0.000 1.165 8 L CA 0.000 54.843 54.840 0.005 0.000 0.813 8 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 9 Q N 0.625 120.477 119.800 0.087 0.000 2.297 9 Q HA 0.498 4.838 4.340 -0.001 0.000 0.268 9 Q C -0.318 175.812 176.000 0.216 0.000 1.045 9 Q CA -0.989 54.908 55.803 0.157 0.000 0.861 9 Q CB 1.421 30.296 28.738 0.229 0.000 1.344 9 Q HN 0.584 nan 8.270 nan 0.000 0.452 10 N N -0.089 118.727 118.700 0.193 0.000 2.716 10 N HA -0.202 4.537 4.740 -0.001 0.000 0.250 10 N C -1.026 174.599 175.510 0.192 0.000 1.033 10 N CA 0.466 53.643 53.050 0.210 0.000 0.727 10 N CB -1.459 37.186 38.487 0.264 0.000 0.950 10 N HN 0.494 nan 8.380 nan 0.000 0.541 11 I N 0.667 121.249 120.570 0.019 0.000 2.683 11 I HA -0.033 4.137 4.170 -0.001 0.000 0.286 11 I C 0.677 176.597 176.117 -0.328 0.000 1.175 11 I CA 0.233 61.392 61.300 -0.235 0.000 1.429 11 I CB 0.221 37.951 38.000 -0.450 0.000 1.371 11 I HN 0.105 nan 8.210 nan 0.000 0.569 12 I N 7.448 127.809 120.570 -0.349 0.000 2.354 12 I HA 0.263 4.433 4.170 -0.001 0.000 0.292 12 I C -0.318 175.536 176.117 -0.438 0.000 0.989 12 I CA -0.601 60.528 61.300 -0.284 0.000 1.188 12 I CB 0.734 38.615 38.000 -0.198 0.000 1.342 12 I HN 0.328 nan 8.210 nan 0.000 0.457 13 Y N 4.553 124.826 120.300 -0.045 0.000 2.342 13 Y HA 0.310 4.860 4.550 -0.000 0.000 0.334 13 Y C 0.893 176.761 175.900 -0.054 0.000 1.067 13 Y CA -0.751 57.321 58.100 -0.047 0.000 1.128 13 Y CB 0.699 39.146 38.460 -0.021 0.000 1.200 13 Y HN 0.534 nan 8.280 nan 0.000 0.464 14 N N 2.014 120.774 118.700 0.100 0.000 2.678 14 N HA -0.158 4.582 4.740 -0.001 0.000 0.268 14 N C -2.738 172.772 175.510 -0.000 0.000 1.010 14 N CA 0.243 53.318 53.050 0.042 0.000 0.784 14 N CB -0.955 37.574 38.487 0.071 0.000 0.905 14 N HN 0.399 nan 8.380 nan 0.000 0.552 15 P HA 0.137 nan 4.420 nan 0.000 0.274 15 P C 0.281 177.587 177.300 0.010 0.000 1.231 15 P CA -0.380 62.688 63.100 -0.053 0.000 0.790 15 P CB 0.914 32.422 31.700 -0.319 0.000 0.951 16 V N 3.695 123.661 119.914 0.086 0.000 2.572 16 V HA 0.053 4.172 4.120 -0.001 0.000 0.291 16 V C 0.808 176.963 176.094 0.101 0.000 1.039 16 V CA 0.036 62.382 62.300 0.078 0.000 1.055 16 V CB 0.124 31.995 31.823 0.081 0.000 0.969 16 V HN 0.359 nan 8.190 nan 0.000 0.482 17 I N 6.799 127.405 120.570 0.060 0.000 2.336 17 I HA 0.379 4.549 4.170 -0.001 0.000 0.292 17 I C -1.732 174.429 176.117 0.072 0.000 0.991 17 I CA -2.413 58.923 61.300 0.061 0.000 1.227 17 I CB 1.377 39.393 38.000 0.026 0.000 1.366 17 I HN 0.522 nan 8.210 nan 0.000 0.466 18 P HA 0.207 nan 4.420 nan 0.000 0.271 18 P C -0.919 176.404 177.300 0.038 0.000 1.226 18 P CA -0.096 63.036 63.100 0.053 0.000 0.765 18 P CB 0.602 32.404 31.700 0.170 0.000 0.835 19 F N 4.039 123.874 119.950 -0.193 0.000 2.420 19 F HA 0.444 4.971 4.527 -0.001 0.000 0.342 19 F C -0.836 174.853 175.800 -0.185 0.000 1.113 19 F CA -0.691 57.227 58.000 -0.137 0.000 1.059 19 F CB 1.354 40.294 39.000 -0.100 0.000 1.128 19 F HN 0.072 nan 8.300 nan 0.000 0.475 20 V N 5.972 125.382 119.914 -0.840 0.000 2.445 20 V HA 0.608 4.728 4.120 -0.001 0.000 0.283 20 V C -0.004 175.550 176.094 -0.901 0.000 1.014 20 V CA -0.474 61.431 62.300 -0.658 0.000 0.852 20 V CB 1.043 32.719 31.823 -0.245 0.000 1.021 20 V HN 1.037 nan 8.190 nan 0.000 0.435 21 G N 1.945 110.166 108.800 -0.965 0.000 2.482 21 G HA2 0.566 4.526 3.960 -0.001 0.000 0.317 21 G HA3 0.566 4.526 3.960 -0.001 0.000 0.317 21 G C -0.392 174.448 174.900 -0.101 0.000 1.241 21 G CA -0.523 44.273 45.100 -0.507 0.000 0.967 21 G HN 0.426 nan 8.290 nan 0.000 0.482 22 T N 2.144 116.668 114.554 -0.049 0.000 2.834 22 T HA 0.183 4.533 4.350 -0.001 0.000 0.298 22 T C 0.924 175.610 174.700 -0.024 0.000 0.966 22 T CA 0.252 62.337 62.100 -0.025 0.000 1.141 22 T CB 0.259 69.105 68.868 -0.038 0.000 0.905 22 T HN 0.254 nan 8.240 nan 0.000 0.535 23 I N 7.236 127.783 120.570 -0.039 0.000 2.598 23 I HA 0.081 4.250 4.170 -0.001 0.000 0.284 23 I C -0.835 175.142 176.117 -0.234 0.000 1.140 23 I CA -1.628 59.561 61.300 -0.185 0.000 1.420 23 I CB 0.982 38.951 38.000 -0.051 0.000 1.387 23 I HN 0.507 nan 8.210 nan 0.000 0.553 24 P HA 0.012 nan 4.420 nan 0.000 0.242 24 P C -0.153 176.873 177.300 -0.457 0.000 1.197 24 P CA 0.931 63.855 63.100 -0.293 0.000 0.765 24 P CB 0.268 31.842 31.700 -0.209 0.000 0.936 25 D N -1.653 118.368 120.400 -0.633 0.000 2.671 25 D HA 0.098 4.738 4.640 -0.001 0.000 0.273 25 D C -1.206 174.864 176.300 -0.383 0.000 1.264 25 D CA -0.658 52.921 54.000 -0.702 0.000 0.788 25 D CB 1.182 41.188 40.800 -1.324 0.000 1.324 25 D HN -0.217 nan 8.370 nan 0.000 0.424 26 Q N 0.738 120.404 119.800 -0.223 0.000 2.395 26 Q HA 0.214 4.553 4.340 -0.001 0.000 0.271 26 Q C -0.124 175.929 176.000 0.087 0.000 1.026 26 Q CA 0.055 55.830 55.803 -0.047 0.000 0.900 26 Q CB 0.572 29.285 28.738 -0.041 0.000 1.266 26 Q HN 0.410 nan 8.270 nan 0.000 0.430 27 L N 4.616 125.927 121.223 0.146 0.000 2.480 27 L HA 0.186 4.525 4.340 -0.001 0.000 0.243 27 L C -0.451 176.502 176.870 0.137 0.000 1.315 27 L CA -0.555 54.418 