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 3jvx_1_B DATA FIRST_RESID -3 DATA SEQUENCE HHHHMRVSFM VAMDENRVIG KDNNLPWRLP SELQYVKKTT MGHPLIMGRK DATA SEQUENCE NYEAIGRPLP GRRNIIVTRN EGYHVEGCEV AHSVEEVFEL CKNEEEIFIF DATA SEQUENCE GGAQIYDLFL PYVDKLYITK IHHAFEGDTF FPEMDMTNWK EVFVEKGLTD DATA SEQUENCE EKNPYTYYYH VYEKQQ 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.105 175.328 -0.372 0.000 0.993 -3 H CA 0.000 55.830 56.048 -0.364 0.000 1.023 -3 H CB 0.000 29.601 29.762 -0.268 0.000 1.292 -2 H N 1.019 120.093 119.070 0.008 0.000 2.497 -2 H HA 0.047 4.578 4.556 -0.040 0.000 0.282 -2 H C 0.623 175.655 175.328 -0.494 0.000 1.003 -2 H CA 0.645 56.612 56.048 -0.135 0.000 1.307 -2 H CB 0.231 29.940 29.762 -0.088 0.000 1.437 -2 H HN 0.323 nan 8.280 nan 0.000 0.544 -1 H N -1.034 117.802 119.070 -0.389 0.000 2.482 -1 H HA 0.147 4.680 4.556 -0.039 0.000 0.344 -1 H C -0.295 174.720 175.328 -0.522 0.000 1.151 -1 H CA -0.141 55.524 56.048 -0.637 0.000 1.300 -1 H CB 0.983 30.153 29.762 -0.987 0.000 1.494 -1 H HN 0.407 nan 8.280 nan 0.000 0.542 0 H N 1.228 120.262 119.070 -0.061 0.000 2.893 0 H HA 0.081 4.613 4.556 -0.040 0.000 0.270 0 H C 0.854 176.180 175.328 -0.002 0.000 1.095 0 H CA -0.504 55.508 56.048 -0.059 0.000 1.186 0 H CB 0.633 30.378 29.762 -0.028 0.000 1.562 0 H HN 0.494 nan 8.280 nan 0.000 0.536 1 M N 0.947 120.618 119.600 0.118 0.000 2.250 1 M HA 0.256 4.712 4.480 -0.040 0.000 0.344 1 M C 0.046 176.416 176.300 0.117 0.000 1.150 1 M CA -0.247 55.113 55.300 0.101 0.000 1.147 1 M CB 0.832 33.479 32.600 0.077 0.000 1.498 1 M HN 0.055 nan 8.290 nan 0.000 0.461 2 R N 1.940 122.481 120.500 0.068 0.000 2.401 2 R HA 0.416 4.732 4.340 -0.040 0.000 0.299 2 R C -1.348 174.984 176.300 0.054 0.000 1.064 2 R CA -0.299 55.837 56.100 0.061 0.000 1.000 2 R CB 0.445 30.753 30.300 0.014 0.000 0.973 2 R HN 0.698 nan 8.270 nan 0.000 0.438 3 V N 4.413 124.411 119.914 0.139 0.000 2.334 3 V HA 0.171 4.267 4.120 -0.040 0.000 0.267 3 V C -0.237 175.975 176.094 0.197 0.000 1.040 3 V CA -0.225 62.183 62.300 0.180 0.000 0.866 3 V CB 1.190 33.203 31.823 0.317 0.000 1.019 3 V HN 0.749 nan 8.190 nan 0.000 0.468 4 S N 5.040 120.802 115.700 0.103 0.000 2.475 4 S HA 0.688 5.134 4.470 -0.040 0.000 0.298 4 S C -0.563 174.369 174.600 0.553 0.000 1.119 4 S CA -0.394 57.949 58.200 0.237 0.000 1.085 4 S CB 0.948 64.111 63.200 -0.061 0.000 1.028 4 S HN 0.423 nan 8.310 nan 0.000 0.489 5 F N 2.617 122.815 119.950 0.414 0.000 2.404 5 F HA 0.529 5.035 4.527 -0.035 0.000 0.345 5 F C 0.218 176.332 175.800 0.523 0.000 1.110 5 F CA -1.426 56.853 58.000 0.465 0.000 