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 3pd4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIHSDY IEYEVKDKAL KNPEPISEDM KRGRMEEVLV AFISVEKVDE DATA SEQUENCE KNPEEVSLKA IEEISKVAEQ VKAENVFVYP FAHLSSELAK PSVAMDILNR DATA SEQUENCE VYQGLKERGF NVGKAPFGYY KAFKISCKGH PLAELSRTIV PEE 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 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 R N 2.838 123.376 120.500 0.063 0.000 2.346 2 R HA 0.751 1.273 4.340 -6.363 0.000 0.311 2 R C -1.401 174.951 176.300 0.086 0.000 0.983 2 R CA -0.584 55.558 56.100 0.070 0.000 0.880 2 R CB 1.964 32.311 30.300 0.079 0.000 1.100 2 R HN 0.515 nan 8.270 nan 0.000 0.453 3 V N 4.987 124.944 119.914 0.071 0.000 2.444 3 V HA 0.340 0.642 4.120 -6.363 0.000 0.294 3 V C -0.617 175.521 176.094 0.073 0.000 1.022 3 V CA -0.909 61.437 62.300 0.077 0.000 0.850 3 V CB 1.910 33.762 31.823 0.047 0.000 0.992 3 V HN 0.509 nan 8.190 nan 0.000 0.426 4 L N 6.938 128.225 121.223 0.107 0.000 2.298 4 L HA 0.656 1.178 4.340 -6.363 0.000 0.284 4 L C -0.900 176.050 176.870 0.133 0.000 1.013 4 L CA 0.088 54.984 54.840 0.094 0.000 0.824 4 L CB 1.130 43.216 42.059 0.044 0.000 1.221 4 L HN 0.557 nan 8.230 nan 0.000 0.418 5 L N 6.576 127.844 121.223 0.076 0.000 2.287 5 L HA 0.542 1.064 4.340 -6.363 0.000 0.287 5 L C -0.791 176.119 176.870 0.066 0.000 1.022 5 L CA -0.534 54.339 54.840 0.055 0.000 0.814 5 L CB 1.485 43.551 42.059 0.011 0.000 1.217 5 L HN 0.451 nan 8.230 nan 0.000 0.420 6 I N 2.661 123.279 120.570 0.080 0.000 2.420 6 I HA 0.180 0.532 4.170 -6.363 0.000 0.282 6 I C -0.154 176.015 176.117 0.086 0.000 1.019 6 I CA -0.602 60.746 61.300 0.080 0.000 1.130 6 I CB 1.012 39.080 38.000 0.113 0.000 1.262 6 I HN 0.555 nan 8.210 nan 0.000 0.454 7 H N 5.606 124.660 119.070 -0.027 0.000 3.017 7 H HA 0.362 4.958 4.556 0.066 0.000 0.276 7 H C -0.396 174.892 175.328 -0.067 0.000 1.062 7 H CA -0.056 55.974 56.048 -0.030 0.000 1.486 7 H CB 0.470 30.235 29.762 0.005 0.000 1.507 7 H HN 0.559 nan 8.280 nan 0.000 0.508 8 S N 3.351 118.937 115.700 -0.190 0.000 2.566 8 S HA 0.179 0.831 4.470 -6.363 0.000 0.298 8 S C 0.681 175.091 174.600 -0.317 0.000 1.083 8 S CA -1.013 57.015 58.200 -0.287 0.000 0.978 8 S CB 1.723 64.779 63.200 -0.239 0.000 1.073 8 S HN 0.603 nan 8.310 nan 0.000 0.491 9 D N 0.379 120.575 120.400 -0.340 0.000 2.149 9 D HA -0.005 0.817 4.640 -6.363 0.000 0.198 9 D C 0.175 176.457 176.300 -0.030 0.000 0.990 9 D CA 2.012 55.898 54.000 -0.190 0.000 0.839 9 D CB -0.122 40.587 40.800 -0.153 0.000 0.948 9 D HN 0.756 nan 8.370 nan 0.000 0.460 10 Y N -1.811 118.451 120.300 -0.064 0.000 2.624 10 Y HA 0.574 1.314 4.550 -6.351 0.000 0.334 10 Y C -1.529 174.328 175.900 -0.072 0.000 1.155 10 Y CA -1.655 56.411 58.100 -0.057 0.000 1.046 10 Y CB 0.949 39.385 38.460 -0.041 0.000 1.316 10 Y HN -0.233 nan 8.280 nan 0.000 0.457 11 I N 1.650 122.276 120.570 0.094 0.000 2.582 11 I HA 0.645 0.997 4.170 -6.363 0.000 0.292 11 I C -1.435 174.692 176.117 0.017 0.000 1.066 11 I CA -0.542 60.745 61.300 -0.021 0.000 1.053 11 I CB 2.101 39.876 38.000 -0.375 0.000 1.241 11 I HN 0.874 nan 8.210 nan 0.000 0.421 12 E N 6.402 126.691 120.200 0.149 0.000 2.321 12 E HA 0.459 0.991 4.350 -6.363 0.000 0.278 12 E C -2.160 174.610 176.600 0.285 0.000 0.902 12 E CA -0.599 55.872 56.400 0.119 0.000 0.758 12 E CB 1.886 31.628 29.700 0.070 0.000 1.213 12 E HN 0.550 nan 8.360 nan 0.000 0.426 13 Y N 0.923 121.343 120.300 0.200 0.000 2.609 13 Y HA 0.698 1.427 4.550 -6.368 0.000 0.342 13 Y C -1.434 174.586 175.900 0.199 0.000 1.058 13 Y CA -1.099 57.182 58.100 0.302 0.000 1.055 13 Y CB 1.793 40.506 38.460 0.422 0.000 1.292 13 Y HN 0.484 nan 8.280 nan 0.000 0.476 14 E N 1.914 122.370 120.200 0.426 0.000 2.294 14 E HA 0.450 0.982 4.350 -6.363 0.000 0.272 14 E C -1.907 174.882 176.600 0.315 0.000 0.896 14 E CA -0.812 55.733 56.400 0.242 0.000 0.802 14 E CB 2.256 32.026 29.700 0.117 0.000 1.267 14 E HN 0.736 nan 8.360 nan 0.000 0.406 15 V N 5.266 125.335 119.914 0.259 0.000 2.529 15 V HA 0.037 0.339 4.120 -6.363 0.000 0.292 15 V C 0.692 176.849 176.094 0.104 0.000 1.028 15 V CA 0.690 63.060 62.300 0.117 0.000 1.074 15 V CB 0.707 32.446 31.823 -0.141 0.000 0.958 15 V HN 0.687 nan 8.190 nan 0.000 0.481 16 K N 2.506 123.005 120.400 0.166 0.000 3.169 16 K HA 0.359 0.861 4.320 -6.363 0.000 0.251 16 K C -0.448 176.284 176.600 0.221 0.000 0.992 16 K CA -0.961 55.429 56.287 0.172 0.000 1.643 16 K CB 0.199 32.809 32.500 0.183 0.000 2.979 16 K HN 0.530 nan 8.250 nan 0.000 0.905 17 D N 2.411 122.978 120.400 0.278 0.000 2.368 17 D HA 0.022 0.844 4.640 -6.363 0.000 0.240 17 D C -0.433 176.078 176.300 0.351 0.000 1.169 17 D CA 0.241 54.426 54.000 0.309 0.000 0.906 17 D CB 0.416 41.407 40.800 0.319 0.000 1.187 17 D HN 0.168 nan 8.370 nan 0.000 0.435 18 K N -0.381 120.156 120.400 0.228 0.000 2.270 18 K HA 0.538 1.040 4.320 -6.363 0.000 0.276 18 K C 0.027 176.489 176.600 -0.230 0.000 1.023 18 K CA -0.698 55.584 56.287 -0.007 0.000 0.955 18 K CB 0.976 33.426 32.500 -0.082 0.000 0.975 18 K HN 0.288 nan 8.250 nan 0.000 0.471 19 A N 3.520 125.988 122.820 -0.587 0.000 2.229 19 A HA 0.244 0.746 4.320 -6.363 0.000 0.211 19 A C 0.362 177.680 177.584 -0.444 0.000 1.193 19 A CA -0.136 51.382 52.037 -0.864 0.000 0.879 19 A CB 0.221 18.363 19.000 -1.430 0.000 0.911 19 A HN 0.599 nan 8.150 nan 0.000 0.492 20 L N -2.087 118.898 121.223 -0.397 0.000 2.301 20 L HA 0.506 1.028 4.340 -6.363 0.000 0.264 20 L C 1.723 178.477 176.870 -0.194 0.000 1.016 20 L CA -0.339 54.342 54.840 -0.265 0.000 0.821 20 L CB 1.664 43.555 42.059 -0.281 0.000 1.346 20 L HN 0.175 nan 8.230 nan 0.000 0.429 21 K N 1.274 121.602 120.400 -0.121 0.000 2.026 21 K HA -0.087 0.415 4.320 -6.363 0.000 0.208 21 K C 0.725 177.272 176.600 -0.088 0.000 1.048 21 K CA 1.683 57.922 56.287 -0.081 0.000 0.929 21 K CB -0.856 31.614 32.500 -0.050 0.000 0.713 21 K HN 0.784 nan 8.250 nan 0.000 0.439 22 N N 1.430 120.075 118.700 -0.092 0.000 3.044 22 N HA 0.223 1.145 4.740 -6.363 0.000 0.254 22 N C -2.840 172.598 175.510 -0.120 0.000 1.253 22 N CA -1.560 51.442 53.050 -0.080 0.000 0.944 22 N CB 1.451 39.914 38.487 -0.040 0.000 1.217 22 N HN 0.367 nan 8.380 nan 0.000 0.498 23 P HA 0.004 nan 4.420 nan 0.000 0.274 23 P C -0.188 177.026 177.300 -0.143 0.000 1.237 23 P CA -0.303 62.553 63.100 -0.407 0.000 0.793 23 P CB 0.887 31.918 31.700 -1.115 0.000 0.977 24 E N 2.865 123.070 120.200 0.008 0.000 2.694 24 E HA -0.030 0.502 4.350 -6.363 0.000 0.250 24 E C -1.686 175.024 176.600 0.183 0.000 0.963 24 E CA -1.221 55.258 56.400 0.131 0.000 0.949 24 E CB -0.122 29.699 29.700 0.202 0.000 0.911 24 E HN 0.239 nan 8.360 nan 0.000 0.500 25 P HA 0.013 nan 4.420 nan 0.000 0.264 25 P C -0.370 176.995 177.300 0.108 0.000 1.193 25 P CA 0.634 63.799 63.100 0.109 0.000 0.763 25 P CB 0.137 31.868 31.700 0.052 0.000 0.810 26 I N -0.558 120.079 120.570 0.112 0.000 3.042 26 I HA 0.624 0.976 4.170 -6.363 0.000 0.310 26 I C 0.077 176.214 176.117 0.033 0.000 1.117 26 I CA -1.235 60.100 61.300 0.058 0.000 1.003 26 I CB 2.298 40.310 38.000 0.022 0.000 1.228 26 I HN 0.249 nan 8.210 nan 0.000 0.443 27 S N 1.174 116.887 115.700 0.021 0.000 2.707 27 S HA 0.337 0.989 4.470 -6.363 0.000 0.276 27 S C 0.719 175.325 174.600 0.011 0.000 1.179 27 S CA -0.145 58.066 58.200 0.017 0.000 0.992 27 S CB 1.758 64.968 63.200 0.018 0.000 1.030 27 S HN 0.795 nan 8.310 nan 0.000 0.554 28 E N 0.778 120.984 120.200 0.010 0.000 2.077 28 E HA -0.137 0.395 4.350 -6.363 0.000 0.193 28 E C 1.510 178.115 176.600 0.008 0.000 0.989 28 E CA 1.824 58.227 56.400 0.006 0.000 0.800 28 E CB -0.641 29.063 29.700 0.006 0.000 0.746 28 E HN 0.884 nan 8.360 nan 0.000 0.452 29 D N -0.790 119.618 120.400 0.015 0.000 2.149 29 D HA -0.186 0.636 4.640 -6.363 0.000 0.198 29 D C 1.697 178.020 176.300 0.039 0.000 0.990 29 D CA 1.386 55.398 54.000 0.020 0.000 0.839 29 D CB -0.045 40.771 40.800 0.026 0.000 0.948 29 D HN 0.228 nan 8.370 nan 0.000 0.460 30 M N -0.349 119.283 119.600 0.053 0.000 2.686 30 M HA 0.002 0.664 4.480 -6.363 0.000 0.246 30 M C 1.633 178.022 176.300 0.149 0.000 1.096 30 M CA 0.566 55.930 55.300 0.106 0.000 1.076 30 M CB 0.164 32.805 32.600 0.068 0.000 1.504 30 M HN 0.004 nan 8.290 nan 0.000 0.524 31 K N 0.190 120.627 120.400 0.062 0.000 2.228 31 K HA 0.039 0.541 4.320 -6.363 0.000 0.202 31 K C 0.413 177.042 176.600 0.049 0.000 1.051 31 K CA 0.750 57.066 56.287 0.048 0.000 0.960 31 K CB 0.324 32.818 32.500 -0.011 0.000 0.743 31 K HN 0.354 nan 8.250 nan 0.000 0.458 32 R N -0.430 120.002 120.500 -0.113 0.000 2.744 32 R HA 0.437 0.959 4.340 -6.363 0.000 0.279 32 R C -0.484 175.440 176.300 -0.627 0.000 0.977 32 R CA -0.626 55.215 56.100 -0.432 0.000 0.906 32 R CB 2.245 32.411 30.300 -0.224 0.000 1.197 32 R HN 0.060 nan 8.270 nan 0.000 0.463 33 G N 0.753 108.850 108.800 -1.172 0.000 2.672 33 G HA2 0.681 0.823 3.960 -6.363 0.000 0.292 33 G HA3 0.681 0.823 3.960 -6.363 0.000 0.292 33 G C -1.564 173.189 174.900 -0.244 0.000 1.375 33 G CA -0.513 44.292 45.100 -0.492 0.000 0.890 33 G HN 0.422 nan 8.290 nan 0.000 0.476 34 R N -0.181 120.301 120.500 -0.031 0.000 2.634 34 R HA 0.634 1.156 4.340 -6.363 0.000 0.263 34 R C -1.914 174.410 176.300 0.040 0.000 1.060 34 R CA -0.727 55.359 56.100 -0.022 0.000 0.898 34 R CB 2.069 32.343 30.300 -0.043 0.000 1.253 34 R HN 0.671 nan 8.270 nan 0.000 0.461 35 M N 2.346 121.954 119.600 0.014 0.000 2.413 35 M HA 0.399 1.061 4.480 -6.363 0.000 0.287 35 M C -1.834 174.503 176.300 0.062 0.000 1.186 35 M CA -0.427 54.911 55.300 0.064 0.000 0.927 35 M CB 2.564 35.242 32.600 0.131 0.000 1.715 35 M HN 0.638 nan 8.290 nan 0.000 0.478 36 E N 2.031 122.281 120.200 0.082 0.000 2.336 36 E HA 0.376 0.908 4.350 -6.363 0.000 0.267 36 E C -1.066 175.580 176.600 0.077 0.000 0.906 36 E CA -0.796 55.659 56.400 0.091 0.000 0.781 36 E CB 1.454 31.208 