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 1k26_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVTSGVLVE NGKVLLVKHK RLGVYIYPGG HVEHNETPIE AVKREFEEET DATA SEQUENCE GIVVEPIGFT YGIIDENAVE RPMPLVILEE VVKYPEETHI HFDLIYLVKR DATA SEQUENCE VGGDLKNGEW IDVREIDRIE TFPNVRKVVS LALSTLYRLG KISKLAAALE 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.439 32.600 -0.268 0.000 1.302 2 I N 4.836 125.397 120.570 -0.016 0.000 2.395 2 I HA 0.529 4.699 4.170 0.001 0.000 0.289 2 I C -0.056 176.064 176.117 0.005 0.000 1.023 2 I CA -0.631 60.717 61.300 0.079 0.000 1.350 2 I CB 1.136 39.187 38.000 0.086 0.000 1.409 2 I HN 0.503 nan 8.210 nan 0.000 0.507 3 V N 2.136 122.072 119.914 0.036 0.000 3.158 3 V HA 0.787 4.907 4.120 0.001 0.000 0.311 3 V C -0.564 175.574 176.094 0.074 0.000 1.181 3 V CA -0.444 61.859 62.300 0.005 0.000 1.054 3 V CB 2.068 33.821 31.823 -0.116 0.000 1.085 3 V HN 0.727 nan 8.190 nan 0.000 0.446 4 T N 0.339 114.945 114.554 0.087 0.000 2.900 4 T HA 0.758 5.109 4.350 0.001 0.000 0.303 4 T C -0.844 173.929 174.700 0.121 0.000 1.142 4 T CA -0.117 62.060 62.100 0.129 0.000 1.007 4 T CB 1.855 70.849 68.868 0.210 0.000 1.156 4 T HN 1.197 nan 8.240 nan 0.000 0.490 5 S N 0.707 116.480 115.700 0.120 0.000 2.569 5 S HA 0.810 5.281 4.470 0.001 0.000 0.280 5 S C -0.374 174.307 174.600 0.135 0.000 1.111 5 S CA -0.868 57.398 58.200 0.111 0.000 0.887 5 S CB 1.935 65.157 63.200 0.037 0.000 1.095 5 S HN 1.048 nan 8.310 nan 0.000 0.476 6 G N 0.607 109.546 108.800 0.231 0.000 2.544 6 G HA2 0.576 4.537 3.960 0.001 0.000 0.313 6 G HA3 0.576 4.537 3.960 0.001 0.000 0.313 6 G C -1.261 173.838 174.900 0.331 0.000 1.316 6 G CA -0.484 44.803 45.100 0.312 0.000 0.944 6 G HN 0.575 nan 8.290 nan 0.000 0.489 7 V N 3.467 123.477 119.914 0.160 0.000 2.333 7 V HA 0.397 4.518 4.120 0.001 0.000 0.274 7 V C -0.430 175.773 176.094 0.183 0.000 1.028 7 V CA -0.680 61.716 62.300 0.161 0.000 0.851 7 V CB 1.083 32.925 31.823 0.032 0.000 1.000 7 V HN 0.607 nan 8.190 nan 0.000 0.456 8 L N 7.428 128.805 121.223 0.258 0.000 2.316 8 L HA 0.702 5.043 4.340 0.001 0.000 0.280 8 L C -0.626 176.430 176.870 0.309 0.000 1.006 8 L CA 0.031 55.010 54.840 0.232 0.000 0.836 8 L CB 1.682 43.903 42.059 0.270 0.000 1.221 8 L HN 0.406 nan 8.230 nan 0.000 0.418 9 V N 4.872 124.954 119.914 0.280 0.000 2.487 9 V HA 0.589 4.710 4.120 0.001 0.000 0.298 9 V C -0.504 175.738 176.094 0.247 0.000 1.028 9 V CA -0.579 61.899 62.300 0.297 0.000 0.860 9 V CB 1.724 33.661 31.823 0.190 0.000 0.991 9 V HN 0.753 nan 8.190 nan 0.000 0.427 10 E N 3.732 124.069 120.200 0.229 0.000 2.275 10 E HA 0.404 4.754 4.350 0.001 0.000 0.270 10 E C -0.714 175.844 176.600 -0.071 0.000 0.882 10 E CA -0.853 55.553 56.400 0.009 0.000 0.758 10 E CB 1.585 31.183 29.700 -0.171 0.000 1.195 10 E HN 0.689 nan 8.360 nan 0.000 0.419 11 N N 1.724 120.394 118.700 -0.051 0.000 2.714 11 N HA -0.235 4.506 4.740 0.001 0.000 0.252 11 N C 0.626 176.124 175.510 -0.019 0.000 1.014 11 N CA 1.389 54.407 53.050 -0.054 0.000 0.735 11 N CB -1.163 37.254 38.487 -0.117 0.000 0.924 11 N HN 1.067 nan 8.380 nan 0.000 0.540 12 G N -1.230 107.586 108.800 0.027 0.000 2.155 12 G HA2 -0.352 3.609 3.960 0.001 0.000 0.257 12 G HA3 -0.352 3.609 3.960 0.001 0.000 0.257 12 G C -0.076 174.871 174.900 0.078 0.000 0.983 12 G CA 1.026 46.154 45.100 0.047 0.000 0.676 12 G HN 0.575 nan 8.290 nan 0.000 0.528 13 K N -0.594 119.879 120.400 0.121 0.000 2.422 13 K HA 0.668 4.989 4.320 0.001 0.000 0.251 13 K C -0.950 175.896 176.600 0.409 0.000 0.933 13 K CA -0.877 55.548 56.287 0.229 0.000 0.798 13 K CB 3.288 35.927 32.500 0.232 0.000 1.238 13 K HN 0.229 nan 8.250 nan 0.000 0.428 14 V N 4.001 124.120 119.914 0.341 0.000 2.513 14 V HA 0.343 4.464 4.120 0.001 0.000 0.299 14 V C -1.102 175.055 176.094 0.105 0.000 1.035 14 V CA -1.032 61.435 62.300 0.278 0.000 0.889 14 V CB 1.476 33.409 31.823 0.183 0.000 0.988 14 V HN 0.608 nan 8.190 nan 0.000 0.440 15 L N 8.075 129.193 121.223 -0.176 0.000 2.278 15 L HA 0.540 4.881 4.340 0.001 0.000 0.287 15 L C -0.690 176.023 176.870 -0.261 0.000 1.072 15 L CA 0.591 55.091 54.840 -0.567 0.000 0.819 15 L CB 0.202 41.616 42.059 -1.075 0.000 1.176 15 L HN 0.612 nan 8.230 nan 0.000 0.435 16 L N 5.718 126.822 121.223 -0.197 0.000 2.323 16 L HA 0.804 5.145 4.340 0.001 0.000 0.265 16 L C -0.474 176.376 176.870 -0.033 0.000 1.012 16 L CA -1.169 53.628 54.840 -0.072 0.000 0.820 16 L CB 2.054 44.135 42.059 0.036 0.000 1.334 16 L HN 0.459 nan 8.230 nan 0.000 0.427 17 V N -1.584 118.312 119.914 -0.030 0.000 3.046 17 V HA 0.547 4.667 4.120 0.001 0.000 0.316 17 V C -0.531 175.522 176.094 -0.069 0.000 1.104 17 V CA -1.205 61.063 62.300 -0.053 0.000 1.006 17 V CB 1.758 33.481 31.823 -0.167 0.000 1.058 17 V HN 0.631 nan 8.190 nan 0.000 0.440 18 K N 1.936 122.238 120.400 -0.164 0.000 2.322 18 K HA 0.261 4.581 4.320 0.001 0.000 0.283 18 K C 0.055 176.566 176.600 -0.148 0.000 1.042 18 K CA -0.420 55.693 56.287 -0.289 0.000 0.958 18 K CB 0.232 32.554 32.500 -0.298 0.000 0.984 18 K HN 0.881 nan 8.250 nan 0.000 0.473 19 H N 3.574 122.534 119.070 -0.184 0.000 3.001 19 H HA -0.054 4.502 4.556 0.001 0.000 0.334 19 H C 0.519 