1.130 5 F CB 1.230 40.472 39.000 0.403 0.000 1.129 5 F HN 0.372 nan 8.300 nan 0.000 0.500 6 M N 5.709 125.699 119.600 0.649 0.000 2.078 6 M HA 0.635 5.091 4.480 -0.040 0.000 0.320 6 M C -1.927 174.556 176.300 0.305 0.000 0.969 6 M CA -0.518 55.084 55.300 0.503 0.000 0.929 6 M CB 1.161 34.067 32.600 0.509 0.000 1.504 6 M HN 0.304 nan 8.290 nan 0.000 0.419 7 V N 3.945 123.961 119.914 0.169 0.000 3.012 7 V HA 0.980 5.076 4.120 -0.040 0.000 0.307 7 V C -1.761 174.346 176.094 0.020 0.000 1.166 7 V CA -0.266 62.026 62.300 -0.013 0.000 0.974 7 V CB 2.285 33.820 31.823 -0.480 0.000 1.040 7 V HN 1.032 nan 8.190 nan 0.000 0.428 8 A N 7.505 130.369 122.820 0.072 0.000 2.330 8 A HA 0.971 5.267 4.320 -0.040 0.000 0.313 8 A C -0.599 177.088 177.584 0.173 0.000 1.124 8 A CA -0.438 51.671 52.037 0.120 0.000 0.774 8 A CB 1.307 20.448 19.000 0.235 0.000 1.198 8 A HN 1.541 nan 8.150 nan 0.000 0.465 9 M N 1.606 121.210 119.600 0.008 0.000 2.575 9 M HA 0.709 5.165 4.480 -0.040 0.000 0.284 9 M C -1.329 174.942 176.300 -0.049 0.000 1.253 9 M CA -0.797 54.546 55.300 0.072 0.000 0.861 9 M CB 2.014 34.639 32.600 0.041 0.000 1.733 9 M HN 0.618 nan 8.290 nan 0.000 0.462 10 D N 0.747 121.188 120.400 0.068 0.000 2.539 10 D HA 0.257 4.873 4.640 -0.040 0.000 0.276 10 D C 0.365 176.725 176.300 0.100 0.000 1.206 10 D CA -0.108 53.950 54.000 0.098 0.000 1.081 10 D CB 0.367 41.381 40.800 0.357 0.000 1.142 10 D HN 0.835 nan 8.370 nan 0.000 0.595 11 E N -1.032 119.217 120.200 0.082 0.000 2.209 11 E HA -0.173 4.153 4.350 -0.040 0.000 0.196 11 E C 0.546 177.180 176.600 0.056 0.000 0.993 11 E CA 1.215 57.627 56.400 0.021 0.000 0.819 11 E CB -0.346 29.340 29.700 -0.023 0.000 0.745 11 E HN 0.457 nan 8.360 nan 0.000 0.477 12 N N -0.109 118.668 118.700 0.128 0.000 2.273 12 N HA 0.191 4.907 4.740 -0.040 0.000 0.231 12 N C -0.635 175.057 175.510 0.303 0.000 1.134 12 N CA -0.161 53.000 53.050 0.184 0.000 0.856 12 N CB 0.610 39.228 38.487 0.219 0.000 1.068 12 N HN -0.008 nan 8.380 nan 0.000 0.510 13 R N -1.199 119.452 120.500 0.252 0.000 3.989 13 R HA -0.134 4.182 4.340 -0.040 0.000 0.377 13 R C -0.656 175.846 176.300 0.337 0.000 1.158 13 R CA 0.223 56.510 56.100 0.312 0.000 1.035 13 R CB -2.411 28.100 30.300 0.351 0.000 1.557 13 R HN 0.066 nan 8.270 nan 0.000 0.551 14 V N 2.591 122.637 119.914 0.220 0.000 2.585 14 V HA -0.017 4.079 4.120 -0.040 0.000 0.296 14 V C 1.907 178.060 176.094 0.098 0.000 1.035 14 V CA 1.291 63.553 62.300 -0.063 0.000 1.084 14 V CB 0.784 32.598 31.823 -0.015 0.000 0.953 14 V HN 0.364 nan 8.190 nan 0.000 0.483 15 I N 1.827 122.375 120.570 -0.036 0.000 4.323 15 I HA 0.635 4.781 4.170 -0.040 0.000 0.328 15 I C 0.755 176.697 176.117 -0.291 0.000 1.310 15 I CA 0.227 61.524 61.300 -0.004 0.000 1.186 15 I CB 0.803 38.877 38.000 0.123 0.000 1.130 15 I HN 0.602 nan 8.210 nan 0.000 0.411 16 G N 1.496 110.111 108.800 -0.308 0.000 2.696 16 G HA2 0.552 4.488 3.960 -0.040 0.000 0.295 16 G HA3 0.552 4.488 3.960 -0.040 0.000 0.295 16 G C -1.956 172.772 174.900 -0.286 0.000 1.398 16 G CA -0.609 44.294 45.100 -0.329 0.000 0.920 16 G HN 0.082 nan 8.290 nan 0.000 0.492 17 K N 1.318 121.565 120.400 -0.255 0.000 2.565 17 K HA 0.380 4.676 4.320 -0.040 0.000 0.249 17 K C -0.944 175.576 176.600 -0.132 0.000 0.958 17 K CA -0.568 55.619 56.287 -0.167 0.000 0.806 17 K CB 1.270 33.688 32.500 -0.136 0.000 1.194 17 K HN 0.479 nan 8.250 nan 0.000 0.434 18 D N 3.153 123.499 120.400 -0.090 0.000 2.697 18 D HA -0.213 4.403 4.640 -0.040 0.000 0.238 18 D C -0.205 176.046 176.300 -0.082 0.000 1.152 18 D CA 1.364 55.323 54.000 -0.068 0.000 0.666 18 D CB -0.956 39.813 40.800 -0.052 0.000 1.037 18 D HN 0.927 nan 8.370 nan 0.000 0.423 19 N N -0.358 118.287 118.700 -0.092 0.000 2.714 19 N HA -0.228 4.488 4.740 -0.040 0.000 0.250 19 N C -0.789 174.647 175.510 -0.124 0.000 1.117 19 N CA 1.434 54.428 53.050 -0.094 0.000 0.719 19 N CB -0.350 38.097 38.487 -0.066 0.000 1.081 19 N HN 0.605 nan 8.380 nan 0.000 0.557 20 N N -0.774 117.827 118.700 -0.165 0.000 2.972 20 N HA 0.461 5.177 4.740 -0.040 0.000 0.262 20 N C -1.068 174.250 175.510 -0.320 0.000 1.478 20 N CA -0.532 52.393 53.050 -0.208 0.000 0.841 20 N CB 0.747 39.130 38.487 -0.173 0.000 1.512 20 N HN 0.073 nan 8.380 nan 0.000 0.548 21 L N 1.974 122.952 121.223 -0.408 0.000 2.331 21 L HA 0.353 4.669 4.340 -0.040 0.000 0.278 21 L C -1.307 175.121 176.870 -0.738 0.000 1.106 21 L CA -1.288 53.126 54.840 -0.711 0.000 0.824 21 L CB 0.786 42.399 42.059 -0.745 0.000 1.142 21 L HN 0.470 nan 8.230 nan 0.000 0.443 22 P HA -0.015 nan 4.420 nan 0.000 0.241 22 P C -1.041 175.969 177.300 -0.483 0.000 1.191 22 P CA 0.473 63.191 63.100 -0.636 0.000 0.771 22 P CB 0.113 31.453 31.700 -0.599 0.000 0.929 23 W N -1.236 119.791 121.300 -0.455 0.000 3.029 23 W HA 0.625 5.278 4.660 -0.011 0.000 0.339 23 W C -0.892 175.555 176.519 -0.119 0.000 1.198 23 W CA -1.427 55.747 57.345 -0.284 0.000 1.148 23 W CB 0.938 30.053 29.460 -0.574 0.000 1.451 23 W HN -0.469 nan 8.180 nan 0.000 0.564 24 R N 2.436 123.122 120.500 0.310 0.000 2.371 24 R HA 0.556 4.872 4.340 -0.040 0.000 0.312 24 R C -1.761 174.677 176.300 0.230 0.000 0.980 24 R CA -0.598 55.619 56.100 0.195 0.000 0.867 24 R