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 2hl0_1_A 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 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.624 32.600 0.039 0.000 1.302 2 R N 2.878 123.416 120.500 0.064 0.000 2.437 2 R HA 0.804 5.145 4.340 0.002 0.000 0.310 2 R C -1.598 174.749 176.300 0.079 0.000 0.955 2 R CA -0.614 55.526 56.100 0.066 0.000 0.851 2 R CB 2.194 32.541 30.300 0.078 0.000 1.161 2 R HN 0.552 nan 8.270 nan 0.000 0.446 3 V N 4.317 124.267 119.914 0.060 0.000 2.588 3 V HA 0.417 4.538 4.120 0.002 0.000 0.304 3 V C -0.814 175.310 176.094 0.050 0.000 1.042 3 V CA -0.985 61.353 62.300 0.064 0.000 0.877 3 V CB 2.178 34.025 31.823 0.040 0.000 0.996 3 V HN 0.484 nan 8.190 nan 0.000 0.425 4 L N 6.043 127.308 121.223 0.070 0.000 2.319 4 L HA 0.629 4.970 4.340 0.002 0.000 0.281 4 L C -0.889 176.034 176.870 0.089 0.000 1.005 4 L CA -0.026 54.847 54.840 0.055 0.000 0.828 4 L CB 1.243 43.299 42.059 -0.005 0.000 1.227 4 L HN 0.574 nan 8.230 nan 0.000 0.415 5 L N 6.526 127.772 121.223 0.039 0.000 2.265 5 L HA 0.499 4.840 4.340 0.002 0.000 0.289 5 L C -0.909 175.978 176.870 0.028 0.000 1.033 5 L CA -0.456 54.389 54.840 0.008 0.000 0.814 5 L CB 1.210 43.257 42.059 -0.020 0.000 1.203 5 L HN 0.490 nan 8.230 nan 0.000 0.423 6 I N 2.425 123.010 120.570 0.025 0.000 2.411 6 I HA 0.209 4.380 4.170 0.002 0.000 0.284 6 I C 0.155 176.313 176.117 0.068 0.000 1.012 6 I CA -0.242 61.091 61.300 0.054 0.000 1.119 6 I CB 1.166 39.225 38.000 0.098 0.000 1.261 6 I HN 0.470 nan 8.210 nan 0.000 0.448 7 H N 5.649 124.704 119.070 -0.026 0.000 2.878 7 H HA 0.470 5.027 4.556 0.001 0.000 0.290 7 H C -0.603 174.700 175.328 -0.042 0.000 1.065 7 H CA -0.113 55.924 56.048 -0.018 0.000 1.477 7 H CB 0.640 30.418 29.762 0.026 0.000 1.484 7 H HN 0.668 nan 8.280 nan 0.000 0.504 8 S N 3.770 119.498 115.700 0.045 0.000 2.600 8 S HA 0.075 4.546 4.470 0.002 0.000 0.300 8 S C 0.458 174.977 174.600 -0.135 0.000 1.087 8 S CA -1.002 57.126 58.200 -0.120 0.000 0.965 8 S CB 1.797 64.917 63.200 -0.133 0.000 1.089 8 S HN 0.722 nan 8.310 nan 0.000 0.496 9 D N 0.148 120.422 120.400 -0.209 0.000 2.183 9 D HA 0.066 4.707 4.640 0.002 0.000 0.203 9 D C 0.048 176.375 176.300 0.044 0.000 0.969 9 D CA 1.696 55.642 54.000 -0.091 0.000 0.842 9 D CB 0.057 40.809 40.800 -0.080 0.000 0.957 9 D HN 0.676 nan 8.370 nan 0.000 0.484 10 Y N -1.615 118.687 120.300 0.003 0.000 2.702 10 Y HA 0.559 5.110 4.550 0.001 0.000 0.336 10 Y C -1.833 174.068 175.900 0.001 0.000 1.203 10 Y CA -1.513 56.593 58.100 0.009 0.000 1.072 10 Y CB 1.029 39.495 38.460 0.010 0.000 1.327 10 Y HN -0.210 nan 8.280 nan 0.000 0.456 11 I N 1.621 122.341 120.570 0.249 0.000 2.607 11 I HA 0.547 4.718 4.170 0.002 0.000 0.290 11 I C -1.739 174.465 176.117 0.146 0.000 1.129 11 I CA -0.495 60.884 61.300 0.132 0.000 1.042 11 I CB 2.135 40.033 38.000 -0.169 0.000 1.242 11 I HN 0.916 nan 8.210 nan 0.000 0.421 12 E N 6.430 126.764 120.200 0.223 0.000 2.343 12 E HA 0.484 4.835 4.350 0.002 0.000 0.270 12 E C -1.982 174.782 176.600 0.274 0.000 0.895 12 E CA -0.680 55.797 56.400 0.129 0.000 0.767 12 E CB 2.837 32.578 29.700 0.069 0.000 1.248 12 E HN 0.510 nan 8.360 nan 0.000 0.440 13 Y N -1.282 119.117 120.300 0.167 0.000 2.588 13 Y HA 0.626 5.176 4.550 0.001 0.000 0.343 13 Y C -1.207 174.783 175.900 0.150 0.000 1.065 13 Y CA -1.089 57.160 58.100 0.249 0.000 1.038 13 Y CB 1.805 40.435 38.460 0.283 0.000 1.297 13 Y HN 0.430 nan 8.280 nan 0.000 0.467 14 E N 2.449 122.842 120.200 0.322 0.000 2.281 14 E HA 0.463 4.814 4.350 0.002 0.000 0.266 14 E C -1.722 175.017 176.600 0.232 0.000 0.893 14 E CA -0.812 55.686 56.400 0.163 0.000 0.798 14 E CB 2.350 32.099 29.700 0.082 0.000 1.245 14 E HN 0.742 nan 8.360 nan 0.000 0.410 15 V N 5.490 125.510 119.914 0.176 0.000 2.585 15 V HA 0.029 4.150 4.120 0.002 0.000 0.296 15 V C 0.842 176.967 176.094 0.051 0.000 1.035 15 V CA 0.481 62.805 62.300 0.041 0.000 1.084 15 V CB 0.791 32.471 31.823 -0.239 0.000 0.953 15 V HN 0.636 nan 8.190 nan 0.000 0.483 16 K N 2.388 122.863 120.400 0.125 0.000 3.705 16 K HA 0.383 4.704 4.320 0.002 0.000 0.259 16 K C -0.409 176.316 176.600 0.208 0.000 0.995 16 K CA -0.785 55.593 56.287 0.151 0.000 1.722 16 K CB 0.114 32.721 32.500 0.178 0.000 3.149 16 K HN 0.524 nan 8.250 nan 0.000 0.897 17 D N 2.223 122.776 120.400 0.255 0.000 2.382 17 D HA 0.138 4.779 4.640 0.002 0.000 0.240 17 D C 0.134 176.630 176.300 0.328 0.000 1.146 17 D CA 0.347 54.514 54.000 0.278 0.000 0.897 17 D CB 0.376 41.339 40.800 0.272 0.000 1.197 17 D HN 0.304 nan 8.370 nan 0.000 0.432 18 K N 0.232 120.758 120.400 0.210 0.000 2.382 18 K HA 0.469 4.791 4.320 0.002 0.000 0.275 18 K C 0.677 177.188 176.600 -0.149 0.000 1.009 18 K CA 0.179 56.443 56.287 -0.038 0.000 0.970 18 K CB 0.518 32.960 32.500 -0.098 0.000 0.934 18 K HN 0.547 nan 8.250 nan 0.000 0.479 19 A N 1.589 124.118 