175.799 175.328 -0.081 0.000 1.034 19 H CA 1.208 57.183 56.048 -0.121 0.000 1.420 19 H CB 0.744 30.466 29.762 -0.067 0.000 1.405 19 H HN 0.566 nan 8.280 nan 0.000 0.593 20 K N 3.729 123.948 120.400 -0.302 0.000 2.152 20 K HA -0.159 4.161 4.320 0.001 0.000 0.206 20 K C 1.891 178.541 176.600 0.083 0.000 1.048 20 K CA 1.555 57.777 56.287 -0.109 0.000 0.933 20 K CB 0.297 32.693 32.500 -0.174 0.000 0.721 20 K HN 0.605 nan 8.250 nan 0.000 0.447 21 R N -0.602 120.115 120.500 0.361 0.000 2.221 21 R HA 0.187 4.527 4.340 0.001 0.000 0.195 21 R C 1.929 178.398 176.300 0.282 0.000 0.956 21 R CA 0.124 56.411 56.100 0.312 0.000 1.064 21 R CB 0.306 30.808 30.300 0.337 0.000 1.049 21 R HN 0.046 nan 8.270 nan 0.000 0.534 22 L N -0.703 120.704 121.223 0.307 0.000 2.513 22 L HA 0.284 4.625 4.340 0.001 0.000 0.222 22 L C 1.451 178.336 176.870 0.025 0.000 1.096 22 L CA 0.639 55.499 54.840 0.034 0.000 0.857 22 L CB 0.231 42.143 42.059 -0.246 0.000 1.026 22 L HN 0.465 nan 8.230 nan 0.000 0.469 23 G N 0.480 109.318 108.800 0.063 0.000 2.396 23 G HA2 -0.336 3.624 3.960 0.001 0.000 0.242 23 G HA3 -0.336 3.624 3.960 0.001 0.000 0.242 23 G C 0.617 175.412 174.900 -0.174 0.000 1.069 23 G CA 0.356 45.419 45.100 -0.062 0.000 0.633 23 G HN 0.265 nan 8.290 nan 0.000 0.517 24 V N -0.868 118.995 119.914 -0.085 0.000 3.032 24 V HA 0.468 4.589 4.120 0.001 0.000 0.307 24 V C 0.810 176.832 176.094 -0.121 0.000 1.097 24 V CA -0.867 61.381 62.300 -0.088 0.000 1.191 24 V CB 0.136 31.974 31.823 0.027 0.000 0.964 24 V HN 0.393 nan 8.190 nan 0.000 0.494 25 Y N 4.027 124.343 120.300 0.027 0.000 2.425 25 Y HA 0.618 5.169 4.550 0.001 0.000 0.331 25 Y C 0.506 176.370 175.900 -0.059 0.000 1.157 25 Y CA 0.501 58.589 58.100 -0.020 0.000 1.372 25 Y CB 0.856 39.297 38.460 -0.033 0.000 1.253 25 Y HN 0.786 nan 8.280 nan 0.000 0.536 26 I N 2.346 122.914 120.570 -0.004 0.000 3.004 26 I HA 0.298 4.469 4.170 0.001 0.000 0.305 26 I C -1.313 174.655 176.117 -0.247 0.000 1.312 26 I CA -1.339 59.814 61.300 -0.245 0.000 0.992 26 I CB 1.662 39.508 38.000 -0.258 0.000 1.282 26 I HN 0.473 nan 8.210 nan 0.000 0.449 27 Y N 3.226 123.525 120.300 -0.001 0.000 2.480 27 Y HA 0.387 4.937 4.550 0.001 0.000 0.338 27 Y C -2.343 173.475 175.900 -0.137 0.000 1.220 27 Y CA -2.542 55.531 58.100 -0.045 0.000 1.430 27 Y CB -1.095 37.386 38.460 0.035 0.000 1.311 27 Y HN 0.266 nan 8.280 nan 0.000 0.575 28 P HA 0.364 nan 4.420 nan 0.000 0.269 28 P C 0.211 177.483 177.300 -0.047 0.000 1.209 28 P CA 0.483 63.427 63.100 -0.261 0.000 0.776 28 P CB 0.956 32.184 31.700 -0.787 0.000 0.876 29 G N -0.429 108.335 108.800 -0.060 0.000 2.323 29 G HA2 0.578 4.539 3.960 0.001 0.000 0.291 29 G HA3 0.578 4.539 3.960 0.001 0.000 0.291 29 G C -1.021 173.853 174.900 -0.044 0.000 1.278 29 G CA 0.061 45.170 45.100 0.014 0.000 0.860 29 G HN 0.797 nan 8.290 nan 0.000 0.504 30 G N -2.123 106.670 108.800 -0.011 0.000 2.317 30 G HA2 0.514 4.475 3.960 0.001 0.000 0.293 30 G HA3 0.514 4.475 3.960 0.001 0.000 0.293 30 G C -1.122 173.810 174.900 0.054 0.000 1.287 30 G CA -0.626 44.443 45.100 -0.052 0.000 0.850 30 G HN 0.938 nan 8.290 nan 0.000 0.515 31 H N -1.042 117.957 119.070 -0.118 0.000 2.707 31 H HA 0.376 4.932 4.556 0.001 0.000 0.359 31 H C 0.041 175.325 175.328 -0.074 0.000 1.113 31 H CA -0.478 55.496 56.048 -0.123 0.000 1.422 31 H CB 1.580 31.259 29.762 -0.138 0.000 1.443 31 H HN 0.228 nan 8.280 nan 0.000 0.591 32 V N 3.621 123.577 119.914 0.070 0.000 2.432 32 V HA 0.012 4.133 4.120 0.001 0.000 0.271 32 V C 0.388 176.482 176.094 0.001 0.000 1.046 32 V CA -0.290 62.036 62.300 0.043 0.000 0.945 32 V CB 0.712 32.572 31.823 0.060 0.000 0.992 32 V HN 0.775 nan 8.190 nan 0.000 0.471 33 E N 3.297 123.483 120.200 -0.023 0.000 2.374 33 E HA 0.151 4.502 4.350 0.001 0.000 0.260 33 E C 0.663 177.239 176.600 -0.039 0.000 1.101 33 E CA -0.557 55.785 56.400 -0.097 0.000 0.907 33 E CB 0.595 30.254 29.700 -0.069 0.000 1.014 33 E HN 0.624 nan 8.360 nan 0.000 0.427 34 H N 1.781 120.860 119.070 0.015 0.000 2.390 34 H HA -0.146 4.410 4.556 0.001 0.000 0.298 34 H C 1.342 176.675 175.328 0.009 0.000 1.106 34 H CA 1.477 57.530 56.048 0.009 0.000 1.297 34 H CB -0.195 29.570 29.762 0.006 0.000 1.375 34 H HN 0.505 nan 8.280 nan 0.000 0.509 35 N N 1.527 120.301 118.700 0.123 0.000 2.421 35 N HA -0.069 4.672 4.740 0.001 0.000 0.201 35 N C -0.016 175.520 175.510 0.043 0.000 1.198 35 N CA 0.123 53.215 53.050 0.070 0.000 0.838 35 N CB 0.137 38.655 38.487 0.052 0.000 1.011 35 N HN 0.676 nan 8.380 nan 0.000 0.463 36 E N -1.340 118.886 120.200 0.043 0.000 2.433 36 E HA 0.331 4.681 4.350 0.001 0.000 0.278 36 E C -1.099 175.522 176.600 0.036 0.000 0.976 36 E CA -1.030 55.388 56.400 0.029 0.000 0.793 36 E CB 0.966 30.676 29.700 0.017 0.000 1.311 36 E HN 0.037 nan 8.360 nan 0.000 0.460 37 T N -1.954 112.617 114.554 0.028 0.000 2.899 37 T HA 0.308 4.658 4.350 0.001 0.000 0.284 37 T C -1.952 172.774 174.700 0.043 0.000 1.004 37 T CA -1.801 60.322 62.100 0.037 0.000 1.043 37 T CB 1.260 70.142 68.868 0.024 0.000 1.013 37 T HN 0.201 nan 8.240 nan 0.000 0.518 38 P HA -0.056 nan 4.420 nan 0.000 0.218 38 P C 1.616 178.933 177.300 0.028 0.000 1.148 