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 1i2k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFLINGHKQE SLAVSDRATQ FGDGCFTTAR VIDGKVSLLS AHIQRLQDAC DATA SEQUENCE QRLMISCDFW PQLEQEMKTL AAEQQNGVLK VVISRGSGGR GYSTLNSGPA DATA SEQUENCE TRILSVTAYP AHYDRLRNEG ITLALSPVRL GRNPHLAGIK HLNRLEQVLI DATA SEQUENCE RSHLEQTNAD EALVLDSEGW VTECCAANLF WRKGNVVYTP RLDQAGVNGI DATA SEQUENCE MRQFCIRLLA QSSYQLVEVQ ASLEESLQAD EMVICNALMP VMPVCACGDV DATA SEQUENCE SFSSATLYEY LAPLCERPN 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 0.000 176.014 176.300 -0.477 0.000 1.140 1 M CA 0.000 55.156 55.300 -0.240 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.126 0.000 1.302 2 F N 3.816 123.754 119.950 -0.020 0.000 2.561 2 F HA 0.726 5.245 4.527 -0.013 0.000 0.321 2 F C -0.484 175.307 175.800 -0.016 0.000 1.065 2 F CA -0.896 57.094 58.000 -0.016 0.000 0.934 2 F CB 1.685 40.675 39.000 -0.016 0.000 1.215 2 F HN 0.498 nan 8.300 nan 0.000 0.471 3 L N 4.019 125.343 121.223 0.168 0.000 2.277 3 L HA 0.562 4.898 4.340 -0.007 0.000 0.284 3 L C -0.980 175.949 176.870 0.098 0.000 1.028 3 L CA -0.019 54.882 54.840 0.102 0.000 0.835 3 L CB 0.145 42.233 42.059 0.049 0.000 1.215 3 L HN 0.410 nan 8.230 nan 0.000 0.425 4 I N 5.241 125.881 120.570 0.115 0.000 2.362 4 I HA 0.310 4.476 4.170 -0.007 0.000 0.289 4 I C 0.050 176.204 176.117 0.061 0.000 0.994 4 I CA -0.854 60.490 61.300 0.073 0.000 1.158 4 I CB 1.272 39.316 38.000 0.072 0.000 1.315 4 I HN 0.591 nan 8.210 nan 0.000 0.451 5 N N 5.300 123.963 118.700 -0.062 0.000 2.716 5 N HA -0.219 4.516 4.740 -0.007 0.000 0.250 5 N C 0.907 176.341 175.510 -0.127 0.000 1.033 5 N CA 1.346 54.319 53.050 -0.128 0.000 0.727 5 N CB -0.896 37.523 38.487 -0.114 0.000 0.950 5 N HN 1.180 nan 8.380 nan 0.000 0.541 6 G N -1.179 107.579 108.800 -0.070 0.000 2.213 6 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.236 6 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.236 6 G C -0.203 174.736 174.900 0.066 0.000 0.991 6 G CA 0.750 45.824 45.100 -0.043 0.000 0.629 6 G HN 1.095 nan 8.290 nan 0.000 0.517 7 H N -1.356 117.701 119.070 -0.021 0.000 2.946 7 H HA 0.805 5.358 4.556 -0.006 0.000 0.365 7 H C -0.500 174.832 175.328 0.006 0.000 1.197 7 H CA -1.253 54.791 56.048 -0.008 0.000 1.131 7 H CB 1.299 31.057 29.762 -0.007 0.000 1.849 7 H HN 0.017 nan 8.280 nan 0.000 0.555 8 K N 1.595 121.997 120.400 0.004 0.000 2.368 8 K HA 0.186 4.501 4.320 -0.007 0.000 0.282 8 K C -0.686 175.821 176.600 -0.154 0.000 1.035 8 K CA 0.179 56.442 56.287 -0.041 0.000 0.973 8 K CB 0.837 33.319 32.500 -0.030 0.000 0.957 8 K HN 0.486 nan 8.250 nan 0.000 0.474 9 Q N 1.825 121.597 119.800 -0.046 0.000 2.309 9 Q HA 0.140 4.475 4.340 -0.007 0.000 0.273 9 Q C -0.371 175.672 176.000 0.071 0.000 1.040 9 Q CA -0.619 55.154 55.803 -0.049 0.000 0.834 9 Q CB 1.889 30.602 28.738 -0.041 0.000 1.345 9 Q HN 0.427 nan 8.270 nan 0.000 0.414 10 E N 0.040 120.271 120.200 0.050 0.000 2.340 10 E HA 0.053 4.398 4.350 -0.007 0.000 0.194 10 E C 0.297 176.899 176.600 0.004 0.000 0.996 10 E CA 0.542 57.007 56.400 0.108 0.000 0.869 10 E CB 0.647 30.389 29.700 0.070 0.000 0.835 10 E HN 0.574 nan 8.360 nan 0.000 0.493 11 S N -0.276 115.397 115.700 -0.044 0.000 2.632 11 S HA 0.712 5.177 4.470 -0.007 0.000 0.289 11 S C -0.750 173.796 174.600 -0.090 0.000 1.115 11 S CA -1.004 57.147 58.200 -0.083 0.000 0.889 11 S CB 2.106 65.275 63.200 -0.052 0.000 1.116 11 S HN 0.031 nan 8.310 nan 0.000 0.486 12 L N 1.002 122.166 121.223 -0.099 0.000 2.388 12 L HA 0.857 5.193 4.340 -0.007 0.000 0.264 12 L C -0.022 176.810 176.870 -0.062 0.000 0.998 12 L CA -0.586 54.204 54.840 -0.083 0.000 0.817 12 L CB 1.695 43.684 42.059 -0.117 0.000 1.338 12 L HN 1.138 nan 8.230 nan 0.000 0.414 13 A N 3.137 125.931 122.820 -0.043 0.000 2.584 13 A HA 0.214 4.530 4.320 -0.007 0.000 0.239 13 A C 1.123 178.676 177.584 -0.053 0.000 1.043 13 A CA 0.489 52.503 52.037 -0.039 0.000 0.756 13 A CB -0.009 18.974 19.000 -0.027 0.000 0.963 13 A HN 0.836 nan 8.150 nan 0.000 0.511 14 V N 3.043 122.925 119.914 -0.053 0.000 2.594 14 V HA -0.214 3.902 4.120 -0.007 0.000 0.253 14 V C 2.467 178.512 176.094 -0.081 0.000 1.069 14 V CA 2.417 64.678 62.300 -0.065 0.000 1.082 14 V CB -0.821 30.968 31.823 -0.057 0.000 0.680 14 V HN 1.095 nan 8.190 nan 0.000 0.469 15 S N -1.169 114.488 115.700 -0.071 0.000 2.603 15 S HA -0.067 4.399 4.470 -0.007 0.000 0.229 15 S C 0.836 175.379 174.600 -0.094 0.000 0.972 15 S CA 0.029 58.178 58.200 -0.085 0.000 0.935 15 S CB -0.554 62.612 63.200 -0.056 0.000 0.769 15 S HN 0.681 nan 8.310 nan 0.000 0.536 16 D N 1.615 121.967 120.400 -0.079 0.000 2.488 16 D HA 0.035 4.670 4.640 -0.007 0.000 0.238 16 D C 0.766 177.010 176.300 -0.093 0.000 1.138 16 D CA 0.090 54.052 54.000 -0.064 0.000 0.873 16 D CB 0.572 41.341 40.800 -0.052 0.000 1.183 16 D HN 0.252 nan 8.370 nan 0.000 0.458 17 R N 2.607 123.075 120.500 -0.053 0.000 2.316 17 R HA -0.032 4.303 4.340 -0.007 0.000 0.202 17 R C 1.882 178.172 176.300 -0.018 0.000 1.029 17 R CA 0.612 56.672 56.100 -0.066 0.000 1.018 17 R CB 0.072 30.422 30.300 0.082 0.000 0.888 17 R HN 0.437 nan 8.270 nan 0.000 0.471 18 A N 0.533 123.351 122.820 -0.004 0.000 1.877 18 A HA -0.149 4.166 4.320 -0.007 0.000 0.216 18 A C 2.057 179.622 177.584 -0.030 0.000 1.186 18 A CA 1.814 53.857 52.037 0.010 0.000 0.620 18 A CB -0.685 18.315 19.000 0.000 0.000 0.822 18 A HN 0.206 nan 8.150 nan 0.000 0.443 19 T N -0.066 114.442 114.554 -0.077 0.000 2.821 19 T HA -0.117 4.229 4.350 -0.007 0.000 0.267 19 T C 2.004 176.626 174.700 -0.131 0.000 1.046 19 T CA 1.518 63.562 62.100 -0.094 0.000 1.139 19 T CB -0.162 68.643 68.868 -0.104 0.000 0.871 19 T HN 0.467 nan 8.240 nan 0.000 0.454 20 Q N -0.480 119.166 119.800 -0.257 0.000 2.212 20 Q HA 0.154 4.489 4.340 -0.007 0.000 0.199 20 Q C 0.743 176.524 176.000 -0.364 0.000 0.950 20 Q CA 0.964 56.474 55.803 -0.489 0.000 0.863 20 Q CB 0.143 28.274 28.738 -1.010 0.000 0.944 20 Q HN 0.572 nan 8.270 nan 0.000 0.465 21 F N -1.618 118.373 119.950 0.069 0.000 2.960 21 F HA 0.357 4.880 4.527 -0.006 0.000 0.345 21 F C 0.956 176.794 175.800 0.062 0.000 1.147 21 F CA -0.190 57.862 58.000 0.087 0.000 1.099 21 F CB 0.354 39.429 39.000 0.125 0.000 1.219 21 F HN 0.065 nan 8.300 nan 0.000 0.525 22 G N 1.473 110.378 108.800 0.176 0.000 2.249 22 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.273 22 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.273 22 G C -0.060 174.944 174.900 0.172 0.000 1.036 22 G CA 0.538 45.727 45.100 0.147 0.000 0.824 22 G HN 0.330 nan 8.290 nan 0.000 0.504 23 D N 0.691 121.204 120.400 0.189 0.000 2.508 23 D HA 0.531 5.167 4.640 -0.007 0.000 0.224 23 D C 0.900 177.296 176.300 0.161 0.000 1.171 23 D CA 1.273 55.385 54.000 0.188 0.000 1.006 23 D CB -0.321 40.631 40.800 0.252 0.000 1.073 23 D HN 0.931 nan 8.370 nan 0.000 0.513 24 G N 0.520 109.427 108.800 0.178 0.000 2.321 24 G HA2 0.415 4.370 3.960 -0.007 0.000 0.296 24 G HA3 0.415 4.370 3.960 -0.007 0.000 0.296 24 G C -1.007 174.051 174.900 0.264 0.000 1.287 24 G CA -0.128 45.091 45.100 0.198 0.000 0.846 24 G HN 0.638 nan 8.290 nan 0.000 0.508 25 C N -1.716 117.756 119.300 0.286 0.000 3.285 25 C HA 1.037 5.492 4.460 -0.007 0.000 0.320 25 C C -0.948 174.298 174.990 0.426 0.000 1.411 25 C CA -0.856 58.366 59.018 0.341 0.000 1.429 25 C CB 0.792 28.682 27.740 0.250 0.000 1.812 25 C HN 1.989 nan 8.230 nan 0.000 0.454 26 F N -1.308 118.723 119.950 0.135 0.000 2.741 26 F HA 0.851 5.375 4.527 -0.004 0.000 0.313 26 F C -0.786 175.097 175.800 0.137 0.000 1.153 26 F CA -0.598 57.479 58.000 0.128 0.000 0.931 26 F CB 1.138 40.200 39.000 0.104 0.000 1.335 26 F HN 0.874 nan 8.300 nan 0.000 0.460 27 T N 0.212 114.874 114.554 0.180 0.000 2.900 27 T HA 0.704 5.050 4.350 -0.007 0.000 0.303 27 T C -1.499 173.309 174.700 0.180 0.000 1.142 27 T CA -0.244 61.905 62.100 0.081 0.000 1.007 27 T CB 1.606 70.605 68.868 0.218 0.000 1.156 27 T HN 1.135 nan 8.240 nan 0.000 0.490 28 T N 0.738 115.384 114.554 0.154 0.000 2.840 28 T HA 0.837 5.183 4.350 -0.007 0.000 0.287 28 T C -0.509 174.214 174.700 0.039 0.000 0.991 28 T CA -0.784 61.395 62.100 0.131 0.000 0.964 28 T CB 1.386 70.380 68.868 0.210 0.000 0.954 28 T HN 0.800 nan 8.240 nan 0.000 0.438 29 A N 2.779 125.509 122.820 -0.151 0.000 2.355 29 A HA 0.860 5.176 4.320 -0.007 0.000 0.324 29 A C -0.037 177.499 177.584 -0.081 0.000 1.117 29 A CA -1.131 50.726 52.037 -0.301 0.000 0.785 29 A CB 1.404 19.928 19.000 -0.793 0.000 1.254 29 A HN 0.865 nan 8.150 nan 0.000 0.453 30 R N 0.853 121.336 120.500 -0.028 0.000 2.389 30 R HA 0.482 4.818 4.340 -0.007 0.000 0.295 30 R C -1.181 175.082 176.300 -0.062 0.000 1.075 30 R CA 0.201 56.281 56.100 -0.034 0.000 1.005 30 R CB 0.482 30.742 30.300 -0.067 0.000 0.987 30 R HN 0.419 nan 8.270 nan 0.000 0.452 31 V N 6.899 126.778 119.914 -0.058 0.000 2.384 31 V HA 0.468 4.583 4.120 -0.007 0.000 0.287 31 V C -0.066 175.974 176.094 -0.089 0.000 1.020 31 V CA -0.575 61.689 62.300 -0.059 0.000 0.850 31 V CB 1.282 33.085 31.823 -0.033 0.000 0.987 31 V HN 0.670 nan 8.190 nan 0.000 0.436 32 I N 3.376 123.893 120.570 -0.089 0.000 2.534 32 I HA 0.431 4.597 4.170 -0.007 0.000 0.288 32 I C -0.368 175.709 176.117 -0.067 0.000 1.077 32 I CA -0.607 60.633 61.300 -0.099 0.000 1.051 32 I CB 2.083 40.008 38.000 -0.124 0.000 1.234 32 I HN 0.553 nan 8.210 nan 0.000 0.425 33 D N 5.207 125.573 120.400 -0.057 0.000 2.701 33 D HA -0.194 4.442 4.640 -0.007 