54.840 0.222 0.000 1.231 27 L CB -0.353 41.853 42.059 0.245 0.000 1.444 27 L HN 0.585 nan 8.230 nan 0.000 0.409 28 D N 2.400 122.881 120.400 0.136 0.000 2.362 28 D HA 0.163 4.803 4.640 -0.001 0.000 0.242 28 D C -2.092 174.260 176.300 0.086 0.000 1.132 28 D CA -1.489 52.560 54.000 0.082 0.000 0.907 28 D CB 0.547 41.392 40.800 0.075 0.000 1.195 28 D HN 0.063 nan 8.370 nan 0.000 0.429 29 P HA -0.011 nan 4.420 nan 0.000 0.259 29 P C 0.867 178.205 177.300 0.063 0.000 1.155 29 P CA 1.106 64.235 63.100 0.049 0.000 0.759 29 P CB 0.272 31.991 31.700 0.031 0.000 0.753 30 G N 1.579 110.416 108.800 0.063 0.000 2.194 30 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.236 30 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.236 30 G C 0.311 175.248 174.900 0.061 0.000 0.987 30 G CA 0.061 45.196 45.100 0.058 0.000 0.635 30 G HN 0.605 nan 8.290 nan 0.000 0.520 31 T N 1.915 116.521 114.554 0.087 0.000 2.916 31 T HA 0.516 4.866 4.350 -0.001 0.000 0.303 31 T C 0.519 175.239 174.700 0.033 0.000 1.025 31 T CA 0.293 62.429 62.100 0.060 0.000 1.142 31 T CB 1.162 70.122 68.868 0.153 0.000 0.947 31 T HN 0.352 nan 8.240 nan 0.000 0.544 32 L N 3.877 125.067 121.223 -0.055 0.000 2.322 32 L HA 0.578 4.917 4.340 -0.001 0.000 0.281 32 L C -0.232 176.590 176.870 -0.080 0.000 1.014 32 L CA -0.875 53.938 54.840 -0.045 0.000 0.815 32 L CB 1.412 43.432 42.059 -0.065 0.000 1.247 32 L HN 0.510 nan 8.230 nan 0.000 0.421 33 I N 3.526 124.069 120.570 -0.044 0.000 2.339 33 I HA 0.398 4.568 4.170 -0.001 0.000 0.290 33 I C -0.573 175.434 176.117 -0.184 0.000 0.994 33 I CA -0.761 60.444 61.300 -0.159 0.000 1.191 33 I CB 1.982 39.965 38.000 -0.029 0.000 1.343 33 I HN 0.199 nan 8.210 nan 0.000 0.458 34 V N 7.759 127.509 119.914 -0.274 0.000 2.444 34 V HA 0.489 4.609 4.120 -0.001 0.000 0.294 34 V C -0.196 175.785 176.094 -0.188 0.000 1.022 34 V CA -0.387 61.808 62.300 -0.175 0.000 0.850 34 V CB 1.884 33.621 31.823 -0.143 0.000 0.992 34 V HN 0.500 nan 8.190 nan 0.000 0.426 35 I N 5.387 125.910 120.570 -0.078 0.000 2.439 35 I HA 0.538 4.708 4.170 -0.001 0.000 0.285 35 I C -0.034 176.117 176.117 0.057 0.000 1.021 35 I CA -0.437 60.841 61.300 -0.037 0.000 1.091 35 I CB 1.766 39.787 38.000 0.035 0.000 1.242 35 I HN 0.449 nan 8.210 nan 0.000 0.439 36 R N 4.124 124.582 120.500 -0.070 0.000 2.393 36 R HA 0.841 5.181 4.340 -0.001 0.000 0.310 36 R C 0.005 176.047 176.300 -0.429 0.000 0.968 36 R CA -0.530 55.476 56.100 -0.157 0.000 0.867 36 R CB 2.125 32.403 30.300 -0.037 0.000 1.124 36 R HN 0.847 nan 8.270 nan 0.000 0.450 37 G N 0.728 108.931 108.800 -0.993 0.000 2.578 37 G HA2 0.209 4.169 3.960 -0.001 0.000 0.302 37 G HA3 0.209 4.169 3.960 -0.001 0.000 0.302 37 G C -1.901 172.223 174.900 -1.294 0.000 1.243 37 G CA -0.285 44.018 45.100 -1.328 0.000 0.843 37 G HN 0.520 nan 8.290 nan 0.000 0.486 38 H N -0.861 117.669 119.070 -0.900 0.000 3.029 38 H HA 0.454 5.009 4.556 -0.001 0.000 0.358 38 H C -1.445 173.850 175.328 -0.055 0.000 1.129 38 H CA -0.316 55.552 56.048 -0.301 0.000 1.230 38 H CB 2.220 31.886 29.762 -0.160 0.000 1.827 38 H HN 0.382 nan 8.280 nan 0.000 0.530 39 V N 6.996 126.751 119.914 -0.265 0.000 2.432 39 V HA 0.203 4.323 4.120 -0.001 0.000 0.271 39 V C -1.903 174.013 176.094 -0.296 0.000 1.046 39 V CA -1.239 60.908 62.300 -0.255 0.000 0.945 39 V CB 0.756 32.412 31.823 -0.277 0.000 0.992 39 V HN 0.566 nan 8.190 nan 0.000 0.471 40 P HA 0.101 nan 4.420 nan 0.000 0.272 40 P C 0.967 178.216 177.300 -0.086 0.000 1.230 40 P CA -0.148 62.948 63.100 -0.008 0.000 0.788 40 P CB 0.869 32.564 31.700 -0.008 0.000 0.949 41 S N 0.227 115.915 115.700 -0.020 0.000 2.419 41 S HA -0.184 4.286 4.470 -0.001 0.000 0.235 41 S C 0.962 175.528 174.600 -0.057 0.000 1.019 41 S CA 1.491 59.670 58.200 -0.035 0.000 0.982 41 S CB -1.055 62.148 63.200 0.004 0.000 0.789 41 S HN 0.597 nan 8.310 nan 0.000 0.490 42 D N 1.275 121.643 120.400 -0.054 0.000 2.388 42 D HA 0.412 5.052 4.640 -0.001 0.000 0.221 42 D C 0.260 176.523 176.300 -0.061 0.000 1.133 42 D CA -0.086 53.889 54.000 -0.042 0.000 0.831 42 D CB -0.162 40.627 40.800 -0.018 0.000 0.962 42 D HN 0.484 nan 8.370 nan 0.000 0.502 43 A N 0.474 123.211 122.820 -0.138 0.000 2.409 43 A HA 0.279 4.598 4.320 -0.001 0.000 0.267 43 A C 0.603 178.125 177.584 -0.104 0.000 1.127 43 A CA -0.408 51.531 52.037 -0.164 0.000 0.795 43 A CB 0.599 19.390 19.000 -0.348 0.000 1.061 43 A HN -0.013 nan 8.150 nan 0.000 0.502 44 D N 0.851 121.280 120.400 0.048 0.000 2.324 44 D HA 0.105 4.745 4.640 -0.001 0.000 0.212 44 D C 0.643 177.131 176.300 0.314 0.000 0.984 44 D CA 0.971 55.066 54.000 0.158 0.000 0.885 44 D CB 0.302 41.153 40.800 0.084 0.000 0.996 44 D HN 0.818 nan 8.370 nan 0.000 0.505 45 R N -0.575 120.091 120.500 0.276 0.000 2.709 45 R HA 0.471 4.810 4.340 -0.001 0.000 0.270 45 R C -1.439 175.030 176.300 0.282 0.000 1.038 45 R CA -0.935 55.319 56.100 0.257 0.000 0.872 45 R CB 0.705 31.014 30.300 0.015 0.000 1.259 45 R HN -0.048 nan 8.270 nan 0.000 0.473 46 F N -0.756 119.210 119.950 