38 P CA 0.609 63.784 63.100 0.125 0.000 0.822 38 P CB -0.060 31.790 31.700 0.250 0.000 0.784 39 I N -0.172 120.359 120.570 -0.066 0.000 2.179 39 I HA -0.205 3.966 4.170 0.001 0.000 0.242 39 I C 2.034 178.070 176.117 -0.135 0.000 1.088 39 I CA 1.769 62.932 61.300 -0.228 0.000 1.357 39 I CB -1.445 36.444 38.000 -0.184 0.000 1.051 39 I HN 0.139 nan 8.210 nan 0.000 0.409 40 E N 0.906 121.069 120.200 -0.063 0.000 2.106 40 E HA -0.144 4.206 4.350 0.001 0.000 0.192 40 E C 2.347 178.935 176.600 -0.019 0.000 0.984 40 E CA 1.270 57.647 56.400 -0.038 0.000 0.806 40 E CB -0.119 29.570 29.700 -0.017 0.000 0.750 40 E HN 0.478 nan 8.360 nan 0.000 0.458 41 A N 0.957 123.777 122.820 -0.001 0.000 1.902 41 A HA -0.142 4.179 4.320 0.001 0.000 0.217 41 A C 2.416 180.019 177.584 0.031 0.000 1.181 41 A CA 1.236 53.284 52.037 0.019 0.000 0.623 41 A CB -0.736 18.288 19.000 0.040 0.000 0.818 41 A HN 0.221 nan 8.150 nan 0.000 0.443 42 V N -0.035 119.896 119.914 0.028 0.000 2.515 42 V HA -0.211 3.910 4.120 0.001 0.000 0.250 42 V C 2.283 178.422 176.094 0.075 0.000 1.058 42 V CA 2.498 64.840 62.300 0.070 0.000 1.064 42 V CB -0.527 31.336 31.823 0.068 0.000 0.675 42 V HN 0.611 nan 8.190 nan 0.000 0.461 43 K N -0.262 120.140 120.400 0.002 0.000 2.057 43 K HA -0.178 4.143 4.320 0.001 0.000 0.206 43 K C 2.372 179.003 176.600 0.052 0.000 1.050 43 K CA 1.702 57.991 56.287 0.003 0.000 0.935 43 K CB -0.309 32.164 32.500 -0.044 0.000 0.715 43 K HN 0.413 nan 8.250 nan 0.000 0.439 44 R N 1.822 122.341 120.500 0.031 0.000 2.073 44 R HA -0.159 4.182 4.340 0.001 0.000 0.234 44 R C 1.786 178.110 176.300 0.039 0.000 1.134 44 R CA 1.730 57.847 56.100 0.027 0.000 0.952 44 R CB -0.003 30.301 30.300 0.007 0.000 0.850 44 R HN 0.223 nan 8.270 nan 0.000 0.433 45 E N -0.451 119.775 120.200 0.043 0.000 2.106 45 E HA -0.206 4.145 4.350 0.001 0.000 0.192 45 E C 1.807 178.429 176.600 0.037 0.000 0.984 45 E CA 1.262 57.673 56.400 0.018 0.000 0.806 45 E CB -0.199 29.505 29.700 0.005 0.000 0.750 45 E HN 0.338 nan 8.360 nan 0.000 0.458 46 F N 1.809 121.741 119.950 -0.029 0.000 2.134 46 F HA -0.194 4.333 4.527 0.001 0.000 0.299 46 F C 2.489 178.270 175.800 -0.032 0.000 1.097 46 F CA 1.686 59.669 58.000 -0.029 0.000 1.264 46 F CB 0.194 39.182 39.000 -0.020 0.000 1.001 46 F HN -0.049 nan 8.300 nan 0.000 0.479 47 E N 0.147 120.488 120.200 0.235 0.000 2.047 47 E HA -0.222 4.129 4.350 0.001 0.000 0.191 47 E C 1.995 178.627 176.600 0.053 0.000 0.987 47 E CA 1.531 58.016 56.400 0.142 0.000 0.799 47 E CB -0.182 29.573 29.700 0.091 0.000 0.752 47 E HN 0.525 nan 8.360 nan 0.000 0.449 48 E N 0.309 120.520 120.200 0.019 0.000 2.077 48 E HA -0.208 4.142 4.350 0.001 0.000 0.193 48 E C 1.990 178.560 176.600 -0.050 0.000 0.989 48 E CA 1.375 57.764 56.400 -0.018 0.000 0.800 48 E CB -0.030 29.651 29.700 -0.032 0.000 0.746 48 E HN 0.393 nan 8.360 nan 0.000 0.452 49 E N -0.530 119.618 120.200 -0.087 0.000 2.299 49 E HA -0.065 4.286 4.350 0.001 0.000 0.193 49 E C 1.748 178.257 176.600 -0.151 0.000 0.998 49 E CA 1.417 57.733 56.400 -0.140 0.000 0.851 49 E CB 0.335 29.912 29.700 -0.205 0.000 0.795 49 E HN 0.293 nan 8.360 nan 0.000 0.492 50 T N -5.212 109.264 114.554 -0.130 0.000 2.966 50 T HA 0.329 4.680 4.350 0.001 0.000 0.254 50 T C 1.546 176.246 174.700 -0.000 0.000 0.961 50 T CA 0.360 62.397 62.100 -0.105 0.000 0.915 50 T CB 1.032 69.790 68.868 -0.184 0.000 1.186 50 T HN 0.190 nan 8.240 nan 0.000 0.505 51 G N 1.699 110.522 108.800 0.039 0.000 2.195 51 G HA2 -0.158 3.802 3.960 0.001 0.000 0.246 51 G HA3 -0.158 3.802 3.960 0.001 0.000 0.246 51 G C -0.028 174.937 174.900 0.108 0.000 0.984 51 G CA 0.041 45.178 45.100 0.062 0.000 0.633 51 G HN 0.562 nan 8.290 nan 0.000 0.525 52 I N 1.550 122.228 120.570 0.180 0.000 2.428 52 I HA 0.456 4.626 4.170 0.001 0.000 0.289 52 I C 0.750 176.975 176.117 0.180 0.000 1.019 52 I CA -0.731 60.699 61.300 0.216 0.000 1.351 52 I CB 1.418 39.624 38.000 0.344 0.000 1.412 52 I HN -0.104 nan 8.210 nan 0.000 0.513 53 V N 6.886 126.841 119.914 0.068 0.000 2.394 53 V HA 0.496 4.617 4.120 0.001 0.000 0.282 53 V C 0.238 176.273 176.094 -0.098 0.000 1.031 53 V CA -0.538 61.764 62.300 0.002 0.000 0.881 53 V CB 1.763 33.588 31.823 0.004 0.000 0.982 53 V HN 0.613 nan 8.190 nan 0.000 0.451 54 V N 1.986 121.786 119.914 -0.190 0.000 3.155 54 V HA 0.944 5.064 4.120 0.001 0.000 0.313 54 V C -1.003 174.975 176.094 -0.194 0.000 1.162 54 V CA -0.906 61.224 62.300 -0.283 0.000 1.048 54 V CB 2.329 33.772 31.823 -0.634 0.000 1.092 54 V HN 0.772 nan 8.190 nan 0.000 0.447 55 E N 1.465 121.557 120.200 -0.179 0.000 2.246 55 E HA 0.675 5.026 4.350 0.001 0.000 0.266 55 E C -3.058 173.453 176.600 -0.148 0.000 0.880 55 E CA -2.282 54.033 56.400 -0.142 0.000 0.762 55 E CB 2.478 32.118 29.700 -0.101 0.000 1.180 55 E HN 0.649 nan 8.360 nan 0.000 0.416 56 P HA 0.235 nan 4.420 nan 0.000 0.271 56 P C -0.624 176.628 177.300 -0.080 0.000 1.216 56 P CA 0.055 63.056 63.100 -0.164 0.000 0.776 56 P CB 0.367 31.817 31.700 -0.416 0.000 0.881 57 I N -0.609 119.957 120.570 -0.005 0.000 3.108 57 I HA 0.989 5.160 4.170 0.001 0.000 0.312 57 I C 0.108 176.263 176.117 0.063 0.000 1.095 57 I CA -1.034 