CB 0.552 30.914 30.300 0.104 0.000 1.163 24 R HN 0.847 nan 8.270 nan 0.000 0.492 25 L N 7.717 129.064 121.223 0.207 0.000 2.408 25 L HA 0.393 4.709 4.340 -0.040 0.000 0.257 25 L C -1.559 175.363 176.870 0.086 0.000 1.053 25 L CA -1.840 53.047 54.840 0.080 0.000 0.922 25 L CB 2.022 43.987 42.059 -0.157 0.000 1.261 25 L HN 0.463 nan 8.230 nan 0.000 0.458 26 P HA -0.167 nan 4.420 nan 0.000 0.218 26 P C 1.558 178.931 177.300 0.122 0.000 1.148 26 P CA 1.006 64.161 63.100 0.093 0.000 0.822 26 P CB 0.510 32.254 31.700 0.073 0.000 0.784 27 S N -0.572 115.217 115.700 0.149 0.000 2.383 27 S HA -0.140 4.306 4.470 -0.040 0.000 0.227 27 S C 2.081 176.863 174.600 0.304 0.000 1.026 27 S CA 0.825 59.154 58.200 0.214 0.000 0.981 27 S CB -0.761 62.588 63.200 0.249 0.000 0.818 27 S HN 0.012 nan 8.310 nan 0.000 0.472 28 E N 0.580 120.941 120.200 0.269 0.000 2.110 28 E HA -0.112 4.214 4.350 -0.040 0.000 0.193 28 E C 2.018 178.817 176.600 0.332 0.000 0.988 28 E CA 0.859 57.464 56.400 0.341 0.000 0.804 28 E CB -0.324 29.390 29.700 0.023 0.000 0.745 28 E HN 0.449 nan 8.360 nan 0.000 0.458 29 L N 1.295 122.648 121.223 0.217 0.000 2.093 29 L HA -0.180 4.136 4.340 -0.040 0.000 0.208 29 L C 2.719 179.683 176.870 0.157 0.000 1.085 29 L CA 1.672 56.620 54.840 0.179 0.000 0.755 29 L CB -0.483 41.651 42.059 0.125 0.000 0.904 29 L HN 0.188 nan 8.230 nan 0.000 0.435 30 Q N -1.599 118.295 119.800 0.157 0.000 2.084 30 Q HA -0.300 4.016 4.340 -0.040 0.000 0.202 30 Q C 2.318 178.383 176.000 0.108 0.000 0.978 30 Q CA 2.064 57.936 55.803 0.115 0.000 0.844 30 Q CB -0.435 28.373 28.738 0.118 0.000 0.898 30 Q HN 0.604 nan 8.270 nan 0.000 0.426 31 Y N 0.559 120.877 120.300 0.030 0.000 2.181 31 Y HA -0.223 4.302 4.550 -0.042 0.000 0.288 31 Y C 1.988 177.853 175.900 -0.058 0.000 1.146 31 Y CA 1.694 59.747 58.100 -0.079 0.000 1.164 31 Y CB -0.276 38.037 38.460 -0.245 0.000 0.982 31 Y HN -0.031 nan 8.280 nan 0.000 0.515 32 V N 1.109 121.076 119.914 0.088 0.000 2.295 32 V HA -0.325 3.771 4.120 -0.040 0.000 0.246 32 V C 2.470 178.482 176.094 -0.136 0.000 1.049 32 V CA 2.394 64.694 62.300 0.000 0.000 1.024 32 V CB -0.739 31.216 31.823 0.220 0.000 0.648 32 V HN 0.390 nan 8.190 nan 0.000 0.447 33 K N 0.445 120.806 120.400 -0.064 0.000 2.026 33 K HA -0.266 4.030 4.320 -0.040 0.000 0.208 33 K C 2.305 178.806 176.600 -0.164 0.000 1.048 33 K CA 2.080 58.307 56.287 -0.101 0.000 0.929 33 K CB -0.205 32.271 32.500 -0.039 0.000 0.713 33 K HN 0.416 nan 8.250 nan 0.000 0.439 34 K N -0.214 120.083 120.400 -0.172 0.000 2.097 34 K HA -0.103 4.193 4.320 -0.040 0.000 0.206 34 K C 1.679 