0.000 0.235 33 D C 1.109 177.390 176.300 -0.032 0.000 1.155 33 D CA 1.790 55.766 54.000 -0.040 0.000 0.649 33 D CB -0.784 39.992 40.800 -0.039 0.000 1.050 33 D HN 1.183 nan 8.370 nan 0.000 0.425 34 G N -1.367 107.415 108.800 -0.030 0.000 2.176 34 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.253 34 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.253 34 G C 0.197 175.084 174.900 -0.022 0.000 0.979 34 G CA 0.604 45.690 45.100 -0.023 0.000 0.641 34 G HN 0.342 nan 8.290 nan 0.000 0.530 35 K N 0.097 120.480 120.400 -0.029 0.000 2.375 35 K HA 0.662 4.978 4.320 -0.007 0.000 0.249 35 K C 0.033 176.613 176.600 -0.033 0.000 0.942 35 K CA -0.911 55.361 56.287 -0.025 0.000 0.806 35 K CB 2.317 34.802 32.500 -0.024 0.000 1.227 35 K HN 0.160 nan 8.250 nan 0.000 0.430 36 V N 2.371 122.270 119.914 -0.025 0.000 2.439 36 V HA 0.068 4.183 4.120 -0.007 0.000 0.271 36 V C 0.316 176.399 176.094 -0.018 0.000 1.040 36 V CA -0.190 62.092 62.300 -0.031 0.000 1.002 36 V CB 0.582 32.390 31.823 -0.025 0.000 1.000 36 V HN 0.644 nan 8.190 nan 0.000 0.477 37 S N 5.941 121.623 115.700 -0.030 0.000 2.564 37 S HA 0.456 4.922 4.470 -0.007 0.000 0.278 37 S C 0.632 175.250 174.600 0.030 0.000 1.333 37 S CA -0.532 57.646 58.200 -0.036 0.000 1.048 37 S CB 0.318 63.466 63.200 -0.088 0.000 0.900 37 S HN 0.726 nan 8.310 nan 0.000 0.505 38 L N 1.305 122.517 121.223 -0.018 0.000 3.717 38 L HA -0.189 4.147 4.340 -0.007 0.000 0.411 38 L C 1.125 178.062 176.870 0.112 0.000 1.233 38 L CA -0.307 54.527 54.840 -0.009 0.000 0.917 38 L CB -1.500 40.492 42.059 -0.112 0.000 1.902 38 L HN 0.596 nan 8.230 nan 0.000 0.894 39 L N 0.056 121.340 121.223 0.102 0.000 2.012 39 L HA -0.180 4.155 4.340 -0.007 0.000 0.210 39 L C 2.353 179.292 176.870 0.115 0.000 1.073 39 L CA 2.720 57.636 54.840 0.127 0.000 0.748 39 L CB -0.217 41.883 42.059 0.069 0.000 0.891 39 L HN 0.441 nan 8.230 nan 0.000 0.431 40 S N -0.131 115.606 115.700 0.061 0.000 2.423 40 S HA -0.040 4.426 4.470 -0.007 0.000 0.231 40 S C 2.090 176.697 174.600 0.012 0.000 1.014 40 S CA 0.794 59.016 58.200 0.038 0.000 0.965 40 S CB -0.706 62.505 63.200 0.019 0.000 0.785 40 S HN 0.624 nan 8.310 nan 0.000 0.495 41 A N 1.898 124.709 122.820 -0.015 0.000 1.969 41 A HA -0.144 4.172 4.320 -0.007 0.000 0.218 41 A C 1.954 179.469 177.584 -0.115 0.000 1.169 41 A CA 1.188 53.174 52.037 -0.085 0.000 0.635 41 A CB -0.736 18.182 19.000 -0.137 0.000 0.810 41 A HN 0.519 nan 8.150 nan 0.000 0.445 42 H N -0.575 118.497 119.070 0.003 0.000 2.363 42 H HA -0.027 4.525 4.556 -0.007 0.000 0.301 42 H C 2.109 177.461 175.328 0.040 0.000 1.074 42 H CA 1.478 57.539 56.048 0.021 0.000 1.354 42 H CB -0.079 29.703 29.762 0.033 0.000 1.397 42 H HN 0.336 nan 8.280 nan 0.000 0.516 43 I N 1.055 121.716 120.570 0.151 0.000 2.226 43 I HA -0.249 3.917 4.170 -0.007 0.000 0.245 43 I C 2.588 178.659 176.117 -0.076 0.000 1.100 43 I CA 1.099 62.457 61.300 0.098 0.000 1.374 43 I CB -0.962 37.096 38.000 0.097 0.000 1.057 43 I HN 0.321 nan 8.210 nan 0.000 0.413 44 Q N 1.416 121.167 119.800 -0.083 0.000 2.084 44 Q HA -0.247 4.089 4.340 -0.007 0.000 0.202 44 Q C 2.311 178.241 176.000 -0.116 0.000 0.978 44 Q CA 2.062 57.782 55.803 -0.140 0.000 0.844 44 Q CB 0.005 28.685 28.738 -0.097 0.000 0.898 44 Q HN 0.557 nan 8.270 nan 0.000 0.426 45 R N -0.042 120.420 120.500 -0.063 0.000 2.092 45 R HA -0.087 4.249 4.340 -0.007 0.000 0.231 45 R C 2.139 178.440 176.300 0.002 0.000 1.119 45 R CA 1.469 57.544 56.100 -0.041 0.000 0.970 45 R CB -0.799 29.471 30.300 -0.051 0.000 0.864 45 R HN 0.256 nan 8.270 nan 0.000 0.440 46 L N 0.471 121.727 121.223 0.055 0.000 2.093 46 L HA -0.111 4.224 4.340 -0.007 0.000 0.208 46 L C 2.764 179.694 176.870 0.100 0.000 1.085 46 L CA 1.613 56.560 54.840 0.179 0.000 0.755 46 L CB -0.517 41.783 42.059 0.402 0.000 0.904 46 L HN 0.345 nan 8.230 nan 0.000 0.435 47 Q N -0.161 119.482 119.800 -0.263 0.000 2.050 47 Q HA -0.221 4.114 4.340 -0.007 0.000 0.202 47 Q C 1.853 177.772 176.000 -0.135 0.000 0.980 47 Q CA 1.718 57.244 55.803 -0.462 0.000 0.840 47 Q CB -0.081 28.206 28.738 -0.752 0.000 0.898 47 Q HN 0.456 nan 8.270 nan 0.000 0.424 48 D N 0.281 120.620 120.400 -0.101 0.000 2.117 48 D HA -0.139 4.497 4.640 -0.007 0.000 0.197 48 D C 1.747 178.060 176.300 0.021 0.000 0.987 48 D CA 1.371 55.347 54.000 -0.039 0.000 0.829 48 D CB -0.293 40.481 40.800 -0.044 0.000 0.961 48 D HN 0.272 nan 8.370 nan 0.000 0.460 49 A N 0.315 123.167 122.820 0.054 0.000 1.877 49 A HA -0.205 4.111 4.320 -0.007 0.000 0.216 49 A C 2.539 180.201 177.584 0.130 0.000 1.186 49 A CA 1.465 53.563 52.037 0.101 0.000 0.620 49 A CB -1.029 18.046 19.000 0.124 0.000 0.822 49 A HN 0.363 nan 8.150 nan 0.000 0.443 50 C N -1.094 118.307 119.300 0.169 0.000 2.429 50 C HA -0.111 4.345 4.460 -0.007 0.000 0.277 50 C C 2.871 177.938 174.990 0.129 0.000 1.262 50 C CA 1.268 60.401 59.018 0.192 0.000 1.733 50 C CB -1.262 26.667 27.740 0.316 0.000 2.010 50 C HN 0.791 nan 8.230 nan 0.000 0.483 51 Q N 0.518 120.373 119.800 0.092 0.000 2.050 51 Q HA -0.192 4.144 4.340 -0.007 0.000 0.202 51 Q C 2.344 178.378 176.000 0.057 0.000 0.980 51 Q CA 1.580 57.418 55.803 0.058 0.000 0.840 51 Q CB -0.154 28.597 28.738 0.021 0.000 0.898 51 Q HN 0.597 nan 8.270 nan 0.000 0.424 52 R N -0.290 120.246 120.500 0.060 0.000 2.189 52 R HA 0.000 4.336 4.340 -0.007 0.000 0.218 52 R C 1.761 178.106 176.300 0.074 0.000 1.074 52 R CA 0.680 56.817 56.100 0.062 0.000 0.991 52 R CB 0.075 30.412 30.300 0.061 0.000 0.883 52 R HN 0.324 nan 8.270 nan 0.000 0.457 53 L N -0.043 121.231 121.223 0.084 0.000 2.611 53 L HA 0.201 4.537 4.340 -0.007 0.000 0.229 53 L C 0.522 177.435 176.870 0.072 0.000 1.137 53 L CA -0.051 54.837 54.840 0.081 0.000 0.901 53 L CB 0.027 42.147 42.059 0.102 0.000 1.098 53 L HN 0.214 nan 8.230 nan 0.000 0.456 54 M N -0.078 119.563 119.600 0.068 0.000 2.653 54 M HA -0.213 4.263 4.480 -0.007 0.000 0.203 54 M C -0.432 175.906 176.300 0.064 0.000 0.502 54 M CA 0.927 56.261 55.300 0.058 0.000 0.601 54 M CB -1.406 31.221 32.600 0.046 0.000 2.228 54 M HN 0.124 nan 8.290 nan 0.000 0.711 55 I N -0.052 120.568 120.570 0.083 0.000 2.297 55 I HA 0.225 4.391 4.170 -0.007 0.000 0.291 55 I C 0.651 176.808 176.117 0.068 0.000 1.033 55 I CA -0.119 61.230 61.300 0.082 0.000 1.253 55 I CB 1.600 39.668 38.000 0.113 0.000 1.396 55 I HN 0.071 nan 8.210 nan 0.000 0.476 56 S N 5.936 121.651 115.700 0.026 0.000 2.438 56 S HA 0.527 4.993 4.470 -0.007 0.000 0.293 56 S C -0.558 173.977 174.600 -0.110 0.000 1.141 56 S CA -0.439 57.763 58.200 0.003 0.000 1.080 56 S CB 0.181 63.383 63.200 0.004 0.000 0.978 56 S HN 0.689 nan 8.310 nan 0.000 0.479 57 C N 3.248 122.441 119.300 -0.179 0.000 2.712 57 C HA 0.618 5.073 4.460 -0.007 0.000 0.308 57 C C -0.012 174.695 174.990 -0.471 0.000 1.201 57 C CA -0.906 57.715 59.018 -0.661 0.000 1.554 57 C CB 1.700 28.515 27.740 -1.542 0.000 2.117 57 C HN 0.832 nan 8.230 nan 0.000 0.480 58 D N 0.669 120.737 120.400 -0.553 0.000 2.599 58 D HA 0.108 4.744 4.640 -0.007 0.000 0.249 58 D C 0.498 176.661 176.300 -0.229 0.000 1.313 58 D CA 0.044 53.913 54.000 -0.218 0.000 0.815 58 D CB 0.123 40.891 40.800 -0.054 0.000 1.077 58 D HN 0.611 nan 8.370 nan 0.000 0.492 59 F N -1.666 118.056 119.950 -0.380 0.000 2.731 59 F HA 0.302 4.825 4.527 -0.006 0.000 0.304 59 F C 1.241 176.870 175.800 -0.286 0.000 1.133 59 F CA -1.564 56.256 58.000 -0.299 0.000 1.380 59 F CB -1.320 37.496 39.000 -0.307 0.000 1.079 59 F HN -0.119 nan 8.300 nan 0.000 0.550 60 W N 1.859 123.308 121.300 0.248 0.000 2.338 60 W HA -0.095 4.561 4.660 -0.007 0.000 0.304 60 W C -0.462 176.150 176.519 0.154 0.000 1.212 60 W CA 1.163 58.639 57.345 0.218 0.000 1.264 60 W CB -2.026 27.498 29.460 0.107 0.000 1.142 60 W HN 0.090 nan 8.180 nan 0.000 0.512 61 P HA -0.167 nan 4.420 nan 0.000 0.219 61 P C 1.069 178.453 177.300 0.139 0.000 1.150 61 P CA 1.634 64.850 63.100 0.194 0.000 0.814 61 P CB -0.029 31.757 31.700 0.144 0.000 0.787 62 Q N -0.651 119.221 119.800 0.120 0.000 2.079 62 Q HA -0.101 4.234 4.340 -0.007 0.000 0.200 62 Q C 2.083 178.101 176.000 0.030 0.000 0.974 62 Q CA 0.968 56.806 55.803 0.059 0.000 0.840 62 Q CB -1.333 27.427 28.738 0.036 0.000 0.898 62 Q HN 0.154 nan 8.270 nan 0.000 0.430 63 L N 0.924 122.169 121.223 0.037 0.000 2.042 63 L HA -0.209 4.127 4.340 -0.007 0.000 0.210 63 L C 2.111 179.031 176.870 0.083 0.000 1.076 63 L CA 2.013 56.859 54.840 0.010 0.000 0.749 63 L CB -0.451 41.629 42.059 0.035 0.000 0.893 63 L HN 0.305 nan 8.230 nan 0.000 0.432 64 E N -1.078 119.207 120.200 0.142 0.000 2.072 64 E HA -0.266 4.080 4.350 -0.007 0.000 0.191 64 E C 2.094 178.738 176.600 0.074 0.000 0.985 64 E CA 1.297 57.771 56.400 0.123 0.000 0.801 64 E CB -0.113 29.673 29.700 0.143 0.000 0.750 64 E HN 0.711 nan 8.360 nan 0.000 0.452 65 Q N 0.264 120.101 119.800 0.061 0.000 2.084 65 Q HA -0.197 4.139 4.340 -0.007 0.000 0.202 65 Q C 2.093 178.107 176.000 0.024 0.000 0.978 65 Q CA 1.736 57.562 55.803 0.039 0.000 0.844 65 Q CB -0.064 28.694 28.738 0.032 0.000 0.898 65 Q HN 0.363 nan 8.270 nan 0.000 0.426 66 E N 0.333 120.543 120.200 0.016 0.000 2.106 66 E HA -0.145 4.201 4.350 -0.007 0.000 0.192 66 E C 1.987 178.591 176.600 0.007 0.000 0.984 66 E CA 1.003 57.405 56.400 0.002 0.000 0.806 66 E CB -0.029 29.659 29.700 -0.020 0.000 0.750 66 E HN 0.361 nan 8.360 nan 0.000 0.458 67 M N 0.546 120.157 119.600 0.018 0.000 2.117 67 M HA -0.160 4.316 4.480 -0.007 0.000 0.262 67 M C 2.112 