122.820 -0.485 0.000 2.288 19 A HA 0.453 4.774 4.320 0.002 0.000 0.216 19 A C 0.440 177.795 177.584 -0.381 0.000 1.199 19 A CA 0.158 51.790 52.037 -0.675 0.000 0.891 19 A CB 0.080 18.308 19.000 -1.288 0.000 0.923 19 A HN 0.606 nan 8.150 nan 0.000 0.500 20 L N -1.773 119.236 121.223 -0.356 0.000 2.350 20 L HA 0.409 4.750 4.340 0.002 0.000 0.260 20 L C 1.002 177.767 176.870 -0.177 0.000 1.015 20 L CA -0.929 53.767 54.840 -0.240 0.000 0.821 20 L CB 1.822 43.724 42.059 -0.260 0.000 1.370 20 L HN 0.063 nan 8.230 nan 0.000 0.416 21 K N 1.116 121.453 120.400 -0.105 0.000 2.032 21 K HA -0.049 4.272 4.320 0.002 0.000 0.209 21 K C 0.358 176.912 176.600 -0.077 0.000 1.048 21 K CA 1.711 57.956 56.287 -0.070 0.000 0.927 21 K CB 0.091 32.566 32.500 -0.042 0.000 0.712 21 K HN 0.532 nan 8.250 nan 0.000 0.441 22 N N 1.835 120.486 118.700 -0.080 0.000 2.904 22 N HA 0.223 4.964 4.740 0.002 0.000 0.257 22 N C -2.573 172.883 175.510 -0.091 0.000 1.363 22 N CA -1.029 51.982 53.050 -0.066 0.000 0.856 22 N CB 1.344 39.813 38.487 -0.030 0.000 1.166 22 N HN 0.297 nan 8.380 nan 0.000 0.499 23 P HA 0.106 nan 4.420 nan 0.000 0.279 23 P C -0.147 177.112 177.300 -0.068 0.000 1.282 23 P CA -0.339 62.583 63.100 -0.297 0.000 0.788 23 P CB 1.393 32.544 31.700 -0.914 0.000 1.139 24 E N 0.695 120.928 120.200 0.055 0.000 2.351 24 E HA 0.107 4.458 4.350 0.002 0.000 0.266 24 E C -1.948 174.776 176.600 0.207 0.000 1.031 24 E CA -1.587 54.910 56.400 0.162 0.000 0.911 24 E CB -0.202 29.631 29.700 0.221 0.000 0.986 24 E HN 0.184 nan 8.360 nan 0.000 0.446 25 P HA 0.055 nan 4.420 nan 0.000 0.271 25 P C -0.755 176.607 177.300 0.104 0.000 1.216 25 P CA 0.043 63.213 63.100 0.116 0.000 0.771 25 P CB 0.404 32.143 31.700 0.065 0.000 0.864 26 I N -0.513 120.114 120.570 0.095 0.000 3.074 26 I HA 0.622 4.793 4.170 0.002 0.000 0.310 26 I C -0.384 175.750 176.117 0.029 0.000 1.153 26 I CA -1.289 60.040 61.300 0.048 0.000 0.993 26 I CB 1.550 39.557 38.000 0.011 0.000 1.237 26 I HN 0.345 nan 8.210 nan 0.000 0.443 27 S N 1.644 117.356 115.700 0.020 0.000 2.707 27 S HA 0.357 4.828 4.470 0.002 0.000 0.276 27 S C 0.843 175.448 174.600 0.008 0.000 1.179 27 S CA 0.069 58.279 58.200 0.016 0.000 0.992 27 S CB 1.706 64.917 63.200 0.017 0.000 1.030 27 S HN 0.736 nan 8.310 nan 0.000 0.554 28 E N 0.741 120.944 120.200 0.006 0.000 2.077 28 E HA -0.200 4.151 4.350 0.002 0.000 0.193 28 E C 1.503 178.102 176.600 -0.003 0.000 0.989 28 E CA 1.756 58.156 56.400 -0.001 0.000 0.800 28 E CB -0.461 29.240 29.700 0.001 0.000 0.746 28 E HN 0.779 nan 8.360 nan 0.000 0.452 29 D N -0.625 119.778 120.400 0.005 0.000 2.309 29 D HA -0.155 4.486 4.640 0.002 0.000 0.212 29 D C 1.330 177.641 176.300 0.019 0.000 0.968 29 D CA 0.804 54.809 54.000 0.007 0.000 0.882 29 D CB 0.077 40.886 40.800 0.014 0.000 0.918 29 D HN 0.343 nan 8.370 nan 0.000 0.503 30 M N -0.392 119.226 119.600 0.030 0.000 2.428 30 M HA 0.094 4.575 4.480 0.002 0.000 0.239 30 M C 1.817 178.174 176.300 0.096 0.000 1.121 30 M CA -0.055 55.289 55.300 0.073 0.000 1.019 30 M CB 0.501 33.135 32.600 0.056 0.000 1.485 30 M HN -0.172 nan 8.290 nan 0.000 0.484 31 K N 0.770 121.183 120.400 0.021 0.000 2.211 31 K HA 0.006 4.327 4.320 0.002 0.000 0.203 31 K C 0.588 177.190 176.600 0.004 0.000 1.050 31 K CA 0.871 57.160 56.287 0.004 0.000 0.945 31 K CB 0.229 32.709 32.500 -0.033 0.000 0.732 31 K HN 0.331 nan 8.250 nan 0.000 0.451 32 R N -0.771 119.646 120.500 -0.137 0.000 2.854 32 R HA 0.513 4.854 4.340 0.002 0.000 0.271 32 R C -0.574 175.342 176.300 -0.640 0.000 0.994 32 R CA -0.716 55.119 56.100 -0.441 0.000 0.945 32 R CB 2.319 32.475 30.300 -0.240 0.000 1.194 32 R HN 0.125 nan 8.270 nan 0.000 0.476 33 G N 0.506 108.689 108.800 -1.028 0.000 2.646 33 G HA2 0.556 4.517 3.960 0.002 0.000 0.291 33 G HA3 0.556 4.517 3.960 0.002 0.000 0.291 33 G C -1.846 172.899 174.900 -0.260 0.000 1.445 33 G CA -0.590 44.206 45.100 -0.506 0.000 0.814 33 G HN 0.459 nan 8.290 nan 0.000 0.495 34 R N -0.040 120.458 120.500 -0.004 0.000 2.629 34 R HA 0.722 5.063 4.340 0.002 0.000 0.266 34 R C -1.786 174.588 176.300 0.124 0.000 1.051 34 R CA -0.805 55.315 56.100 0.034 0.000 0.895 34 R CB 2.068 32.358 30.300 -0.016 0.000 1.246 34 R HN 0.665 nan 8.270 nan 0.000 0.459 35 M N 2.376 122.056 119.600 0.133 0.000 2.421 35 M HA 0.413 4.894 4.480 0.002 0.000 0.287 35 M C -1.602 174.796 176.300 0.163 0.000 1.183 35 M CA -0.447 54.959 55.300 0.177 0.000 0.916 35 M CB 2.582 35.349 32.600 0.279 0.000 1.701 35 M HN 0.650 nan 8.290 nan 0.000 0.470 36 E N 1.736 122.028 120.200 0.153 0.000 2.281 36 E HA 0.349 4.700 4.350 0.002 0.000 0.262 36 E C -0.927 175.754 176.600 0.135 0.000 0.933 36 E CA -0.829 55.663 56.400 0.155 0.000 0.809 36 E CB 1.067 30.847 29.700 0.132 0.000 1.242 36 E HN 0.580 nan 8.360 nan 0.000 0.418 37 E N 0.038 120.309 120.200 0.118 0.000 2.197 37 E HA -0.179 4.172 4.350 0.002 0.000 0.184 