178.123 176.600 -0.261 0.000 1.049 34 K CA 1.900 58.077 56.287 -0.184 0.000 0.933 34 K CB -0.031 32.375 32.500 -0.157 0.000 0.717 34 K HN 0.132 nan 8.250 nan 0.000 0.442 35 T N -0.010 114.286 114.554 -0.430 0.000 2.857 35 T HA -0.100 4.226 4.350 -0.040 0.000 0.266 35 T C 1.812 176.179 174.700 -0.554 0.000 1.048 35 T CA 1.756 63.550 62.100 -0.509 0.000 1.139 35 T CB -0.237 68.170 68.868 -0.768 0.000 0.874 35 T HN 0.558 nan 8.240 nan 0.000 0.455 36 T N -0.879 113.288 114.554 -0.646 0.000 3.057 36 T HA 0.267 4.593 4.350 -0.040 0.000 0.254 36 T C 0.812 175.371 174.700 -0.236 0.000 1.094 36 T CA -0.260 61.374 62.100 -0.777 0.000 1.088 36 T CB -0.420 67.952 68.868 -0.828 0.000 0.934 36 T HN 0.059 nan 8.240 nan 0.000 0.497 37 M N 2.656 122.151 119.600 -0.175 0.000 2.255 37 M HA 0.361 4.817 4.480 -0.040 0.000 0.356 37 M C 1.434 177.683 176.300 -0.086 0.000 1.338 37 M CA 0.707 55.942 55.300 -0.109 0.000 0.962 37 M CB -0.774 31.766 32.600 -0.100 0.000 1.877 37 M HN 0.636 nan 8.290 nan 0.000 0.463 38 G N 2.739 111.459 108.800 -0.132 0.000 2.179 38 G HA2 -0.265 3.671 3.960 -0.040 0.000 0.260 38 G HA3 -0.265 3.671 3.960 -0.040 0.000 0.260 38 G C -0.220 174.456 174.900 -0.373 0.000 0.977 38 G CA 0.508 45.463 45.100 -0.241 0.000 0.641 38 G HN 0.895 nan 8.290 nan 0.000 0.533 39 H N -0.025 119.063 119.070 0.029 0.000 2.747 39 H HA 0.546 5.078 4.556 -0.041 0.000 0.371 39 H C -2.585 172.794 175.328 0.085 0.000 1.161 39 H CA -1.973 54.143 56.048 0.113 0.000 1.167 39 H CB 2.101 32.060 29.762 0.328 0.000 1.732 39 H HN 0.069 nan 8.280 nan 0.000 0.544 40 P HA 0.048 nan 4.420 nan 0.000 0.268 40 P C -0.698 176.661 177.300 0.098 0.000 1.205 40 P CA 0.013 63.171 63.100 0.098 0.000 0.771 40 P CB 0.677 32.422 31.700 0.075 0.000 0.858 41 L N 4.038 125.248 121.223 -0.022 0.000 2.272 41 L HA 0.410 4.726 4.340 -0.040 0.000 0.289 41 L C -0.029 176.813 176.870 -0.047 0.000 1.032 41 L CA -0.775 54.008 54.840 -0.095 0.000 0.810 41 L CB 0.796 42.641 42.059 -0.358 0.000 1.205 41 L HN 0.170 nan 8.230 nan 0.000 0.422 42 I N 4.584 125.145 120.570 -0.015 0.000 2.312 42 I HA 0.414 4.560 4.170 -0.040 0.000 0.290 42 I C -0.033 176.072 176.117 -0.020 0.000 1.008 42 I CA -0.230 61.024 61.300 -0.076 0.000 1.226 42 I CB 1.123 38.964 38.000 -0.264 0.000 1.371 42 I HN 0.642 nan 8.210 nan 0.000 0.468 43 M N 4.150 123.753 119.600 0.006 0.000 2.395 43 M HA 0.511 4.967 4.480 -0.040 0.000 0.307 43 M C 0.533 176.836 176.300 0.004 0.000 1.091 43 M CA -0.489 54.842 55.300 0.053 0.000 0.919 43 M CB 2.453 35.157 32.600 0.173 0.000 1.662 43 M HN 0.668 nan 8.290 nan 0.000 0.440 44 G