178.417 176.300 0.008 0.000 1.065 67 M CA 1.397 56.706 55.300 0.014 0.000 1.114 67 M CB -0.112 32.505 32.600 0.028 0.000 1.361 67 M HN -0.065 nan 8.290 nan 0.000 0.408 68 K N -0.415 119.995 120.400 0.016 0.000 2.057 68 K HA -0.095 4.221 4.320 -0.007 0.000 0.207 68 K C 2.013 178.615 176.600 0.003 0.000 1.049 68 K CA 1.715 58.008 56.287 0.010 0.000 0.931 68 K CB -0.359 32.151 32.500 0.017 0.000 0.714 68 K HN 0.331 nan 8.250 nan 0.000 0.440 69 T N 2.179 116.736 114.554 0.005 0.000 2.708 69 T HA -0.093 4.252 4.350 -0.007 0.000 0.266 69 T C 1.900 176.598 174.700 -0.005 0.000 1.037 69 T CA 0.928 63.028 62.100 0.001 0.000 1.146 69 T CB -0.172 68.698 68.868 0.002 0.000 0.865 69 T HN 0.113 nan 8.240 nan 0.000 0.435 70 L N 0.614 121.833 121.223 -0.007 0.000 2.083 70 L HA -0.125 4.210 4.340 -0.007 0.000 0.209 70 L C 2.993 179.855 176.870 -0.015 0.000 1.083 70 L CA 1.208 56.040 54.840 -0.013 0.000 0.752 70 L CB -0.630 41.420 42.059 -0.015 0.000 0.899 70 L HN 0.276 nan 8.230 nan 0.000 0.433 71 A N -0.145 122.667 122.820 -0.013 0.000 1.902 71 A HA -0.182 4.134 4.320 -0.007 0.000 0.217 71 A C 2.501 180.076 177.584 -0.014 0.000 1.181 71 A CA 1.690 53.717 52.037 -0.016 0.000 0.623 71 A CB -0.641 18.348 19.000 -0.019 0.000 0.818 71 A HN 0.425 nan 8.150 nan 0.000 0.443 72 A N -0.183 122.630 122.820 -0.011 0.000 1.933 72 A HA -0.167 4.148 4.320 -0.007 0.000 0.218 72 A C 1.899 179.477 177.584 -0.010 0.000 1.175 72 A CA 1.705 53.736 52.037 -0.010 0.000 0.628 72 A CB -0.508 18.488 19.000 -0.007 0.000 0.814 72 A HN 0.646 nan 8.150 nan 0.000 0.444 73 E N -1.036 119.157 120.200 -0.011 0.000 2.051 73 E HA -0.249 4.096 4.350 -0.007 0.000 0.192 73 E C 2.242 178.835 176.600 -0.013 0.000 0.991 73 E CA 1.487 57.880 56.400 -0.012 0.000 0.799 73 E CB -0.140 29.551 29.700 -0.015 0.000 0.748 73 E HN 0.689 nan 8.360 nan 0.000 0.449 74 Q N 0.255 120.047 119.800 -0.014 0.000 2.172 74 Q HA -0.176 4.159 4.340 -0.007 0.000 0.200 74 Q C 0.965 176.962 176.000 -0.006 0.000 0.964 74 Q CA 1.425 57.222 55.803 -0.010 0.000 0.855 74 Q CB 0.252 28.984 28.738 -0.009 0.000 0.918 74 Q HN 0.235 nan 8.270 nan 0.000 0.444 75 Q N -1.689 118.104 119.800 -0.011 0.000 2.234 75 Q HA -0.241 4.095 4.340 -0.007 0.000 0.178 75 Q C -0.530 175.458 176.000 -0.019 0.000 2.907 75 Q CA 1.833 57.628 55.803 -0.014 0.000 0.208 75 Q CB -1.268 27.464 28.738 -0.010 0.000 0.209 75 Q HN 0.484 nan 8.270 nan 0.000 0.389 76 N N -0.102 118.593 118.700 -0.008 0.000 2.310 76 N HA 0.595 5.331 4.740 -0.007 0.000 0.292 76 N C -0.114 175.415 175.510 0.031 0.000 1.049 76 N CA 0.696 53.737 53.050 -0.015 0.000 0.849 76 N CB 2.357 40.831 38.487 -0.021 0.000 1.532 76 N HN 0.481 nan 8.380 nan 0.000 0.479 77 G N -0.036 108.789 108.800 0.043 0.000 2.441 77 G HA2 0.197 4.152 3.960 -0.007 0.000 0.222 77 G HA3 0.197 4.152 3.960 -0.007 0.000 0.222 77 G C -2.012 172.978 174.900 0.149 0.000 1.254 77 G CA -0.418 44.767 45.100 0.142 0.000 0.959 77 G HN 0.318 nan 8.290 nan 0.000 0.474 78 V N 0.688 120.683 119.914 0.135 0.000 2.588 78 V HA 0.697 4.812 4.120 -0.007 0.000 0.304 78 V C -0.748 175.380 176.094 0.056 0.000 1.042 78 V CA -0.592 61.779 62.300 0.118 0.000 0.877 78 V CB 1.476 33.398 31.823 0.166 0.000 0.996 78 V HN 1.029 nan 8.190 nan 0.000 0.425 79 L N 4.548 125.782 121.223 0.019 0.000 2.313 79 L HA 0.682 5.017 4.340 -0.007 0.000 0.283 79 L C -0.426 176.457 176.870 0.022 0.000 1.013 79 L CA -0.006 54.835 54.840 0.001 0.000 0.816 79 L CB 1.263 43.301 42.059 -0.036 0.000 1.236 79 L HN 0.686 nan 8.230 nan 0.000 0.419 80 K N 4.246 124.684 120.400 0.064 0.000 2.244 80 K HA 0.727 5.042 4.320 -0.007 0.000 0.260 80 K C -1.775 174.904 176.600 0.132 0.000 0.951 80 K CA -0.722 55.639 56.287 0.124 0.000 0.826 80 K CB 1.717 34.311 32.500 0.157 0.000 1.108 80 K HN 0.571 nan 8.250 nan 0.000 0.433 81 V N 4.385 124.398 119.914 0.165 0.000 2.540 81 V HA 0.404 4.519 4.120 -0.007 0.000 0.302 81 V C -0.721 175.500 176.094 0.213 0.000 1.035 81 V CA -0.912 61.480 62.300 0.154 0.000 0.873 81 V CB 1.790 33.693 31.823 0.134 0.000 0.992 81 V HN 0.536 nan 8.190 nan 0.000 0.428 82 V N 6.159 126.169 119.914 0.161 0.000 2.555 82 V HA 0.574 4.690 4.120 -0.007 0.000 0.302 82 V C -0.414 175.761 176.094 0.134 0.000 1.038 82 V CA -0.468 61.937 62.300 0.174 0.000 0.887 82 V CB 1.993 33.875 31.823 0.098 0.000 0.991 82 V HN 0.702 nan 8.190 nan 0.000 0.434 83 I N 4.025 124.705 120.570 0.182 0.000 2.465 83 I HA 0.594 4.760 4.170 -0.007 0.000 0.291 83 I C 0.067 176.284 176.117 0.168 0.000 1.014 83 I CA -0.028 61.375 61.300 0.171 0.000 1.093 83 I CB 2.218 40.369 38.000 0.252 0.000 1.267 83 I HN 0.745 nan 8.210 nan 0.000 0.431 84 S N 5.159 120.938 115.700 0.132 0.000 2.638 84 S HA 0.498 4.964 4.470 -0.007 0.000 0.302 84 S C 0.720 175.392 174.600 0.120 0.000 1.096 84 S CA -0.836 57.436 58.200 0.121 0.000 0.953 84 S CB 2.068 65.315 63.200 0.079 0.000 1.107 84 S HN 0.702 nan 8.310 nan 0.000 0.503 85 R N 0.505 121.074 120.500 0.116 0.000 2.200 85 R HA 0.150 4.486 4.340 -0.007 0.000 0.234 85 R C 1.227 177.577 176.300 0.083 0.000 1.127 85 R CA 1.500 57.662 56.100 0.103 0.000 0.989 85 R CB -0.953 29.415 30.300 0.114 0.000 0.869 85 R HN 1.194 nan 8.270 nan 0.000 0.459 86 G N -1.179 107.663 108.800 0.070 0.000 2.500 86 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.209 86 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.209 86 G C -0.878 174.042 174.900 0.034 0.000 1.283 86 G CA -0.337 44.791 45.100 0.048 0.000 0.960 86 G HN 0.262 nan 8.290 nan 0.000 0.528 87 S N -0.196 115.518 115.700 0.022 0.000 2.690 87 S HA 0.945 5.411 4.470 -0.007 0.000 0.291 87 S C 0.711 175.327 174.600 0.027 0.000 1.138 87 S CA 1.135 59.341 58.200 0.010 0.000 1.013 87 S CB 1.136 64.333 63.200 -0.004 0.000 1.053 87 S HN 2.616 nan 8.310 nan 0.000 0.539 88 G N -0.449 108.367 108.800 0.027 0.000 2.384 88 G HA2 0.466 4.421 3.960 -0.007 0.000 0.668 88 G HA3 0.466 4.421 3.960 -0.007 0.000 0.668 88 G C -0.125 174.814 174.900 0.065 0.000 1.280 88 G CA -0.172 44.951 45.100 0.037 0.000 0.992 88 G HN 1.891 nan 8.290 nan 0.000 0.512 89 G N -1.265 107.570 108.800 0.057 0.000 2.705 89 G HA2 0.415 4.371 3.960 -0.007 0.000 0.686 89 G HA3 0.415 4.371 3.960 -0.007 0.000 0.686 89 G C -0.188 174.752 174.900 0.066 0.000 1.285 89 G CA 0.654 45.795 45.100 0.069 0.000 0.800 89 G HN 2.140 nan 8.290 nan 0.000 0.611 90 R N 1.506 122.034 120.500 0.047 0.000 2.229 90 R HA 0.725 5.061 4.340 -0.007 0.000 0.328 90 R C 1.310 177.616 176.300 0.011 0.000 1.009 90 R CA 0.285 56.400 56.100 0.026 0.000 0.864 90 R CB 1.205 31.510 30.300 0.009 0.000 1.085 90 R HN 2.532 nan 8.270 nan 0.000 0.453 91 G N 2.367 111.161 108.800 -0.010 0.000 2.611 91 G HA2 -0.398 3.558 3.960 -0.007 0.000 0.301 91 G HA3 -0.398 3.558 3.960 -0.007 0.000 0.301 91 G C 0.050 174.874 174.900 -0.128 0.000 1.233 91 G CA 0.615 45.633 45.100 -0.137 0.000 0.993 91 G HN 0.707 nan 8.290 nan 0.000 0.553 92 Y N 1.770 121.991 120.300 -0.132 0.000 2.546 92 Y HA 0.435 4.981 4.550 -0.008 0.000 0.287 92 Y C 2.303 178.133 175.900 -0.117 0.000 1.158 92 Y CA 0.444 58.359 58.100 -0.308 0.000 1.307 92 Y CB -0.432 37.804 38.460 -0.373 0.000 1.036 92 Y HN 0.490 nan 8.280 nan 0.000 0.532 93 S N 0.361 116.105 115.700 0.074 0.000 2.562 93 S HA 0.032 4.498 4.470 -0.007 0.000 0.281 93 S C 1.459 176.105 174.600 0.077 0.000 1.333 93 S CA 0.186 58.422 58.200 0.061 0.000 1.052 93 S CB 0.594 63.818 63.200 0.040 0.000 0.884 93 S HN 0.489 nan 8.310 nan 0.000 0.506 94 T N 3.327 117.918 114.554 0.062 0.000 3.107 94 T HA 0.254 4.599 4.350 -0.007 0.000 0.249 94 T C 0.639 175.371 174.700 0.052 0.000 1.096 94 T CA -0.145 61.996 62.100 0.067 0.000 1.012 94 T CB -0.467 68.436 68.868 0.058 0.000 0.977 94 T HN 0.516 nan 8.240 nan 0.000 0.527 95 L N 2.536 123.785 121.223 0.042 0.000 2.455 95 L HA 0.221 4.556 4.340 -0.007 0.000 0.272 95 L C 0.311 177.201 176.870 0.033 0.000 1.174 95 L CA -0.163 54.696 54.840 0.032 0.000 0.869 95 L CB -0.015 42.059 42.059 0.025 0.000 1.130 95 L HN 0.333 nan 8.230 nan 0.000 0.474 96 N N -0.087 118.630 118.700 0.029 0.000 2.828 96 N HA -0.168 4.568 4.740 -0.007 0.000 0.248 96 N C 0.109 175.637 175.510 0.031 0.000 1.044 96 N CA 1.153 54.218 53.050 0.026 0.000 0.851 96 N CB -1.189 37.311 38.487 0.022 0.000 1.136 96 N HN 0.758 nan 8.380 nan 0.000 0.572 97 S N -0.711 115.013 115.700 0.040 0.000 2.652 97 S HA 0.804 5.270 4.470 -0.007 0.000 0.270 97 S C 0.898 175.523 174.600 0.040 0.000 1.243 97 S CA 0.428 58.656 58.200 0.047 0.000 0.999 97 S CB 2.617 65.858 63.200 0.068 0.000 0.973 97 S HN 1.184 nan 8.310 nan 0.000 0.544 98 G N 0.729 109.553 108.800 0.040 0.000 2.462 98 G HA2 0.180 4.136 3.960 -0.007 0.000 0.685 98 G HA3 0.180 4.136 3.960 -0.007 0.000 0.685 98 G C -3.166 171.751 174.900 0.029 0.000 1.295 98 G CA -0.498 44.625 45.100 0.038 0.000 0.941 98 G HN 0.854 nan 8.290 nan 0.000 0.554 99 P HA 0.643 nan 4.420 nan 0.000 0.278 99 P C 0.392 177.730 177.300 0.064 0.000 1.266 99 P CA 0.346 63.468 63.100 0.037 0.000 0.807 99 P CB 0.845 32.565 31.700 0.034 0.000 1.094 100 A N 0.841 123.715 122.820 0.090 0.000 2.507 100 A HA 0.310 4.625 4.320 -0.007 0.000 0.235 100 A C 0.369 178.053 177.584 0.167 0.000 1.070 100 A CA 0.403 52.527 52.037 0.146 0.000 0.768 100 A CB -0.815 18.297 19.000 0.186 0.000 1.011 100 A HN 0.546 nan 8.150 nan 0.000 0.502 101 T N 2.240 116.862 114.554 0.114 0.000 2.829 101 T HA 0.564 4.910 4.350 -0.007 0.000 0.282 101 T C 0.113 174.801 174.700 -0.020 0.000 