29.700 0.090 0.000 1.261 36 E HN 0.645 nan 8.360 nan 0.000 0.436 37 E N -0.025 120.205 120.200 0.051 0.000 2.240 37 E HA -0.167 0.365 4.350 -6.363 0.000 0.194 37 E C -1.214 175.457 176.600 0.118 0.000 1.385 37 E CA 0.544 56.977 56.400 0.055 0.000 0.686 37 E CB -1.288 28.461 29.700 0.082 0.000 1.125 37 E HN 0.272 nan 8.360 nan 0.000 0.359 38 V N 1.670 121.640 119.914 0.094 0.000 2.638 38 V HA 0.453 0.755 4.120 -6.363 0.000 0.306 38 V C -0.596 175.604 176.094 0.177 0.000 1.052 38 V CA -1.138 61.239 62.300 0.128 0.000 0.885 38 V CB 1.907 33.780 31.823 0.084 0.000 0.999 38 V HN 0.322 nan 8.190 nan 0.000 0.424 39 L N 7.744 129.061 121.223 0.157 0.000 2.369 39 L HA 0.484 1.006 4.340 -6.363 0.000 0.279 39 L C -0.323 176.562 176.870 0.025 0.000 1.108 39 L CA 0.679 55.569 54.840 0.083 0.000 0.852 39 L CB 1.110 43.141 42.059 -0.048 0.000 1.169 39 L HN 0.541 nan 8.230 nan 0.000 0.452 40 V N 5.461 125.367 119.914 -0.013 0.000 2.394 40 V HA 0.674 0.976 4.120 -6.363 0.000 0.282 40 V C 0.382 176.374 176.094 -0.171 0.000 1.031 40 V CA -0.427 61.802 62.300 -0.119 0.000 0.881 40 V CB 1.146 32.795 31.823 -0.289 0.000 0.982 40 V HN 0.924 nan 8.190 nan 0.000 0.451 41 A N 5.552 128.270 122.820 -0.170 0.000 2.394 41 A HA 0.735 1.237 4.320 -6.363 0.000 0.333 41 A C -0.703 176.800 177.584 -0.134 0.000 1.397 41 A CA -0.379 51.595 52.037 -0.105 0.000 0.884 41 A CB -0.124 18.841 19.000 -0.059 0.000 1.147 41 A HN 0.611 nan 8.150 nan 0.000 0.505 42 F N 2.321 122.279 119.950 0.013 0.000 2.472 42 F HA 0.448 1.155 4.527 -6.366 0.000 0.364 42 F C 0.353 176.203 175.800 0.084 0.000 1.090 42 F CA 0.156 58.172 58.000 0.026 0.000 1.188 42 F CB 0.683 39.522 39.000 -0.268 0.000 1.105 42 F HN 0.342 nan 8.300 nan 0.000 0.536 43 I N 2.361 123.118 120.570 0.311 0.000 2.498 43 I HA 0.259 0.611 4.170 -6.363 0.000 0.290 43 I C -0.420 175.842 176.117 0.242 0.000 1.032 43 I CA -0.576 60.853 61.300 0.216 0.000 1.073 43 I CB 2.128 40.206 38.000 0.130 0.000 1.251 43 I HN 0.403 nan 8.210 nan 0.000 0.426 44 S N 5.430 121.244 115.700 0.191 0.000 2.456 44 S HA 0.552 1.204 4.470 -6.363 0.000 0.316 44 S C -0.591 174.071 174.600 0.103 0.000 1.089 44 S CA -0.537 57.754 58.200 0.152 0.000 1.101 44 S CB 0.928 64.212 63.200 0.140 0.000 0.995 44 S HN 0.306 nan 8.310 nan 0.000 0.468 45 V N 5.912 125.882 119.914 0.094 0.000 2.461 45 V HA 0.385 0.687 4.120 -6.363 0.000 0.275 45 V C 0.348 176.470 176.094 0.047 0.000 1.047 45 V CA -0.349 61.988 62.300 0.061 0.000 0.955 45 V CB 0.943 32.795 31.823 0.048 0.000 0.988 45 V HN 0.845 nan 8.190 nan 0.000 0.471 46 E N 2.733 122.954 120.200 0.034 0.000 2.222 46 E HA 0.314 0.846 4.350 -6.363 0.000 0.267 46 E C 0.564 177.174 176.600 0.017 0.000 0.963 46 E CA -0.776 55.640 56.400 0.026 0.000 0.837 46 E CB 2.016 31.732 29.700 0.027 0.000 1.183 46 E HN 0.572 nan 8.360 nan 0.000 0.403 47 K N 0.783 121.191 120.400 0.013 0.000 2.020 47 K HA -0.197 0.305 4.320 -6.363 0.000 0.212 47 K C 1.667 178.271 176.600 0.006 0.000 1.050 47 K CA 1.518 57.810 56.287 0.008 0.000 0.929 47 K CB -0.279 32.224 32.500 0.006 0.000 0.714 47 K HN 0.342 nan 8.250 nan 0.000 0.443 48 V N 2.184 122.103 119.914 0.008 0.000 2.428 48 V HA -0.311 -0.009 4.120 -6.363 0.000 0.255 48 V C 1.496 177.593 176.094 0.005 0.000 1.080 48 V CA 2.242 64.546 62.300 0.007 0.000 1.083 48 V CB -0.652 31.177 31.823 0.009 0.000 0.665 48 V HN 0.449 nan 8.190 nan 0.000 0.461 49 D N -0.364 120.040 120.400 0.007 0.000 2.264 49 D HA -0.128 0.694 4.640 -6.363 0.000 0.208 49 D C 2.120 178.419 176.300 -0.002 0.000 0.966 49 D CA 0.793 54.796 54.000 0.004 0.000 0.864 49 D CB -0.151 40.654 40.800 0.007 0.000 0.933 49 D HN 0.599 nan 8.370 nan 0.000 0.499 50 E N 0.554 120.752 120.200 -0.003 0.000 2.204 50 E HA -0.151 0.381 4.350 -6.363 0.000 0.195 50 E C 2.329 178.925 176.600 -0.007 0.000 0.990 50 E CA 1.272 57.668 56.400 -0.008 0.000 0.821 50 E CB -0.074 29.622 29.700 -0.007 0.000 0.750 50 E HN 0.335 nan 8.360 nan 0.000 0.477 51 K N 1.254 121.652 120.400 -0.004 0.000 2.097 51 K HA -0.084 0.418 4.320 -6.363 0.000 0.206 51 K C 1.258 177.855 176.600 -0.005 0.000 1.049 51 K CA 1.485 57.769 56.287 -0.004 0.000 0.933 51 K CB -0.239 32.260 32.500 -0.002 0.000 0.717 51 K HN 0.003 nan 8.250 nan 0.000 0.442 52 N N -0.910 117.787 118.700 -0.005 0.000 2.751 52 N HA 0.238 1.160 4.740 -6.363 0.000 0.238 52 N C -2.799 172.707 175.510 -0.007 0.000 1.351 52 N CA -1.720 51.327 53.050 -0.005 0.000 0.751 52 N CB 1.775 40.260 38.487 -0.003 0.000 1.342 52 N HN -0.129 nan 8.380 nan 0.000 0.540 53 P HA -0.057 nan 4.420 nan 0.000 0.221 53 P C 0.911 178.203 177.300 -0.012 0.000 1.145 53 P CA 1.021 64.112 63.100 -0.015 0.000 0.795 53 P CB 0.713 32.399 31.700 -0.023 0.000 0.775 54 E N -0.612 119.583 120.200 -0.010 0.000 2.102 54 E HA -0.131 0.401 4.350 -6.363 0.000 0.190 54 E C 2.013 178.611 176.600 -0.003 0.000 0.971 54 E CA 0.369 56.765 56.400 -0.007 0.000 0.821 54 E CB -0.033 29.663 