0.028 0.000 2.726 46 F HA 0.645 5.172 4.527 -0.000 0.000 0.324 46 F C -1.786 173.953 175.800 -0.102 0.000 1.140 46 F CA -1.043 56.950 58.000 -0.012 0.000 0.964 46 F CB 1.897 40.894 39.000 -0.004 0.000 1.399 46 F HN 0.764 nan 8.300 nan 0.000 0.491 47 Q N 0.997 120.836 119.800 0.065 0.000 2.340 47 Q HA 0.671 5.010 4.340 -0.001 0.000 0.276 47 Q C -2.342 173.737 176.000 0.130 0.000 1.048 47 Q CA -1.142 54.596 55.803 -0.108 0.000 0.832 47 Q CB 2.606 31.354 28.738 0.016 0.000 1.373 47 Q HN 0.676 nan 8.270 nan 0.000 0.409 48 V N 2.449 122.365 119.914 0.004 0.000 2.347 48 V HA 0.339 4.458 4.120 -0.001 0.000 0.280 48 V C -0.961 175.126 176.094 -0.012 0.000 1.021 48 V CA -0.431 61.897 62.300 0.047 0.000 0.847 48 V CB 1.272 33.091 31.823 -0.007 0.000 0.990 48 V HN 0.734 nan 8.190 nan 0.000 0.444 49 D N 5.108 125.589 120.400 0.134 0.000 2.344 49 D HA 0.457 5.097 4.640 -0.001 0.000 0.239 49 D C -0.317 176.071 176.300 0.147 0.000 1.064 49 D CA -0.228 53.874 54.000 0.170 0.000 0.829 49 D CB 2.324 43.338 40.800 0.357 0.000 1.129 49 D HN 0.338 nan 8.370 nan 0.000 0.506 50 L N 2.554 123.846 121.223 0.115 0.000 2.278 50 L HA 0.298 4.638 4.340 -0.001 0.000 0.287 50 L C 0.499 177.477 176.870 0.181 0.000 1.072 50 L CA -0.345 54.597 54.840 0.170 0.000 0.819 50 L CB 0.389 42.567 42.059 0.199 0.000 1.176 50 L HN 0.112 nan 8.230 nan 0.000 0.435 51 Q N 2.134 122.028 119.800 0.157 0.000 2.399 51 Q HA 0.335 4.674 4.340 -0.001 0.000 0.276 51 Q C -0.680 175.378 176.000 0.096 0.000 1.098 51 Q CA -0.985 54.891 55.803 0.121 0.000 0.827 51 Q CB 2.287 31.091 28.738 0.110 0.000 1.386 51 Q HN 0.361 nan 8.270 nan 0.000 0.443 52 N N 0.711 119.451 118.700 0.068 0.000 2.558 52 N HA 0.359 5.099 4.740 -0.001 0.000 0.233 52 N C -0.177 175.349 175.510 0.027 0.000 1.038 52 N CA 1.228 54.306 53.050 0.046 0.000 0.934 52 N CB 0.195 38.704 38.487 0.037 0.000 1.175 52 N HN 0.814 nan 8.380 nan 0.000 0.512 53 G N 1.933 110.749 108.800 0.025 0.000 2.741 53 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.222 53 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.222 53 G C -0.035 174.876 174.900 0.018 0.000 1.364 53 G CA 0.043 45.151 45.100 0.013 0.000 0.866 53 G HN 1.210 nan 8.290 nan 0.000 0.555 54 S N -1.795 113.910 115.700 0.008 0.000 3.021 54 S HA 0.609 5.078 4.470 -0.001 0.000 0.252 54 S C 0.363 174.968 174.600 0.008 0.000 0.996 54 S CA 1.049 59.257 58.200 0.014 0.000 1.084 54 S CB 0.620 63.817 63.200 -0.004 0.000 1.021 54 S HN 1.956 nan 8.310 nan 0.000 0.566 55 S N 0.599 116.298 115.700 -0.001 0.000 2.549 55 S HA 0.393 4.863 4.470 -0.001 0.000 0.279 55 S C 1.037 175.630 174.600 -0.013 0.000 1.321 55 S CA -0.398 57.797 58.200 -0.009 0.000 1.054 55 S CB 0.824 64.015 63.200 -0.016 0.000 0.899 55 S HN 0.335 nan 8.310 nan 0.000 0.497 56 V N 3.818 123.724 119.914 -0.013 0.000 3.125 56 V HA 0.307 4.427 4.120 -0.001 0.000 0.249 56 V C 0.498 176.574 176.094 -0.030 0.000 1.113 56 V CA 0.752 63.041 62.300 -0.020 0.000 1.106 56 V CB -0.236 31.583 31.823 -0.007 0.000 0.768 56 V HN 0.821 nan 8.190 nan 0.000 0.468 57 K N 2.214 122.598 120.400 -0.025 0.000 2.716 57 K HA 0.418 4.738 4.320 -0.001 0.000 0.249 57 K C -2.862 173.722 176.600 -0.025 0.000 1.004 57 K CA -1.298 54.972 56.287 -0.028 0.000 0.968 57 K CB 1.290 33.778 32.500 -0.021 0.000 1.214 57 K HN 0.063 nan 8.250 nan 0.000 0.476 58 P HA 0.142 nan 4.420 nan 0.000 0.272 58 P C -0.879 176.390 177.300 -0.052 0.000 1.223 58 P CA -0.475 62.599 63.100 -0.043 0.000 0.784 58 P CB 0.749 32.423 31.700 -0.044 0.000 0.923 59 R N 1.286 121.742 120.500 -0.073 0.000 2.370 59 R HA 0.371 4.710 4.340 -0.001 0.000 0.309 59 R C 0.148 176.394 176.300 -0.091 0.000 1.059 59 R CA -0.367 55.680 56.100 -0.088 0.000 0.981 59 R CB 0.008 30.233 30.300 -0.125 0.000 0.972 59 R HN 0.648 nan 8.270 nan 0.000 0.437 60 A N 4.704 127.487 122.820 -0.062 0.000 2.603 60 A HA -0.076 4.243 4.320 -0.001 0.000 0.235 60 A C -0.353 177.185 177.584 -0.075 0.000 1.035 60 A CA 0.236 52.246 52.037 -0.045 0.000 0.755 60 A CB 0.013 19.009 19.000 -0.008 0.000 0.954 60 A HN 0.781 nan 8.150 nan 0.000 0.511 61 D N 0.874 121.238 120.400 -0.060 0.000 2.443 61 D HA 0.294 4.933 4.640 -0.001 0.000 0.239 61 D C -0.190 176.093 176.300 -0.030 0.000 1.136 61 D CA 0.403 54.359 54.000 -0.073 0.000 0.879 61 D CB 0.928 41.711 40.800 -0.030 0.000 1.195 61 D HN 0.173 nan 8.370 nan 0.000 0.443 62 V N 2.835 122.716 119.914 -0.055 0.000 2.294 62 V HA 0.276 4.395 4.120 -0.001 0.000 0.272 62 V C 1.276 177.458 176.094 0.146 0.000 1.027 62 V CA -0.516 61.813 62.300 0.049 0.000 0.823 62 V CB 0.908 32.752 31.823 0.036 0.000 1.030 62 V HN 0.688 nan 8.190 nan 0.000 0.457 63 A N 4.657 127.602 122.820 0.210 0.000 1.902 63 A HA -0.040 4.280 4.320 -0.001 0.000 0.217 63 A C 0.730 178.590 177.584 0.460 0.000 1.181 63 A CA 1.727 53.960 52.037 0.326 0.000 0.623 63 A CB -0.084 19.131 19.000 0.358 0.000 0.818 63 A HN 0.674 nan 8.150 nan 0.000 0.443 64 F N -0.383 119.635 119.950 0.113 0.000 2.612 64 F HA 0.512 5.039 4.527 -0.000 0.000 0.332 