0.990 101 T CA -0.421 61.700 62.100 0.035 0.000 1.028 101 T CB 0.711 69.588 68.868 0.016 0.000 0.951 101 T HN 0.761 nan 8.240 nan 0.000 0.460 102 R N 2.317 122.712 120.500 -0.174 0.000 2.599 102 R HA 0.773 5.108 4.340 -0.007 0.000 0.295 102 R C -1.475 174.745 176.300 -0.134 0.000 0.963 102 R CA -0.862 55.083 56.100 -0.257 0.000 0.883 102 R CB 1.047 30.947 30.300 -0.667 0.000 1.171 102 R HN 0.518 nan 8.270 nan 0.000 0.450 103 I N 4.000 124.539 120.570 -0.051 0.000 2.478 103 I HA 0.355 4.521 4.170 -0.007 0.000 0.287 103 I C -1.171 174.993 176.117 0.079 0.000 1.042 103 I CA -1.035 60.277 61.300 0.021 0.000 1.067 103 I CB 1.916 39.921 38.000 0.008 0.000 1.233 103 I HN 0.449 nan 8.210 nan 0.000 0.431 104 L N 5.543 126.835 121.223 0.114 0.000 2.354 104 L HA 0.796 5.132 4.340 -0.007 0.000 0.264 104 L C -0.205 176.744 176.870 0.131 0.000 1.008 104 L CA -0.157 54.747 54.840 0.106 0.000 0.819 104 L CB 2.291 44.373 42.059 0.039 0.000 1.339 104 L HN 0.748 nan 8.230 nan 0.000 0.420 105 S N 0.100 115.842 115.700 0.069 0.000 2.588 105 S HA 0.937 5.402 4.470 -0.007 0.000 0.269 105 S C -1.096 173.471 174.600 -0.056 0.000 1.157 105 S CA -0.733 57.424 58.200 -0.071 0.000 0.824 105 S CB 1.720 64.783 63.200 -0.228 0.000 1.126 105 S HN 0.763 nan 8.310 nan 0.000 0.464 106 V N -1.248 118.606 119.914 -0.099 0.000 3.007 106 V HA 0.992 5.108 4.120 -0.007 0.000 0.311 106 V C -0.289 175.773 176.094 -0.053 0.000 1.120 106 V CA -0.182 62.090 62.300 -0.046 0.000 0.980 106 V CB 1.101 32.905 31.823 -0.032 0.000 1.033 106 V HN 1.513 nan 8.190 nan 0.000 0.429 107 T N -0.034 114.518 114.554 -0.004 0.000 2.883 107 T HA 0.896 5.241 4.350 -0.007 0.000 0.296 107 T C 0.139 174.867 174.700 0.047 0.000 1.117 107 T CA -0.226 61.878 62.100 0.006 0.000 1.006 107 T CB 1.686 70.564 68.868 0.017 0.000 1.191 107 T HN 2.007 nan 8.240 nan 0.000 0.508 108 A N 0.801 123.652 122.820 0.051 0.000 2.386 108 A HA 0.457 4.772 4.320 -0.007 0.000 0.246 108 A C -0.422 177.258 177.584 0.161 0.000 1.089 108 A CA -0.414 51.678 52.037 0.092 0.000 0.790 108 A CB -0.406 18.634 19.000 0.066 0.000 1.042 108 A HN 0.874 nan 8.150 nan 0.000 0.497 109 Y N 1.723 122.060 120.300 0.063 0.000 2.402 109 Y HA 0.400 4.946 4.550 -0.005 0.000 0.333 109 Y C -1.863 174.118 175.900 0.136 0.000 1.076 109 Y CA -2.109 56.058 58.100 0.111 0.000 1.299 109 Y CB 0.105 38.621 38.460 0.093 0.000 1.197 109 Y HN 0.454 nan 8.280 nan 0.000 0.517 110 P HA 0.129 nan 4.420 nan 0.000 0.268 110 P C -0.030 177.135 177.300 -0.225 0.000 1.204 110 P CA 0.345 63.319 63.100 -0.211 0.000 0.768 110 P CB 1.065 32.595 31.700 -0.284 0.000 0.842 111 A N 3.764 126.559 122.820 -0.041 0.000 1.841 111 A HA -0.250 4.066 4.320 -0.007 0.000 0.216 111 A C 1.984 179.565 177.584 -0.004 0.000 1.199 111 A CA 1.923 53.966 52.037 0.011 0.000 0.621 111 A CB -1.781 17.237 19.000 0.029 0.000 0.835 111 A HN 0.810 nan 8.150 nan 0.000 0.445 112 H N -2.192 116.763 119.070 -0.191 0.000 2.489 112 H HA -0.194 4.359 4.556 -0.004 0.000 0.295 112 H C 1.762 177.042 175.328 -0.080 0.000 1.082 112 H CA 1.714 57.672 56.048 -0.149 0.000 1.295 112 H CB -1.036 28.605 29.762 -0.201 0.000 1.380 112 H HN 0.514 nan 8.280 nan 0.000 0.548 113 Y N 2.071 122.010 120.300 -0.603 0.000 2.053 113 Y HA -0.227 4.320 4.550 -0.005 0.000 0.277 113 Y C 2.433 178.259 175.900 -0.123 0.000 1.159 113 Y CA 1.635 59.484 58.100 -0.418 0.000 1.125 113 Y CB -0.787 37.438 38.460 -0.392 0.000 0.969 113 Y HN 0.225 nan 8.280 nan 0.000 0.492 114 D N -0.668 119.817 120.400 0.142 0.000 2.116 114 D HA -0.198 4.437 4.640 -0.007 0.000 0.193 114 D C 2.340 178.689 176.300 0.080 0.000 0.998 114 D CA 1.556 55.631 54.000 0.124 0.000 0.836 114 D CB -0.347 40.528 40.800 0.125 0.000 0.951 114 D HN 0.059 nan 8.370 nan 0.000 0.449 115 R N 0.531 121.067 120.500 0.060 0.000 2.094 115 R HA -0.089 4.247 4.340 -0.007 0.000 0.239 115 R C 2.401 178.729 176.300 0.046 0.000 1.137 115 R CA 1.168 57.298 56.100 0.050 0.000 0.943 115 R CB -0.902 29.428 30.300 0.050 0.000 0.850 115 R HN 0.223 nan 8.270 nan 0.000 0.433 116 L N -0.274 120.977 121.223 0.046 0.000 2.083 116 L HA -0.149 4.187 4.340 -0.007 0.000 0.209 116 L C 2.780 179.673 176.870 0.037 0.000 1.083 116 L CA 1.582 56.450 54.840 0.047 0.000 0.752 116 L CB -0.399 41.696 42.059 0.061 0.000 0.899 116 L HN 0.273 nan 8.230 nan 0.000 0.433 117 R N 0.201 120.734 120.500 0.056 0.000 2.083 117 R HA -0.167 4.169 4.340 -0.007 0.000 0.237 117 R C 1.841 178.150 176.300 0.015 0.000 1.137 117 R CA 1.871 57.996 56.100 0.042 0.000 0.951 117 R CB -0.080 30.277 30.300 0.094 0.000 0.851 117 R HN 0.429 nan 8.270 nan 0.000 0.434 118 N N -0.119 118.603 118.700 0.037 0.000 2.446 118 N HA -0.087 4.648 4.740 -0.007 0.000 0.179 118 N C 0.887 176.407 175.510 0.017 0.000 1.054 118 N CA 0.813 53.883 53.050 0.033 0.000 0.905 118 N CB 0.212 38.726 38.487 0.045 0.000 0.973 118 N HN 0.368 nan 8.380 nan 0.000 0.448 119 E N -0.440 119.767 120.200 0.012 0.000 2.413 119 E HA 0.267 4.612 4.350 -0.007 0.000 0.203 119 E C 0.060 176.659 176.600 -0.001 0.000 0.957 119 E CA 0.102 56.508 56.400 0.011 0.000 0.950 119 E CB 0.571 30.283 29.700 0.020 0.000 0.957 119 E HN 0.241 nan 8.360 nan 0.000 0.497 120 G N 0.944 109.732 108.800 -0.020 0.000 2.692 120 G HA2 -0.162 3.793 3.960 -0.007 0.000 0.686 120 G HA3 -0.162 3.793 3.960 -0.007 0.000 0.686 120 G C -0.756 174.148 174.900 0.007 0.000 1.243 120 G CA -0.672 44.410 45.100 -0.031 0.000 0.782 120 G HN 0.051 nan 8.290 nan 0.000 0.625 121 I N 1.175 121.755 120.570 0.018 0.000 2.392 121 I HA 0.474 4.640 4.170 -0.007 0.000 0.295 121 I C 0.934 177.092 176.117 0.069 0.000 0.985 121 I CA -0.216 61.113 61.300 0.049 0.000 1.221 121 I CB 1.483 39.518 38.000 0.058 0.000 1.366 121 I HN 0.543 nan 8.210 nan 0.000 0.467 122 T N 7.081 121.674 114.554 0.065 0.000 2.795 122 T HA 0.592 4.938 4.350 -0.007 0.000 0.282 122 T C 0.082 174.827 174.700 0.074 0.000 0.980 122 T CA -0.470 61.672 62.100 0.069 0.000 1.012 122 T CB 1.279 70.174 68.868 0.045 0.000 0.936 122 T HN 0.251 nan 8.240 nan 0.000 0.457 123 L N 2.367 123.643 121.223 0.088 0.000 2.325 123 L HA 0.807 5.142 4.340 -0.007 0.000 0.278 123 L C 0.082 176.987 176.870 0.059 0.000 1.023 123 L CA -1.086 53.802 54.840 0.081 0.000 0.811 123 L CB 1.509 43.628 42.059 0.100 0.000 1.249 123 L HN 0.675 nan 8.230 nan 0.000 0.431 124 A N 2.880 125.729 122.820 0.048 0.000 2.371 124 A HA 0.585 4.901 4.320 -0.007 0.000 0.311 124 A C -0.904 176.697 177.584 0.028 0.000 1.068 124 A CA -0.617 51.440 52.037 0.034 0.000 0.744 124 A CB 1.521 20.541 19.000 0.034 0.000 1.239 124 A HN 0.594 nan 8.150 nan 0.000 0.435 125 L N 2.371 123.602 121.223 0.014 0.000 2.540 125 L HA 0.299 4.635 4.340 -0.007 0.000 0.276 125 L C 0.701 177.572 176.870 0.001 0.000 1.212 125 L CA 0.882 55.723 54.840 0.002 0.000 0.893 125 L CB 0.679 42.731 42.059 -0.012 0.000 1.138 125 L HN 0.658 nan 8.230 nan 0.000 0.491 126 S N 6.034 121.729 115.700 -0.007 0.000 2.537 126 S HA 0.495 4.961 4.470 -0.007 0.000 0.275 126 S C -1.443 173.118 174.600 -0.065 0.000 1.272 126 S CA -1.095 57.088 58.200 -0.028 0.000 1.050 126 S CB 0.881 64.063 63.200 -0.029 0.000 0.961 126 S HN 0.713 nan 8.310 nan 0.000 0.496 127 P HA 0.073 nan 4.420 nan 0.000 0.231 127 P C -0.129 177.062 177.300 -0.182 0.000 1.168 127 P CA 0.280 63.303 63.100 -0.129 0.000 0.779 127 P CB -0.037 31.588 31.700 -0.124 0.000 0.844 128 V N 2.038 121.803 119.914 -0.248 0.000 2.432 128 V HA 0.184 4.300 4.120 -0.007 0.000 0.271 128 V C 0.789 176.829 176.094 -0.090 0.000 1.046 128 V CA -0.233 61.951 62.300 -0.193 0.000 0.945 128 V CB 0.357 32.047 31.823 -0.222 0.000 0.992 128 V HN 0.007 nan 8.190 nan 0.000 0.471 129 R N 4.503 124.967 120.500 -0.060 0.000 2.393 129 R HA 0.588 4.924 4.340 -0.007 0.000 0.310 129 R C -0.803 175.494 176.300 -0.004 0.000 0.968 129 R CA -0.732 55.350 56.100 -0.030 0.000 0.867 129 R CB 1.539 31.817 30.300 -0.038 0.000 1.124 129 R HN 0.611 nan 8.270 nan 0.000 0.450 130 L N 2.171 123.405 121.223 0.018 0.000 2.416 130 L HA 0.202 4.538 4.340 -0.007 0.000 0.272 130 L C 1.275 178.170 176.870 0.043 0.000 1.161 130 L CA -0.186 54.677 54.840 0.039 0.000 0.845 130 L CB 0.427 42.520 42.059 0.057 0.000 1.119 130 L HN 0.730 nan 8.230 nan 0.000 0.464 131 G N 2.852 111.680 108.800 0.046 0.000 2.544 131 G HA2 0.277 4.233 3.960 -0.007 0.000 0.242 131 G HA3 0.277 4.233 3.960 -0.007 0.000 0.242 131 G C -0.216 174.721 174.900 0.062 0.000 1.247 131 G CA -0.576 44.552 45.100 0.046 0.000 0.840 131 G HN 0.626 nan 8.290 nan 0.000 0.578 132 R N 1.127 121.664 120.500 0.062 0.000 2.255 132 R HA 0.341 4.676 4.340 -0.007 0.000 0.326 132 R C -0.612 175.729 176.300 0.067 0.000 0.986 132 R CA -0.621 55.523 56.100 0.073 0.000 0.847 132 R CB 1.061 31.412 30.300 0.084 0.000 1.111 132 R HN 0.475 nan 8.270 nan 0.000 0.452 133 N N 3.888 122.632 118.700 0.073 0.000 2.699 133 N HA 0.154 4.890 4.740 -0.007 0.000 0.271 133 N C -2.382 173.175 175.510 0.078 0.000 1.216 133 N CA -1.832 51.267 53.050 0.081 0.000 0.844 133 N CB 1.706 40.239 38.487 0.076 0.000 1.462 133 N HN 0.211 nan 8.380 nan 0.000 0.555 134 P HA -0.063 nan 4.420 nan 0.000 0.226 134 P C 0.927 178.193 177.300 -0.056 0.000 1.153 134 P CA 0.951 64.039 63.100 -0.020 0.000 0.777 134 P CB 0.230 31.883 31.700 -0.078 0.000 0.794 135 H N -0.730 118.345 119.070 0.009 0.000 2.462 135 H HA 0.128 4.679 4.556 -0.007 0.000 0.292 135 H C 1.677 177.008 175.328 0.006 0.000 1.049 135 H CA 0.979 57.028 56.048 0.001 0.000 1.334 