29.700 -0.007 0.000 0.777 54 E HN 0.223 nan 8.360 nan 0.000 0.460 55 E N 0.188 120.387 120.200 -0.003 0.000 2.051 55 E HA -0.166 0.366 4.350 -6.363 0.000 0.192 55 E C 2.104 178.705 176.600 0.001 0.000 0.991 55 E CA 1.070 57.470 56.400 -0.000 0.000 0.799 55 E CB 0.101 29.801 29.700 -0.000 0.000 0.748 55 E HN 0.135 nan 8.360 nan 0.000 0.449 56 V N 0.114 120.028 119.914 0.000 0.000 2.427 56 V HA -0.197 0.105 4.120 -6.363 0.000 0.248 56 V C 2.019 178.114 176.094 0.002 0.000 1.051 56 V CA 2.217 64.518 62.300 0.002 0.000 1.048 56 V CB -0.222 31.603 31.823 0.004 0.000 0.666 56 V HN 0.271 nan 8.190 nan 0.000 0.456 57 S N 0.349 116.048 115.700 -0.001 0.000 2.348 57 S HA -0.166 0.486 4.470 -6.363 0.000 0.221 57 S C 1.774 176.374 174.600 0.001 0.000 1.033 57 S CA 1.871 60.070 58.200 -0.001 0.000 1.010 57 S CB -0.479 62.719 63.200 -0.003 0.000 0.891 57 S HN 0.459 nan 8.310 nan 0.000 0.442 58 L N 2.343 123.567 121.223 0.002 0.000 2.042 58 L HA -0.152 0.370 4.340 -6.363 0.000 0.210 58 L C 2.403 179.275 176.870 0.004 0.000 1.076 58 L CA 1.695 56.537 54.840 0.004 0.000 0.749 58 L CB -0.707 41.354 42.059 0.004 0.000 0.893 58 L HN 0.373 nan 8.230 nan 0.000 0.432 59 K N -1.133 119.269 120.400 0.003 0.000 2.243 59 K HA 0.118 0.620 4.320 -6.363 0.000 0.201 59 K C 2.040 178.639 176.600 -0.001 0.000 1.051 59 K CA 1.067 57.355 56.287 0.002 0.000 0.970 59 K CB -0.520 31.982 32.500 0.003 0.000 0.755 59 K HN 0.186 nan 8.250 nan 0.000 0.465 60 A N 2.508 125.327 122.820 -0.002 0.000 1.883 60 A HA -0.114 0.388 4.320 -6.363 0.000 0.217 60 A C 2.304 179.876 177.584 -0.019 0.000 1.186 60 A CA 1.362 53.395 52.037 -0.007 0.000 0.624 60 A CB -0.706 18.293 19.000 -0.002 0.000 0.822 60 A HN 0.225 nan 8.150 nan 0.000 0.444 61 I N -0.695 119.866 120.570 -0.015 0.000 2.163 61 I HA -0.257 0.095 4.170 -6.363 0.000 0.243 61 I C 2.563 178.671 176.117 -0.015 0.000 1.085 61 I CA 1.889 63.178 61.300 -0.020 0.000 1.347 61 I CB -0.230 37.770 38.000 0.001 0.000 1.044 61 I HN 0.435 nan 8.210 nan 0.000 0.408 62 E N 0.977 121.176 120.200 -0.001 0.000 2.072 62 E HA -0.269 0.263 4.350 -6.363 0.000 0.191 62 E C 1.956 178.552 176.600 -0.005 0.000 0.985 62 E CA 1.429 57.833 56.400 0.007 0.000 0.801 62 E CB -0.038 29.668 29.700 0.010 0.000 0.750 62 E HN 0.351 nan 8.360 nan 0.000 0.452 63 E N 0.021 120.212 120.200 -0.015 0.000 2.072 63 E HA -0.074 0.458 4.350 -6.363 0.000 0.191 63 E C 1.920 178.494 176.600 -0.044 0.000 0.985 63 E CA 1.376 57.764 56.400 -0.020 0.000 0.801 63 E CB -0.236 29.456 29.700 -0.013 0.000 0.750 63 E HN 0.431 nan 8.360 nan 0.000 0.452 64 I N 0.048 120.577 120.570 -0.070 0.000 2.394 64 I HA -0.208 0.144 4.170 -6.363 0.000 0.251 64 I C 2.102 178.099 176.117 -0.200 0.000 1.136 64 I CA 0.890 62.114 61.300 -0.126 0.000 1.425 64 I CB -0.158 37.756 38.000 -0.144 0.000 1.079 64 I HN 0.042 nan 8.210 nan 0.000 0.425 65 S N 0.655 116.258 115.700 -0.163 0.000 2.368 65 S HA -0.201 0.451 4.470 -6.363 0.000 0.224 65 S C 1.961 176.562 174.600 0.001 0.000 1.029 65 S CA 1.282 59.410 58.200 -0.120 0.000 0.988 65 S CB -0.214 63.046 63.200 0.099 0.000 0.838 65 S HN 0.362 nan 8.310 nan 0.000 0.462 66 K N 1.361 121.759 120.400 -0.004 0.000 2.009 66 K HA -0.092 0.410 4.320 -6.363 0.000 0.210 66 K C 1.896 178.486 176.600 -0.016 0.000 1.049 66 K CA 1.448 57.739 56.287 0.006 0.000 0.929 66 K CB -0.332 32.168 32.500 -0.001 0.000 0.714 66 K HN 0.152 nan 8.250 nan 0.000 0.440 67 V N 1.175 121.059 119.914 -0.050 0.000 2.307 67 V HA -0.210 0.092 4.120 -6.363 0.000 0.245 67 V C 2.433 178.467 176.094 -0.099 0.000 1.045 67 V CA 1.903 64.162 62.300 -0.068 0.000 1.024 67 V CB -0.796 30.984 31.823 -0.072 0.000 0.651 67 V HN 0.538 nan 8.190 nan 0.000 0.449 68 A N -0.300 122.437 122.820 -0.138 0.000 1.948 68 A HA -0.300 0.202 4.320 -6.363 0.000 0.220 68 A C 2.166 179.754 177.584 0.006 0.000 1.177 68 A CA 2.242 54.192 52.037 -0.145 0.000 0.636 68 A CB -0.487 18.282 19.000 -0.385 0.000 0.815 68 A HN 0.652 nan 8.150 nan 0.000 0.449 69 E N -0.697 119.544 120.200 0.068 0.000 2.072 69 E HA -0.180 0.352 4.350 -6.363 0.000 0.190 69 E C 2.325 178.936 176.600 0.019 0.000 0.982 69 E CA 1.173 57.625 56.400 0.087 0.000 0.803 69 E CB -0.168 29.594 29.700 0.103 0.000 0.755 69 E HN 0.734 nan 8.360 nan 0.000 0.453 70 Q N 0.073 119.868 119.800 -0.010 0.000 2.124 70 Q HA -0.126 0.396 4.340 -6.363 0.000 0.202 70 Q C 2.109 178.081 176.000 -0.048 0.000 0.977 70 Q CA 1.125 56.913 55.803 -0.025 0.000 0.850 70 Q CB 0.114 28.836 28.738 -0.027 0.000 0.901 70 Q HN 0.148 nan 8.270 nan 0.000 0.429 71 V N 0.526 120.380 119.914 -0.101 0.000 3.406 71 V HA -0.075 0.227 4.120 -6.363 0.000 0.263 71 V C 0.118 176.119 176.094 -0.156 0.000 1.172 71 V CA 0.517 62.699 62.300 -0.196 0.000 1.140 71 V CB -0.079 31.492 31.823 -0.419 0.000 0.784 71 V HN 0.385 nan 8.190 nan 0.000 0.467 72 K N -1.039 119.321 120.400 -0.066 0.000 3.192 72 K HA -0.177 0.325 4.320 -6.363 0.000 0.278 72 