37 E C -1.115 175.586 176.600 0.169 0.000 1.439 37 E CA 0.610 57.084 56.400 0.123 0.000 0.688 37 E CB -1.315 28.456 29.700 0.119 0.000 1.090 37 E HN 0.275 nan 8.360 nan 0.000 0.341 38 V N 1.081 121.099 119.914 0.172 0.000 2.876 38 V HA 0.564 4.685 4.120 0.002 0.000 0.312 38 V C -0.988 175.208 176.094 0.171 0.000 1.085 38 V CA -1.200 61.198 62.300 0.163 0.000 0.945 38 V CB 2.207 34.119 31.823 0.148 0.000 1.017 38 V HN 0.298 nan 8.190 nan 0.000 0.428 39 L N 6.711 127.975 121.223 0.068 0.000 2.268 39 L HA 0.572 4.913 4.340 0.002 0.000 0.289 39 L C -0.468 176.382 176.870 -0.033 0.000 1.064 39 L CA 0.284 55.115 54.840 -0.015 0.000 0.824 39 L CB 1.123 43.095 42.059 -0.146 0.000 1.202 39 L HN 0.526 nan 8.230 nan 0.000 0.433 40 V N 5.343 125.207 119.914 -0.082 0.000 2.461 40 V HA 0.555 4.676 4.120 0.002 0.000 0.275 40 V C 0.676 176.592 176.094 -0.298 0.000 1.047 40 V CA -0.213 61.951 62.300 -0.226 0.000 0.955 40 V CB 0.916 32.434 31.823 -0.507 0.000 0.988 40 V HN 0.917 nan 8.190 nan 0.000 0.471 41 A N 6.047 128.737 122.820 -0.216 0.000 2.412 41 A HA 0.694 5.015 4.320 0.002 0.000 0.334 41 A C -0.618 176.895 177.584 -0.119 0.000 1.419 41 A CA -0.385 51.571 52.037 -0.135 0.000 0.930 41 A CB -0.262 18.706 19.000 -0.054 0.000 1.149 41 A HN 0.596 nan 8.150 nan 0.000 0.515 42 F N 2.338 122.277 119.950 -0.018 0.000 2.445 42 F HA 0.432 4.961 4.527 0.003 0.000 0.359 42 F C 0.409 176.245 175.800 0.060 0.000 1.101 42 F CA 0.048 58.037 58.000 -0.019 0.000 1.177 42 F CB 0.693 39.461 39.000 -0.387 0.000 1.110 42 F HN 0.350 nan 8.300 nan 0.000 0.522 43 I N 2.345 123.117 120.570 0.337 0.000 2.498 43 I HA 0.286 4.457 4.170 0.002 0.000 0.290 43 I C -0.430 175.838 176.117 0.252 0.000 1.032 43 I CA -0.649 60.791 61.300 0.232 0.000 1.073 43 I CB 2.163 40.255 38.000 0.153 0.000 1.251 43 I HN 0.400 nan 8.210 nan 0.000 0.426 44 S N 5.503 121.320 115.700 0.194 0.000 2.530 44 S HA 0.526 4.997 4.470 0.002 0.000 0.322 44 S C -0.669 173.995 174.600 0.107 0.000 1.085 44 S CA -0.524 57.771 58.200 0.159 0.000 1.096 44 S CB 0.961 64.259 63.200 0.163 0.000 0.988 44 S HN 0.307 nan 8.310 nan 0.000 0.466 45 V N 5.900 125.869 119.914 0.092 0.000 2.488 45 V HA 0.350 4.471 4.120 0.002 0.000 0.277 45 V C 0.417 176.543 176.094 0.053 0.000 1.046 45 V CA -0.282 62.059 62.300 0.068 0.000 0.986 45 V CB 0.933 32.795 31.823 0.066 0.000 0.989 45 V HN 0.852 nan 8.190 nan 0.000 0.475 46 E N 2.796 123.023 120.200 0.044 0.000 2.232 46 E HA 0.296 4.647 4.350 0.002 0.000 0.265 46 E C 0.563 177.179 176.600 0.027 0.000 1.001 46 E CA -0.798 55.624 56.400 0.036 0.000 0.870 46 E CB 1.541 31.263 29.700 0.037 0.000 1.175 46 E HN 0.539 nan 8.360 nan 0.000 0.407 47 K N 0.932 121.347 120.400 0.024 0.000 2.044 47 K HA -0.212 4.109 4.320 0.002 0.000 0.210 47 K C 1.782 178.392 176.600 0.015 0.000 1.049 47 K CA 2.095 58.392 56.287 0.018 0.000 0.927 47 K CB -0.552 31.959 32.500 0.017 0.000 0.713 47 K HN 0.464 nan 8.250 nan 0.000 0.443 48 V N -1.035 118.889 119.914 0.017 0.000 2.720 48 V HA -0.191 3.930 4.120 0.002 0.000 0.256 48 V C 1.204 177.306 176.094 0.012 0.000 1.082 48 V CA 2.126 64.435 62.300 0.014 0.000 1.101 48 V CB -0.648 31.184 31.823 0.015 0.000 0.693 48 V HN 0.220 nan 8.190 nan 0.000 0.479 49 D N 0.698 121.107 120.400 0.014 0.000 2.264 49 D HA -0.116 4.525 4.640 0.002 0.000 0.208 49 D C 2.113 178.417 176.300 0.006 0.000 0.966 49 D CA 1.350 55.357 54.000 0.012 0.000 0.864 49 D CB -0.132 40.678 40.800 0.016 0.000 0.933 49 D HN 0.671 nan 8.370 nan 0.000 0.499 50 E N 0.735 120.938 120.200 0.006 0.000 2.265 50 E HA -0.143 4.208 4.350 0.002 0.000 0.196 50 E C 1.788 178.388 176.600 -0.000 0.000 0.996 50 E CA 0.636 57.036 56.400 0.001 0.000 0.832 50 E CB 0.071 29.772 29.700 0.003 0.000 0.756 50 E HN 0.311 nan 8.360 nan 0.000 0.491 51 K N 0.277 120.679 120.400 0.002 0.000 2.097 51 K HA -0.073 4.248 4.320 0.002 0.000 0.206 51 K C 0.952 177.552 176.600 -0.000 0.000 1.049 51 K CA 0.737 57.025 56.287 0.001 0.000 0.933 51 K CB 0.093 32.595 32.500 0.003 0.000 0.717 51 K HN -0.066 nan 8.250 nan 0.000 0.442 52 N N -0.753 117.947 118.700 -0.000 0.000 2.824 52 N HA 0.139 4.880 4.740 0.002 0.000 0.224 52 N C -2.657 172.852 175.510 -0.002 0.000 1.418 52 N CA -1.277 51.772 53.050 -0.002 0.000 0.743 52 N CB 1.208 39.694 38.487 -0.000 0.000 1.395 52 N HN -0.251 nan 8.380 nan 0.000 0.548 53 P HA -0.152 nan 4.420 nan 0.000 0.215 53 P C 1.164 178.459 177.300 -0.007 0.000 1.157 53 P CA 1.202 64.297 63.100 -0.008 0.000 0.874 53 P CB 0.576 32.266 31.700 -0.016 0.000 0.790 54 E N -0.114 120.081 120.200 -0.008 0.000 2.051 54 E HA -0.257 4.094 4.350 0.002 0.000 0.192 54 E C 2.125 178.723 176.600 -0.003 0.000 0.991 54 E CA 1.164 57.560 56.400 -0.007 0.000 0.799 54 E CB -0.298 29.398 29.700 -0.007 0.000 0.748 54 E HN 0.211 nan 8.360 nan 0.000 0.449 55 E N -0.139 120.060 120.200 -0.002 0.000 2.038 55 E HA -0.192 4.159 