64 F C -0.940 174.844 175.800 -0.026 0.000 1.167 64 F CA -1.842 56.092 58.000 -0.110 0.000 0.970 64 F CB 1.036 39.703 39.000 -0.554 0.000 1.234 64 F HN 0.225 nan 8.300 nan 0.000 0.453 65 H N 6.535 125.409 119.070 -0.328 0.000 2.597 65 H HA 0.383 4.939 4.556 -0.001 0.000 0.303 65 H C -1.768 173.153 175.328 -0.679 0.000 1.057 65 H CA -0.578 55.275 56.048 -0.324 0.000 1.261 65 H CB 0.642 30.428 29.762 0.040 0.000 1.397 65 H HN 0.494 nan 8.280 nan 0.000 0.461 66 F N 6.042 125.294 119.950 -1.163 0.000 2.347 66 F HA 0.313 4.839 4.527 -0.001 0.000 0.366 66 F C -0.776 174.437 175.800 -0.979 0.000 1.107 66 F CA -0.525 56.830 58.000 -1.075 0.000 1.058 66 F CB 0.502 38.891 39.000 -1.019 0.000 1.236 66 F HN 0.652 nan 8.300 nan 0.000 0.456 67 N N 7.950 125.878 118.700 -1.287 0.000 2.746 67 N HA 0.353 5.092 4.740 -0.001 0.000 0.250 67 N C -2.993 171.863 175.510 -1.091 0.000 1.146 67 N CA -1.839 50.533 53.050 -1.130 0.000 0.828 67 N CB 1.262 39.110 38.487 -1.066 0.000 1.158 67 N HN 0.206 nan 8.380 nan 0.000 0.519 68 P HA 0.111 nan 4.420 nan 0.000 0.268 68 P C -0.952 175.749 177.300 -0.998 0.000 1.204 68 P CA 0.269 62.609 63.100 -1.267 0.000 0.768 68 P CB 0.644 31.311 31.700 -1.721 0.000 0.842 69 R N 2.248 122.192 120.500 -0.928 0.000 2.628 69 R HA 0.430 4.770 4.340 -0.001 0.000 0.288 69 R C -0.150 175.752 176.300 -0.663 0.000 0.980 69 R CA -0.462 55.276 56.100 -0.602 0.000 0.891 69 R CB 1.154 31.236 30.300 -0.363 0.000 1.188 69 R HN 0.402 nan 8.270 nan 0.000 0.450 70 F N 0.867 120.766 119.950 -0.084 0.000 2.704 70 F HA 0.151 4.678 4.527 -0.000 0.000 0.304 70 F C 1.016 176.807 175.800 -0.015 0.000 1.094 70 F CA -0.391 57.590 58.000 -0.031 0.000 1.275 70 F CB 0.370 39.366 39.000 -0.007 0.000 1.073 70 F HN 0.264 nan 8.300 nan 0.000 0.586 71 K N 1.902 122.360 120.400 0.097 0.000 2.485 71 K HA 0.160 4.480 4.320 -0.001 0.000 0.277 71 K C 0.638 177.265 176.600 0.045 0.000 0.990 71 K CA -0.191 56.134 56.287 0.063 0.000 0.994 71 K CB 0.829 33.346 32.500 0.030 0.000 0.906 71 K HN 0.225 nan 8.250 nan 0.000 0.488 72 R N 0.879 121.407 120.500 0.045 0.000 3.772 72 R HA -0.325 4.014 4.340 -0.001 0.000 0.480 72 R C 1.361 177.687 176.300 0.044 0.000 0.241 72 R CA 1.577 57.698 56.100 0.036 0.000 1.508 72 R CB -1.936 28.377 30.300 0.022 0.000 0.956 72 R HN 0.877 nan 8.270 nan 0.000 0.583 73 A N 1.485 124.325 122.820 0.035 0.000 2.206 73 A HA 0.342 4.662 4.320 -0.001 0.000 0.211 73 A C 1.056 178.661 177.584 0.036 0.000 1.158 73 A CA 1.615 53.675 52.037 0.039 0.000 0.761 73 A CB -0.489 18.529 19.000 0.029 0.000 0.801 73 A HN 1.363 nan 8.150 nan 0.000 0.473 74 G N -1.919 106.889 108.800 0.015 0.000 2.829 74 G HA2 0.102 4.062 3.960 -0.001 0.000 0.628 74 G HA3 0.102 4.062 3.960 -0.001 0.000 0.628 74 G C -0.062 174.790 174.900 -0.080 0.000 1.412 74 G CA -0.336 44.721 45.100 -0.072 0.000 0.864 74 G HN 2.364 nan 8.290 nan 0.000 0.544 75 C N -1.771 117.384 119.300 -0.242 0.000 3.216 75 C HA 0.743 5.203 4.460 -0.001 0.000 0.346 75 C C -0.615 174.102 174.990 -0.456 0.000 1.384 75 C CA -1.036 57.798 59.018 -0.307 0.000 1.208 75 C CB 0.634 28.141 27.740 -0.387 0.000 1.483 75 C HN 1.365 nan 8.230 nan 0.000 0.453 76 I N 1.612 121.890 120.570 -0.486 0.000 2.436 76 I HA 0.582 4.751 4.170 -0.001 0.000 0.289 76 I C -0.509 175.268 176.117 -0.567 0.000 1.010 76 I CA -0.664 60.263 61.300 -0.622 0.000 1.098 76 I CB 1.839 39.457 38.000 -0.636 0.000 1.266 76 I HN 0.573 nan 8.210 nan 0.000 0.434 77 V N 5.443 124.997 119.914 -0.600 0.000 2.394 77 V HA 0.353 4.473 4.120 -0.001 0.000 0.282 77 V C -0.243 175.575 176.094 -0.460 0.000 1.031 77 V CA -0.354 61.676 62.300 -0.450 0.000 0.881 77 V CB 1.442 33.029 31.823 -0.392 0.000 0.982 77 V HN 0.821 nan 8.190 nan 0.000 0.451 78 C N 4.933 124.094 119.300 -0.232 0.000 2.456 78 C HA 0.701 5.160 4.460 -0.001 0.000 0.325 78 C C 0.294 175.357 174.990 0.121 0.000 1.217 78 C CA -0.680 58.253 59.018 -0.142 0.000 1.687 78 C CB 0.769 28.527 27.740 0.031 0.000 2.270 78 C HN 1.060 nan 8.230 nan 0.000 0.499 79 N N -0.603 118.192 118.700 0.159 0.000 3.308 79 N HA 0.539 5.279 4.740 -0.001 0.000 0.276 79 N C -1.732 174.105 175.510 0.546 0.000 1.533 79 N CA -0.366 52.940 53.050 0.426 0.000 0.878 79 N CB 1.901 40.568 38.487 0.300 0.000 1.566 79 N HN 0.652 nan 8.380 nan 0.000 0.546 80 T N 1.082 115.998 114.554 0.604 0.000 2.886 80 T HA 0.456 4.806 4.350 -0.001 0.000 0.292 80 T C -1.506 173.311 174.700 0.195 0.000 1.012 80 T CA -0.383 61.979 62.100 0.436 0.000 0.982 80 T CB 1.444 70.554 68.868 0.404 0.000 1.018 80 T HN 0.319 nan 8.240 nan 0.000 0.451 81 L N 4.305 125.415 121.223 -0.187 0.000 2.276 81 L HA 0.683 5.023 4.340 -0.001 0.000 0.286 81 L C -1.349 175.347 176.870 -0.290 0.000 1.024 81 L CA -0.294 54.163 54.840 -0.639 0.000 0.826 81 L CB 0.235 41.573 42.059 -1.201 0.000 1.211 81 L HN 0.615 nan 8.230 nan 0.000 0.422 82 I N 5.321 125.764 120.570 -0.212 0.000 2.436 82 I HA 0.377 4.547 4.170 -0.001 0.000 0.289 82 I C -0.131 175.908 176.117 -0.129 0.000 1.010 82 I CA -0.752 60.480 61.300 -0.114 0.000 1.098 82 I CB 1.424 39.402 38.000 -0.036 0.000 1.266 82 I HN 0.600 nan 8.210 nan 0.000 0.434 83 N N 5.818 124.451 118.700 -0.111 0.000 2.714 83 N HA -0.224 4.516 4.740 -0.001 0.000 0.252 83 N C -0.051 175.378 175.510 -0.136 0.000 1.014 83 N CA 1.330 54.320 53.050 -0.100 0.000 0.735 83 N CB -0.889 37.560 38.487 -0.064 0.000 0.924 83 N HN 0.845 nan 8.380 nan 0.000 0.540 84 E N -3.799 116.277 120.200 -0.206 0.000 2.971 84 E HA -0.277 4.072 4.350 -0.001 0.000 0.278 84 E C -0.399 176.035 176.600 -0.277 0.000 1.009 84 E CA 1.075 57.324 56.400 -0.252 0.000 0.862 84 E CB -0.717 28.890 29.700 -0.155 0.000 1.436 84 E HN 0.386 nan 8.360 nan 0.000 0.434 85 K N 0.038 120.268 120.400 -0.283 0.000 2.345 85 K HA 0.411 4.731 4.320 -0.001 0.000 0.255 85 K C -0.965 175.480 176.600 -0.258 0.000 0.934 85 K CA -0.356 55.812 56.287 -0.199 0.000 0.801 85 K CB 0.780 33.236 32.500 -0.074 0.000 1.137 85 K HN 0.050 nan 8.250 nan 0.000 0.424 86 W N 1.452 122.737 121.300 -0.024 0.000 2.261 86 W HA 0.420 5.079 4.660 -0.001 0.000 0.323 86 W C 1.209 177.737 176.519 0.015 0.000 1.243 86 W CA -0.190 57.146 57.345 -0.016 0.000 1.210 86 W CB 0.992 30.428 29.460 -0.040 0.000 1.149 86 W HN 0.715 nan 8.180 nan 0.000 0.562 87 G N 1.475 110.470 108.800 0.326 0.000 2.641 87 G HA2 0.403 4.363 3.960 -0.001 0.000 0.239 87 G HA3 0.403 4.363 3.960 -0.001 0.000 0.239 87 G C -0.831 174.188 174.900 0.198 0.000 1.402 87 G CA -1.046 44.183 45.100 0.214 0.000 1.046 87 G HN 0.344 nan 8.290 nan 0.000 0.565 88 R N 0.756 121.347 120.500 0.151 0.000 2.522 88 R HA 0.220 4.560 4.340 -0.001 0.000 0.284 88 R C 0.233 176.618 176.300 0.142 0.000 1.032 88 R CA 0.300 56.469 56.100 0.116 0.000 1.049 88 R CB 0.251 30.599 30.300 0.081 0.000 0.956 88 R HN 0.482 nan 8.270 nan 0.000 0.422 89 E N 2.451 122.706 120.200 0.092 0.000 2.313 89 E HA 0.054 4.404 4.350 -0.001 0.000 0.276 89 E C -0.595 176.048 176.600 0.071 0.000 1.031 89 E CA -0.078 56.362 56.400 0.068 0.000 0.857 89 E CB 1.028 30.717 29.700 -0.018 0.000 1.040 89 E HN 0.445 nan 8.360 nan 0.000 0.408 90 E N 3.093 123.356 120.200 0.105 0.000 2.145 90 E HA 0.309 4.658 4.350 -0.001 0.000 0.262 90 E C -0.625 175.958 176.600 -0.028 0.000 0.883 90 E CA -0.267 56.181 56.400 0.080 0.000 0.748 90 E CB 1.179 30.989 29.700 0.183 0.000 1.140 90 E HN 0.328 nan 8.360 nan 0.000 0.417 91 I N 2.505 123.002 120.570 -0.121 0.000 2.321 91 I HA 0.194 4.363 4.170 -0.001 0.000 0.291 91 I C -0.017 175.869 176.117 -0.386 0.000 0.998 91 I CA -0.455 60.639 61.300 -0.343 0.000 1.227 91 I CB 1.533 39.237 38.000 -0.494 0.000 1.368 91 I HN 0.302 nan 8.210 nan 0.000 0.466 92 T N 5.815 120.142 114.554 -0.379 0.000 2.749 92 T HA 0.268 4.617 4.350 -0.001 0.000 0.287 92 T C 0.386 174.875 174.700 -0.351 0.000 0.970 92 T CA -0.083 61.866 62.100 -0.252 0.000 0.980 92 T CB 0.691 69.485 68.868 -0.124 0.000 0.924 92 T HN 0.335 nan 8.240 nan 0.000 0.456 93 Y N 0.652 120.920 120.300 -0.054 0.000 2.503 93 Y HA 0.134 4.684 4.550 -0.001 0.000 0.278 93 Y C 1.591 177.461 175.900 -0.050 0.000 1.111 93 Y CA -0.229 57.835 58.100 -0.060 0.000 1.270 93 Y CB 0.337 38.770 38.460 -0.044 0.000 1.063 93 Y HN 0.486 nan 8.280 nan 0.000 0.548 94 D N 1.046 121.502 120.400 0.093 0.000 2.455 94 D HA -0.013 4.627 4.640 -0.001 0.000 0.234 94 D C -0.427 175.871 176.300 -0.003 0.000 1.224 94 D CA 0.411 54.439 54.000 0.046 0.000 0.999 94 D CB 0.022 40.847 40.800 0.043 0.000 1.072 94 D HN -0.046 nan 8.370 nan 0.000 0.514 95 T N 3.585 118.133 114.554 -0.010 0.000 2.767 95 T HA 0.383 4.732 4.350 -0.001 0.000 0.284 95 T C -1.404 173.267 174.700 -0.047 0.000 0.973 95 T CA -1.612 60.465 62.100 -0.037 0.000 0.996 95 T CB 1.423 70.261 68.868 -0.050 0.000 0.927 95 T HN 0.242 nan 8.240 nan 0.000 0.456 96 P HA 0.178 nan 4.420 nan 0.000 0.240 96 P C -0.063 177.135 177.300 -0.170 0.000 1.190 96 P CA -0.001 62.981 63.100 -0.196 0.000 0.781 96 P CB 0.084 31.592 31.700 -0.321 0.000 0.931 97 F N 1.314 121.284 119.950 0.034 0.000 2.443 97 F HA 0.337 4.864 4.527 -0.001 0.000 0.353 97 F C 1.089 177.048 175.800 0.265 0.000 1.101 97 F CA 0.233 58.328 58.000 0.158 0.000 1.226 97 F CB 0.556 39.623 39.000 0.111 0.000 1.140 97 F HN -0.322 nan 8.300 nan 0.000 0.557 98 K N 2.060 122.760 120.400 0.500 0.000 2.502 98 K HA 0.440 4.759 4.320 -0.001 0.000 0.257 98 K C -0.781 175.922 176.600 0.171 0.000 0.938 98 K CA -1.069 55.428 56.287 0.350 0.000 0.819 98 K CB 2.081 34.688 32.500 0.179 0.000 1.333 98 K HN 0.465 nan 8.250 nan 0.000 0.434 99 R N 1.938 122.448 120.500 0.016 0.000 2.640 99 R HA -0.052 4.288 4.340 -0.001 0.000 0.270 99 R C -0.301 175.939 176.300 -0.101 0.000 1.024 99 R CA 0.656 56.647 56.100 -0.181 0.000 1.085 99 R CB 0.000 30.209 30.300 -0.151 0.000 0.963 99 R HN 0.781 nan 8.270 nan 0.000 0.426 100 E N -0.855 119.239 120.200 -0.178 0.000 3.496 100 E HA -0.265 4.085 4.350 -0.001 0.000 0.300 100 E C -0.623 175.920 176.600 -0.094 0.000 0.877 100 E CA 1.072 57.429 56.400 -0.072 0.000 1.050 100 E CB -0.676 29.060 29.700 0.060 0.000 1.532 100 E