60.270 61.300 0.006 0.000 1.000 57 I CB 2.361 40.359 38.000 -0.003 0.000 1.229 57 I HN 0.534 nan 8.210 nan 0.000 0.454 58 G N 1.467 110.295 108.800 0.046 0.000 2.336 58 G HA2 0.248 4.209 3.960 0.001 0.000 0.300 58 G HA3 0.248 4.209 3.960 0.001 0.000 0.300 58 G C -1.901 173.032 174.900 0.054 0.000 1.375 58 G CA -0.972 44.181 45.100 0.087 0.000 0.885 58 G HN 0.739 nan 8.290 nan 0.000 0.599 59 F N 2.056 121.986 119.950 -0.032 0.000 2.529 59 F HA 0.554 5.084 4.527 0.004 0.000 0.365 59 F C 1.001 176.742 175.800 -0.100 0.000 1.102 59 F CA 1.060 59.008 58.000 -0.088 0.000 1.271 59 F CB 0.995 39.912 39.000 -0.138 0.000 1.120 59 F HN 0.728 nan 8.300 nan 0.000 0.579 60 T N 2.258 116.134 114.554 -1.129 0.000 2.916 60 T HA 0.300 4.650 4.350 0.001 0.000 0.305 60 T C 0.109 174.179 174.700 -1.050 0.000 1.119 60 T CA -0.578 61.081 62.100 -0.734 0.000 1.008 60 T CB 0.916 69.608 68.868 -0.294 0.000 1.129 60 T HN 0.574 nan 8.240 nan 0.000 0.480 61 Y N 1.404 121.496 120.300 -0.346 0.000 2.395 61 Y HA 0.324 4.873 4.550 -0.001 0.000 0.293 61 Y C 2.227 178.046 175.900 -0.134 0.000 1.123 61 Y CA 0.987 59.010 58.100 -0.129 0.000 1.227 61 Y CB 0.063 38.572 38.460 0.081 0.000 1.012 61 Y HN 1.175 nan 8.280 nan 0.000 0.552 62 G N 0.551 109.353 108.800 0.003 0.000 2.145 62 G HA2 -0.225 3.736 3.960 0.001 0.000 0.176 62 G HA3 -0.225 3.736 3.960 0.001 0.000 0.176 62 G C -0.211 174.703 174.900 0.024 0.000 1.013 62 G CA -0.404 44.686 45.100 -0.017 0.000 0.689 62 G HN 0.204 nan 8.290 nan 0.000 0.506 63 I N 0.968 121.569 120.570 0.053 0.000 2.396 63 I HA 0.588 4.759 4.170 0.001 0.000 0.289 63 I C 0.504 176.635 176.117 0.023 0.000 1.056 63 I CA -0.190 61.134 61.300 0.041 0.000 1.365 63 I CB 1.132 39.164 38.000 0.053 0.000 1.407 63 I HN 0.262 nan 8.210 nan 0.000 0.509 64 I N 7.102 127.680 120.570 0.013 0.000 2.667 64 I HA 0.314 4.484 4.170 0.001 0.000 0.288 64 I C -1.854 174.266 176.117 0.004 0.000 1.267 64 I CA -0.182 61.122 61.300 0.007 0.000 1.055 64 I CB 1.522 39.522 38.000 -0.001 0.000 1.294 64 I HN 0.722 nan 8.210 nan 0.000 0.429 65 D N 3.820 124.222 120.400 0.004 0.000 3.057 65 D HA 0.307 4.947 4.640 0.001 0.000 0.328 65 D C 0.027 176.328 176.300 0.002 0.000 1.317 65 D CA -0.416 53.586 54.000 0.003 0.000 0.973 65 D CB 0.489 41.291 40.800 0.003 0.000 1.424 65 D HN 0.335 nan 8.370 nan 0.000 0.569 66 E N -0.635 119.566 120.200 0.001 0.000 2.418 66 E HA 0.061 4.411 4.350 0.001 0.000 0.197 66 E C 0.642 177.243 176.600 0.002 0.000 1.026 66 E CA 0.798 57.198 56.400 0.001 0.000 0.862 66 E CB -0.316 29.384 29.700 0.000 0.000 0.799 66 E HN 0.309 nan 8.360 nan 0.000 0.518 67 N N -0.418 118.284 118.700 0.003 0.000 2.273 67 N HA 0.304 5.045 4.740 0.001 0.000 0.192 67 N C -0.154 175.360 175.510 0.007 0.000 1.132 67 N CA 0.681 53.734 53.050 0.004 0.000 0.887 67 N CB 1.171 39.661 38.487 0.004 0.000 1.048 67 N HN 0.120 nan 8.380 nan 0.000 0.490 68 A N -0.054 122.771 122.820 0.008 0.000 2.608 68 A HA 0.570 4.891 4.320 0.001 0.000 0.292 68 A C -1.748 175.844 177.584 0.013 0.000 1.066 68 A CA -0.522 51.523 52.037 0.013 0.000 0.676 68 A CB 1.525 20.535 19.000 0.017 0.000 1.277 68 A HN -0.116 nan 8.150 nan 0.000 0.413 69 V N 0.942 120.866 119.914 0.015 0.000 2.531 69 V HA 0.573 4.694 4.120 0.001 0.000 0.301 69 V C -0.066 176.042 176.094 0.024 0.000 1.034 69 V CA -0.394 61.914 62.300 0.013 0.000 0.865 69 V CB 1.402 33.227 31.823 0.005 0.000 0.995 69 V HN 1.051 nan 8.190 nan 0.000 0.424 70 E N 6.065 126.283 120.200 0.030 0.000 2.373 70 E HA 0.318 4.669 4.350 0.001 0.000 0.267 70 E C -0.606 176.015 176.600 0.035 0.000 1.032 70 E CA -0.530 55.899 56.400 0.048 0.000 0.889 70 E CB 0.613 30.351 29.700 0.063 0.000 0.984 70 E HN 0.572 nan 8.360 nan 0.000 0.425 71 R N 4.026 124.560 120.500 0.056 0.000 2.732 71 R HA 0.428 4.768 4.340 0.001 0.000 0.278 71 R C -2.265 174.085 176.300 0.085 0.000 0.976 71 R CA -2.369 53.761 56.100 0.050 0.000 0.963 71 R CB 0.815 31.151 30.300 0.060 0.000 1.150 71 R HN 0.571 nan 8.270 nan 0.000 0.478 72 P HA 0.042 nan 4.420 nan 0.000 0.266 72 P C -0.202 177.238 177.300 0.234 0.000 1.195 72 P CA -0.057 63.115 63.100 0.120 0.000 0.768 72 P CB 0.542 32.294 31.700 0.088 0.000 0.838 73 M N 3.272 122.984 119.600 0.186 0.000 2.243 73 M HA 0.233 4.714 4.480 0.001 0.000 0.341 73 M C -1.969 174.382 176.300 0.085 0.000 1.130 73 M CA -1.771 53.617 55.300 0.147 0.000 1.162 73 M CB -0.554 32.127 32.600 0.136 0.000 1.497 73 M HN 0.183 nan 8.290 nan 0.000 0.456 74 P HA 0.053 nan 4.420 nan 0.000 0.272 74 P C 0.762 177.960 177.300 -0.169 0.000 1.240 74 P CA -0.386 62.449 63.100 -0.442 0.000 0.791 74 P CB 0.512 31.864 31.700 -0.581 0.000 0.978 75 L N 2.480 123.613 121.223 -0.150 0.000 2.093 75 L HA 0.107 4.447 4.340 0.001 0.000 0.208 75 L C 0.445 177.257 176.870 -0.097 0.000 1.085 75 L CA 1.824 56.618 54.840 -0.076 0.000 0.755 75 L CB 0.075 42.096 42.059 -0.063 0.000 0.904 75 L HN 0.206 nan 8.230 nan 0.000 0.435 76 V N -0.902 118.922 119.914 -0.149 0.000 3.167 76 V HA 0.376 4.497 4.120 0.001 0.000 0.293 76 V C -1.545 174.439 176.094 -0.184 0.000 1.379 76 V CA -0.820 61.401 62.300 -0.131 0.000 1.019 76 V CB 2.244 34.013 31.823 -0.091 0.000 1.115 76 