4.350 0.002 0.000 0.195 55 E C 2.128 178.730 176.600 0.002 0.000 1.000 55 E CA 1.632 58.032 56.400 0.000 0.000 0.803 55 E CB 0.053 29.753 29.700 0.001 0.000 0.750 55 E HN 0.192 nan 8.360 nan 0.000 0.448 56 V N 0.698 120.614 119.914 0.003 0.000 2.343 56 V HA -0.257 3.864 4.120 0.002 0.000 0.247 56 V C 2.430 178.528 176.094 0.006 0.000 1.051 56 V CA 1.920 64.224 62.300 0.006 0.000 1.036 56 V CB -0.482 31.346 31.823 0.008 0.000 0.654 56 V HN 0.264 nan 8.190 nan 0.000 0.451 57 S N 0.078 115.780 115.700 0.003 0.000 2.356 57 S HA -0.125 4.346 4.470 0.002 0.000 0.223 57 S C 1.899 176.501 174.600 0.004 0.000 1.032 57 S CA 1.566 59.768 58.200 0.003 0.000 1.005 57 S CB -0.371 62.829 63.200 -0.000 0.000 0.867 57 S HN 0.479 nan 8.310 nan 0.000 0.449 58 L N 0.980 122.205 121.223 0.003 0.000 2.083 58 L HA -0.123 4.218 4.340 0.002 0.000 0.209 58 L C 2.410 179.283 176.870 0.005 0.000 1.083 58 L CA 1.202 56.044 54.840 0.004 0.000 0.752 58 L CB -0.460 41.601 42.059 0.003 0.000 0.899 58 L HN 0.259 nan 8.230 nan 0.000 0.433 59 K N 0.112 120.515 120.400 0.005 0.000 2.057 59 K HA -0.114 4.207 4.320 0.002 0.000 0.206 59 K C 2.281 178.884 176.600 0.004 0.000 1.050 59 K CA 1.301 57.591 56.287 0.005 0.000 0.935 59 K CB -0.231 32.273 32.500 0.006 0.000 0.715 59 K HN 0.269 nan 8.250 nan 0.000 0.439 60 A N 1.445 124.267 122.820 0.003 0.000 1.902 60 A HA -0.143 4.178 4.320 0.002 0.000 0.217 60 A C 2.119 179.697 177.584 -0.010 0.000 1.181 60 A CA 1.255 53.292 52.037 -0.000 0.000 0.623 60 A CB -0.598 18.406 19.000 0.005 0.000 0.818 60 A HN 0.169 nan 8.150 nan 0.000 0.443 61 I N -0.547 120.020 120.570 -0.004 0.000 2.163 61 I HA -0.283 3.888 4.170 0.002 0.000 0.243 61 I C 2.581 178.701 176.117 0.004 0.000 1.085 61 I CA 1.940 63.238 61.300 -0.003 0.000 1.347 61 I CB -0.271 37.736 38.000 0.011 0.000 1.044 61 I HN 0.464 nan 8.210 nan 0.000 0.408 62 E N 1.280 121.487 120.200 0.012 0.000 2.051 62 E HA -0.286 4.065 4.350 0.002 0.000 0.192 62 E C 2.017 178.620 176.600 0.005 0.000 0.991 62 E CA 1.774 58.185 56.400 0.019 0.000 0.799 62 E CB -0.152 29.557 29.700 0.015 0.000 0.748 62 E HN 0.447 nan 8.360 nan 0.000 0.449 63 E N -0.606 119.590 120.200 -0.006 0.000 2.051 63 E HA -0.189 4.162 4.350 0.002 0.000 0.192 63 E C 1.856 178.432 176.600 -0.040 0.000 0.991 63 E CA 1.445 57.836 56.400 -0.016 0.000 0.799 63 E CB -0.147 29.546 29.700 -0.011 0.000 0.748 63 E HN 0.293 nan 8.360 nan 0.000 0.449 64 I N 0.869 121.402 120.570 -0.061 0.000 2.286 64 I HA -0.211 3.960 4.170 0.002 0.000 0.248 64 I C 2.381 178.387 176.117 -0.185 0.000 1.115 64 I CA 1.007 62.236 61.300 -0.119 0.000 1.392 64 I CB -0.529 37.391 38.000 -0.134 0.000 1.065 64 I HN 0.028 nan 8.210 nan 0.000 0.418 65 S N 0.223 115.844 115.700 -0.131 0.000 2.368 65 S HA -0.189 4.282 4.470 0.002 0.000 0.225 65 S C 1.975 176.577 174.600 0.003 0.000 1.030 65 S CA 1.234 59.389 58.200 -0.075 0.000 0.999 65 S CB -0.207 63.093 63.200 0.167 0.000 0.844 65 S HN 0.424 nan 8.310 nan 0.000 0.459 66 K N 0.663 121.064 120.400 0.002 0.000 2.026 66 K HA -0.057 4.264 4.320 0.002 0.000 0.208 66 K C 2.071 178.657 176.600 -0.023 0.000 1.048 66 K CA 1.301 57.592 56.287 0.007 0.000 0.929 66 K CB -0.434 32.068 32.500 0.003 0.000 0.713 66 K HN 0.153 nan 8.250 nan 0.000 0.439 67 V N 1.408 121.287 119.914 -0.057 0.000 2.295 67 V HA -0.268 3.853 4.120 0.002 0.000 0.246 67 V C 2.369 178.391 176.094 -0.119 0.000 1.049 67 V CA 2.046 64.299 62.300 -0.078 0.000 1.024 67 V CB -0.752 31.020 31.823 -0.085 0.000 0.648 67 V HN 0.378 nan 8.190 nan 0.000 0.447 68 A N -0.256 122.462 122.820 -0.169 0.000 1.883 68 A HA -0.292 4.029 4.320 0.002 0.000 0.217 68 A C 2.167 179.708 177.584 -0.073 0.000 1.186 68 A CA 2.191 54.105 52.037 -0.205 0.000 0.624 68 A CB -0.542 18.222 19.000 -0.393 0.000 0.822 68 A HN 0.632 nan 8.150 nan 0.000 0.444 69 E N -0.978 119.233 120.200 0.018 0.000 2.077 69 E HA -0.237 4.114 4.350 0.002 0.000 0.193 69 E C 2.271 178.880 176.600 0.014 0.000 0.989 69 E CA 1.309 57.750 56.400 0.069 0.000 0.800 69 E CB -0.150 29.611 29.700 0.102 0.000 0.746 69 E HN 0.812 nan 8.360 nan 0.000 0.452 70 Q N 0.717 120.510 119.800 -0.012 0.000 2.119 70 Q HA -0.131 4.210 4.340 0.002 0.000 0.201 70 Q C 2.077 178.060 176.000 -0.028 0.000 0.972 70 Q CA 1.740 57.533 55.803 -0.016 0.000 0.847 70 Q CB 0.204 28.931 28.738 -0.018 0.000 0.903 70 Q HN 0.333 nan 8.270 nan 0.000 0.433 71 V N -2.761 117.108 119.914 -0.075 0.000 3.649 71 V HA 0.190 4.311 4.120 0.002 0.000 0.275 71 V C 0.140 176.201 176.094 -0.055 0.000 1.281 71 V CA 0.402 62.648 62.300 -0.089 0.000 1.143 71 V CB -0.417 31.254 31.823 -0.253 0.000 0.892 71 V HN 0.351 nan 8.190 nan 0.000 0.441 72 K N -0.298 120.080 120.400 -0.036 0.000 3.167 72 K HA -0.133 4.188 4.320 0.002 0.000 0.272 72 K C 0.323 176.946 176.600 0.039 0.000 1.137 72 K CA 0.641 56.943 56.287 0.025 0.000 0.800 72 K CB -2.087 30.447 32.500 0.057 