135 H CB 0.104 29.857 29.762 -0.015 0.000 1.404 135 H HN 0.212 nan 8.280 nan 0.000 0.544 136 L N -0.134 121.163 121.223 0.123 0.000 2.731 136 L HA 0.293 4.629 4.340 -0.007 0.000 0.240 136 L C 0.963 177.926 176.870 0.156 0.000 1.120 136 L CA -0.299 54.603 54.840 0.104 0.000 0.913 136 L CB 0.501 42.564 42.059 0.008 0.000 1.213 136 L HN -0.011 nan 8.230 nan 0.000 0.515 137 A N 0.077 122.959 122.820 0.102 0.000 2.511 137 A HA 0.427 4.743 4.320 -0.007 0.000 0.242 137 A C 1.398 179.023 177.584 0.068 0.000 1.069 137 A CA 0.892 52.981 52.037 0.088 0.000 0.763 137 A CB -0.034 18.996 19.000 0.049 0.000 1.001 137 A HN 0.540 nan 8.150 nan 0.000 0.498 138 G N 1.267 110.100 108.800 0.055 0.000 2.317 138 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.227 138 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.227 138 G C 0.296 175.207 174.900 0.017 0.000 1.042 138 G CA 0.149 45.262 45.100 0.023 0.000 0.623 138 G HN 0.940 nan 8.290 nan 0.000 0.509 139 I N 1.478 122.087 120.570 0.066 0.000 2.588 139 I HA 0.226 4.391 4.170 -0.007 0.000 0.283 139 I C 1.006 177.108 176.117 -0.024 0.000 1.119 139 I CA -0.001 61.341 61.300 0.071 0.000 1.419 139 I CB 1.185 39.301 38.000 0.192 0.000 1.394 139 I HN 0.053 nan 8.210 nan 0.000 0.562 140 K N 6.350 126.694 120.400 -0.095 0.000 2.480 140 K HA 0.081 4.397 4.320 -0.007 0.000 0.241 140 K C -0.062 176.459 176.600 -0.132 0.000 1.261 140 K CA -0.329 55.800 56.287 -0.263 0.000 1.193 140 K CB -0.338 31.895 32.500 -0.443 0.000 1.598 140 K HN 0.581 nan 8.250 nan 0.000 0.278 141 H N -0.990 118.150 119.070 0.117 0.000 2.534 141 H HA 0.102 4.653 4.556 -0.008 0.000 0.364 141 H C 0.807 176.354 175.328 0.364 0.000 1.328 141 H CA -0.746 55.432 56.048 0.216 0.000 1.415 141 H CB 0.578 30.429 29.762 0.149 0.000 1.573 141 H HN 0.175 nan 8.280 nan 0.000 0.601 142 L N -0.339 121.185 121.223 0.502 0.000 2.554 142 L HA 0.068 4.404 4.340 -0.007 0.000 0.226 142 L C 0.393 177.443 176.870 0.300 0.000 1.137 142 L CA 0.320 55.359 54.840 0.331 0.000 0.863 142 L CB -0.421 41.756 42.059 0.196 0.000 0.985 142 L HN 0.654 nan 8.230 nan 0.000 0.451 143 N N 1.792 120.797 118.700 0.508 0.000 2.739 143 N HA 0.060 4.796 4.740 -0.007 0.000 0.266 143 N C 0.231 175.925 175.510 0.306 0.000 1.168 143 N CA -0.128 53.129 53.050 0.346 0.000 1.055 143 N CB 0.370 39.000 38.487 0.238 0.000 1.393 143 N HN 0.184 nan 8.380 nan 0.000 0.514 144 R N 1.859 122.468 120.500 0.182 0.000 2.652 144 R HA 0.149 4.484 4.340 -0.007 0.000 0.372 144 R C 1.344 177.706 176.300 0.104 0.000 1.104 144 R CA -0.248 55.936 56.100 0.140 0.000 1.072 144 R CB 0.072 30.448 30.300 0.126 0.000 1.367 144 R HN 0.492 nan 8.270 nan 0.000 0.577 145 L N 0.647 121.931 121.223 0.101 0.000 2.127 145 L HA -0.176 4.160 4.340 -0.007 0.000 0.211 145 L C 1.968 178.886 176.870 0.080 0.000 1.089 145 L CA 1.619 56.508 54.840 0.080 0.000 0.757 145 L CB -0.028 42.075 42.059 0.074 0.000 0.899 145 L HN 0.275 nan 8.230 nan 0.000 0.434 146 E N -0.647 119.605 120.200 0.087 0.000 2.077 146 E HA -0.278 4.068 4.350 -0.007 0.000 0.193 146 E C 2.182 178.824 176.600 0.070 0.000 0.989 146 E CA 1.161 57.604 56.400 0.073 0.000 0.800 146 E CB 0.019 29.764 29.700 0.075 0.000 0.746 146 E HN 0.464 nan 8.360 nan 0.000 0.452 147 Q N 0.063 119.910 119.800 0.079 0.000 2.123 147 Q HA -0.086 4.250 4.340 -0.007 0.000 0.199 147 Q C 2.221 178.267 176.000 0.077 0.000 0.966 147 Q CA 0.761 56.611 55.803 0.079 0.000 0.845 147 Q CB -0.154 28.638 28.738 0.091 0.000 0.907 147 Q HN 0.106 nan 8.270 nan 0.000 0.439 148 V N 0.435 120.392 119.914 0.073 0.000 2.343 148 V HA -0.249 3.866 4.120 -0.007 0.000 0.247 148 V C 2.052 178.196 176.094 0.083 0.000 1.051 148 V CA 1.544 63.883 62.300 0.065 0.000 1.036 148 V CB -0.543 31.311 31.823 0.052 0.000 0.654 148 V HN 0.345 nan 8.190 nan 0.000 0.451 149 L N -0.823 120.460 121.223 0.100 0.000 2.056 149 L HA -0.166 4.169 4.340 -0.007 0.000 0.207 149 L C 2.372 179.375 176.870 0.222 0.000 1.078 149 L CA 1.587 56.526 54.840 0.164 0.000 0.749 149 L CB -0.512 41.630 42.059 0.139 0.000 0.901 149 L HN 0.270 nan 8.230 nan 0.000 0.433 150 I N -0.338 120.301 120.570 0.115 0.000 2.163 150 I HA -0.316 3.850 4.170 -0.007 0.000 0.243 150 I C 2.822 179.010 176.117 0.118 0.000 1.085 150 I CA 1.083 62.435 61.300 0.087 0.000 1.347 150 I CB -0.252 37.779 38.000 0.053 0.000 1.044 150 I HN 0.208 nan 8.210 nan 0.000 0.408 151 R N 0.983 121.542 120.500 0.097 0.000 2.091 151 R HA -0.128 4.208 4.340 -0.007 0.000 0.238 151 R C 2.311 178.656 176.300 0.075 0.000 1.136 151 R CA 1.951 58.097 56.100 0.076 0.000 0.959 151 R CB -0.651 29.683 30.300 0.057 0.000 0.856 151 R HN 0.190 nan 8.270 nan 0.000 0.437 152 S N -0.386 115.366 115.700 0.086 0.000 2.368 152 S HA -0.099 4.367 4.470 -0.007 0.000 0.224 152 S C 1.675 176.277 174.600 0.004 0.000 1.029 152 S CA 1.109 59.326 58.200 0.028 0.000 0.988 152 S CB -0.374 62.827 63.200 0.001 0.000 0.838 152 S HN 0.511 nan 8.310 nan 0.000 0.462 153 H N 0.124 119.200 119.070 0.011 0.000 2.423 153 H HA 0.025 4.578 4.556 -0.006 0.000 0.297 153 H C 2.201 177.535 175.328 0.010 0.000 1.075 153 H CA 1.131 57.185 56.048 0.010 0.000 1.342 153 H CB -0.266 29.503 29.762 0.011 0.000 1.395 153 H HN 0.229 nan 8.280 nan 0.000 0.530 154 L N 1.690 122.993 121.223 0.133 0.000 2.083 154 L HA -0.138 4.198 4.340 -0.007 0.000 0.209 154 L C 1.886 178.784 176.870 0.046 0.000 1.083 154 L CA 1.591 56.479 54.840 0.079 0.000 0.752 154 L CB -0.283 41.817 42.059 0.069 0.000 0.899 154 L HN 0.103 nan 8.230 nan 0.000 0.433 155 E N -0.928 119.290 120.200 0.030 0.000 2.409 155 E HA -0.158 4.188 4.350 -0.007 0.000 0.198 155 E C 1.409 178.008 176.600 -0.001 0.000 1.024 155 E CA 0.405 56.809 56.400 0.007 0.000 0.861 155 E CB 0.001 29.697 29.700 -0.007 0.000 0.788 155 E HN 0.622 nan 8.360 nan 0.000 0.521 156 Q N 0.351 120.152 119.800 0.002 0.000 2.365 156 Q HA 0.012 4.348 4.340 -0.007 0.000 0.203 156 Q C 0.892 176.896 176.000 0.007 0.000 0.929 156 Q CA 0.549 56.349 55.803 -0.005 0.000 0.948 156 Q CB 0.470 29.198 28.738 -0.016 0.000 1.043 156 Q HN 0.252 nan 8.270 nan 0.000 0.505 157 T N -3.421 111.142 114.554 0.015 0.000 2.841 157 T HA 0.269 4.614 4.350 -0.007 0.000 0.276 157 T C 0.394 175.101 174.700 0.012 0.000 1.003 157 T CA -0.774 61.336 62.100 0.016 0.000 0.995 157 T CB 1.244 70.127 68.868 0.025 0.000 1.260 157 T HN 0.035 nan 8.240 nan 0.000 0.581 158 N N -0.459 118.249 118.700 0.013 0.000 2.251 158 N HA 0.331 5.067 4.740 -0.007 0.000 0.217 158 N C 0.233 175.755 175.510 0.020 0.000 1.124 158 N CA -0.519 52.538 53.050 0.013 0.000 0.843 158 N CB 0.114 38.606 38.487 0.009 0.000 1.024 158 N HN 0.784 nan 8.380 nan 0.000 0.501 159 A N 0.167 123.003 122.820 0.026 0.000 2.316 159 A HA 0.222 4.537 4.320 -0.007 0.000 0.284 159 A C 0.417 178.026 177.584 0.043 0.000 1.115 159 A CA -0.395 51.664 52.037 0.037 0.000 0.812 159 A CB 0.561 19.585 19.000 0.041 0.000 1.064 159 A HN 0.314 nan 8.150 nan 0.000 0.489 160 D N -0.140 120.292 120.400 0.054 0.000 2.355 160 D HA 0.092 4.728 4.640 -0.007 0.000 0.206 160 D C 0.159 176.505 176.300 0.076 0.000 1.010 160 D CA 0.778 54.816 54.000 0.064 0.000 0.875 160 D CB 0.675 41.519 40.800 0.074 0.000 0.966 160 D HN 0.564 nan 8.370 nan 0.000 0.512 161 E N -0.317 119.928 120.200 0.075 0.000 2.458 161 E HA 0.636 4.982 4.350 -0.007 0.000 0.278 161 E C -1.408 175.235 176.600 0.072 0.000 1.004 161 E CA -0.823 55.626 56.400 0.081 0.000 0.823 161 E CB 2.822 32.580 29.700 0.095 0.000 1.396 161 E HN -0.062 nan 8.360 nan 0.000 0.463 162 A N 1.115 123.977 122.820 0.070 0.000 2.325 162 A HA 0.667 4.982 4.320 -0.007 0.000 0.333 162 A C -0.948 176.671 177.584 0.057 0.000 1.155 162 A CA -0.576 51.497 52.037 0.059 0.000 0.814 162 A CB 0.713 19.746 19.000 0.054 0.000 1.206 162 A HN 0.457 nan 8.150 nan 0.000 0.482 163 L N 2.854 124.104 121.223 0.044 0.000 2.257 163 L HA 0.544 4.879 4.340 -0.007 0.000 0.290 163 L C -1.136 175.749 176.870 0.025 0.000 1.044 163 L CA -0.417 54.444 54.840 0.035 0.000 0.810 163 L CB 1.049 43.119 42.059 0.018 0.000 1.193 163 L HN 0.449 nan 8.230 nan 0.000 0.425 164 V N 6.298 126.234 119.914 0.036 0.000 2.417 164 V HA 0.420 4.536 4.120 -0.007 0.000 0.291 164 V C 0.173 176.290 176.094 0.039 0.000 1.024 164 V CA -0.540 61.779 62.300 0.030 0.000 0.861 164 V CB 1.639 33.485 31.823 0.039 0.000 0.985 164 V HN 0.601 nan 8.190 nan 0.000 0.436 165 L N 3.740 124.976 121.223 0.022 0.000 2.358 165 L HA 0.660 4.996 4.340 -0.007 0.000 0.268 165 L C 0.095 176.986 176.870 0.036 0.000 1.032 165 L CA -0.863 53.997 54.840 0.033 0.000 0.805 165 L CB 1.363 43.415 42.059 -0.011 0.000 1.253 165 L HN 0.736 nan 8.230 nan 0.000 0.452 166 D N -1.186 119.252 120.400 0.063 0.000 2.539 166 D HA 0.109 4.745 4.640 -0.007 0.000 0.276 166 D C 0.959 177.258 176.300 -0.001 0.000 1.206 166 D CA -0.231 53.803 54.000 0.057 0.000 1.081 166 D CB 0.565 41.438 40.800 0.121 0.000 1.142 166 D HN 0.497 nan 8.370 nan 0.000 0.595 167 S N -1.506 114.198 115.700 0.006 0.000 2.474 167 S HA -0.123 4.343 4.470 -0.007 0.000 0.235 167 S C 1.018 175.570 174.600 -0.080 0.000 0.997 167 S CA 0.479 58.662 58.200 -0.028 0.000 0.949 167 S CB -0.413 62.784 63.200 -0.005 0.000 0.766 167 S HN 0.492 nan 8.310 nan 0.000 0.517 168 E N 0.709 120.841 120.200 -0.114 0.000 2.479 168 E HA 0.213 4.558 4.350 -0.007 0.000 0.193 168 E C 1.313 177.563 176.600 -0.582 0.000 1.049 168 E CA 0.502 56.730 56.400 -0.288 0.000 0.870 168 E CB 0.200 29.768 29.700 -0.219 0.000 0.944 168 