HN 0.516 nan 8.360 nan 0.000 0.447 101 K N 0.681 120.938 120.400 -0.240 0.000 2.203 101 K HA 0.486 4.806 4.320 -0.001 0.000 0.251 101 K C -0.182 176.364 176.600 -0.090 0.000 0.944 101 K CA -0.483 55.772 56.287 -0.054 0.000 0.829 101 K CB 1.731 34.273 32.500 0.070 0.000 1.125 101 K HN -0.120 nan 8.250 nan 0.000 0.430 102 S N 1.618 117.412 115.700 0.156 0.000 2.603 102 S HA 0.461 4.930 4.470 -0.001 0.000 0.268 102 S C -0.603 174.102 174.600 0.174 0.000 1.317 102 S CA -0.501 57.793 58.200 0.156 0.000 1.012 102 S CB 0.159 63.457 63.200 0.163 0.000 0.926 102 S HN 0.461 nan 8.310 nan 0.000 0.539 103 F N -0.826 119.210 119.950 0.143 0.000 2.645 103 F HA 0.715 5.241 4.527 -0.000 0.000 0.310 103 F C -0.867 175.000 175.800 0.110 0.000 1.102 103 F CA -1.113 56.964 58.000 0.128 0.000 0.952 103 F CB 1.357 40.527 39.000 0.283 0.000 1.326 103 F HN 0.507 nan 8.300 nan 0.000 0.456 104 E N 2.492 122.899 120.200 0.344 0.000 2.218 104 E HA 0.584 4.934 4.350 -0.001 0.000 0.263 104 E C -1.745 175.031 176.600 0.292 0.000 0.879 104 E CA -0.716 55.840 56.400 0.260 0.000 0.762 104 E CB 1.789 31.549 29.700 0.101 0.000 1.166 104 E HN 0.764 nan 8.360 nan 0.000 0.415 105 I N 4.218 124.972 120.570 0.307 0.000 2.354 105 I HA 0.258 4.428 4.170 -0.001 0.000 0.292 105 I C -0.611 175.513 176.117 0.011 0.000 0.989 105 I CA -0.919 60.457 61.300 0.127 0.000 1.188 105 I CB 1.775 39.822 38.000 0.077 0.000 1.342 105 I HN 0.265 nan 8.210 nan 0.000 0.457 106 V N 7.679 127.579 119.914 -0.024 0.000 2.334 106 V HA 0.399 4.518 4.120 -0.001 0.000 0.281 106 V C 0.136 176.201 176.094 -0.048 0.000 1.016 106 V CA -0.444 61.834 62.300 -0.036 0.000 0.832 106 V CB 1.363 33.180 31.823 -0.011 0.000 0.999 106 V HN 0.478 nan 8.190 nan 0.000 0.439 107 I N 5.796 126.338 120.570 -0.046 0.000 2.304 107 I HA 0.418 4.588 4.170 -0.001 0.000 0.291 107 I C 0.013 176.183 176.117 0.088 0.000 1.018 107 I CA -0.019 61.291 61.300 0.016 0.000 1.260 107 I CB 1.215 39.227 38.000 0.020 0.000 1.390 107 I HN 0.542 nan 8.210 nan 0.000 0.475 108 M N 7.443 127.117 119.600 0.123 0.000 2.149 108 M HA 0.403 4.883 4.480 -0.001 0.000 0.342 108 M C -1.182 175.232 176.300 0.190 0.000 1.068 108 M CA -0.693 54.683 55.300 0.127 0.000 0.991 108 M CB 1.368 34.018 32.600 0.084 0.000 1.596 108 M HN 0.272 nan 8.290 nan 0.000 0.439 109 V N 6.974 127.008 119.914 0.201 0.000 2.389 109 V HA 0.278 4.397 4.120 -0.001 0.000 0.264 109 V C 0.277 176.414 176.094 0.072 0.000 1.049 109 V CA -0.303 62.097 62.300 0.167 0.000 0.932 109 V CB 0.170 32.124 31.823 0.218 0.000 1.011 109 V HN 0.837 nan 8.190 nan 0.000 0.475 110 L N 3.559 124.793 121.223 0.018 0.000 2.544 110 L HA 0.479 4.819 4.340 -0.001 0.000 0.256 110 L C 1.667 178.580 176.870 0.073 0.000 1.097 110 L CA -0.717 54.135 54.840 0.021 0.000 0.812 110 L CB 0.714 42.762 42.059 -0.017 0.000 1.440 110 L HN 0.481 nan 8.230 nan 0.000 0.496 111 K N -0.263 120.162 120.400 0.042 0.000 2.097 111 K HA -0.121 4.199 4.320 -0.001 0.000 0.205 111 K C 0.757 177.436 176.600 0.132 0.000 1.050 111 K CA 1.585 57.901 56.287 0.049 0.000 0.938 111 K CB 0.230 32.740 32.500 0.017 0.000 0.718 111 K HN 0.556 nan 8.250 nan 0.000 0.442 112 D N -0.176 120.259 120.400 0.059 0.000 2.449 112 D HA 0.042 4.681 4.640 -0.001 0.000 0.210 112 D C -0.276 175.825 176.300 -0.333 0.000 1.094 112 D CA 0.400 54.409 54.000 0.015 0.000 0.846 112 D CB 0.703 41.483 40.800 -0.034 0.000 1.003 112 D HN 0.320 nan 8.370 nan 0.000 0.504 113 K N -0.855 119.172 120.400 -0.620 0.000 2.548 113 K HA 0.384 4.703 4.320 -0.001 0.000 0.282 113 K C -1.374 174.730 176.600 -0.827 0.000 1.006 113 K CA -0.756 55.029 56.287 -0.837 0.000 0.892 113 K CB 0.935 33.242 32.500 -0.321 0.000 1.499 113 K HN -0.333 nan 8.250 nan 0.000 0.433 114 F N 1.077 120.767 119.950 -0.433 0.000 2.385 114 F HA 0.317 4.844 4.527 0.000 0.000 0.336 114 F C 0.355 176.080 175.800 -0.125 0.000 1.100 114 F CA -0.270 57.573 58.000 -0.262 0.000 1.116 114 F CB 1.831 40.498 39.000 -0.555 0.000 1.166 114 F HN 0.487 nan 8.300 nan 0.000 0.511 115 Q N 2.824 122.715 119.800 0.152 0.000 2.341 115 Q HA 0.608 4.948 4.340 -0.001 0.000 0.268 115 Q C -1.915 174.163 176.000 0.129 0.000 1.013 115 Q CA -0.547 55.351 55.803 0.158 0.000 0.798 115 Q CB 1.612 30.434 28.738 0.140 0.000 1.253 115 Q HN 0.573 nan 8.270 nan 0.000 0.457 116 V N 2.589 122.549 119.914 0.076 0.000 2.448 116 V HA 0.795 4.915 4.120 -0.001 0.000 0.295 116 V C -0.443 175.596 176.094 -0.092 0.000 1.025 116 V CA -0.700 61.595 62.300 -0.007 0.000 0.859 116 V CB 1.363 33.184 31.823 -0.003 0.000 0.988 116 V HN 0.839 nan 8.190 nan 0.000 0.431 117 A N 4.600 127.391 122.820 -0.049 0.000 2.330 117 A HA 0.900 5.220 4.320 -0.001 0.000 0.327 117 A C -0.860 176.702 177.584 -0.037 0.000 1.155 117 A CA -0.571 51.440 52.037 -0.044 0.000 0.803 117 A CB 1.639 20.651 19.000 0.021 0.000 1.208 117 A HN 0.685 nan 8.150 nan 0.000 0.477 118 V N 2.911 122.792 119.914 -0.055 0.000 2.487 118 V HA 0.343 4.462 4.120 -0.001 0.000 0.298 118 V C -0.312 175.741 176.094 -0.068 0.000 