0.000 1.253 72 K HN 0.936 nan 8.250 nan 0.000 0.497 73 A N 0.954 123.744 122.820 -0.050 0.000 2.260 73 A HA 0.306 4.628 4.320 0.002 0.000 0.308 73 A C 0.881 178.510 177.584 0.076 0.000 1.254 73 A CA -0.549 51.480 52.037 -0.013 0.000 0.874 73 A CB 0.394 19.272 19.000 -0.202 0.000 1.153 73 A HN 0.340 nan 8.150 nan 0.000 0.527 74 E N 1.556 121.835 120.200 0.132 0.000 2.415 74 E HA 0.003 4.354 4.350 0.002 0.000 0.197 74 E C -0.296 176.429 176.600 0.208 0.000 1.007 74 E CA 0.110 56.631 56.400 0.202 0.000 0.890 74 E CB 0.244 30.028 29.700 0.141 0.000 0.891 74 E HN 0.671 nan 8.360 nan 0.000 0.496 75 N N 0.950 119.731 118.700 0.136 0.000 2.399 75 N HA 0.307 5.048 4.740 0.002 0.000 0.295 75 N C -0.923 174.626 175.510 0.066 0.000 1.048 75 N CA -0.235 52.890 53.050 0.125 0.000 0.886 75 N CB 2.610 41.181 38.487 0.141 0.000 1.185 75 N HN -0.203 nan 8.380 nan 0.000 0.487 76 V N 1.891 121.836 119.914 0.051 0.000 2.760 76 V HA 0.470 4.591 4.120 0.002 0.000 0.309 76 V C -1.155 174.997 176.094 0.097 0.000 1.077 76 V CA -0.866 61.431 62.300 -0.004 0.000 0.910 76 V CB 2.113 33.828 31.823 -0.179 0.000 1.008 76 V HN 0.569 nan 8.190 nan 0.000 0.424 77 F N 3.775 123.709 119.950 -0.027 0.000 2.477 77 F HA 0.673 5.201 4.527 0.001 0.000 0.335 77 F C -0.251 175.538 175.800 -0.018 0.000 1.130 77 F CA -0.618 57.392 58.000 0.015 0.000 0.948 77 F CB 1.712 40.730 39.000 0.029 0.000 1.154 77 F HN 0.276 nan 8.300 nan 0.000 0.439 78 V N 7.285 127.041 119.914 -0.263 0.000 2.353 78 V HA 0.069 4.190 4.120 0.002 0.000 0.264 78 V C -0.919 175.144 176.094 -0.053 0.000 1.049 78 V CA -0.410 61.832 62.300 -0.097 0.000 0.896 78 V CB 0.168 31.949 31.823 -0.069 0.000 1.025 78 V HN 0.599 nan 8.190 nan 0.000 0.475 79 Y N 8.076 128.412 120.300 0.059 0.000 2.356 79 Y HA 0.504 5.055 4.550 0.002 0.000 0.334 79 Y C -2.438 173.583 175.900 0.202 0.000 0.958 79 Y CA -3.062 55.145 58.100 0.177 0.000 1.196 79 Y CB 2.085 40.580 38.460 0.058 0.000 1.137 79 Y HN 0.506 nan 8.280 nan 0.000 0.485 80 P HA 0.074 nan 4.420 nan 0.000 0.266 80 P C -1.158 176.386 177.300 0.406 0.000 1.215 80 P CA 0.621 63.837 63.100 0.193 0.000 0.763 80 P CB 0.038 31.752 31.700 0.023 0.000 0.806 81 F N 3.168 123.272 119.950 0.257 0.000 2.872 81 F HA 0.453 4.980 4.527 0.001 0.000 0.365 81 F C 1.099 176.966 175.800 0.112 0.000 1.296 81 F CA -0.481 57.669 58.000 0.249 0.000 1.199 81 F CB 0.373 39.562 39.000 0.314 0.000 1.687 81 F HN 0.316 nan 8.300 nan 0.000 0.604 82 A N 1.323 124.115 122.820 -0.046 0.000 1.908 82 A HA -0.211 4.110 4.320 0.002 0.000 0.218 82 A C 1.687 179.216 177.584 -0.092 0.000 1.181 82 A CA 1.575 53.546 52.037 -0.111 0.000 0.627 82 A CB -0.676 18.147 19.000 -0.295 0.000 0.818 82 A HN 0.691 nan 8.150 nan 0.000 0.445 83 H N -0.499 118.547 119.070 -0.039 0.000 2.611 83 H HA 0.148 4.705 4.556 0.002 0.000 0.283 83 H C 1.340 176.795 175.328 0.211 0.000 1.075 83 H CA 0.344 56.413 56.048 0.035 0.000 1.184 83 H CB -0.235 29.488 29.762 -0.065 0.000 1.294 83 H HN 0.420 nan 8.280 nan 0.000 0.619 84 L N -0.731 120.722 121.223 0.383 0.000 2.375 84 L HA 0.028 4.369 4.340 0.002 0.000 0.215 84 L C 0.453 177.430 176.870 0.179 0.000 1.108 84 L CA 0.425 55.446 54.840 0.303 0.000 0.830 84 L CB 0.368 42.586 42.059 0.266 0.000 0.959 84 L HN 0.028 nan 8.230 nan 0.000 0.457 85 S N -2.294 113.500 115.700 0.157 0.000 2.638 85 S HA 0.233 4.704 4.470 0.002 0.000 0.302 85 S C 0.554 175.218 174.600 0.105 0.000 1.096 85 S CA -0.488 57.777 58.200 0.108 0.000 0.953 85 S CB 2.130 65.381 63.200 0.084 0.000 1.107 85 S HN -0.057 nan 8.310 nan 0.000 0.503 86 S N -0.342 115.407 115.700 0.081 0.000 2.505 86 S HA 0.189 4.660 4.470 0.002 0.000 0.216 86 S C -0.317 174.316 174.600 0.056 0.000 1.018 86 S CA 0.103 58.349 58.200 0.076 0.000 0.911 86 S CB 0.015 63.253 63.200 0.063 0.000 0.818 86 S HN 0.586 nan 8.310 nan 0.000 0.497 87 E N 1.941 122.170 120.200 0.047 0.000 2.546 87 E HA 0.401 4.752 4.350 0.002 0.000 0.227 87 E C -0.979 175.640 176.600 0.032 0.000 1.009 87 E CA -0.070 56.351 56.400 0.035 0.000 0.813 87 E CB 0.823 30.541 29.700 0.031 0.000 1.269 87 E HN 0.418 nan 8.360 nan 0.000 0.432 88 L N 1.086 122.324 121.223 0.025 0.000 2.418 88 L HA 0.590 4.931 4.340 0.002 0.000 0.265 88 L C 0.742 177.624 176.870 0.019 0.000 1.143 88 L CA -0.987 53.864 54.840 0.018 0.000 0.809 88 L CB 0.774 42.831 42.059 -0.004 0.000 1.124 88 L HN 0.370 nan 8.230 nan 0.000 0.456 89 A N 2.420 125.255 122.820 0.025 0.000 2.286 89 A HA 0.361 4.682 4.320 0.002 0.000 0.286 89 A C -0.150 177.449 177.584 0.026 0.000 1.097 89 A CA -0.710 51.342 52.037 0.024 0.000 0.821 89 A CB 0.404 19.419 19.000 0.026 0.000 1.076 89 A HN 0.771 nan 8.150 nan 0.000 0.490 90 K N 1.326 121.738 120.400 0.020 0.000 2.440 90 K HA 0.106 4.427 4.320 0.002 0.000 0.270 90 K C -2.245 174.383 176.600 0.046 0.000 0.980 90 K CA -0.704 55.596 56.287 0.022 0.000 0.953 90 K CB -0.090 32.417 