K C 0.152 176.781 176.600 0.048 0.000 1.164 72 K CA 0.919 57.213 56.287 0.011 0.000 0.816 72 K CB -2.421 30.098 32.500 0.031 0.000 1.256 72 K HN 0.552 nan 8.250 nan 0.000 0.497 73 A N 0.839 123.667 122.820 0.014 0.000 2.328 73 A HA 0.405 0.907 4.320 -6.363 0.000 0.284 73 A C 1.029 178.732 177.584 0.199 0.000 1.160 73 A CA -0.405 51.688 52.037 0.092 0.000 0.818 73 A CB 0.327 19.320 19.000 -0.011 0.000 1.087 73 A HN 0.296 nan 8.150 nan 0.000 0.504 74 E N 1.279 121.600 120.200 0.202 0.000 2.460 74 E HA 0.027 0.559 4.350 -6.363 0.000 0.200 74 E C -0.446 176.322 176.600 0.280 0.000 1.011 74 E CA 0.042 56.594 56.400 0.253 0.000 0.912 74 E CB 0.284 30.061 29.700 0.128 0.000 0.953 74 E HN 0.641 nan 8.360 nan 0.000 0.494 75 N N 0.955 119.771 118.700 0.194 0.000 2.392 75 N HA 0.277 1.199 4.740 -6.363 0.000 0.283 75 N C -1.162 174.408 175.510 0.100 0.000 1.003 75 N CA -0.279 52.862 53.050 0.153 0.000 0.892 75 N CB 2.344 40.915 38.487 0.141 0.000 1.193 75 N HN -0.187 nan 8.380 nan 0.000 0.487 76 V N 2.520 122.467 119.914 0.055 0.000 2.588 76 V HA 0.483 0.785 4.120 -6.363 0.000 0.304 76 V C -0.985 175.153 176.094 0.073 0.000 1.042 76 V CA -0.843 61.444 62.300 -0.021 0.000 0.877 76 V CB 1.735 33.426 31.823 -0.220 0.000 0.996 76 V HN 0.540 nan 8.190 nan 0.000 0.425 77 F N 4.429 124.337 119.950 -0.070 0.000 2.493 77 F HA 0.698 1.404 4.527 -6.368 0.000 0.329 77 F C -0.320 175.443 175.800 -0.061 0.000 1.126 77 F CA -0.609 57.374 58.000 -0.029 0.000 0.937 77 F CB 1.788 40.791 39.000 0.005 0.000 1.146 77 F HN 0.271 nan 8.300 nan 0.000 0.442 78 V N 7.053 126.767 119.914 -0.334 0.000 2.364 78 V HA 0.162 0.464 4.120 -6.363 0.000 0.272 78 V C -1.054 174.911 176.094 -0.215 0.000 1.036 78 V CA -0.571 61.618 62.300 -0.185 0.000 0.880 78 V CB 0.695 32.457 31.823 -0.102 0.000 0.991 78 V HN 0.693 nan 8.190 nan 0.000 0.460 79 Y N 7.843 128.049 120.300 -0.156 0.000 2.555 79 Y HA 0.446 1.179 4.550 -6.363 0.000 0.326 79 Y C -2.243 173.713 175.900 0.092 0.000 0.984 79 Y CA -2.787 55.266 58.100 -0.078 0.000 1.298 79 Y CB 2.086 40.352 38.460 -0.324 0.000 1.094 79 Y HN 0.499 nan 8.280 nan 0.000 0.500 80 P HA 0.010 nan 4.420 nan 0.000 0.266 80 P C -1.021 176.519 177.300 0.400 0.000 1.215 80 P CA 0.644 63.878 63.100 0.223 0.000 0.763 80 P CB 0.287 32.096 31.700 0.182 0.000 0.806 81 F N 3.040 123.146 119.950 0.261 0.000 2.828 81 F HA 0.454 1.168 4.527 -6.354 0.000 0.355 81 F C 0.974 176.861 175.800 0.145 0.000 1.200 81 F CA -0.624 57.548 58.000 0.288 0.000 1.062 81 F CB 1.201 40.449 39.000 0.413 0.000 1.351 81 F HN 0.352 nan 8.300 nan 0.000 0.504 82 A N 2.672 125.440 122.820 -0.086 0.000 1.969 82 A HA -0.157 0.345 4.320 -6.363 0.000 0.218 82 A C 1.436 178.911 177.584 -0.182 0.000 1.169 82 A CA 1.509 53.447 52.037 -0.166 0.000 0.635 82 A CB -0.802 17.993 19.000 -0.343 0.000 0.810 82 A HN 0.888 nan 8.150 nan 0.000 0.445 83 H N -0.675 118.349 119.070 -0.076 0.000 2.553 83 H HA 0.229 0.967 4.556 -6.365 0.000 0.269 83 H C 1.295 176.729 175.328 0.177 0.000 1.011 83 H CA 0.218 56.275 56.048 0.015 0.000 1.150 83 H CB -0.132 29.577 29.762 -0.088 0.000 1.339 83 H HN 0.374 nan 8.280 nan 0.000 0.604 84 L N -0.897 120.518 121.223 0.320 0.000 2.554 84 L HA 0.057 0.579 4.340 -6.363 0.000 0.226 84 L C 0.631 177.585 176.870 0.140 0.000 1.137 84 L CA 0.184 55.166 54.840 0.238 0.000 0.863 84 L CB 0.334 42.535 42.059 0.238 0.000 0.985 84 L HN 0.090 nan 8.230 nan 0.000 0.451 85 S N -2.334 113.430 115.700 0.105 0.000 2.550 85 S HA 0.340 0.992 4.470 -6.363 0.000 0.270 85 S C 0.240 174.859 174.600 0.031 0.000 1.145 85 S CA -0.520 57.718 58.200 0.063 0.000 0.852 85 S CB 1.993 65.225 63.200 0.054 0.000 1.119 85 S HN -0.087 nan 8.310 nan 0.000 0.465 86 S N 1.480 117.199 115.700 0.031 0.000 2.539 86 S HA 0.250 0.902 4.470 -6.363 0.000 0.221 86 S C -0.342 174.263 174.600 0.008 0.000 0.987 86 S CA -0.168 58.042 58.200 0.017 0.000 0.929 86 S CB 0.100 63.319 63.200 0.032 0.000 0.832 86 S HN 0.621 nan 8.310 nan 0.000 0.492 87 E N 2.137 122.344 120.200 0.012 0.000 2.884 87 E HA 0.295 0.827 4.350 -6.363 0.000 0.221 87 E C -0.623 175.983 176.600 0.009 0.000 1.137 87 E CA -0.107 56.300 56.400 0.010 0.000 1.160 87 E CB 0.251 29.960 29.700 0.014 0.000 1.385 87 E HN 0.420 nan 8.360 nan 0.000 0.442 88 L N 0.745 121.968 121.223 0.001 0.000 2.436 88 L HA 0.411 0.933 4.340 -6.363 0.000 0.265 88 L C 0.926 177.802 176.870 0.010 0.000 1.168 88 L CA -0.611 54.231 54.840 0.004 0.000 0.815 88 L CB 0.645 42.695 42.059 -0.015 0.000 1.109 88 L HN 0.213 nan 8.230 nan 0.000 0.462 89 A N 2.661 125.493 122.820 0.021 0.000 2.313 89 A HA 0.230 0.732 4.320 -6.363 0.000 0.261 89 A C 0.037 177.636 177.584 0.025 0.000 1.090 89 A CA -0.377 51.671 52.037 0.018 0.000 0.807 89 A CB 0.286 19.296 19.000 0.017 0.000 1.055 89 A HN 0.745 nan 8.150 nan 0.000 0.492 90 K N 1.014 121.422 120.400 0.014 0.000 2.382 90 K HA 0.174 0.676 4.320 -6.363 0.000 0.275 90 K C -1.791 174.831 