E HN 0.712 nan 8.360 nan 0.000 0.492 169 G N 1.322 109.885 108.800 -0.395 0.000 2.157 169 G HA2 -0.237 3.718 3.960 -0.007 0.000 0.248 169 G HA3 -0.237 3.718 3.960 -0.007 0.000 0.248 169 G C -0.278 174.425 174.900 -0.328 0.000 0.979 169 G CA 0.007 44.882 45.100 -0.375 0.000 0.650 169 G HN 0.182 nan 8.290 nan 0.000 0.529 170 W N 0.277 121.580 121.300 0.006 0.000 2.287 170 W HA 0.566 5.221 4.660 -0.008 0.000 0.313 170 W C 0.820 177.352 176.519 0.022 0.000 1.267 170 W CA -1.266 56.089 57.345 0.017 0.000 1.201 170 W CB 0.989 30.468 29.460 0.031 0.000 1.196 170 W HN 0.079 nan 8.180 nan 0.000 0.536 171 V N 4.058 124.141 119.914 0.282 0.000 2.509 171 V HA -0.101 4.015 4.120 -0.007 0.000 0.297 171 V C 0.536 176.755 176.094 0.208 0.000 1.014 171 V CA 1.271 63.676 62.300 0.175 0.000 1.127 171 V CB 0.387 32.271 31.823 0.102 0.000 0.925 171 V HN 0.874 nan 8.190 nan 0.000 0.480 172 T N 3.794 118.436 114.554 0.147 0.000 3.138 172 T HA 0.212 4.557 4.350 -0.007 0.000 0.245 172 T C 0.405 175.159 174.700 0.089 0.000 0.982 172 T CA 0.506 62.677 62.100 0.119 0.000 1.134 172 T CB 0.487 69.417 68.868 0.103 0.000 1.032 172 T HN 0.920 nan 8.240 nan 0.000 0.442 173 E N -1.102 119.148 120.200 0.082 0.000 2.281 173 E HA 0.453 4.799 4.350 -0.007 0.000 0.255 173 E C -1.206 175.439 176.600 0.074 0.000 1.229 173 E CA -0.909 55.534 56.400 0.070 0.000 0.908 173 E CB 0.331 30.063 29.700 0.052 0.000 1.670 173 E HN 0.167 nan 8.360 nan 0.000 0.480 174 C N -0.708 118.638 119.300 0.076 0.000 2.566 174 C HA 0.449 4.905 4.460 -0.007 0.000 0.401 174 C C 1.914 176.949 174.990 0.075 0.000 2.232 174 C CA -0.078 58.987 59.018 0.078 0.000 1.808 174 C CB 0.768 28.564 27.740 0.092 0.000 2.068 174 C HN 0.956 nan 8.230 nan 0.000 0.441 175 C N 0.437 119.786 119.300 0.081 0.000 2.500 175 C HA 0.331 4.787 4.460 -0.007 0.000 0.279 175 C C 1.781 176.827 174.990 0.093 0.000 1.288 175 C CA 1.477 60.544 59.018 0.082 0.000 1.710 175 C CB -1.242 26.548 27.740 0.082 0.000 2.052 175 C HN 0.870 nan 8.230 nan 0.000 0.488 176 A N -0.948 121.936 122.820 0.107 0.000 2.592 176 A HA 0.789 5.105 4.320 -0.007 0.000 0.290 176 A C 0.110 177.766 177.584 0.120 0.000 0.998 176 A CA 0.682 52.792 52.037 0.121 0.000 0.983 176 A CB -0.285 18.802 19.000 0.145 0.000 1.240 176 A HN 0.848 nan 8.150 nan 0.000 0.535 177 A N -0.223 122.661 122.820 0.107 0.000 2.594 177 A HA 0.745 5.060 4.320 -0.007 0.000 0.291 177 A C -0.800 176.843 177.584 0.097 0.000 1.105 177 A CA -0.713 51.390 52.037 0.110 0.000 0.694 177 A CB 0.791 19.867 19.000 0.127 0.000 1.291 177 A HN 0.317 nan 8.150 nan 0.000 0.410 178 N N -1.046 117.718 118.700 0.108 0.000 2.485 178 N HA 0.679 5.415 4.740 -0.007 0.000 0.280 178 N C -1.095 174.485 175.510 0.117 0.000 1.205 178 N CA -0.470 52.629 53.050 0.081 0.000 0.959 178 N CB 1.536 40.057 38.487 0.058 0.000 1.206 178 N HN 0.542 nan 8.380 nan 0.000 0.545 179 L N 1.249 122.490 121.223 0.031 0.000 2.385 179 L HA 0.607 4.943 4.340 -0.007 0.000 0.273 179 L C -1.891 174.945 176.870 -0.058 0.000 0.990 179 L CA -0.361 54.546 54.840 0.111 0.000 0.821 179 L CB 0.740 42.900 42.059 0.168 0.000 1.279 179 L HN 0.421 nan 8.230 nan 0.000 0.412 180 F N 3.533 123.550 119.950 0.113 0.000 2.522 180 F HA 0.716 5.238 4.527 -0.008 0.000 0.324 180 F C -0.817 175.081 175.800 0.164 0.000 1.077 180 F CA -0.152 57.868 58.000 0.033 0.000 0.944 180 F CB 1.617 40.595 39.000 -0.037 0.000 1.175 180 F HN 0.600 nan 8.300 nan 0.000 0.468 181 W N 2.082 123.479 121.300 0.162 0.000 3.032 181 W HA 0.797 5.452 4.660 -0.008 0.000 0.335 181 W C -1.636 174.980 176.519 0.161 0.000 1.154 181 W CA -1.426 55.961 57.345 0.069 0.000 1.204 181 W CB 1.155 30.604 29.460 -0.018 0.000 1.416 181 W HN 0.548 nan 8.180 nan 0.000 0.521 182 R N 2.835 123.510 120.500 0.290 0.000 2.494 182 R HA 0.525 4.861 4.340 -0.007 0.000 0.305 182 R C -1.394 175.085 176.300 0.299 0.000 0.959 182 R CA -0.919 55.310 56.100 0.216 0.000 0.864 182 R CB 1.622 31.974 30.300 0.086 0.000 1.159 182 R HN 0.695 nan 8.270 nan 0.000 0.446 183 K N 3.260 123.869 120.400 0.347 0.000 2.535 183 K HA 0.398 4.714 4.320 -0.007 0.000 0.253 183 K C 0.008 176.735 176.600 0.212 0.000 0.953 183 K CA 0.398 56.862 56.287 0.295 0.000 0.863 183 K CB 1.527 34.239 32.500 0.353 0.000 1.111 183 K HN 0.836 nan 8.250 nan 0.000 0.431 184 G N 3.552 112.450 108.800 0.164 0.000 2.543 184 G HA2 -0.402 3.554 3.960 -0.007 0.000 0.286 184 G HA3 -0.402 3.554 3.960 -0.007 0.000 0.286 184 G C 0.492 175.470 174.900 0.131 0.000 1.153 184 G CA 0.546 45.719 45.100 0.123 0.000 0.968 184 G HN 0.662 nan 8.290 nan 0.000 0.544 185 N N -0.043 118.713 118.700 0.092 0.000 2.280 185 N HA 0.339 5.075 4.740 -0.007 0.000 0.192 185 N C 0.214 175.789 175.510 0.108 0.000 1.109 185 N CA 0.854 53.963 53.050 0.099 0.000 0.855 185 N CB 0.337 38.814 38.487 -0.016 0.000 0.974 185 N HN 0.555 nan 8.380 nan 0.000 0.482 186 V N 1.064 120.997 119.914 0.031 0.000 2.398 186 V HA 0.410 4.526 4.120 -0.007 0.000 0.286 186 V C -0.179 175.751 176.094 -0.274 0.000 1.026 186 V CA -0.877 61.331 62.300 -0.153 0.000 0.868 186 V CB 1.640 33.306 31.823 -0.263 0.000 0.982 186 V HN -0.222 nan 8.190 nan 0.000 0.443 187 V N 5.456 125.155 119.914 -0.358 0.000 2.417 187 V HA 0.502 4.617 4.120 -0.007 0.000 0.291 187 V C -0.957 174.836 176.094 -0.501 0.000 1.024 187 V CA -0.646 61.465 62.300 -0.315 0.000 0.861 187 V CB 1.494 33.175 31.823 -0.238 0.000 0.985 187 V HN 0.750 nan 8.190 nan 0.000 0.436 188 Y N 2.100 122.129 120.300 -0.452 0.000 2.446 188 Y HA 0.714 5.260 4.550 -0.007 0.000 0.338 188 Y C 0.507 175.850 175.900 -0.929 0.000 1.055 188 Y CA -0.559 57.075 58.100 -0.778 0.000 1.101 188 Y CB 2.260 39.869 38.460 -1.419 0.000 1.221 188 Y HN 0.535 nan 8.280 nan 0.000 0.460 189 T N 3.844 118.015 114.554 -0.639 0.000 2.993 189 T HA 0.438 4.784 4.350 -0.007 0.000 0.312 189 T C -3.029 171.423 174.700 -0.413 0.000 1.115 189 T CA -2.140 59.548 62.100 -0.686 0.000 1.027 189 T CB 1.339 69.629 68.868 -0.964 0.000 1.116 189 T HN 0.201 nan 8.240 nan 0.000 0.464 190 P HA 0.198 nan 4.420 nan 0.000 0.268 190 P C -0.620 176.612 177.300 -0.113 0.000 1.205 190 P CA -0.248 62.805 63.100 -0.079 0.000 0.771 190 P CB 0.283 32.007 31.700 0.041 0.000 0.858 191 R N 3.127 123.572 120.500 -0.091 0.000 2.442 191 R HA 0.246 4.581 4.340 -0.007 0.000 0.291 191 R C -0.128 176.140 176.300 -0.053 0.000 1.069 191 R CA -0.295 55.754 56.100 -0.086 0.000 1.022 191 R CB 0.027 30.269 30.300 -0.097 0.000 0.976 191 R HN 0.476 nan 8.270 nan 0.000 0.443 192 L N 3.059 124.255 121.223 -0.045 0.000 3.108 192 L HA 0.099 4.434 4.340 -0.007 0.000 0.251 192 L C 0.570 177.433 176.870 -0.011 0.000 1.315 192 L CA -0.247 54.582 54.840 -0.018 0.000 1.048 192 L CB 0.119 42.166 42.059 -0.019 0.000 1.432 192 L HN 0.789 nan 8.230 nan 0.000 0.543 193 D N -1.055 119.332 120.400 -0.020 0.000 2.348 193 D HA -0.119 4.517 4.640 -0.007 0.000 0.211 193 D C 1.386 177.685 176.300 -0.003 0.000 0.998 193 D CA 0.585 54.573 54.000 -0.019 0.000 0.873 193 D CB 0.510 41.289 40.800 -0.036 0.000 0.925 193 D HN 0.284 nan 8.370 nan 0.000 0.524 194 Q N -0.058 119.753 119.800 0.018 0.000 2.422 194 Q HA 0.450 4.785 4.340 -0.007 0.000 0.255 194 Q C 0.514 176.552 176.000 0.064 0.000 0.864 194 Q CA 0.527 56.356 55.803 0.043 0.000 0.968 194 Q CB 1.812 30.588 28.738 0.063 0.000 1.130 194 Q HN 0.349 nan 8.270 nan 0.000 0.556 195 A N -0.795 122.063 122.820 0.064 0.000 2.599 195 A HA 0.732 5.047 4.320 -0.007 0.000 0.290 195 A C -0.593 177.026 177.584 0.060 0.000 1.101 195 A CA -0.090 51.992 52.037 0.075 0.000 0.674 195 A CB 1.259 20.311 19.000 0.085 0.000 1.277 195 A HN 0.270 nan 8.150 nan 0.000 0.419 196 G N -1.659 107.177 108.800 0.060 0.000 2.619 196 G HA2 0.411 4.366 3.960 -0.007 0.000 0.686 196 G HA3 0.411 4.366 3.960 -0.007 0.000 0.686 196 G C -1.013 173.895 174.900 0.014 0.000 1.256 196 G CA -0.332 44.790 45.100 0.036 0.000 0.826 196 G HN 1.740 nan 8.290 nan 0.000 0.619 197 V N 1.249 121.159 119.914 -0.007 0.000 2.394 197 V HA 0.451 4.567 4.120 -0.007 0.000 0.282 197 V C 0.554 176.633 176.094 -0.024 0.000 1.031 197 V CA -0.678 61.601 62.300 -0.034 0.000 0.881 197 V CB 1.641 33.424 31.823 -0.066 0.000 0.982 197 V HN 0.821 nan 8.190 nan 0.000 0.451 198 N N 4.588 123.272 118.700 -0.026 0.000 2.739 198 N HA 0.166 4.902 4.740 -0.007 0.000 0.266 198 N C 0.435 175.931 175.510 -0.022 0.000 1.168 198 N CA 0.070 53.107 53.050 -0.022 0.000 1.055 198 N CB 0.548 39.022 38.487 -0.021 0.000 1.393 198 N HN 0.806 nan 8.380 nan 0.000 0.514 199 G N 1.795 110.590 108.800 -0.008 0.000 2.614 199 G HA2 0.090 4.045 3.960 -0.007 0.000 0.239 199 G HA3 0.090 4.045 3.960 -0.007 0.000 0.239 199 G C 1.273 176.166 174.900 -0.012 0.000 1.240 199 G CA -0.542 44.552 45.100 -0.010 0.000 0.842 199 G HN 0.517 nan 8.290 nan 0.000 0.584 200 I N 0.894 121.430 120.570 -0.058 0.000 2.208 200 I HA -0.167 3.999 4.170 -0.007 0.000 0.245 200 I C 2.659 178.768 176.117 -0.013 0.000 1.097 200 I CA 1.344 62.584 61.300 -0.099 0.000 1.363 200 I CB -0.091 37.735 38.000 -0.291 0.000 1.051 200 I HN 0.539 nan 8.210 nan 0.000 0.413 201 M N -0.204 119.406 119.600 0.017 0.000 2.288 201 M HA -0.107 4.368 4.480 -0.007 0.000 0.266 201 M C 2.321 178.723 176.300 0.170 0.000 1.072 201 M CA 1.457 56.803 55.300 0.077 0.000 1.132 201 M CB -0.496 32.134 32.600 0.050 0.000 1.386 201 M HN 0.097 nan 8.290 nan 0.000 0.432 202 R N -0.269 120.335 120.500 0.174 0.000 2.083 202 R HA -0.219 4.117 4.340 -0.007 0.000 0.237 202 R C 