32.500 0.011 0.000 0.925 90 K HN 0.249 nan 8.250 nan 0.000 0.497 91 P HA -0.289 nan 4.420 nan 0.000 0.216 91 P C 1.504 178.863 177.300 0.098 0.000 1.154 91 P CA 2.073 65.280 63.100 0.179 0.000 0.865 91 P CB 0.014 31.803 31.700 0.149 0.000 0.789 92 S N -1.509 114.195 115.700 0.005 0.000 2.383 92 S HA -0.107 4.364 4.470 0.002 0.000 0.227 92 S C 1.981 176.515 174.600 -0.110 0.000 1.026 92 S CA 1.356 59.509 58.200 -0.079 0.000 0.981 92 S CB -1.630 61.538 63.200 -0.052 0.000 0.818 92 S HN -0.030 nan 8.310 nan 0.000 0.472 93 V N 2.375 122.257 119.914 -0.054 0.000 2.453 93 V HA -0.021 4.100 4.120 0.002 0.000 0.247 93 V C 3.132 179.191 176.094 -0.059 0.000 1.048 93 V CA 1.459 63.730 62.300 -0.049 0.000 1.049 93 V CB -1.428 30.385 31.823 -0.017 0.000 0.672 93 V HN 0.661 nan 8.190 nan 0.000 0.457 94 A N -0.349 122.458 122.820 -0.022 0.000 1.902 94 A HA -0.261 4.060 4.320 0.002 0.000 0.217 94 A C 2.286 179.773 177.584 -0.160 0.000 1.181 94 A CA 2.304 54.356 52.037 0.025 0.000 0.623 94 A CB -0.511 18.622 19.000 0.222 0.000 0.818 94 A HN 0.499 nan 8.150 nan 0.000 0.443 95 M N -0.390 118.887 119.600 -0.538 0.000 2.080 95 M HA -0.212 4.269 4.480 0.002 0.000 0.260 95 M C 1.921 177.968 176.300 -0.421 0.000 1.068 95 M CA 2.652 57.376 55.300 -0.960 0.000 1.109 95 M CB -0.321 31.585 32.600 -1.156 0.000 1.342 95 M HN 0.486 nan 8.290 nan 0.000 0.405 96 D N 0.328 120.567 120.400 -0.269 0.000 2.092 96 D HA -0.190 4.451 4.640 0.002 0.000 0.193 96 D C 1.746 177.985 176.300 -0.101 0.000 0.994 96 D CA 2.021 55.929 54.000 -0.153 0.000 0.828 96 D CB -0.337 40.399 40.800 -0.107 0.000 0.963 96 D HN 0.540 nan 8.370 nan 0.000 0.450 97 I N -0.073 120.450 120.570 -0.079 0.000 2.252 97 I HA -0.221 3.950 4.170 0.002 0.000 0.245 97 I C 2.509 178.611 176.117 -0.024 0.000 1.102 97 I CA 0.554 61.833 61.300 -0.036 0.000 1.385 97 I CB -0.238 37.754 38.000 -0.013 0.000 1.064 97 I HN 0.112 nan 8.210 nan 0.000 0.414 98 L N 0.680 121.879 121.223 -0.039 0.000 2.079 98 L HA -0.257 4.084 4.340 0.002 0.000 0.210 98 L C 2.481 179.341 176.870 -0.017 0.000 1.081 98 L CA 1.500 56.331 54.840 -0.014 0.000 0.752 98 L CB -0.790 41.267 42.059 -0.004 0.000 0.896 98 L HN 0.446 nan 8.230 nan 0.000 0.433 99 N N 0.581 119.244 118.700 -0.060 0.000 2.171 99 N HA -0.178 4.563 4.740 0.002 0.000 0.184 99 N C 2.025 177.569 175.510 0.057 0.000 1.021 99 N CA 1.041 54.081 53.050 -0.015 0.000 0.854 99 N CB 0.110 38.554 38.487 -0.071 0.000 0.994 99 N HN 0.296 nan 8.380 nan 0.000 0.426 100 R N 0.255 120.763 120.500 0.013 0.000 2.096 100 R HA -0.025 4.316 4.340 0.002 0.000 0.235 100 R C 2.333 178.649 176.300 0.026 0.000 1.127 100 R CA 0.924 57.033 56.100 0.016 0.000 0.968 100 R CB -0.131 30.167 30.300 -0.004 0.000 0.861 100 R HN 0.092 nan 8.270 nan 0.000 0.440 101 V N 0.120 120.054 119.914 0.033 0.000 2.358 101 V HA -0.270 3.851 4.120 0.002 0.000 0.246 101 V C 1.909 178.026 176.094 0.037 0.000 1.047 101 V CA 1.726 64.042 62.300 0.027 0.000 1.035 101 V CB -0.579 31.259 31.823 0.025 0.000 0.658 101 V HN 0.312 nan 8.190 nan 0.000 0.452 102 Y N 1.031 121.297 120.300 -0.057 0.000 2.145 102 Y HA -0.259 4.291 4.550 0.001 0.000 0.286 102 Y C 2.716 178.594 175.900 -0.037 0.000 1.145 102 Y CA 1.914 59.973 58.100 -0.068 0.000 1.148 102 Y CB -0.270 38.133 38.460 -0.096 0.000 0.981 102 Y HN 0.198 nan 8.280 nan 0.000 0.507 103 Q N 0.126 119.907 119.800 -0.032 0.000 2.084 103 Q HA -0.126 4.215 4.340 0.002 0.000 0.202 103 Q C 2.570 178.496 176.000 -0.124 0.000 0.978 103 Q CA 1.497 57.232 55.803 -0.114 0.000 0.844 103 Q CB -1.278 27.468 28.738 0.014 0.000 0.898 103 Q HN 0.665 nan 8.270 nan 0.000 0.426 104 G N 0.904 109.668 108.800 -0.060 0.000 2.421 104 G HA2 -0.201 3.760 3.960 0.002 0.000 0.216 104 G HA3 -0.201 3.760 3.960 0.002 0.000 0.216 104 G C 1.588 176.478 174.900 -0.016 0.000 1.171 104 G CA 0.600 45.681 45.100 -0.032 0.000 0.775 104 G HN 0.271 nan 8.290 nan 0.000 0.543 105 L N 0.015 121.221 121.223 -0.027 0.000 2.093 105 L HA -0.012 4.329 4.340 0.002 0.000 0.208 105 L C 2.797 179.711 176.870 0.073 0.000 1.085 105 L CA 1.394 56.280 54.840 0.077 0.000 0.755 105 L CB -0.291 41.752 42.059 -0.027 0.000 0.904 105 L HN 0.218 nan 8.230 nan 0.000 0.435 106 K N 0.637 120.948 120.400 -0.148 0.000 2.025 106 K HA -0.190 4.131 4.320 0.002 0.000 0.207 106 K C 1.882 178.421 176.600 -0.102 0.000 1.049 106 K CA 1.490 57.669 56.287 -0.181 0.000 0.933 106 K CB 0.041 32.306 32.500 -0.392 0.000 0.714 106 K HN 0.325 nan 8.250 nan 0.000 0.438 107 E N 0.013 120.158 120.200 -0.092 0.000 2.265 107 E HA -0.149 4.202 4.350 0.002 0.000 0.196 107 E C 1.799 178.359 176.600 -0.067 0.000 0.996 107 E CA 0.706 57.066 56.400 -0.067 0.000 0.832 107 E CB 0.055 29.724 29.700 -0.052 0.000 0.756 107 E HN 0.237 nan 8.360 nan 0.000 0.491 108 R N -0.461 120.010 120.500 -0.049 0.000 2.313 108 R HA 0.026 4.367 4.340 0.002 0.000 0.199 108 R C 1.010 177.141 