V HN -0.027 nan 8.190 nan 0.000 0.442 77 I N 5.802 126.263 120.570 -0.182 0.000 2.410 77 I HA 0.500 4.671 4.170 0.001 0.000 0.286 77 I C -0.867 175.085 176.117 -0.274 0.000 1.009 77 I CA -0.430 60.704 61.300 -0.278 0.000 1.111 77 I CB 1.627 39.437 38.000 -0.317 0.000 1.262 77 I HN 0.341 nan 8.210 nan 0.000 0.443 78 L N 6.024 127.095 121.223 -0.252 0.000 2.341 78 L HA 0.465 4.806 4.340 0.001 0.000 0.278 78 L C -0.018 176.738 176.870 -0.189 0.000 1.005 78 L CA -0.541 54.205 54.840 -0.156 0.000 0.818 78 L CB 2.097 44.143 42.059 -0.022 0.000 1.259 78 L HN 0.599 nan 8.230 nan 0.000 0.418 79 E N 3.380 123.499 120.200 -0.135 0.000 2.014 79 E HA 0.218 4.568 4.350 0.001 0.000 0.275 79 E C -0.865 175.768 176.600 0.055 0.000 0.997 79 E CA -0.437 55.944 56.400 -0.032 0.000 0.804 79 E CB 0.760 30.491 29.700 0.052 0.000 1.090 79 E HN 0.515 nan 8.360 nan 0.000 0.401 80 E N 2.217 122.486 120.200 0.116 0.000 2.249 80 E HA 0.258 4.609 4.350 0.001 0.000 0.280 80 E C -0.922 175.739 176.600 0.101 0.000 1.016 80 E CA -0.686 55.795 56.400 0.134 0.000 0.830 80 E CB 2.038 31.898 29.700 0.266 0.000 1.081 80 E HN 0.211 nan 8.360 nan 0.000 0.395 81 V N 3.782 123.718 119.914 0.037 0.000 2.328 81 V HA 0.183 4.303 4.120 0.001 0.000 0.278 81 V C -0.469 175.593 176.094 -0.054 0.000 1.021 81 V CA -0.750 61.551 62.300 0.003 0.000 0.838 81 V CB 1.338 33.152 31.823 -0.014 0.000 0.999 81 V HN 0.416 nan 8.190 nan 0.000 0.447 82 V N 6.024 125.896 119.914 -0.070 0.000 2.311 82 V HA 0.365 4.485 4.120 0.001 0.000 0.275 82 V C 0.146 176.072 176.094 -0.281 0.000 1.022 82 V CA -0.883 61.313 62.300 -0.174 0.000 0.830 82 V CB 1.020 32.781 31.823 -0.103 0.000 1.012 82 V HN 0.798 nan 8.190 nan 0.000 0.452 83 K N 5.214 125.409 120.400 -0.342 0.000 2.248 83 K HA 0.586 4.906 4.320 0.001 0.000 0.281 83 K C -1.292 175.064 176.600 -0.406 0.000 1.054 83 K CA -0.316 55.807 56.287 -0.273 0.000 0.903 83 K CB 1.082 33.479 32.500 -0.172 0.000 1.077 83 K HN 0.539 nan 8.250 nan 0.000 0.474 84 Y N 1.800 122.016 120.300 -0.140 0.000 2.509 84 Y HA 0.209 4.760 4.550 0.001 0.000 0.341 84 Y C -1.597 174.249 175.900 -0.090 0.000 1.038 84 Y CA -2.500 55.527 58.100 -0.123 0.000 1.089 84 Y CB 1.391 39.753 38.460 -0.163 0.000 1.241 84 Y HN 0.467 nan 8.280 nan 0.000 0.468 85 P HA -0.145 nan 4.420 nan 0.000 0.218 85 P C 0.602 177.925 177.300 0.037 0.000 1.148 85 P CA 1.547 64.671 63.100 0.039 0.000 0.822 85 P CB 0.438 32.156 31.700 0.030 0.000 0.784 86 E N -0.330 119.898 120.200 0.046 0.000 2.072 86 E HA -0.064 4.286 4.350 0.001 0.000 0.190 86 E C 0.787 177.397 176.600 0.017 0.000 0.982 86 E CA 0.909 57.318 56.400 0.016 0.000 0.803 86 E CB -0.144 29.545 29.700 -0.018 0.000 0.755 86 E HN 0.498 nan 8.360 nan 0.000 0.453 87 E N -1.513 118.701 120.200 0.023 0.000 2.390 87 E HA 0.378 4.729 4.350 0.001 0.000 0.280 87 E C -1.113 175.500 176.600 0.022 0.000 0.992 87 E CA -0.735 55.677 56.400 0.020 0.000 0.790 87 E CB 1.444 31.147 29.700 0.005 0.000 1.248 87 E HN -0.214 nan 8.360 nan 0.000 0.447 88 T N 1.115 115.700 114.554 0.051 0.000 2.859 88 T HA 0.395 4.745 4.350 0.001 0.000 0.281 88 T C -0.947 173.859 174.700 0.176 0.000 1.005 88 T CA -0.394 61.736 62.100 0.051 0.000 1.025 88 T CB 0.698 69.591 68.868 0.041 0.000 0.977 88 T HN 0.343 nan 8.240 nan 0.000 0.458 89 H N 1.534 120.647 119.070 0.072 0.000 2.495 89 H HA 0.448 5.005 4.556 0.001 0.000 0.348 89 H C -0.581 174.720 175.328 -0.045 0.000 1.113 89 H CA -1.180 54.878 56.048 0.017 0.000 1.195 89 H CB 1.324 31.055 29.762 -0.052 0.000 1.521 89 H HN 0.232 nan 8.280 nan 0.000 0.509 90 I N 3.609 124.281 120.570 0.171 0.000 2.330 90 I HA 0.146 4.316 4.170 0.001 0.000 0.289 90 I C -0.042 176.258 176.117 0.306 0.000 1.001 90 I CA -0.214 61.187 61.300 0.167 0.000 1.193 90 I CB 0.510 38.600 38.000 0.149 0.000 1.345 90 I HN 0.631 nan 8.210 nan 0.000 0.461 91 H N 5.845 125.012 119.070 0.161 0.000 2.511 91 H HA 0.271 4.828 4.556 0.001 0.000 0.328 91 H C -1.014 174.418 175.328 0.174 0.000 1.044 91 H CA -0.610 55.527 56.048 0.148 0.000 1.212 91 H CB 2.045 31.908 29.762 0.169 0.000 1.428 91 H HN 0.417 nan 8.280 nan 0.000 0.483 92 F N 4.071 124.100 119.950 0.131 0.000 2.334 92 F HA 0.093 4.621 4.527 0.001 0.000 0.365 92 F C -0.135 175.702 175.800 0.061 0.000 1.124 92 F CA -0.723 57.327 58.000 0.082 0.000 1.166 92 F CB 0.278 39.307 39.000 0.048 0.000 1.355 92 F HN 0.476 nan 8.300 nan 0.000 0.532 93 D N 6.923 127.261 120.400 -0.103 0.000 2.380 93 D HA 0.194 4.835 4.640 0.001 0.000 0.230 93 D C -0.461 175.744 176.300 -0.158 0.000 1.154 93 D CA -0.151 53.820 54.000 -0.049 0.000 0.859 93 D CB 0.725 41.551 40.800 0.043 0.000 1.045 93 D HN 0.505 nan 8.370 nan 0.000 0.495 94 L N 5.459 126.630 121.223 -0.087 0.000 2.363 94 L HA 0.309 4.650 4.340 0.001 0.000 0.286 94 L C 0.374 177.083 176.870 -0.268 0.000 1.106 94 L CA -0.347 54.371 54.840 -0.203 0.000 0.859 94 L CB 0.342 42.334 42.059 -0.112 0.000 1.223 94 L HN 0.248 nan 8.230 nan 0.000 0.446 95 I N 3.696 124.074 120.570 -0.320 0.000 2.297 95 I HA 0.211 4.382 4.170 0.001 0.000 0.291 95 I C -0.427 175.496 176.117 -0.324 0.000 1.033 95 I CA -0.337 60.792 61.300 -0.284 0.000 1.253 95 I CB 0.361 38.178 38.000 -0.305 0.000 1.396 95 I HN 0.381 nan 8.210 nan 0.000 0.476 96 Y N 5.705 125.958 120.300 -0.079 0.000 2.361 96 Y HA 0.384 4.935 4.550 0.002 0.000 0.332 96 Y C 0.062 175.932 175.900 -0.051 0.000 1.101 96 Y CA -0.856 57.215 58.100 -0.047 0.000 1.137 96 Y CB 1.473 39.919 38.460 -0.023 0.000 1.207 96 Y HN 0.395 nan 8.280 nan 0.000 0.463 97 L N 4.896 126.199 121.223 0.134 0.000 2.380 97 L HA 0.576 4.917 4.340 0.001 0.000 0.273 97 L C -0.405 176.508 176.870 0.071 0.000 1.138 97 L CA -0.271 54.616 54.840 0.077 0.000 0.832 97 L CB 0.499 42.595 42.059 0.063 0.000 1.124 97 L HN 0.487 nan 8.230 nan 0.000 0.454 98 V N 2.040 121.964 119.914 0.018 0.000 3.102 98 V HA 0.794 4.915 4.120 0.001 0.000 0.312 98 V C -0.988 175.059 176.094 -0.078 0.000 1.135 98 V CA -0.964 61.293 62.300 -0.071 0.000 1.022 98 V CB 1.876 33.574 31.823 -0.208 0.000 1.056 98 V HN 0.900 nan 8.190 nan 0.000 0.436 99 K N 1.295 121.631 120.400 -0.107 0.000 2.375 99 K HA 0.678 4.999 4.320 0.001 0.000 0.249 99 K C -0.610 175.926 176.600 -0.106 0.000 0.942 99 K CA -0.936 55.310 56.287 -0.069 0.000 0.806 99 K CB 2.721 35.197 32.500 -0.040 0.000 1.227 99 K HN 0.868 nan 8.250 nan 0.000 0.430 100 R N 1.483 121.953 120.500 -0.049 0.000 2.438 100 R HA 0.135 4.475 4.340 0.001 0.000 0.287 100 R C 0.276 176.557 176.300 -0.032 0.000 1.077 100 R CA -0.200 55.876 56.100 -0.040 0.000 1.034 100 R CB 0.782 31.117 30.300 0.058 0.000 0.993 100 R HN 0.718 nan 8.270 nan 0.000 0.459 101 V N 0.546 120.436 119.914 -0.040 0.000 3.382 101 V HA 0.553 4.674 4.120 0.001 0.000 0.296 101 V C 0.322 176.410 176.094 -0.010 0.000 1.529 101 V CA 0.507 62.791 62.300 -0.027 0.000 1.048 101 V CB 0.254 32.052 31.823 -0.041 0.000 0.878 101 V HN 0.914 nan 8.190 nan 0.000 0.442 102 G N -1.272 107.531 108.800 0.004 0.000 2.335 102 G HA2 0.597 4.558 3.960 0.001 0.000 0.291 102 G HA3 0.597 4.558 3.960 0.001 0.000 0.291 102 G C 0.125 175.050 174.900 0.042 0.000 1.261 102 G CA 0.167 45.279 45.100 0.019 0.000 0.871 102 G HN 1.765 nan 8.290 nan 0.000 0.491 103 G N -0.665 108.161 108.800 0.043 0.000 2.693 103 G HA2 0.394 4.354 3.960 0.001 0.000 0.226 103 G HA3 0.394 4.354 3.960 0.001 0.000 0.226 103 G C -0.752 174.193 174.900 0.074 0.000 1.354 103 G CA 1.057 46.192 45.100 0.060 0.000 0.873 103 G HN 1.902 nan 8.290 nan 0.000 0.562 104 D N -1.968 118.483 120.400 0.085 0.000 2.886 104 D HA 0.483 5.123 4.640 0.001 0.000 0.216 104 D C -0.403 175.961 176.300 0.106 0.000 1.256 104 D CA -0.644 53.412 54.000 0.094 0.000 0.844 104 D CB 1.485 42.325 40.800 0.066 0.000 1.669 104 D HN 0.797 nan 8.370 nan 0.000 0.513 105 L N 3.238 124.545 121.223 0.140 0.000 2.534 105 L HA 0.263 4.604 4.340 0.001 0.000 0.271 105 L C 0.606 177.524 176.870 0.080 0.000 1.178 105 L CA 1.125 56.042 54.840 0.129 0.000 0.907 105 L CB 0.163 42.345 42.059 0.205 0.000 1.164 105 L HN 0.560 nan 8.230 nan 0.000 0.482 106 K N 3.219 123.646 120.400 0.046 0.000 2.464 106 K HA 0.259 4.579 4.320 0.001 0.000 0.206 106 K C 0.033 176.637 176.600 0.007 0.000 1.186 106 K CA -0.109 56.194 56.287 0.027 0.000 0.990 106 K CB 0.484 32.996 32.500 0.019 0.000 1.003 106 K HN 0.713 nan 8.250 nan 0.000 0.562 107 N N -0.204 118.487 118.700 -0.015 0.000 2.504 107 N HA 0.333 5.074 4.740 0.001 0.000 0.268 107 N C -1.344 174.122 175.510 -0.073 0.000 1.184 107 N CA 0.189 53.218 53.050 -0.035 0.000 0.875 107 N CB 2.093 40.550 38.487 -0.050 0.000 1.630 107 N HN 0.154 nan 8.380 nan 0.000 0.486 108 G N 1.481 110.244 108.800 -0.062 0.000 2.555 108 G HA2 -0.025 3.936 3.960 0.001 0.000 0.686 108 G HA3 -0.025 3.936 3.960 0.001 0.000 0.686 108 G C -1.786 173.070 174.900 -0.073 0.000 1.275 108 G CA -0.838 44.203 45.100 -0.098 0.000 0.871 108 G HN 0.626 nan 8.290 nan 0.000 0.603 109 E N -0.943 119.200 120.200 -0.095 0.000 2.275 109 E HA 0.417 4.768 4.350 0.001 0.000 0.270 109 E C -1.160 175.371 176.600 -0.115 0.000 0.882 109 E CA -0.645 55.723 56.400 -0.054 0.000 0.758 109 E CB 1.844 31.537 29.700 -0.011 0.000 1.195 109 E HN 0.499 nan 8.360 nan 0.000 0.419 110 W N 3.984 125.287 121.300 0.004 0.000 2.485 110 W HA 0.208 4.868 4.660 0.000 0.000 0.315 110 W C -0.285 176.216 176.519 -0.030 0.000 1.304 110 W CA -0.423 56.926 57.345 0.006 0.000 1.345 110 W CB 0.450 29.923 29.460 0.022 0.000 1.368 110 W HN 0.232 nan 8.180 nan 0.000 0.497 111 I N 4.286 124.951 120.570 0.159 0.000 2.312 111 I HA 0.016 4.186 4.170 0.001 0.000 0.290 111 I C 0.311 176.480 176.117 0.086 0.000 1.008 111 I CA -1.010 60.314 61.300 0.040 0.000 1.226 111 I CB 0.686 38.639 38.000 -0.078 0.000 1.371 111 I HN 0.348 nan 8.210 nan 0.000 0.468 112 D N 5.833 126.269 120.400 0.059 0.000 2.434 112 D HA -0.023 4.617 4.640 0.001 0.000 0.252 112 D C 1.414 177.739 176.300 0.041 0.000 1.185 112 D CA 0.016 54.048 54.000 0.053 0.000 0.886 112 D CB 1.517 42.334 40.800 0.028 0.000 1.148 112 D HN 0.442 nan 8.370 nan 0.000 0.483 113 V N 3.253 123.200 119.914 0.055 0.000 2.568 113 V HA -0.204 3.917 4.120 0.001 0.000 0.253 113 V C 2.001 178.112 176.094 0.028 0.000 1.072 113 V CA 1.243 63.572 62.300 0.047 0.000 1.084 113 V CB -0.600 31.259 31.823 0.060 0.000 0.676 113 V HN 0.460 nan 8.190 nan 0.000 0.469 114 R N 0.497 121.010 