N 1.316 110.095 108.800 -0.035 0.000 2.491 44 G HA2 0.066 4.002 3.960 -0.040 0.000 0.238 44 G HA3 0.066 4.002 3.960 -0.040 0.000 0.238 44 G C 0.771 175.660 174.900 -0.018 0.000 1.277 44 G CA -0.290 44.782 45.100 -0.045 0.000 0.851 44 G HN 0.870 nan 8.290 nan 0.000 0.573 45 R N 1.267 121.723 120.500 -0.073 0.000 2.096 45 R HA -0.125 4.191 4.340 -0.040 0.000 0.240 45 R C 2.260 178.565 176.300 0.009 0.000 1.139 45 R CA 1.878 57.922 56.100 -0.094 0.000 0.952 45 R CB -0.346 29.778 30.300 -0.293 0.000 0.854 45 R HN 0.681 nan 8.270 nan 0.000 0.436 46 K N 0.086 120.471 120.400 -0.024 0.000 2.026 46 K HA -0.153 4.143 4.320 -0.040 0.000 0.208 46 K C 1.975 178.566 176.600 -0.016 0.000 1.048 46 K CA 1.478 57.755 56.287 -0.018 0.000 0.929 46 K CB -0.367 32.111 32.500 -0.037 0.000 0.713 46 K HN 0.154 nan 8.250 nan 0.000 0.439 47 N N 1.114 119.803 118.700 -0.020 0.000 2.018 47 N HA -0.261 4.455 4.740 -0.040 0.000 0.196 47 N C 1.745 177.268 175.510 0.022 0.000 1.043 47 N CA 1.652 54.690 53.050 -0.020 0.000 0.856 47 N CB -0.539 37.930 38.487 -0.030 0.000 1.042 47 N HN 0.228 nan 8.380 nan 0.000 0.423 48 Y N 1.191 121.497 120.300 0.009 0.000 2.165 48 Y HA -0.154 4.376 4.550 -0.034 0.000 0.286 48 Y C 2.070 177.995 175.900 0.043 0.000 1.155 48 Y CA 2.101 60.226 58.100 0.042 0.000 1.164 48 Y CB -0.363 38.131 38.460 0.056 0.000 0.978 48 Y HN 0.276 nan 8.280 nan 0.000 0.513 49 E N -0.261 119.900 120.200 -0.066 0.000 2.150 49 E HA -0.167 4.159 4.350 -0.040 0.000 0.193 49 E C 2.338 178.831 176.600 -0.178 0.000 0.985 49 E CA 0.765 57.100 56.400 -0.108 0.000 0.814 49 E CB -0.277 29.463 29.700 0.067 0.000 0.752 49 E HN 0.594 nan 8.360 nan 0.000 0.466 50 A N 1.177 123.912 122.820 -0.142 0.000 1.930 50 A HA -0.153 4.143 4.320 -0.040 0.000 0.217 50 A C 2.135 179.618 177.584 -0.167 0.000 1.175 50 A CA 0.954 52.912 52.037 -0.132 0.000 0.627 50 A CB -0.482 18.451 19.000 -0.111 0.000 0.815 50 A HN 0.122 nan 8.150 nan 0.000 0.443 51 I N -1.370 119.067 120.570 -0.222 0.000 2.202 51 I HA -0.055 4.091 4.170 -0.040 0.000 0.242 51 I C 2.174 178.124 176.117 -0.279 0.000 1.091 51 I CA 1.279 62.450 61.300 -0.215 0.000 1.368 51 I CB -0.463 37.438 38.000 -0.165 0.000 1.058 51 I HN 0.496 nan 8.210 nan 0.000 0.410 52 G N 0.781 109.282 108.800 -0.497 0.000 2.225 52 G HA2 -0.253 3.683 3.960 -0.040 0.000 0.254 52 G HA3 -0.253 3.683 3.960 -0.040 0.000 0.254 52 G C 0.449 175.203 174.900 -0.242 0.000 0.988 52 G CA -0.033 44.855 45.100 -0.352 0.000 0.625 52 G HN 0.366 nan 8.290 nan 0.000 0.527 53 R N 0.070 120.440 120.500 -0.216 0.000 2.668 53 R HA 0.469 4.785 4.340 -0.040 