176.300 -0.281 0.000 0.958 108 R CA 0.581 56.619 56.100 -0.103 0.000 1.047 108 R CB 0.418 30.728 30.300 0.016 0.000 0.955 108 R HN 0.283 nan 8.270 nan 0.000 0.481 109 G N 0.083 108.753 108.800 -0.216 0.000 2.159 109 G HA2 -0.247 3.714 3.960 0.002 0.000 0.227 109 G HA3 -0.247 3.714 3.960 0.002 0.000 0.227 109 G C -0.009 174.722 174.900 -0.282 0.000 0.986 109 G CA -0.501 44.444 45.100 -0.258 0.000 0.651 109 G HN 0.142 nan 8.290 nan 0.000 0.523 110 F N 0.983 120.898 119.950 -0.059 0.000 2.380 110 F HA 0.417 4.946 4.527 0.003 0.000 0.325 110 F C 0.996 176.767 175.800 -0.047 0.000 1.136 110 F CA -0.770 57.203 58.000 -0.046 0.000 1.171 110 F CB 0.716 39.685 39.000 -0.051 0.000 1.230 110 F HN 0.060 nan 8.300 nan 0.000 0.554 111 N N 1.349 120.171 118.700 0.204 0.000 2.406 111 N HA 0.375 5.116 4.740 0.002 0.000 0.251 111 N C -1.689 173.891 175.510 0.117 0.000 1.069 111 N CA -0.136 52.986 53.050 0.119 0.000 0.947 111 N CB 0.592 39.148 38.487 0.116 0.000 1.111 111 N HN 0.280 nan 8.380 nan 0.000 0.497 112 V N 1.910 121.863 119.914 0.065 0.000 2.555 112 V HA 0.666 4.787 4.120 0.002 0.000 0.302 112 V C 0.820 176.998 176.094 0.140 0.000 1.038 112 V CA -0.831 61.498 62.300 0.048 0.000 0.887 112 V CB 1.597 33.354 31.823 -0.111 0.000 0.991 112 V HN 0.686 nan 8.190 nan 0.000 0.434 113 G N 2.894 111.733 108.800 0.064 0.000 2.511 113 G HA2 0.858 4.819 3.960 0.002 0.000 0.318 113 G HA3 0.858 4.819 3.960 0.002 0.000 0.318 113 G C -1.081 173.410 174.900 -0.682 0.000 1.210 113 G CA -0.776 44.267 45.100 -0.095 0.000 0.969 113 G HN 0.855 nan 8.290 nan 0.000 0.484 114 K N -1.362 118.547 120.400 -0.819 0.000 2.555 114 K HA 0.796 5.117 4.320 0.002 0.000 0.279 114 K C -1.104 175.124 176.600 -0.620 0.000 0.986 114 K CA -0.996 54.727 56.287 -0.941 0.000 0.880 114 K CB 2.038 34.083 32.500 -0.758 0.000 1.474 114 K HN 0.818 nan 8.250 nan 0.000 0.433 115 A N 1.291 123.797 122.820 -0.524 0.000 2.356 115 A HA 0.695 5.016 4.320 0.002 0.000 0.323 115 A C -2.567 174.809 177.584 -0.347 0.000 1.119 115 A CA -1.857 49.839 52.037 -0.568 0.000 0.790 115 A CB 0.603 19.065 19.000 -0.896 0.000 1.273 115 A HN 0.638 nan 8.150 nan 0.000 0.452 116 P HA 0.119 nan 4.420 nan 0.000 0.267 116 P C -0.826 176.535 177.300 0.102 0.000 1.200 116 P CA 0.279 63.366 63.100 -0.021 0.000 0.772 116 P CB 0.278 31.971 31.700 -0.012 0.000 0.855 117 F N 1.318 121.277 119.950 0.016 0.000 2.385 117 F HA 0.491 5.019 4.527 0.002 0.000 0.336 117 F C 1.200 176.948 175.800 -0.086 0.000 1.100 117 F CA 1.030 59.006 58.000 -0.040 0.000 1.116 117 F CB 0.824 39.771 39.000 -0.089 0.000 1.166 117 F HN 0.675 nan 8.300 nan 0.000 0.511 118 G N 3.380 111.566 108.800 -1.024 0.000 2.130 118 G HA2 -0.258 3.703 3.960 0.002 0.000 0.216 118 G HA3 -0.258 3.703 3.960 0.002 0.000 0.216 118 G C -0.964 173.412 174.900 -0.872 0.000 0.999 118 G CA -0.056 44.469 45.100 -0.959 0.000 0.686 118 G HN 0.721 nan 8.290 nan 0.000 0.515 119 Y N -1.623 118.411 120.300 -0.444 0.000 2.605 119 Y HA 0.699 5.250 4.550 0.002 0.000 0.343 119 Y C -0.052 175.644 175.900 -0.341 0.000 1.036 119 Y CA -1.569 56.333 58.100 -0.331 0.000 1.065 119 Y CB 1.148 39.523 38.460 -0.142 0.000 1.288 119 Y HN 0.078 nan 8.280 nan 0.000 0.481 120 Y N 1.485 121.870 120.300 0.142 0.000 2.313 120 Y HA 0.481 5.032 4.550 0.002 0.000 0.332 120 Y C -0.282 175.710 175.900 0.153 0.000 1.071 120 Y CA -1.012 57.148 58.100 0.100 0.000 1.169 120 Y CB 0.994 39.501 38.460 0.079 0.000 1.192 120 Y HN 0.260 nan 8.280 nan 0.000 0.487 121 K N 2.085 122.685 120.400 0.334 0.000 2.422 121 K HA 0.822 5.143 4.320 0.002 0.000 0.251 121 K C -0.969 175.881 176.600 0.416 0.000 0.933 121 K CA -1.117 55.370 56.287 0.332 0.000 0.798 121 K CB 2.380 35.056 32.500 0.295 0.000 1.238 121 K HN 0.647 nan 8.250 nan 0.000 0.428 122 A N 2.400 125.425 122.820 0.341 0.000 2.302 122 A HA 0.770 5.092 4.320 0.002 0.000 0.285 122 A C -0.664 177.189 177.584 0.448 0.000 1.105 122 A CA -0.324 51.881 52.037 0.280 0.000 0.816 122 A CB -0.081 19.006 19.000 0.145 0.000 1.067 122 A HN 0.694 nan 8.150 nan 0.000 0.489 123 F N -1.118 118.981 119.950 0.248 0.000 2.668 123 F HA 0.768 5.296 4.527 0.002 0.000 0.309 123 F C -0.947 174.957 175.800 0.174 0.000 1.117 123 F CA -1.046 57.115 58.000 0.267 0.000 0.951 123 F CB 1.628 40.840 39.000 0.354 0.000 1.323 123 F HN 0.437 nan 8.300 nan 0.000 0.451 124 K N 3.422 124.027 120.400 0.342 0.000 2.397 124 K HA 0.737 5.058 4.320 0.002 0.000 0.253 124 K C -1.688 175.155 176.600 0.405 0.000 0.932 124 K CA -0.752 55.683 56.287 0.247 0.000 0.795 124 K CB 2.953 35.590 32.500 0.229 0.000 1.159 124 K HN 0.841 nan 8.250 nan 0.000 0.424 125 I N 0.353 121.083 120.570 0.268 0.000 2.894 125 I HA 0.335 4.506 4.170 0.002 0.000 0.302 125 I C -1.454 174.531 176.117 -0.219 0.000 1.188 125 I CA -0.456 60.877 61.300 0.054 0.000 1.014 125 I CB 2.411 40.539 38.000 0.214 0.000 1.242 125 I HN 0.567 nan 