120.500 0.022 0.000 2.285 114 R HA 0.015 4.355 4.340 0.001 0.000 0.213 114 R C 1.866 178.170 176.300 0.007 0.000 1.068 114 R CA 1.399 57.507 56.100 0.013 0.000 1.004 114 R CB -0.173 30.133 30.300 0.010 0.000 0.873 114 R HN 0.684 nan 8.270 nan 0.000 0.467 115 E N 0.045 120.247 120.200 0.004 0.000 2.498 115 E HA 0.071 4.421 4.350 0.001 0.000 0.203 115 E C 1.368 177.962 176.600 -0.010 0.000 1.013 115 E CA -0.148 56.250 56.400 -0.004 0.000 0.927 115 E CB 0.346 30.039 29.700 -0.012 0.000 1.012 115 E HN 0.239 nan 8.360 nan 0.000 0.482 116 I N 1.517 122.085 120.570 -0.004 0.000 2.756 116 I HA -0.195 3.976 4.170 0.001 0.000 0.262 116 I C 0.925 177.043 176.117 0.002 0.000 1.225 116 I CA 1.005 62.301 61.300 -0.005 0.000 1.472 116 I CB 0.269 38.275 38.000 0.010 0.000 1.094 116 I HN 0.003 nan 8.210 nan 0.000 0.454 117 D N 1.101 121.503 120.400 0.003 0.000 2.363 117 D HA -0.083 4.558 4.640 0.001 0.000 0.220 117 D C 1.146 177.447 176.300 0.002 0.000 0.994 117 D CA 0.514 54.516 54.000 0.003 0.000 0.890 117 D CB 0.097 40.899 40.800 0.003 0.000 0.906 117 D HN 0.479 nan 8.370 nan 0.000 0.530 118 R N -0.169 120.332 120.500 0.001 0.000 2.629 118 R HA 0.378 4.719 4.340 0.001 0.000 0.386 118 R C -0.122 176.182 176.300 0.007 0.000 1.071 118 R CA -0.150 55.952 56.100 0.003 0.000 1.104 118 R CB -0.548 29.753 30.300 0.002 0.000 1.370 118 R HN -0.086 nan 8.270 nan 0.000 0.574 119 I N 0.437 121.011 120.570 0.008 0.000 2.509 119 I HA 0.257 4.427 4.170 0.001 0.000 0.293 119 I C -0.274 175.883 176.117 0.068 0.000 1.020 119 I CA -1.099 60.214 61.300 0.022 0.000 1.088 119 I CB 2.447 40.416 38.000 -0.051 0.000 1.267 119 I HN 0.243 nan 8.210 nan 0.000 0.430 120 E N 5.580 125.855 120.200 0.124 0.000 2.029 120 E HA 0.140 4.491 4.350 0.001 0.000 0.276 120 E C -0.637 176.066 176.600 0.172 0.000 1.163 120 E CA -0.233 56.233 56.400 0.111 0.000 0.909 120 E CB 0.542 30.289 29.700 0.079 0.000 1.046 120 E HN 0.648 nan 8.360 nan 0.000 0.406 121 T N 1.433 116.052 114.554 0.108 0.000 2.945 121 T HA 0.317 4.668 4.350 0.001 0.000 0.286 121 T C -0.025 174.720 174.700 0.075 0.000 1.025 121 T CA -0.885 61.285 62.100 0.118 0.000 1.039 121 T CB 0.848 69.758 68.868 0.070 0.000 1.068 121 T HN 0.320 nan 8.240 nan 0.000 0.497 122 F N 2.836 122.744 119.950 -0.070 0.000 2.545 122 F HA 0.359 4.886 4.527 0.001 0.000 0.348 122 F C -2.143 173.611 175.800 -0.077 0.000 1.163 122 F CA -1.655 56.288 58.000 -0.095 0.000 1.331 122 F CB 0.042 38.979 39.000 -0.105 0.000 1.138 122 F HN 0.386 nan 8.300 nan 0.000 0.602 123 P HA -0.016 nan 4.420 nan 0.000 0.265 123 P C -0.382 176.841 177.300 -0.129 0.000 1.187 123 P CA 0.733 63.599 63.100 -0.390 0.000 0.766 123 P CB 0.310 31.699 31.700 -0.517 0.000 0.820 124 N N -0.326 118.355 118.700 -0.033 0.000 2.900 124 N HA -0.168 4.573 4.740 0.001 0.000 0.240 124 N C 0.971 176.574 175.510 0.155 0.000 0.953 124 N CA 0.884 53.972 53.050 0.064 0.000 0.950 124 N CB -1.746 36.792 38.487 0.085 0.000 1.102 124 N HN 0.155 nan 8.380 nan 0.000 0.593 125 V N 1.340 121.333 119.914 0.132 0.000 2.332 125 V HA -0.239 3.882 4.120 0.001 0.000 0.248 125 V C 2.464 178.660 176.094 0.170 0.000 1.055 125 V CA 2.317 64.707 62.300 0.151 0.000 1.038 125 V CB -0.291 31.505 31.823 -0.044 0.000 0.651 125 V HN 0.407 nan 8.190 nan 0.000 0.450 126 R N 0.264 120.821 120.500 0.095 0.000 2.073 126 R HA -0.154 4.186 4.340 0.001 0.000 0.234 126 R C 2.374 178.724 176.300 0.083 0.000 1.134 126 R CA 1.428 57.575 56.100 0.079 0.000 0.952 126 R CB -0.441 29.885 30.300 0.043 0.000 0.850 126 R HN 0.494 nan 8.270 nan 0.000 0.433 127 K N 0.558 121.003 120.400 0.074 0.000 2.063 127 K HA -0.104 4.217 4.320 0.001 0.000 0.208 127 K C 2.145 178.794 176.600 0.081 0.000 1.048 127 K CA 1.429 57.753 56.287 0.062 0.000 0.928 127 K CB -0.223 32.306 32.500 0.049 0.000 0.713 127 K HN -0.015 nan 8.250 nan 0.000 0.442 128 V N 1.039 121.031 119.914 0.129 0.000 2.343 128 V HA -0.207 3.914 4.120 0.001 0.000 0.247 128 V C 2.233 178.401 176.094 0.124 0.000 1.051 128 V CA 1.438 63.815 62.300 0.128 0.000 1.036 128 V CB -0.249 31.694 31.823 0.201 0.000 0.654 128 V HN 0.103 nan 8.190 nan 0.000 0.451 129 V N -0.350 119.664 119.914 0.167 0.000 2.490 129 V HA -0.235 3.886 4.120 0.001 0.000 0.250 129 V C 2.668 178.818 176.094 0.093 0.000 1.061 129 V CA 2.241 64.626 62.300 0.142 0.000 1.064 129 V CB -0.443 31.469 31.823 0.149 0.000 0.670 129 V HN 0.646 nan 8.190 nan 0.000 0.461 130 S N -0.337 115.407 115.700 0.074 0.000 2.368 130 S HA -0.136 4.335 4.470 0.001 0.000 0.225 130 S C 1.956 176.582 174.600 0.045 0.000 1.030 130 S CA 1.522 59.752 58.200 0.049 0.000 0.999 130 S CB -0.284 62.938 63.200 0.036 0.000 0.844 130 S HN 0.530 nan 8.310 nan 0.000 0.459 131 L N 1.063 122.312 121.223 0.044 0.000 2.083 131 L HA -0.077 4.264 4.340 0.001 0.000 0.209 131 L C 3.014 179.911 176.870 0.044 0.000 1.083 131 L CA 1.227 56.088 54.840 0.034 0.000 0.752 131 L CB -0.809 41.263 42.059 0.021 0.000 0.899 131 L HN 0.441 nan 8.230 nan 0.000 0.433 132 A N 0.223 123.075 122.820 0.054 0.000 1.902 132 A HA -0.165 4.156 4.320 0.001 0.000 0.217 132 A C 2.261 179.892 177.584 0.078 0.000 1.181 132 A CA 1.387 53.462 52.037 0.064 0.000 0.623 