1.997 178.431 176.300 0.224 0.000 1.137 202 R CA 2.271 58.536 56.100 0.275 0.000 0.951 202 R CB -0.408 29.990 30.300 0.163 0.000 0.851 202 R HN 0.540 nan 8.270 nan 0.000 0.434 203 Q N -0.638 119.239 119.800 0.128 0.000 2.124 203 Q HA -0.186 4.150 4.340 -0.007 0.000 0.202 203 Q C 1.922 177.985 176.000 0.105 0.000 0.977 203 Q CA 1.691 57.548 55.803 0.090 0.000 0.850 203 Q CB -0.226 28.539 28.738 0.045 0.000 0.901 203 Q HN 0.333 nan 8.270 nan 0.000 0.429 204 F N 0.526 120.464 119.950 -0.019 0.000 2.102 204 F HA -0.258 4.265 4.527 -0.007 0.000 0.298 204 F C 2.095 177.863 175.800 -0.054 0.000 1.105 204 F CA 1.151 59.124 58.000 -0.044 0.000 1.239 204 F CB -0.404 38.559 39.000 -0.061 0.000 0.991 204 F HN 0.062 nan 8.300 nan 0.000 0.474 205 C N 0.457 119.773 119.300 0.028 0.000 2.425 205 C HA -0.136 4.320 4.460 -0.007 0.000 0.277 205 C C 2.851 177.747 174.990 -0.156 0.000 1.280 205 C CA 0.949 59.869 59.018 -0.164 0.000 1.744 205 C CB -1.281 26.269 27.740 -0.317 0.000 1.989 205 C HN 0.508 nan 8.230 nan 0.000 0.491 206 I N 0.303 120.883 120.570 0.015 0.000 2.226 206 I HA -0.213 3.953 4.170 -0.007 0.000 0.245 206 I C 2.814 178.896 176.117 -0.058 0.000 1.100 206 I CA 1.433 62.756 61.300 0.039 0.000 1.374 206 I CB -0.522 37.534 38.000 0.092 0.000 1.057 206 I HN 0.346 nan 8.210 nan 0.000 0.413 207 R N 0.586 121.018 120.500 -0.112 0.000 2.083 207 R HA -0.183 4.152 4.340 -0.007 0.000 0.237 207 R C 2.345 178.531 176.300 -0.190 0.000 1.137 207 R CA 1.455 57.459 56.100 -0.160 0.000 0.951 207 R CB -0.550 29.616 30.300 -0.223 0.000 0.851 207 R HN 0.359 nan 8.270 nan 0.000 0.434 208 L N 0.616 121.670 121.223 -0.283 0.000 2.012 208 L HA -0.218 4.117 4.340 -0.007 0.000 0.210 208 L C 2.484 179.333 176.870 -0.035 0.000 1.073 208 L CA 1.343 56.065 54.840 -0.196 0.000 0.748 208 L CB -0.447 41.461 42.059 -0.251 0.000 0.891 208 L HN 0.225 nan 8.230 nan 0.000 0.431 209 L N -0.696 120.500 121.223 -0.044 0.000 2.141 209 L HA -0.164 4.171 4.340 -0.007 0.000 0.209 209 L C 2.859 179.723 176.870 -0.010 0.000 1.094 209 L CA 0.901 55.740 54.840 -0.002 0.000 0.763 209 L CB -0.712 41.307 42.059 -0.067 0.000 0.908 209 L HN 0.240 nan 8.230 nan 0.000 0.437 210 A N 0.932 123.730 122.820 -0.037 0.000 1.883 210 A HA -0.273 4.042 4.320 -0.007 0.000 0.217 210 A C 2.187 179.749 177.584 -0.038 0.000 1.186 210 A CA 1.984 53.997 52.037 -0.040 0.000 0.624 210 A CB -0.534 18.437 19.000 -0.048 0.000 0.822 210 A HN 0.587 nan 8.150 nan 0.000 0.444 211 Q N 0.784 120.561 119.800 -0.039 0.000 2.378 211 Q HA 0.069 4.405 4.340 -0.007 0.000 0.205 211 Q C 1.062 177.046 176.000 -0.026 0.000 0.954 211 Q CA 0.920 56.702 55.803 -0.036 0.000 0.901 211 Q CB -0.757 27.956 28.738 -0.043 0.000 0.981 211 Q HN 0.592 nan 8.270 nan 0.000 0.483 212 S N 0.039 115.733 115.700 -0.011 0.000 2.645 212 S HA 0.240 4.705 4.470 -0.007 0.000 0.266 212 S C 1.084 175.630 174.600 -0.089 0.000 1.258 212 S CA -0.256 57.923 58.200 -0.035 0.000 0.990 212 S CB 1.148 64.353 63.200 0.009 0.000 0.967 212 S HN 0.398 nan 8.310 nan 0.000 0.556 213 S N -0.422 115.165 115.700 -0.188 0.000 2.474 213 S HA 0.020 4.485 4.470 -0.007 0.000 0.235 213 S C 0.260 174.720 174.600 -0.234 0.000 0.997 213 S CA 0.023 58.092 58.200 -0.218 0.000 0.949 213 S CB -0.936 62.100 63.200 -0.273 0.000 0.766 213 S HN 0.681 nan 8.310 nan 0.000 0.517 214 Y N 2.781 122.966 120.300 -0.191 0.000 2.457 214 Y HA 0.266 4.812 4.550 -0.007 0.000 0.341 214 Y C 1.008 176.820 175.900 -0.146 0.000 1.240 214 Y CA -0.256 57.740 58.100 -0.173 0.000 1.437 214 Y CB 0.311 38.654 38.460 -0.195 0.000 1.328 214 Y HN 0.259 nan 8.280 nan 0.000 0.588 215 Q N 2.585 122.401 119.800 0.027 0.000 2.256 215 Q HA 0.465 4.801 4.340 -0.007 0.000 0.254 215 Q C -1.210 174.720 176.000 -0.117 0.000 0.916 215 Q CA -0.625 55.143 55.803 -0.058 0.000 0.932 215 Q CB 1.564 30.250 28.738 -0.087 0.000 1.207 215 Q HN 0.521 nan 8.270 nan 0.000 0.426 216 L N 3.653 124.806 121.223 -0.117 0.000 2.287 216 L HA 0.576 4.912 4.340 -0.007 0.000 0.287 216 L C -1.223 175.538 176.870 -0.182 0.000 1.022 216 L CA -0.897 53.855 54.840 -0.147 0.000 0.814 216 L CB 1.152 43.169 42.059 -0.069 0.000 1.217 216 L HN 0.488 nan 8.230 nan 0.000 0.420 217 V N 1.478 121.223 119.914 -0.281 0.000 2.531 217 V HA 0.518 4.634 4.120 -0.007 0.000 0.301 217 V C -0.459 175.524 176.094 -0.186 0.000 1.034 217 V CA -0.823 61.343 62.300 -0.222 0.000 0.865 217 V CB 1.491 33.167 31.823 -0.244 0.000 0.995 217 V HN 0.733 nan 8.190 nan 0.000 0.424 218 E N 3.308 123.426 120.200 -0.135 0.000 2.152 218 E HA 0.553 4.899 4.350 -0.007 0.000 0.285 218 E C -0.284 176.254 176.600 -0.103 0.000 1.043 218 E CA -0.366 55.952 56.400 -0.136 0.000 0.839 218 E CB 1.979 31.610 29.700 -0.116 0.000 1.069 218 E HN 0.819 nan 8.360 nan 0.000 0.399 219 V N 0.161 120.016 119.914 -0.099 0.000 3.141 219 V HA 0.400 4.515 4.120 -0.007 0.000 0.312 219 V C -0.644 175.385 176.094 -0.108 0.000 1.157 219 V CA -1.189 61.069 62.300 -0.069 0.000 1.041 219 V CB 2.003 33.845 31.823 0.032 0.000 1.071 219 V HN 0.551 nan 8.190 nan 0.000 0.441 220 Q N 1.006 120.677 119.800 -0.215 0.000 2.430 220 Q HA 0.744 5.079 4.340 -0.007 0.000 0.245 220 Q C -0.463 175.361 176.000 -0.292 0.000 1.021 220 Q CA -0.292 55.244 55.803 -0.445 0.000 0.867 220 Q CB 1.575 29.743 28.738 -0.949 0.000 1.210 220 Q HN 1.124 nan 8.270 nan 0.000 0.487 221 A N 1.846 124.740 122.820 0.124 0.000 2.401 221 A HA 0.679 4.995 4.320 -0.007 0.000 0.310 221 A C -0.191 177.669 177.584 0.461 0.000 1.075 221 A CA -0.715 51.503 52.037 0.302 0.000 0.746 221 A CB 1.422 20.651 19.000 0.382 0.000 1.277 221 A HN 0.692 nan 8.150 nan 0.000 0.425 222 S N 0.929 116.845 115.700 0.361 0.000 2.603 222 S HA 0.305 4.770 4.470 -0.007 0.000 0.268 222 S C 1.043 175.649 174.600 0.010 0.000 1.317 222 S CA 0.039 58.347 58.200 0.180 0.000 1.012 222 S CB 0.631 63.891 63.200 0.100 0.000 0.926 222 S HN 1.500 nan 8.310 nan 0.000 0.539 223 L N 1.236 122.430 121.223 -0.048 0.000 2.083 223 L HA -0.111 4.224 4.340 -0.007 0.000 0.209 223 L C 2.423 179.213 176.870 -0.132 0.000 1.083 223 L CA 2.304 57.076 54.840 -0.114 0.000 0.752 223 L CB -1.007 40.999 42.059 -0.088 0.000 0.899 223 L HN 0.950 nan 8.230 nan 0.000 0.433 224 E N -0.902 119.248 120.200 -0.083 0.000 2.085 224 E HA -0.268 4.078 4.350 -0.007 0.000 0.194 224 E C 1.965 178.510 176.600 -0.090 0.000 0.994 224 E CA 1.626 57.983 56.400 -0.072 0.000 0.801 224 E CB -0.698 28.978 29.700 -0.040 0.000 0.743 224 E HN 0.604 nan 8.360 nan 0.000 0.453 225 E N 0.613 120.763 120.200 -0.084 0.000 2.058 225 E HA -0.232 4.114 4.350 -0.007 0.000 0.194 225 E C 2.321 178.762 176.600 -0.264 0.000 0.997 225 E CA 1.740 58.080 56.400 -0.100 0.000 0.801 225 E CB -0.146 29.538 29.700 -0.027 0.000 0.746 225 E HN 0.440 nan 8.360 nan 0.000 0.450 226 S N 0.421 115.819 115.700 -0.502 0.000 2.402 226 S HA -0.106 4.359 4.470 -0.007 0.000 0.229 226 S C 1.876 176.089 174.600 -0.645 0.000 1.021 226 S CA 0.542 58.055 58.200 -1.146 0.000 0.974 226 S CB -0.086 62.241 63.200 -1.455 0.000 0.800 226 S HN 0.077 nan 8.310 nan 0.000 0.484 227 L N 1.466 122.516 121.223 -0.287 0.000 2.465 227 L HA 0.216 4.551 4.340 -0.007 0.000 0.224 227 L C 2.226 179.117 176.870 0.034 0.000 1.145 227 L CA 1.298 56.105 54.840 -0.054 0.000 0.834 227 L CB -1.019 41.008 42.059 -0.053 0.000 0.944 227 L HN 0.479 nan 8.230 nan 0.000 0.451 228 Q N -0.657 119.129 119.800 -0.022 0.000 2.322 228 Q HA 0.276 4.612 4.340 -0.007 0.000 0.203 228 Q C 0.773 176.841 176.000 0.113 0.000 0.923 228 Q CA -0.106 55.725 55.803 0.047 0.000 0.949 228 Q CB 0.199 28.950 28.738 0.020 0.000 1.039 228 Q HN 0.413 nan 8.270 nan 0.000 0.496 229 A N 0.959 123.854 122.820 0.126 0.000 2.425 229 A HA 0.002 4.318 4.320 -0.007 0.000 0.242 229 A C 0.426 178.161 177.584 0.253 0.000 1.077 229 A CA -0.214 51.936 52.037 0.188 0.000 0.781 229 A CB 0.366 19.413 19.000 0.078 0.000 1.020 229 A HN 0.147 nan 8.150 nan 0.000 0.494 230 D N -0.260 120.270 120.400 0.217 0.000 2.323 230 D HA 0.058 4.693 4.640 -0.007 0.000 0.209 230 D C 0.401 176.823 176.300 0.204 0.000 0.973 230 D CA 1.130 55.265 54.000 0.226 0.000 0.874 230 D CB 0.447 41.352 40.800 0.175 0.000 0.930 230 D HN 0.744 nan 8.370 nan 0.000 0.521 231 E N -0.294 119.928 120.200 0.037 0.000 2.378 231 E HA 0.309 4.655 4.350 -0.007 0.000 0.283 231 E C -1.521 174.913 176.600 -0.277 0.000 0.979 231 E CA -0.465 55.880 56.400 -0.092 0.000 0.795 231 E CB 1.718 31.448 29.700 0.050 0.000 1.221 231 E HN -0.207 nan 8.360 nan 0.000 0.428 232 M N 2.739 122.089 119.600 -0.417 0.000 2.464 232 M HA 0.559 5.035 4.480 -0.007 0.000 0.308 232 M C -1.257 175.028 176.300 -0.026 0.000 1.127 232 M CA -1.090 54.078 55.300 -0.220 0.000 0.913 232 M CB 2.246 34.606 32.600 -0.401 0.000 1.689 232 M HN 0.286 nan 8.290 nan 0.000 0.445 233 V N 3.701 123.674 119.914 0.098 0.000 2.760 233 V HA 0.631 4.747 4.120 -0.007 0.000 0.309 233 V C -0.638 175.576 176.094 0.201 0.000 1.077 233 V CA -0.745 61.637 62.300 0.138 0.000 0.910 233 V CB 2.469 34.377 31.823 0.142 0.000 1.008 233 V HN 0.851 nan 8.190 nan 0.000 0.424 234 I N 1.806 122.478 120.570 0.171 0.000 2.846 234 I HA 1.017 5.183 4.170 -0.007 0.000 0.307 234 I C -0.341 175.886 176.117 0.182 0.000 1.053 234 I CA -0.535 60.880 61.300 0.191 0.000 1.050 234 I CB 2.177 40.264 38.000 0.146 0.000 1.239 234 I HN 0.796 nan 8.210 nan 0.000 0.439 235 C N 2.669 122.082 119.300 0.188 0.000 3.239 235 C HA 0.912 5.368 4.460 -0.007 0.000 0.317 235 C C -1.079 