8.210 nan 0.000 0.430 126 S N 6.023 121.387 115.700 -0.560 0.000 2.774 126 S HA 0.339 4.810 4.470 0.002 0.000 0.297 126 S C -0.921 173.485 174.600 -0.324 0.000 1.143 126 S CA -0.506 57.402 58.200 -0.487 0.000 1.090 126 S CB 0.619 63.343 63.200 -0.792 0.000 1.019 126 S HN 0.719 nan 8.310 nan 0.000 0.482 127 C N 5.885 125.072 119.300 -0.189 0.000 2.514 127 C HA 0.447 4.908 4.460 0.002 0.000 0.392 127 C C 1.669 176.539 174.990 -0.199 0.000 1.294 127 C CA -0.236 58.692 59.018 -0.150 0.000 1.957 127 C CB -0.492 27.198 27.740 -0.083 0.000 2.541 127 C HN 1.084 nan 8.230 nan 0.000 0.569 128 K N 3.161 123.406 120.400 -0.258 0.000 2.209 128 K HA 0.044 4.365 4.320 0.002 0.000 0.204 128 K C 1.616 177.919 176.600 -0.495 0.000 1.048 128 K CA 1.179 57.212 56.287 -0.424 0.000 0.940 128 K CB -0.195 31.968 32.500 -0.560 0.000 0.729 128 K HN 1.186 nan 8.250 nan 0.000 0.451 129 G N 1.913 110.539 108.800 -0.290 0.000 2.153 129 G HA2 -0.236 3.725 3.960 0.002 0.000 0.252 129 G HA3 -0.236 3.725 3.960 0.002 0.000 0.252 129 G C -0.153 174.657 174.900 -0.150 0.000 0.994 129 G CA 0.167 45.151 45.100 -0.193 0.000 0.698 129 G HN 0.323 nan 8.290 nan 0.000 0.521 130 H N -0.138 118.927 119.070 -0.007 0.000 2.546 130 H HA 0.256 4.813 4.556 0.001 0.000 0.365 130 H C -0.916 174.423 175.328 0.019 0.000 1.220 130 H CA -1.216 54.837 56.048 0.009 0.000 1.386 130 H CB 0.295 30.074 29.762 0.028 0.000 1.510 130 H HN 0.002 nan 8.280 nan 0.000 0.591 131 P HA -0.115 nan 4.420 nan 0.000 0.216 131 P C 1.011 178.359 177.300 0.080 0.000 1.150 131 P CA 1.355 64.507 63.100 0.087 0.000 0.843 131 P CB 0.277 32.014 31.700 0.062 0.000 0.787 132 L N -2.415 118.872 121.223 0.107 0.000 2.700 132 L HA 0.293 4.634 4.340 0.002 0.000 0.234 132 L C 1.882 178.819 176.870 0.111 0.000 1.156 132 L CA -0.067 54.824 54.840 0.084 0.000 0.946 132 L CB -0.361 41.736 42.059 0.062 0.000 1.216 132 L HN -0.107 nan 8.230 nan 0.000 0.493 133 A N 0.001 122.907 122.820 0.142 0.000 2.119 133 A HA -0.016 4.305 4.320 0.002 0.000 0.217 133 A C 0.701 178.334 177.584 0.081 0.000 1.153 133 A CA 0.819 52.943 52.037 0.145 0.000 0.692 133 A CB -0.094 18.954 19.000 0.079 0.000 0.799 133 A HN 0.425 nan 8.150 nan 0.000 0.458 134 E N -0.404 119.827 120.200 0.051 0.000 2.216 134 E HA 0.644 4.995 4.350 0.002 0.000 0.260 134 E C -1.597 175.016 176.600 0.022 0.000 0.880 134 E CA -0.249 56.168 56.400 0.029 0.000 0.765 134 E CB 1.665 31.372 29.700 0.013 0.000 1.174 134 E HN 0.291 nan 8.360 nan 0.000 0.417 135 L N 1.668 122.901 121.223 0.018 0.000 2.434 135 L HA 0.538 4.879 4.340 0.002 0.000 0.260 135 L C -0.457 176.418 176.870 0.009 0.000 0.983 135 L CA -0.917 53.929 54.840 0.011 0.000 0.820 135 L CB 2.306 44.369 42.059 0.006 0.000 1.361 135 L HN 0.506 nan 8.230 nan 0.000 0.410 136 S N 1.709 117.413 115.700 0.008 0.000 2.536 136 S HA 0.848 5.319 4.470 0.002 0.000 0.298 136 S C -0.826 173.781 174.600 0.011 0.000 1.083 136 S CA -0.979 57.227 58.200 0.010 0.000 0.995 136 S CB 2.500 65.705 63.200 0.008 0.000 1.058 136 S HN 0.548 nan 8.310 nan 0.000 0.488 137 R N 1.042 121.550 120.500 0.015 0.000 2.584 137 R HA 0.548 4.890 4.340 0.002 0.000 0.276 137 R C -1.362 174.951 176.300 0.020 0.000 1.046 137 R CA -0.499 55.609 56.100 0.014 0.000 0.906 137 R CB 1.870 32.175 30.300 0.008 0.000 1.215 137 R HN 0.789 nan 8.270 nan 0.000 0.449 138 T N 3.325 117.890 114.554 0.019 0.000 2.770 138 T HA 0.587 4.938 4.350 0.002 0.000 0.283 138 T C -0.181 174.531 174.700 0.019 0.000 0.988 138 T CA -0.440 61.673 62.100 0.023 0.000 0.957 138 T CB 0.789 69.670 68.868 0.022 0.000 0.930 138 T HN 0.240 nan 8.240 nan 0.000 0.443 139 I N 4.319 124.902 120.570 0.021 0.000 2.418 139 I HA 0.572 4.743 4.170 0.002 0.000 0.287 139 I C -0.105 176.022 176.117 0.018 0.000 1.008 139 I CA -0.881 60.429 61.300 0.017 0.000 1.104 139 I CB 1.702 39.712 38.000 0.015 0.000 1.264 139 I HN 0.448 nan 8.210 nan 0.000 0.438 140 V N 4.092 124.015 119.914 0.015 0.000 3.130 140 V HA 0.815 4.936 4.120 0.002 0.000 0.310 140 V C -2.729 173.371 176.094 0.011 0.000 1.158 140 V CA -2.187 60.121 62.300 0.014 0.000 1.029 140 V CB 2.011 33.843 31.823 0.015 0.000 1.057 140 V HN 0.552 nan 8.190 nan 0.000 0.436 141 P HA 0.190 nan 4.420 nan 0.000 0.271 141 P C -0.551 176.753 177.300 0.006 0.000 1.218 141 P CA 0.069 63.173 63.100 0.007 0.000 0.780 141 P CB 0.525 32.228 31.700 0.006 0.000 0.901 142 E N 1.924 122.127 120.200 0.005 0.000 2.328 142 E HA 0.021 4.372 4.350 0.002 0.000 0.265 142 E C 0.333 176.936 176.600 0.004 0.000 1.057 142 E CA 0.518 56.920 56.400 0.005 0.000 0.916 142 E CB 0.566 30.268 29.700 0.004 0.000 0.993 142 E HN 0.496 nan 8.360 nan 0.000 0.446 143 E N 0.000 120.203 120.200 0.005 0.000 2.725 143 E HA 0.000 4.351 4.350 0.002 0.000 0.291 143 E CA 0.000 56.403 56.400 0.005 0.000 0.976 143 E CB 0.000 29.703 29.700 0.006 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440