176.600 0.037 0.000 1.009 90 K CA -1.289 55.008 56.287 0.018 0.000 0.970 90 K CB 0.556 33.057 32.500 0.001 0.000 0.934 90 K HN 0.312 nan 8.250 nan 0.000 0.479 91 P HA -0.287 nan 4.420 nan 0.000 0.216 91 P C 1.164 178.432 177.300 -0.053 0.000 1.157 91 P CA 1.772 64.976 63.100 0.173 0.000 0.880 91 P CB 0.075 31.903 31.700 0.214 0.000 0.791 92 S N -1.072 114.595 115.700 -0.055 0.000 2.365 92 S HA -0.177 0.475 4.470 -6.363 0.000 0.225 92 S C 1.968 176.488 174.600 -0.132 0.000 1.039 92 S CA 2.105 60.242 58.200 -0.105 0.000 1.033 92 S CB -1.744 61.419 63.200 -0.062 0.000 0.887 92 S HN -0.011 nan 8.310 nan 0.000 0.447 93 V N 2.763 122.624 119.914 -0.088 0.000 2.358 93 V HA -0.038 0.264 4.120 -6.363 0.000 0.246 93 V C 3.216 179.244 176.094 -0.111 0.000 1.047 93 V CA 1.481 63.733 62.300 -0.080 0.000 1.035 93 V CB -1.723 30.075 31.823 -0.041 0.000 0.658 93 V HN 0.692 nan 8.190 nan 0.000 0.452 94 A N -0.410 122.340 122.820 -0.116 0.000 1.908 94 A HA -0.274 0.228 4.320 -6.363 0.000 0.218 94 A C 2.279 179.663 177.584 -0.334 0.000 1.181 94 A CA 2.456 54.413 52.037 -0.133 0.000 0.627 94 A CB -0.518 18.505 19.000 0.037 0.000 0.818 94 A HN 0.491 nan 8.150 nan 0.000 0.445 95 M N -1.125 118.121 119.600 -0.589 0.000 2.200 95 M HA -0.127 0.535 4.480 -6.363 0.000 0.265 95 M C 1.955 178.066 176.300 -0.315 0.000 1.066 95 M CA 1.812 56.738 55.300 -0.623 0.000 1.127 95 M CB -0.336 31.840 32.600 -0.706 0.000 1.379 95 M HN 0.567 nan 8.290 nan 0.000 0.420 96 D N 0.940 121.206 120.400 -0.224 0.000 2.104 96 D HA -0.161 0.661 4.640 -6.363 0.000 0.194 96 D C 1.704 177.941 176.300 -0.106 0.000 0.994 96 D CA 1.527 55.444 54.000 -0.139 0.000 0.830 96 D CB -0.083 40.655 40.800 -0.104 0.000 0.959 96 D HN 0.324 nan 8.370 nan 0.000 0.452 97 I N 0.012 120.523 120.570 -0.098 0.000 2.226 97 I HA -0.236 0.116 4.170 -6.363 0.000 0.245 97 I C 2.486 178.573 176.117 -0.050 0.000 1.100 97 I CA 0.670 61.935 61.300 -0.059 0.000 1.374 97 I CB -0.337 37.638 38.000 -0.041 0.000 1.057 97 I HN 0.141 nan 8.210 nan 0.000 0.413 98 L N 0.521 121.697 121.223 -0.079 0.000 2.042 98 L HA -0.241 0.281 4.340 -6.363 0.000 0.210 98 L C 2.384 179.232 176.870 -0.036 0.000 1.076 98 L CA 1.293 56.099 54.840 -0.057 0.000 0.749 98 L CB -0.801 41.200 42.059 -0.096 0.000 0.893 98 L HN 0.321 nan 8.230 nan 0.000 0.432 99 N N 0.388 119.037 118.700 -0.085 0.000 2.069 99 N HA -0.174 0.748 4.740 -6.363 0.000 0.191 99 N C 1.928 177.449 175.510 0.017 0.000 1.031 99 N CA 1.384 54.395 53.050 -0.066 0.000 0.852 99 N CB -0.261 38.159 38.487 -0.111 0.000 1.018 99 N HN 0.310 nan 8.380 nan 0.000 0.423 100 R N 0.345 120.844 120.500 -0.002 0.000 2.081 100 R HA -0.030 0.492 4.340 -6.363 0.000 0.235 100 R C 2.231 178.553 176.300 0.037 0.000 1.131 100 R CA 0.926 57.036 56.100 0.016 0.000 0.960 100 R CB -0.562 29.736 30.300 -0.004 0.000 0.856 100 R HN 0.035 nan 8.270 nan 0.000 0.436 101 V N 0.413 120.344 119.914 0.030 0.000 2.255 101 V HA -0.312 -0.010 4.120 -6.363 0.000 0.247 101 V C 1.968 178.087 176.094 0.043 0.000 1.051 101 V CA 1.940 64.254 62.300 0.023 0.000 1.018 101 V CB -0.662 31.166 31.823 0.008 0.000 0.641 101 V HN 0.300 nan 8.190 nan 0.000 0.445 102 Y N 0.734 120.997 120.300 -0.062 0.000 2.040 102 Y HA -0.332 0.403 4.550 -6.358 0.000 0.275 102 Y C 2.812 178.696 175.900 -0.028 0.000 1.171 102 Y CA 2.281 60.344 58.100 -0.061 0.000 1.123 102 Y CB -0.153 38.257 38.460 -0.082 0.000 0.963 102 Y HN 0.203 nan 8.280 nan 0.000 0.493 103 Q N -0.378 119.581 119.800 0.264 0.000 2.224 103 Q HA -0.084 0.438 4.340 -6.363 0.000 0.203 103 Q C 2.474 178.507 176.000 0.056 0.000 0.970 103 Q CA 1.173 57.075 55.803 0.165 0.000 0.865 103 Q CB -0.811 28.015 28.738 0.146 0.000 0.922 103 Q HN 0.686 nan 8.270 nan 0.000 0.445 104 G N 0.577 109.401 108.800 0.040 0.000 2.408 104 G HA2 -0.167 -0.025 3.960 -6.363 0.000 0.217 104 G HA3 -0.167 -0.025 3.960 -6.363 0.000 0.217 104 G C 1.499 176.420 174.900 0.035 0.000 1.150 104 G CA 0.326 45.443 45.100 0.029 0.000 0.776 104 G HN 0.266 nan 8.290 nan 0.000 0.542 105 L N -0.265 120.961 121.223 0.005 0.000 2.179 105 L HA 0.142 0.664 4.340 -6.363 0.000 0.208 105 L C 2.694 179.616 176.870 0.087 0.000 1.096 105 L CA 0.819 55.691 54.840 0.052 0.000 0.779 105 L CB -0.194 41.809 42.059 -0.095 0.000 0.922 105 L HN 0.153 nan 8.230 nan 0.000 0.443 106 K N 0.421 120.788 120.400 -0.056 0.000 2.057 106 K HA -0.246 0.256 4.320 -6.363 0.000 0.206 106 K C 2.082 178.684 176.600 0.004 0.000 1.050 106 K CA 1.416 57.671 56.287 -0.054 0.000 0.935 106 K CB 0.117 32.558 32.500 -0.098 0.000 0.715 106 K HN 0.035 nan 8.250 nan 0.000 0.439 107 E N 1.264 121.475 120.200 0.019 0.000 2.070 107 E HA -0.199 0.333 4.350 -6.363 0.000 0.197 107 E C 1.712 178.315 176.600 0.005 0.000 1.004 107 E CA 1.724 58.134 56.400 0.017 0.000 0.805 107 E CB -0.037 29.677 29.700 0.023 0.000 0.744 107 E HN 0.249 nan 8.360 nan 0.000 0.451 108 R N -1.649 118.871 120.500 0.034 0.000 