173.986 174.990 0.125 0.000 1.310 235 C CA -0.349 58.759 59.018 0.149 0.000 1.371 235 C CB 0.878 28.718 27.740 0.168 0.000 1.714 235 C HN 1.191 nan 8.230 nan 0.000 0.473 236 N N 0.150 118.900 118.700 0.084 0.000 3.116 236 N HA 0.571 5.307 4.740 -0.007 0.000 0.244 236 N C 0.215 175.749 175.510 0.039 0.000 1.485 236 N CA -0.142 52.952 53.050 0.073 0.000 0.884 236 N CB 0.965 39.510 38.487 0.096 0.000 1.415 236 N HN 1.309 nan 8.380 nan 0.000 0.524 237 A N -0.353 122.498 122.820 0.053 0.000 2.070 237 A HA 0.058 4.373 4.320 -0.007 0.000 0.220 237 A C 1.527 179.119 177.584 0.013 0.000 1.159 237 A CA 1.182 53.247 52.037 0.047 0.000 0.656 237 A CB -0.818 18.277 19.000 0.159 0.000 0.800 237 A HN 0.559 nan 8.150 nan 0.000 0.453 238 L N -2.255 118.971 121.223 0.006 0.000 2.408 238 L HA 0.087 4.423 4.340 -0.007 0.000 0.215 238 L C 2.586 179.306 176.870 -0.249 0.000 1.081 238 L CA 0.325 55.135 54.840 -0.051 0.000 0.840 238 L CB -0.364 41.711 42.059 0.027 0.000 1.002 238 L HN 0.341 nan 8.230 nan 0.000 0.468 239 M N 0.652 120.097 119.600 -0.259 0.000 2.064 239 M HA -0.099 4.376 4.480 -0.007 0.000 0.260 239 M C -0.427 175.784 176.300 -0.148 0.000 1.073 239 M CA 2.236 57.351 55.300 -0.310 0.000 1.124 239 M CB -1.028 31.517 32.600 -0.092 0.000 1.326 239 M HN 0.073 nan 8.290 nan 0.000 0.410 240 P HA 0.089 nan 4.420 nan 0.000 0.228 240 P C -0.291 177.017 177.300 0.013 0.000 1.166 240 P CA 0.859 63.927 63.100 -0.053 0.000 0.812 240 P CB 0.123 31.775 31.700 -0.080 0.000 0.857 241 V N -2.942 117.006 119.914 0.056 0.000 2.789 241 V HA 0.731 4.847 4.120 -0.007 0.000 0.311 241 V C -0.601 175.635 176.094 0.237 0.000 1.073 241 V CA -0.910 61.473 62.300 0.138 0.000 0.921 241 V CB 2.394 34.289 31.823 0.119 0.000 1.009 241 V HN -0.229 nan 8.190 nan 0.000 0.426 242 M N 4.439 124.148 119.600 0.182 0.000 2.457 242 M HA 0.621 5.097 4.480 -0.007 0.000 0.300 242 M C -3.075 173.171 176.300 -0.090 0.000 1.141 242 M CA -1.970 53.356 55.300 0.043 0.000 0.901 242 M CB 2.629 35.257 32.600 0.046 0.000 1.687 242 M HN 0.517 nan 8.290 nan 0.000 0.449 243 P HA 0.381 nan 4.420 nan 0.000 0.286 243 P C -0.855 176.380 177.300 -0.108 0.000 1.261 243 P CA -0.481 62.418 63.100 -0.335 0.000 0.821 243 P CB 1.239 32.549 31.700 -0.651 0.000 1.013 244 V N 3.414 123.324 119.914 -0.008 0.000 2.333 244 V HA 0.047 4.163 4.120 -0.007 0.000 0.274 244 V C 1.804 178.015 176.094 0.195 0.000 1.028 244 V CA -0.268 62.085 62.300 0.088 0.000 0.851 244 V CB 0.375 32.253 31.823 0.092 0.000 1.000 244 V HN 0.830 nan 8.190 nan 0.000 0.456 245 C N 2.508 121.902 119.300 0.156 0.000 2.464 245 C HA 0.663 5.118 4.460 -0.007 0.000 0.278 245 C C 0.991 176.083 174.990 0.170 0.000 1.375 245 C CA 0.237 59.347 59.018 0.154 0.000 1.761 245 C CB -0.951 26.829 27.740 0.066 0.000 1.944 245 C HN 1.027 nan 8.230 nan 0.000 0.509 246 A N -1.661 121.272 122.820 0.187 0.000 2.597 246 A HA 0.568 4.883 4.320 -0.007 0.000 0.292 246 A C -1.353 176.311 177.584 0.133 0.000 1.057 246 A CA 0.295 52.344 52.037 0.020 0.000 0.674 246 A CB 0.380 19.333 19.000 -0.079 0.000 1.278 246 A HN 0.901 nan 8.150 nan 0.000 0.416 247 C N 1.950 121.287 119.300 0.062 0.000 2.814 247 C HA 0.721 5.177 4.460 -0.007 0.000 0.269 247 C C 1.020 176.004 174.990 -0.009 0.000 1.090 247 C CA 1.278 60.351 59.018 0.091 0.000 1.492 247 C CB -1.043 26.814 27.740 0.196 0.000 1.825 247 C HN 2.812 nan 8.230 nan 0.000 0.442 248 G N 5.148 113.939 108.800 -0.017 0.000 2.496 248 G HA2 -0.195 3.760 3.960 -0.007 0.000 0.243 248 G HA3 -0.195 3.760 3.960 -0.007 0.000 0.243 248 G C 0.312 175.174 174.900 -0.064 0.000 1.176 248 G CA 0.581 45.660 45.100 -0.036 0.000 0.940 248 G HN 0.474 nan 8.290 nan 0.000 0.573 249 D N 0.016 120.371 120.400 -0.074 0.000 2.349 249 D HA 0.343 4.978 4.640 -0.007 0.000 0.214 249 D C 1.127 177.348 176.300 -0.133 0.000 1.063 249 D CA 0.313 54.262 54.000 -0.085 0.000 0.847 249 D CB 0.426 41.189 40.800 -0.061 0.000 0.933 249 D HN 0.347 nan 8.370 nan 0.000 0.513 250 V N 1.064 120.870 119.914 -0.180 0.000 2.488 250 V HA 0.218 4.334 4.120 -0.007 0.000 0.277 250 V C 0.547 176.332 176.094 -0.515 0.000 1.046 250 V CA -0.023 62.099 62.300 -0.296 0.000 0.986 250 V CB 1.474 33.129 31.823 -0.280 0.000 0.989 250 V HN -0.028 nan 8.190 nan 0.000 0.475 251 S N 4.404 119.797 115.700 -0.511 0.000 2.664 251 S HA 0.792 5.258 4.470 -0.007 0.000 0.304 251 S C -0.909 173.250 174.600 -0.735 0.000 1.099 251 S CA -0.384 57.489 58.200 -0.544 0.000 1.003 251 S CB 1.413 64.481 63.200 -0.221 0.000 1.092 251 S HN 0.411 nan 8.310 nan 0.000 0.525 252 F N 1.143 121.106 119.950 0.022 0.000 2.495 252 F HA 0.406 4.928 4.527 -0.008 0.000 0.327 252 F C 1.356 177.178 175.800 0.037 0.000 1.103 252 F CA -0.933 57.088 58.000 0.036 0.000 0.949 252 F CB 1.776 40.804 39.000 0.047 0.000 1.142 252 F HN 0.652 nan 8.300 nan 0.000 0.457 253 S N -0.661 115.166 115.700 0.212 0.000 2.502 253 S HA 0.133 4.599 4.470 -0.007 0.000 0.215 253 S C 0.623 175.303 174.600 0.133 0.000 1.009 253 S CA 0.051 58.330 58.200 0.131 0.000 0.908 253 S CB 0.121 63.376 63.200 0.093 0.000 0.801 253 S HN 0.472 nan 8.310 nan 0.000 0.505 254 S N 0.246 116.041 115.700 0.159 0.000 2.608 254 S HA 0.766 5.232 4.470 -0.007 0.000 0.291 254 S C 0.102 174.786 174.600 0.139 0.000 1.146 254 S CA -0.151 58.130 58.200 0.135 0.000 1.043 254 S CB 1.598 64.878 63.200 0.133 0.000 1.037 254 S HN 0.623 nan 8.310 nan 0.000 0.520 255 A N 2.345 125.251 122.820 0.144 0.000 2.609 255 A HA 0.263 4.579 4.320 -0.007 0.000 0.286 255 A C 1.545 179.255 177.584 0.211 0.000 1.138 255 A CA 0.494 52.642 52.037 0.184 0.000 0.960 255 A CB -0.794 18.322 19.000 0.193 0.000 1.208 255 A HN 0.988 nan 8.150 nan 0.000 0.541 256 T N -1.071 113.584 114.554 0.168 0.000 2.684 256 T HA -0.209 4.137 4.350 -0.007 0.000 0.267 256 T C 1.821 176.636 174.700 0.193 0.000 1.036 256 T CA 1.829 64.032 62.100 0.172 0.000 1.148 256 T CB -0.531 68.434 68.868 0.162 0.000 0.863 256 T HN 0.393 nan 8.240 nan 0.000 0.436 257 L N 0.031 121.342 121.223 0.147 0.000 2.046 257 L HA 0.019 4.355 4.340 -0.007 0.000 0.208 257 L C 2.427 179.365 176.870 0.114 0.000 1.077 257 L CA 1.925 56.797 54.840 0.055 0.000 0.747 257 L CB -1.175 40.815 42.059 -0.115 0.000 0.896 257 L HN 0.447 nan 8.230 nan 0.000 0.432 258 Y N 0.650 120.970 120.300 0.033 0.000 2.165 258 Y HA -0.293 4.252 4.550 -0.007 0.000 0.286 258 Y C 2.389 178.314 175.900 0.041 0.000 1.155 258 Y CA 2.269 60.383 58.100 0.024 0.000 1.164 258 Y CB -0.304 38.175 38.460 0.032 0.000 0.978 258 Y HN 0.390 nan 8.280 nan 0.000 0.513 259 E N -1.355 118.846 120.200 0.000 0.000 2.153 259 E HA -0.234 4.111 4.350 -0.007 0.000 0.194 259 E C 1.784 178.324 176.600 -0.101 0.000 0.988 259 E CA 1.281 57.621 56.400 -0.101 0.000 0.811 259 E CB -0.383 29.367 29.700 0.083 0.000 0.746 259 E HN 0.708 nan 8.360 nan 0.000 0.466 260 Y N 0.536 120.774 120.300 -0.103 0.000 2.206 260 Y HA -0.080 4.466 4.550 -0.007 0.000 0.292 260 Y C 1.678 177.506 175.900 -0.121 0.000 1.123 260 Y CA 1.251 59.315 58.100 -0.060 0.000 1.142 260 Y CB -0.114 38.379 38.460 0.054 0.000 1.006 260 Y HN -0.072 nan 8.280 nan 0.000 0.518 261 L N -0.025 120.978 121.223 -0.367 0.000 2.156 261 L HA -0.054 4.282 4.340 -0.007 0.000 0.208 261 L C 2.782 179.425 176.870 -0.378 0.000 1.095 261 L CA 0.874 55.438 54.840 -0.460 0.000 0.770 261 L CB -0.905 41.001 42.059 -0.255 0.000 0.914 261 L HN 0.332 nan 8.230 nan 0.000 0.439 262 A N 1.051 123.602 122.820 -0.449 0.000 1.883 262 A HA -0.123 4.192 4.320 -0.007 0.000 0.217 262 A C -0.012 177.420 177.584 -0.253 0.000 1.186 262 A CA 1.778 53.576 52.037 -0.400 0.000 0.624 262 A CB -1.854 16.724 19.000 -0.703 0.000 0.822 262 A HN 0.283 nan 8.150 nan 0.000 0.444 263 P HA -0.113 nan 4.420 nan 0.000 0.218 263 P C 1.357 178.574 177.300 -0.139 0.000 1.149 263 P CA 0.969 63.971 63.100 -0.163 0.000 0.817 263 P CB -0.179 31.432 31.700 -0.149 0.000 0.785 264 L N -1.301 119.814 121.223 -0.179 0.000 2.240 264 L HA -0.020 4.315 4.340 -0.007 0.000 0.211 264 L C 2.555 179.467 176.870 0.070 0.000 1.106 264 L CA 0.916 55.706 54.840 -0.084 0.000 0.793 264 L CB -0.759 41.184 42.059 -0.193 0.000 0.927 264 L HN 0.005 nan 8.230 nan 0.000 0.446 265 C N -0.789 118.518 119.300 0.012 0.000 2.533 265 C HA -0.008 4.448 4.460 -0.007 0.000 0.272 265 C C 2.550 177.452 174.990 -0.147 0.000 1.371 265 C CA -0.025 58.975 59.018 -0.030 0.000 1.758 265 C CB -0.245 27.475 27.740 -0.032 0.000 1.972 265 C HN 0.467 nan 8.230 nan 0.000 0.522 266 E N 0.981 121.111 120.200 -0.117 0.000 2.158 266 E HA -0.074 4.271 4.350 -0.007 0.000 0.191 266 E C 2.402 178.927 176.600 -0.125 0.000 0.982 266 E CA 0.695 57.022 56.400 -0.122 0.000 0.823 266 E CB 0.069 29.708 29.700 -0.102 0.000 0.766 266 E HN 0.536 nan 8.360 nan 0.000 0.468 267 R N 0.773 121.211 120.500 -0.103 0.000 2.080 267 R HA -0.076 4.259 4.340 -0.007 0.000 0.236 267 R C -1.172 175.061 176.300 -0.111 0.000 1.137 267 R CA 0.969 57.016 56.100 -0.087 0.000 0.943 267 R CB -2.318 27.950 30.300 -0.052 0.000 0.846 267 R HN 0.241 nan 8.270 nan 0.000 0.431 268 P HA 0.200 nan 4.420 nan 0.000 0.297 268 P C -0.591 176.674 177.300 -0.058 0.000 1.342 268 P CA -0.283 62.690 63.100 -0.211 0.000 0.801 268 P CB 0.708 32.102 31.700 -0.510 0.000 0.920 269 N N 0.000 118.745 118.700 0.074 0.000 1.763 269 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 269 N CA 0.000 53.125 53.050 0.125 0.000 0.885 269 N CB 0.000 38.667 38.487 0.301 0.000 1.341 269 N HN 0.000 nan 8.380 nan 0.000 0.667