132 A CB -0.653 18.395 19.000 0.080 0.000 0.818 132 A HN 0.344 nan 8.150 nan 0.000 0.443 133 L N -0.439 120.831 121.223 0.078 0.000 2.046 133 L HA -0.171 4.169 4.340 0.001 0.000 0.208 133 L C 2.884 179.813 176.870 0.099 0.000 1.077 133 L CA 1.517 56.407 54.840 0.084 0.000 0.747 133 L CB -0.402 41.695 42.059 0.063 0.000 0.896 133 L HN 0.337 nan 8.230 nan 0.000 0.432 134 S N -0.970 114.775 115.700 0.076 0.000 2.368 134 S HA -0.172 4.298 4.470 0.001 0.000 0.225 134 S C 1.993 176.678 174.600 0.141 0.000 1.030 134 S CA 1.800 60.056 58.200 0.093 0.000 0.999 134 S CB -0.324 62.907 63.200 0.051 0.000 0.844 134 S HN 0.431 nan 8.310 nan 0.000 0.459 135 T N 2.805 117.417 114.554 0.097 0.000 2.746 135 T HA 0.030 4.381 4.350 0.001 0.000 0.267 135 T C 1.739 176.495 174.700 0.093 0.000 1.039 135 T CA 0.965 63.117 62.100 0.086 0.000 1.142 135 T CB -0.408 68.496 68.868 0.061 0.000 0.866 135 T HN 0.229 nan 8.240 nan 0.000 0.444 136 L N -0.310 120.974 121.223 0.101 0.000 2.141 136 L HA -0.058 4.283 4.340 0.001 0.000 0.209 136 L C 2.330 179.259 176.870 0.099 0.000 1.094 136 L CA 1.217 56.110 54.840 0.088 0.000 0.763 136 L CB -0.518 41.596 42.059 0.091 0.000 0.908 136 L HN 0.285 nan 8.230 nan 0.000 0.437 137 Y N 1.039 121.352 120.300 0.022 0.000 2.145 137 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 137 Y C 2.679 178.588 175.900 0.015 0.000 1.145 137 Y CA 1.541 59.651 58.100 0.017 0.000 1.148 137 Y CB -0.140 38.330 38.460 0.016 0.000 0.981 137 Y HN -0.029 nan 8.280 nan 0.000 0.507 138 R N -0.094 120.423 120.500 0.029 0.000 2.075 138 R HA -0.109 4.232 4.340 0.001 0.000 0.232 138 R C 2.323 178.574 176.300 -0.083 0.000 1.126 138 R CA 1.767 57.833 56.100 -0.057 0.000 0.963 138 R CB -0.504 29.832 30.300 0.060 0.000 0.858 138 R HN 0.372 nan 8.270 nan 0.000 0.435 139 L N -0.399 120.806 121.223 -0.031 0.000 2.093 139 L HA -0.074 4.267 4.340 0.001 0.000 0.208 139 L C 2.510 179.341 176.870 -0.064 0.000 1.085 139 L CA 1.289 56.112 54.840 -0.029 0.000 0.755 139 L CB -0.688 41.371 42.059 0.000 0.000 0.904 139 L HN 0.390 nan 8.230 nan 0.000 0.435 140 G N -0.353 108.392 108.800 -0.093 0.000 2.422 140 G HA2 -0.197 3.764 3.960 0.001 0.000 0.218 140 G HA3 -0.197 3.764 3.960 0.001 0.000 0.218 140 G C 1.725 176.532 174.900 -0.155 0.000 1.140 140 G CA 0.298 45.332 45.100 -0.109 0.000 0.775 140 G HN 0.121 nan 8.290 nan 0.000 0.545 141 K N 0.360 120.615 120.400 -0.241 0.000 2.025 141 K HA 0.063 4.383 4.320 0.001 0.000 0.207 141 K C 2.451 178.981 176.600 -0.117 0.000 1.049 141 K CA 0.644 56.799 56.287 -0.220 0.000 0.933 141 K CB -0.489 31.837 32.500 -0.289 0.000 0.714 141 K HN 0.386 nan 8.250 nan 0.000 0.438 142 I N 1.493 122.008 120.570 -0.090 0.000 2.226 142 I HA -0.287 3.883 4.170 0.001 0.000 0.245 142 I C 2.468 178.558 176.117 -0.045 0.000 1.100 142 I CA 1.536 62.805 61.300 -0.052 0.000 1.374 142 I CB -0.311 37.670 38.000 -0.032 0.000 1.057 142 I HN 0.161 nan 8.210 nan 0.000 0.413 143 S N 0.404 116.074 115.700 -0.049 0.000 2.414 143 S HA -0.106 4.364 4.470 0.001 0.000 0.227 143 S C 1.948 176.524 174.600 -0.039 0.000 1.022 143 S CA 0.538 58.714 58.200 -0.039 0.000 0.958 143 S CB -0.290 62.888 63.200 -0.036 0.000 0.797 143 S HN 0.351 nan 8.310 nan 0.000 0.493 144 K N 0.486 120.856 120.400 -0.050 0.000 2.097 144 K HA 0.072 4.393 4.320 0.001 0.000 0.205 144 K C 2.030 178.608 176.600 -0.036 0.000 1.050 144 K CA 1.127 57.388 56.287 -0.043 0.000 0.938 144 K CB -0.380 32.088 32.500 -0.054 0.000 0.718 144 K HN 0.276 nan 8.250 nan 0.000 0.442 145 L N 0.899 122.098 121.223 -0.040 0.000 2.056 145 L HA -0.082 4.258 4.340 0.001 0.000 0.207 145 L C 2.154 179.010 176.870 -0.023 0.000 1.078 145 L CA 1.623 56.445 54.840 -0.030 0.000 0.749 145 L CB -0.553 41.487 42.059 -0.031 0.000 0.901 145 L HN 0.095 nan 8.230 nan 0.000 0.433 146 A N -0.764 122.042 122.820 -0.024 0.000 1.969 146 A HA -0.041 4.279 4.320 0.001 0.000 0.218 146 A C 2.405 179.978 177.584 -0.018 0.000 1.169 146 A CA 1.571 53.596 52.037 -0.020 0.000 0.635 146 A CB -0.962 18.026 19.000 -0.021 0.000 0.810 146 A HN 0.536 nan 8.150 nan 0.000 0.445 147 A N -0.035 122.773 122.820 -0.020 0.000 1.872 147 A HA 0.232 4.552 4.320 0.001 0.000 0.214 147 A C 2.499 180.074 177.584 -0.015 0.000 1.187 147 A CA 1.816 53.842 52.037 -0.018 0.000 0.614 147 A CB -1.110 17.878 19.000 -0.019 0.000 0.826 147 A HN 1.092 nan 8.150 nan 0.000 0.442 148 A N -0.367 122.444 122.820 -0.016 0.000 2.032 148 A HA -0.047 4.274 4.320 0.001 0.000 0.221 148 A C 1.542 179.119 177.584 -0.011 0.000 1.165 148 A CA 1.139 53.168 52.037 -0.013 0.000 0.645 148 A CB -0.661 18.330 19.000 -0.014 0.000 0.807 148 A HN 0.454 nan 8.150 nan 0.000 0.453 149 L N -0.342 120.874 121.223 -0.011 0.000 2.912 149 L HA 0.210 4.551 4.340 0.001 0.000 0.246 149 L C 0.228 177.093 176.870 -0.009 0.000 1.371 149 L CA 0.016 54.850 54.840 -0.009 0.000 1.196 149 L CB -0.688 41.365 42.059 -0.009 0.000 1.596 149 L HN 0.458 nan 8.230 nan 0.000 0.429 150 E N 0.000 120.195 120.200 -0.009 0.000 2.725 150 E HA 0.000 4.351 4.350 0.001 0.000 0.291 150 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 150 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440