2.280 108 R HA 0.104 0.626 4.340 -6.363 0.000 0.207 108 R C 1.272 177.471 176.300 -0.168 0.000 1.043 108 R CA 0.733 56.829 56.100 -0.007 0.000 1.006 108 R CB 0.118 30.495 30.300 0.128 0.000 0.885 108 R HN 0.384 nan 8.270 nan 0.000 0.467 109 G N -0.697 108.018 108.800 -0.142 0.000 2.192 109 G HA2 -0.221 -0.079 3.960 -6.363 0.000 0.193 109 G HA3 -0.221 -0.079 3.960 -6.363 0.000 0.193 109 G C -0.008 174.725 174.900 -0.278 0.000 0.999 109 G CA -0.726 44.245 45.100 -0.215 0.000 0.659 109 G HN 0.106 nan 8.290 nan 0.000 0.503 110 F N 1.151 121.071 119.950 -0.050 0.000 2.450 110 F HA 0.454 1.156 4.527 -6.373 0.000 0.339 110 F C 0.940 176.702 175.800 -0.062 0.000 1.146 110 F CA -0.329 57.640 58.000 -0.052 0.000 1.267 110 F CB 0.535 39.495 39.000 -0.065 0.000 1.178 110 F HN 0.090 nan 8.300 nan 0.000 0.585 111 N N 1.706 120.509 118.700 0.170 0.000 2.439 111 N HA 0.294 1.216 4.740 -6.363 0.000 0.243 111 N C -1.470 174.077 175.510 0.063 0.000 1.088 111 N CA -0.086 53.018 53.050 0.090 0.000 0.940 111 N CB 0.339 38.881 38.487 0.093 0.000 1.180 111 N HN 0.291 nan 8.380 nan 0.000 0.505 112 V N 1.887 121.770 119.914 -0.051 0.000 2.483 112 V HA 0.827 1.129 4.120 -6.363 0.000 0.295 112 V C 0.994 177.004 176.094 -0.139 0.000 1.035 112 V CA -0.771 61.404 62.300 -0.208 0.000 0.896 112 V CB 1.319 32.795 31.823 -0.578 0.000 0.986 112 V HN 0.696 nan 8.190 nan 0.000 0.447 113 G N 3.234 111.999 108.800 -0.057 0.000 2.630 113 G HA2 0.832 0.974 3.960 -6.363 0.000 0.296 113 G HA3 0.832 0.974 3.960 -6.363 0.000 0.296 113 G C -1.188 173.468 174.900 -0.405 0.000 1.285 113 G CA -0.878 44.229 45.100 0.011 0.000 0.958 113 G HN 0.838 nan 8.290 nan 0.000 0.479 114 K N -1.312 118.809 120.400 -0.464 0.000 2.480 114 K HA 0.840 1.342 4.320 -6.363 0.000 0.258 114 K C -0.754 175.423 176.600 -0.704 0.000 0.990 114 K CA -0.893 54.977 56.287 -0.695 0.000 0.857 114 K CB 2.323 34.676 32.500 -0.244 0.000 1.384 114 K HN 0.767 nan 8.250 nan 0.000 0.446 115 A N 1.509 123.922 122.820 -0.677 0.000 2.325 115 A HA 0.638 1.140 4.320 -6.363 0.000 0.333 115 A C -2.563 174.767 177.584 -0.423 0.000 1.155 115 A CA -2.025 49.606 52.037 -0.677 0.000 0.814 115 A CB 0.415 18.809 19.000 -1.010 0.000 1.206 115 A HN 0.578 nan 8.150 nan 0.000 0.482 116 P HA 0.197 nan 4.420 nan 0.000 0.268 116 P C -0.901 176.468 177.300 0.115 0.000 1.205 116 P CA 0.339 63.414 63.100 -0.041 0.000 0.771 116 P CB 0.188 31.858 31.700 -0.050 0.000 0.858 117 F N 2.195 122.168 119.950 0.038 0.000 2.421 117 F HA 0.550 1.257 4.527 -6.366 0.000 0.337 117 F C 1.153 176.882 175.800 -0.118 0.000 1.105 117 F CA 0.670 58.643 58.000 -0.044 0.000 1.049 117 F CB 1.024 39.970 39.000 -0.090 0.000 1.139 117 F HN 0.610 nan 8.300 nan 0.000 0.479 118 G N 3.248 111.521 108.800 -0.878 0.000 2.168 118 G HA2 -0.241 -0.099 3.960 -6.363 0.000 0.197 118 G HA3 -0.241 -0.099 3.960 -6.363 0.000 0.197 118 G C -0.907 173.494 174.900 -0.831 0.000 0.997 118 G CA -0.225 44.340 45.100 -0.893 0.000 0.658 118 G HN 0.663 nan 8.290 nan 0.000 0.513 119 Y N -0.663 119.406 120.300 -0.384 0.000 2.562 119 Y HA 0.718 1.450 4.550 -6.364 0.000 0.343 119 Y C 0.187 175.916 175.900 -0.284 0.000 1.025 119 Y CA -1.544 56.384 58.100 -0.286 0.000 1.082 119 Y CB 1.032 39.423 38.460 -0.115 0.000 1.264 119 Y HN 0.097 nan 8.280 nan 0.000 0.478 120 Y N 1.340 121.745 120.300 0.176 0.000 2.319 120 Y HA 0.460 1.191 4.550 -6.365 0.000 0.328 120 Y C -0.118 175.906 175.900 0.207 0.000 1.133 120 Y CA -0.885 57.308 58.100 0.154 0.000 1.265 120 Y CB 0.757 39.287 38.460 0.117 0.000 1.218 120 Y HN 0.273 nan 8.280 nan 0.000 0.508 121 K N 1.692 122.348 120.400 0.426 0.000 2.501 121 K HA 0.744 1.246 4.320 -6.363 0.000 0.252 121 K C -1.136 175.750 176.600 0.477 0.000 0.934 121 K CA -1.009 55.531 56.287 0.422 0.000 0.797 121 K CB 2.335 35.089 32.500 0.424 0.000 1.270 121 K HN 0.693 nan 8.250 nan 0.000 0.431 122 A N 2.924 125.964 122.820 0.367 0.000 2.363 122 A HA 0.688 1.190 4.320 -6.363 0.000 0.270 122 A C -0.642 177.192 177.584 0.416 0.000 1.121 122 A CA -0.173 52.024 52.037 0.267 0.000 0.800 122 A CB -0.275 18.811 19.000 0.144 0.000 1.052 122 A HN 0.641 nan 8.150 nan 0.000 0.493 123 F N -0.270 119.835 119.950 0.258 0.000 2.626 123 F HA 0.805 1.513 4.527 -6.365 0.000 0.311 123 F C -0.802 175.104 175.800 0.177 0.000 1.088 123 F CA -1.160 57.003 58.000 0.271 0.000 0.949 123 F CB 1.629 40.845 39.000 0.361 0.000 1.322 123 F HN 0.432 nan 8.300 nan 0.000 0.461 124 K N 2.741 123.385 120.400 0.407 0.000 2.378 124 K HA 0.778 1.280 4.320 -6.363 0.000 0.252 124 K C -1.780 175.076 176.600 0.427 0.000 0.931 124 K CA -0.848 55.635 56.287 0.326 0.000 0.794 124 K CB 2.949 35.620 32.500 0.286 0.000 1.181 124 K HN 0.848 nan 8.250 nan 0.000 0.425 125 I N 0.477 121.216 120.570 0.281 0.000 2.775 125 I HA 0.196 0.548 4.170 -6.363 0.000 0.295 125 I C -1.531 174.431 176.117 -0.259 0.000 1.287 125 I CA -0.294 61.009 61.300 0.005 0.000 1.029 125 I CB 