1.028 118 V CA -0.827 61.427 62.300 -0.077 0.000 0.860 118 V CB 1.271 32.952 31.823 -0.236 0.000 0.991 118 V HN 0.977 nan 8.190 nan 0.000 0.427 119 N N 3.685 122.376 118.700 -0.014 0.000 2.725 119 N HA -0.195 4.544 4.740 -0.001 0.000 0.251 119 N C 1.073 176.583 175.510 0.001 0.000 1.031 119 N CA 1.539 54.591 53.050 0.002 0.000 0.720 119 N CB -1.113 37.363 38.487 -0.018 0.000 0.930 119 N HN 1.634 nan 8.380 nan 0.000 0.543 120 G N -1.130 107.675 108.800 0.010 0.000 2.143 120 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.248 120 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.248 120 G C -0.078 174.834 174.900 0.020 0.000 0.991 120 G CA 0.866 45.976 45.100 0.016 0.000 0.689 120 G HN 0.786 nan 8.290 nan 0.000 0.522 121 K N -0.064 120.346 120.400 0.016 0.000 2.513 121 K HA 0.421 4.740 4.320 -0.001 0.000 0.251 121 K C -0.054 176.571 176.600 0.041 0.000 0.939 121 K CA -0.991 55.316 56.287 0.033 0.000 0.793 121 K CB 0.966 33.473 32.500 0.012 0.000 1.241 121 K HN 0.212 nan 8.250 nan 0.000 0.431 122 H N 2.914 121.991 119.070 0.012 0.000 3.001 122 H HA 0.020 4.576 4.556 -0.001 0.000 0.334 122 H C -0.493 174.853 175.328 0.030 0.000 1.034 122 H CA 1.387 57.449 56.048 0.024 0.000 1.420 122 H CB 1.105 30.881 29.762 0.024 0.000 1.405 122 H HN 0.777 nan 8.280 nan 0.000 0.593 123 T N 5.448 119.608 114.554 -0.657 0.000 3.138 123 T HA 0.144 4.494 4.350 -0.001 0.000 0.245 123 T C -0.268 174.226 174.700 -0.343 0.000 0.982 123 T CA 0.682 62.586 62.100 -0.326 0.000 1.134 123 T CB 0.376 69.171 68.868 -0.122 0.000 1.032 123 T HN 0.570 nan 8.240 nan 0.000 0.442 124 L N -1.071 119.876 121.223 -0.459 0.000 2.838 124 L HA 0.754 5.093 4.340 -0.001 0.000 0.266 124 L C -2.001 174.932 176.870 0.105 0.000 1.040 124 L CA -1.246 53.564 54.840 -0.049 0.000 0.906 124 L CB 1.190 43.312 42.059 0.105 0.000 1.501 124 L HN -0.071 nan 8.230 nan 0.000 0.407 125 L N 0.713 122.067 121.223 0.218 0.000 2.341 125 L HA 0.660 5.000 4.340 -0.001 0.000 0.267 125 L C -1.624 175.381 176.870 0.224 0.000 1.009 125 L CA -0.692 54.269 54.840 0.203 0.000 0.819 125 L CB 2.247 44.398 42.059 0.153 0.000 1.323 125 L HN 0.759 nan 8.230 nan 0.000 0.425 126 Y N 0.626 120.928 120.300 0.003 0.000 2.301 126 Y HA 0.523 5.073 4.550 0.000 0.000 0.325 126 Y C 0.285 176.117 175.900 -0.114 0.000 1.103 126 Y CA -0.755 57.344 58.100 -0.002 0.000 1.182 126 Y CB 1.657 40.117 38.460 -0.001 0.000 1.139 126 Y HN 0.596 nan 8.280 nan 0.000 0.443 127 G N 4.568 113.147 108.800 -0.369 0.000 2.398 127 G HA2 0.097 4.056 3.960 -0.001 0.000 0.246 127 G HA3 0.097 4.056 3.960 -0.001 0.000 0.246 127 G C -0.475 174.259 174.900 -0.277 0.000 1.289 127 G CA -0.307 44.589 45.100 -0.341 0.000 0.869 127 G HN 0.710 nan 8.290 nan 0.000 0.543 128 H N 1.268 120.276 119.070 -0.102 0.000 2.897 128 H HA 0.108 4.663 4.556 -0.001 0.000 0.347 128 H C 1.083 176.428 175.328 0.027 0.000 1.068 128 H CA 0.483 56.522 56.048 -0.016 0.000 1.426 128 H CB 1.395 31.091 29.762 -0.108 0.000 1.410 128 H HN 0.628 nan 8.280 nan 0.000 0.597 129 R N 1.796 122.455 120.500 0.265 0.000 2.243 129 R HA 0.299 4.639 4.340 -0.001 0.000 0.193 129 R C 0.364 176.758 176.300 0.158 0.000 0.933 129 R CA 0.106 56.312 56.100 0.176 0.000 1.105 129 R CB 0.829 31.250 30.300 0.203 0.000 1.169 129 R HN 0.399 nan 8.270 nan 0.000 0.599 130 I N 1.490 122.180 120.570 0.201 0.000 2.385 130 I HA 0.224 4.394 4.170 -0.001 0.000 0.294 130 I C 0.635 176.804 176.117 0.087 0.000 0.988 130 I CA -0.696 60.685 61.300 0.135 0.000 1.265 130 I CB 1.603 39.692 38.000 0.148 0.000 1.388 130 I HN 0.125 nan 8.210 nan 0.000 0.480 131 G N 6.747 115.559 108.800 0.019 0.000 2.225 131 G HA2 0.076 4.035 3.960 -0.001 0.000 0.245 131 G HA3 0.076 4.035 3.960 -0.001 0.000 0.245 131 G C -1.347 173.492 174.900 -0.100 0.000 1.249 131 G CA -0.711 44.348 45.100 -0.069 0.000 0.919 131 G HN 0.506 nan 8.290 nan 0.000 0.486 132 P HA -0.142 nan 4.420 nan 0.000 0.222 132 P C 1.534 178.806 177.300 -0.046 0.000 1.147 132 P CA 1.050 64.037 63.100 -0.189 0.000 0.790 132 P CB 0.295 31.708 31.700 -0.478 0.000 0.780 133 E N 1.048 121.210 120.200 -0.063 0.000 2.333 133 E HA -0.181 4.169 4.350 -0.001 0.000 0.198 133 E C 1.260 177.862 176.600 0.003 0.000 1.007 133 E CA 1.071 57.458 56.400 -0.021 0.000 0.845 133 E CB -0.650 29.032 29.700 -0.030 0.000 0.766 133 E HN 0.188 nan 8.360 nan 0.000 0.507 134 K N 0.671 121.079 120.400 0.014 0.000 2.486 134 K HA 0.163 4.483 4.320 -0.001 0.000 0.194 134 K C 0.828 177.461 176.600 0.055 0.000 1.033 134 K CA 0.080 56.385 56.287 0.030 0.000 1.004 134 K CB 0.090 32.612 32.500 0.036 0.000 0.798 134 K HN 0.280 nan 8.250 nan 0.000 0.495 135 I N 2.667 123.286 120.570 0.081 0.000 2.371 135 I HA -0.039 4.131 4.170 -0.001 0.000 0.290 135 I C 0.597 176.764 176.117 0.084 0.000 1.028 135 I CA 0.019 61.387 61.300 0.113 0.000 1.345 135 I CB 0.850 38.963 38.000 0.188 0.000 1.407 135 I HN 0.055 nan 8.210 nan 0.000 0.501 136 D N 1.797 122.238 120.400 0.068 0.000 2.516 136 D HA 0.077 4.717 4.640 -0.001 0.000 0.241 136 D C -0.061 176.265 176.300 0.042 0.000 1.246 136 D CA -0.029 53.994 54.000 0.039 0.000 0.808 136 D CB 0.544 41.348 40.800 0.008 0.000 1.147 136 D HN 0.288 nan 8.370 nan 0.000 0.527 137 T N 1.014 115.613 114.554 0.075 0.000 2.881 137 T HA 0.494 4.844 4.350 -0.001 0.000 0.290 137 T C -1.329 173.448 174.700 0.128 0.000 1.000 137 T CA -0.642 61.501 62.100 0.071 0.000 0.978 137 T CB 2.096 70.990 68.868 0.044 0.000 0.997 137 T HN 0.081 nan 8.240 nan 0.000 0.443 138 L N 3.136 124.455 121.223 0.160 0.000 2.296 138 L HA 0.838 5.177 4.340 -0.001 0.000 0.286 138 L C 0.094 177.061 176.870 0.163 0.000 1.023 138 L CA 0.045 55.026 54.840 0.235 0.000 0.812 138 L CB 0.869 43.171 42.059 0.405 0.000 1.223 138 L HN 0.771 nan 8.230 nan 0.000 0.421 139 G N 6.036 114.918 108.800 0.136 0.000 2.513 139 G HA2 0.671 4.631 3.960 -0.001 0.000 0.317 139 G HA3 0.671 4.631 3.960 -0.001 0.000 0.317 139 G C -1.251 173.573 174.900 -0.127 0.000 1.277 139 G CA -0.459 44.608 45.100 -0.056 0.000 0.955 139 G HN 0.589 nan 8.290 nan 0.000 0.484 140 I N 1.724 122.089 120.570 -0.342 0.000 2.447 140 I HA 0.415 4.585 4.170 -0.001 0.000 0.287 140 I C -1.091 174.784 176.117 -0.402 0.000 1.023 140 I CA -0.723 60.466 61.300 -0.185 0.000 1.083 140 I CB 1.757 39.776 38.000 0.033 0.000 1.245 140 I HN 0.421 nan 8.210 nan 0.000 0.434 141 Y N 3.318 123.731 120.300 0.188 0.000 2.634 141 Y HA 0.851 5.401 4.550 -0.001 0.000 0.340 141 Y C 0.803 176.806 175.900 0.171 0.000 1.058 141 Y CA -0.604 57.588 58.100 0.153 0.000 1.081 141 Y CB 1.625 40.162 38.460 0.128 0.000 1.295 141 Y HN 0.775 nan 8.280 nan 0.000 0.487 142 G N 0.896 109.876 108.800 0.301 0.000 2.615 142 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.218 142 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.218 142 G C -1.172 173.823 174.900 0.159 0.000 1.339 142 G CA -0.968 44.264 45.100 0.221 0.000 0.884 142 G HN 0.551 nan 8.290 nan 0.000 0.559 143 K N 0.126 120.611 120.400 0.141 0.000 2.206 143 K HA 0.563 4.882 4.320 -0.001 0.000 0.268 143 K C -0.554 176.023 176.600 -0.039 0.000 1.111 143 K CA -0.214 56.102 56.287 0.047 0.000 0.955 143 K CB 1.279 33.793 32.500 0.024 0.000 1.406 143 K HN 0.726 nan 8.250 nan 0.000 0.427 144 V N 2.424 122.270 119.914 -0.113 0.000 3.147 144 V HA 0.277 4.397 4.120 -0.001 0.000 0.299 144 V C -1.859 174.121 176.094 -0.191 0.000 1.302 144 V CA -0.933 61.193 62.300 -0.290 0.000 1.015 144 V CB 2.563 33.936 31.823 -0.751 0.000 1.086 144 V HN 0.719 nan 8.190 nan 0.000 0.437 145 N N 5.360 123.935 118.700 -0.208 0.000 2.518 145 N HA 0.454 5.194 4.740 -0.001 0.000 0.254 145 N C -1.232 174.028 175.510 -0.417 0.000 0.979 145 N CA -0.484 52.439 53.050 -0.212 0.000 0.930 145 N CB 0.803 39.219 38.487 -0.118 0.000 1.152 145 N HN 0.511 nan 8.380 nan 0.000 0.505 146 I N 4.102 124.470 120.570 -0.337 0.000 2.315 146 I HA 0.159 4.329 4.170 -0.001 0.000 0.291 146 I C 0.936 176.861 176.117 -0.321 0.000 1.006 146 I CA -0.291 60.781 61.300 -0.379 0.000 1.265 146 I CB 0.703 38.557 38.000 -0.244 0.000 1.387 146 I HN 0.681 nan 8.210 nan 0.000 0.475 147 H N 3.050 122.026 119.070 -0.157 0.000 2.465 147 H HA 0.098 4.654 4.556 -0.001 0.000 0.289 147 H C 0.404 175.693 175.328 -0.064 0.000 1.022 147 H CA 0.338 56.327 56.048 -0.098 0.000 1.340 147 H CB 0.469 30.169 29.762 -0.102 0.000 1.437 147 H HN 0.651 nan 8.280 nan 0.000 0.539 148 S N 0.178 115.852 115.700 -0.045 0.000 2.542 148 S HA 0.447 4.916 4.470 -0.001 0.000 0.276 148 S C -1.292 173.158 174.600 -0.250 0.000 1.148 148 S CA -1.013 57.099 58.200 -0.146 0.000 0.886 148 S CB 1.495 64.651 63.200 -0.074 0.000 1.109 148 S HN 0.142 nan 8.310 nan 0.000 0.458 149 I N 1.933 122.287 120.570 -0.359 0.000 2.418 149 I HA 0.682 4.851 4.170 -0.001 0.000 0.287 149 I C 0.439 176.252 176.117 -0.507 0.000 1.008 149 I CA -0.612 60.427 61.300 -0.436 0.000 1.104 149 I CB 1.948 39.664 38.000 -0.474 0.000 1.264 149 I HN 0.944 nan 8.210 nan 0.000 0.438 150 G N 5.333 113.798 108.800 -0.558 0.000 2.482 150 G HA2 0.788 4.747 3.960 -0.001 0.000 0.317 150 G HA3 0.788 4.747 3.960 -0.001 0.000 0.317 150 G C -1.461 173.046 174.900 -0.655 0.000 1.241 150 G CA -0.350 44.472 45.100 -0.463 0.000 0.967 150 G HN 0.311 nan 8.290 nan 0.000 0.482 151 F N 0.260 120.121 119.950 -0.148 0.000 2.540 151 F HA 0.645 5.172 4.527 -0.001 0.000 0.317 151 F C 0.423 175.974 175.800 -0.414 0.000 1.104 151 F CA -0.862 56.940 58.000 -0.329 0.000 0.913 151 F CB 2.908 41.721 39.000 -0.313 0.000 1.170 151 F HN 0.398 nan 8.300 nan 0.000 0.450 152 S N 3.549 119.029 115.700 -0.367 0.000 2.552 152 S HA 0.771 5.241 4.470 -0.001 0.000 0.314 152 S C -1.019 173.301 174.600 -0.466 0.000 1.099 152 S CA -0.359 57.671 58.200 -0.283 0.000 1.070 152 S CB 0.121 63.250 63.200 -0.119 0.000 0.998 152 S HN 0.399 nan 8.310 nan 0.000 0.474 153 F N 0.000 120.008 119.950 0.096 0.000 2.286 153 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 153 F CA 0.000 58.042 58.000 0.070 0.000 1.383 153 F CB 0.000 39.030 39.000 0.050 0.000 1.145 153 F HN 0.000 nan 8.300 nan 0.000 0.574