2.305 40.385 38.000 0.133 0.000 1.282 125 I HN 0.541 nan 8.210 nan 0.000 0.426 126 S N 6.744 122.019 115.700 -0.708 0.000 2.594 126 S HA 0.339 0.991 4.470 -6.363 0.000 0.322 126 S C -0.660 173.713 174.600 -0.380 0.000 1.085 126 S CA -0.470 57.389 58.200 -0.569 0.000 1.116 126 S CB 0.510 63.173 63.200 -0.895 0.000 0.979 126 S HN 0.708 nan 8.310 nan 0.000 0.465 127 C N 6.213 125.378 119.300 -0.226 0.000 2.632 127 C HA 0.394 1.036 4.460 -6.363 0.000 0.415 127 C C 0.481 175.336 174.990 -0.226 0.000 1.332 127 C CA -0.351 58.556 59.018 -0.185 0.000 1.874 127 C CB -0.970 26.703 27.740 -0.112 0.000 2.596 127 C HN 0.880 nan 8.230 nan 0.000 0.590 128 K N 3.923 124.154 120.400 -0.281 0.000 2.270 128 K HA 0.317 0.819 4.320 -6.363 0.000 0.276 128 K C 1.055 177.417 176.600 -0.396 0.000 1.023 128 K CA 0.309 56.348 56.287 -0.414 0.000 0.955 128 K CB 0.666 32.846 32.500 -0.534 0.000 0.975 128 K HN 0.897 nan 8.250 nan 0.000 0.471 129 G N 2.434 110.987 108.800 -0.413 0.000 3.379 129 G HA2 -0.010 0.132 3.960 -6.363 0.000 0.253 129 G HA3 -0.010 0.132 3.960 -6.363 0.000 0.253 129 G C -0.193 174.641 174.900 -0.109 0.000 1.262 129 G CA -0.176 44.802 45.100 -0.203 0.000 0.959 129 G HN 0.641 nan 8.290 nan 0.000 0.524 130 H N 0.151 119.232 119.070 0.018 0.000 2.679 130 H HA 0.123 0.824 4.556 -6.426 0.000 0.369 130 H C -1.164 174.180 175.328 0.026 0.000 1.178 130 H CA -1.743 54.322 56.048 0.029 0.000 1.419 130 H CB 1.189 30.983 29.762 0.055 0.000 1.458 130 H HN -0.047 nan 8.280 nan 0.000 0.605 131 P HA -0.190 nan 4.420 nan 0.000 0.217 131 P C 0.668 178.013 177.300 0.075 0.000 1.151 131 P CA 1.209 64.359 63.100 0.084 0.000 0.849 131 P CB 0.224 31.959 31.700 0.058 0.000 0.787 132 L N -1.966 119.315 121.223 0.096 0.000 2.592 132 L HA 0.183 0.705 4.340 -6.363 0.000 0.227 132 L C 2.078 178.995 176.870 0.078 0.000 1.127 132 L CA 0.539 55.418 54.840 0.065 0.000 0.884 132 L CB -1.435 40.648 42.059 0.039 0.000 1.065 132 L HN -0.122 nan 8.230 nan 0.000 0.457 133 A N -0.890 122.000 122.820 0.117 0.000 2.167 133 A HA 0.027 0.529 4.320 -6.363 0.000 0.214 133 A C 0.681 178.307 177.584 0.069 0.000 1.151 133 A CA 0.597 52.710 52.037 0.127 0.000 0.735 133 A CB -0.210 18.845 19.000 0.090 0.000 0.802 133 A HN 0.396 nan 8.150 nan 0.000 0.467 134 E N -0.599 119.626 120.200 0.042 0.000 2.216 134 E HA 0.644 1.176 4.350 -6.363 0.000 0.260 134 E C -1.710 174.902 176.600 0.021 0.000 0.880 134 E CA -0.256 56.159 56.400 0.025 0.000 0.765 134 E CB 1.790 31.494 29.700 0.006 0.000 1.174 134 E HN 0.265 nan 8.360 nan 0.000 0.417 135 L N 1.982 123.217 121.223 0.020 0.000 2.455 135 L HA 0.496 1.018 4.340 -6.363 0.000 0.264 135 L C -0.620 176.261 176.870 0.018 0.000 0.968 135 L CA -0.634 54.215 54.840 0.015 0.000 0.827 135 L CB 2.254 44.318 42.059 0.009 0.000 1.317 135 L HN 0.545 nan 8.230 nan 0.000 0.407 136 S N 2.208 117.917 115.700 0.016 0.000 2.568 136 S HA 0.861 1.513 4.470 -6.363 0.000 0.293 136 S C -0.944 173.667 174.600 0.019 0.000 1.089 136 S CA -1.040 57.172 58.200 0.021 0.000 0.945 136 S CB 2.591 65.803 63.200 0.020 0.000 1.077 136 S HN 0.542 nan 8.310 nan 0.000 0.485 137 R N 0.679 121.194 120.500 0.024 0.000 2.626 137 R HA 0.537 1.059 4.340 -6.363 0.000 0.274 137 R C -1.329 174.986 176.300 0.026 0.000 1.031 137 R CA -0.580 55.532 56.100 0.020 0.000 0.898 137 R CB 1.804 32.112 30.300 0.014 0.000 1.222 137 R HN 0.753 nan 8.270 nan 0.000 0.455 138 T N 3.191 117.758 114.554 0.022 0.000 2.767 138 T HA 0.579 1.111 4.350 -6.363 0.000 0.284 138 T C 0.302 175.013 174.700 0.019 0.000 0.973 138 T CA -0.360 61.754 62.100 0.024 0.000 0.996 138 T CB 0.694 69.576 68.868 0.023 0.000 0.927 138 T HN 0.317 nan 8.240 nan 0.000 0.456 139 I N 4.166 124.748 120.570 0.020 0.000 2.439 139 I HA 0.543 0.895 4.170 -6.363 0.000 0.285 139 I C -0.453 175.673 176.117 0.015 0.000 1.021 139 I CA -1.177 60.133 61.300 0.016 0.000 1.091 139 I CB 1.668 39.677 38.000 0.014 0.000 1.242 139 I HN 0.355 nan 8.210 nan 0.000 0.439 140 V N 3.797 123.718 119.914 0.012 0.000 2.841 140 V HA 0.674 0.976 4.120 -6.363 0.000 0.310 140 V C -2.787 173.311 176.094 0.007 0.000 1.090 140 V CA -2.286 60.020 62.300 0.011 0.000 0.930 140 V CB 1.603 33.433 31.823 0.011 0.000 1.014 140 V HN 0.411 nan 8.190 nan 0.000 0.425 141 P HA 0.381 nan 4.420 nan 0.000 0.270 141 P C -0.914 176.388 177.300 0.004 0.000 1.223 141 P CA 0.088 63.190 63.100 0.004 0.000 0.785 141 P CB 0.264 31.966 31.700 0.002 0.000 0.923 142 E N -0.079 120.123 120.200 0.003 0.000 2.409 142 E HA 0.232 0.764 4.350 -6.363 0.000 0.259 142 E C -0.627 175.974 176.600 0.002 0.000 0.932 142 E CA -0.670 55.732 56.400 0.003 0.000 0.809 142 E CB 1.026 30.728 29.700 0.003 0.000 1.341 142 E HN 0.283 nan 8.360 nan 0.000 0.405 143 E N 0.000 120.201 120.200 0.001 0.000 2.725 143 E HA 0.000 0.532 4.350 -6.363 0.000 0.291 143 E CA 0.000 56.400 56.400 0.000 0.000 0.976 143 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440