0.000 0.272 53 R C -2.945 173.449 176.300 0.156 0.000 1.019 53 R CA -1.945 54.166 56.100 0.018 0.000 0.894 53 R CB 2.148 32.448 30.300 0.000 0.000 1.228 53 R HN -0.012 nan 8.270 nan 0.000 0.460 54 P HA 0.018 nan 4.420 nan 0.000 0.264 54 P C -0.720 176.630 177.300 0.083 0.000 1.193 54 P CA 0.180 63.391 63.100 0.183 0.000 0.763 54 P CB 0.441 32.196 31.700 0.091 0.000 0.810 55 L N 6.177 127.432 121.223 0.052 0.000 2.319 55 L HA 0.310 4.626 4.340 -0.040 0.000 0.280 55 L C -1.658 175.191 176.870 -0.034 0.000 1.099 55 L CA -2.012 52.822 54.840 -0.011 0.000 0.828 55 L CB 0.291 42.312 42.059 -0.064 0.000 1.150 55 L HN 0.241 nan 8.230 nan 0.000 0.442 56 P HA 0.078 nan 4.420 nan 0.000 0.272 56 P C 0.717 177.986 177.300 -0.052 0.000 1.223 56 P CA 0.244 63.324 63.100 -0.033 0.000 0.784 56 P CB 1.139 32.824 31.700 -0.025 0.000 0.923 57 G N 1.403 110.173 108.800 -0.049 0.000 2.159 57 G HA2 -0.243 3.693 3.960 -0.040 0.000 0.256 57 G HA3 -0.243 3.693 3.960 -0.040 0.000 0.256 57 G C 0.107 174.964 174.900 -0.072 0.000 0.977 57 G CA -0.034 45.031 45.100 -0.060 0.000 0.652 57 G HN 0.678 nan 8.290 nan 0.000 0.531 58 R N -0.901 119.558 120.500 -0.069 0.000 2.698 58 R HA 0.534 4.850 4.340 -0.040 0.000 0.275 58 R C 0.014 176.281 176.300 -0.055 0.000 1.001 58 R CA -1.042 55.015 56.100 -0.070 0.000 0.896 58 R CB 1.249 31.483 30.300 -0.109 0.000 1.218 58 R HN 0.163 nan 8.270 nan 0.000 0.462 59 R N 1.680 122.158 120.500 -0.036 0.000 2.404 59 R HA 0.061 4.377 4.340 -0.040 0.000 0.315 59 R C -0.638 175.635 176.300 -0.045 0.000 1.032 59 R CA 0.126 56.208 56.100 -0.030 0.000 0.992 59 R CB 0.078 30.372 30.300 -0.009 0.000 0.959 59 R HN 0.385 nan 8.270 nan 0.000 0.428 60 N N 3.587 122.253 118.700 -0.056 0.000 2.420 60 N HA 0.239 4.955 4.740 -0.040 0.000 0.249 60 N C -0.772 174.684 175.510 -0.091 0.000 1.033 60 N CA -0.089 52.917 53.050 -0.073 0.000 0.944 60 N CB 0.945 39.394 38.487 -0.065 0.000 1.113 60 N HN 0.374 nan 8.380 nan 0.000 0.502 61 I N 3.342 123.866 120.570 -0.077 0.000 2.355 61 I HA 0.381 4.527 4.170 -0.040 0.000 0.288 61 I C -0.324 175.740 176.117 -0.089 0.000 0.999 61 I CA -0.648 60.605 61.300 -0.079 0.000 1.163 61 I CB 1.108 39.079 38.000 -0.049 0.000 1.316 61 I HN 0.262 nan 8.210 nan 0.000 0.454 62 I N 6.847 127.344 120.570 -0.121 0.000 2.321 62 I HA 0.318 4.464 4.170 -0.040 0.000 0.291 62 I C -0.286 175.746 176.117 -0.141 0.000 0.998 62 I CA -0.861 60.367 61.300 -0.120 0.000 1.227 62 I CB 1.592 39.508 38.000 -0.139 0.000 1.368 62 I HN 0.176 nan 8.210 nan 0.000 0.466 63 V N 5.209 125.055 119.914 -0.113 0.000 2.383 63 V HA 0.516 4.612 4.120 -0.040 0.000 0.275 63 V C 0.169 176.162 176.094 -0.167 0.000 1.036 63 V CA -0.094 62.135 62.300 -0.117 0.000 0.889 63 V CB 1.279 33.103 31.823 0.001 0.000 0.985 63 V HN 0.866 nan 8.190 nan 0.000 0.459 64 T N 4.199 118.631 114.554 -0.204 0.000 2.889 64 T HA 0.396 4.722 4.350 -0.040 0.000 0.315 64 T C 0.455 175.149 174.700 -0.010 0.000 1.291 64 T CA -0.657 61.330 62.100 -0.189 0.000 1.028 64 T CB 1.755 70.373 68.868 -0.417 0.000 1.235 64 T HN 0.598 nan 8.240 nan 0.000 0.491 65 R N 1.430 121.928 120.500 -0.002 0.000 2.297 65 R HA 0.186 4.502 4.340 -0.040 0.000 0.197 65 R C 0.782 177.115 176.300 0.054 0.000 0.943 65 R CA -0.012 56.118 56.100 0.049 0.000 1.038 65 R CB -0.057 30.240 30.300 -0.005 0.000 0.957 65 R HN 0.541 nan 8.270 nan 0.000 0.484 66 N N 1.876 120.609 118.700 0.056 0.000 2.399 66 N HA -0.047 4.669 4.740 -0.040 0.000 0.259 66 N C 0.551 176.112 175.510 0.085 0.000 1.160 66 N CA -0.171 52.907 53.050 0.048 0.000 0.946 66 N CB 0.633 39.144 38.487 0.040 0.000 1.156 66 N HN 0.055 nan 8.380 nan 0.000 0.489 67 E N 2.454 122.612 120.200 -0.071 0.000 2.427 67 E HA -0.058 4.268 4.350 -0.040 0.000 0.196 67 E C 1.272 177.819 176.600 -0.088 0.000 1.028 67 E CA 0.315 56.580 56.400 -0.226 0.000 0.864 67 E CB 0.278 29.808 29.700 -0.284 0.000 0.813 67 E HN 0.761 nan 8.360 nan 0.000 0.514 68 G N -0.036 108.734 108.800 -0.049 0.000 3.233 68 G HA2 -0.063 3.873 3.960 -0.040 0.000 0.234 68 G HA3 -0.063 3.873 3.960 -0.040 0.000 0.234 68 G C 0.004 174.713 174.900 -0.319 0.000 1.137 68 G CA -0.436 44.599 45.100 -0.109 0.000 0.763 68 G HN 0.111 nan 8.290 nan 0.000 0.549 69 Y N 2.157 122.252 120.300 -0.342 0.000 2.465 69 Y HA 0.419 4.943 4.550 -0.042 0.000 0.331 69 Y C -0.080 175.497 175.900 -0.538 0.000 1.102 69 Y CA -0.270 57.651 58.100 -0.299 0.000 1.358 69 Y CB 0.228 38.622 38.460 -0.110 0.000 1.213 69 Y HN 0.296 nan 8.280 nan 0.000 0.525 70 H N 2.833 121.685 119.070 -0.362 0.000 2.806 70 H HA 0.681 5.213 4.556 -0.039 0.000 0.367 70 H C -1.372 173.714 175.328 -0.405 0.000 1.136 70 H CA -1.082 54.806 56.048 -0.267 0.000 1.178 70 H CB 1.747 31.433 29.762 -0.127 0.000 1.718 70 H HN 0.389 nan 8.280 nan 0.000 0.540 71 V N 1.681 121.504 119.914 -0.152 0.000 2.623 71 V HA 0.131 4.227 4.120 -0.040 0.000 0.304 71 V C -0.132 175.921 176.094 -0.070 0.000 1.054 71 V CA -0.967 61.245 62.300 -0.146 0.000 0.882 71 V CB 1.814 33.514 31.823 -0.204 0.000 1.002 71 V HN 0.826 nan 8.190 nan 0.000 0.424 72 E N 3.281 123.458 120.200 -0.038 0.000 2.417 72 E HA 0.374 4.700 4.350 -0.040 0.000 0.261 72 E C 1.172 177.762 176.600 -0.017 0.000 1.000 72 E CA 1.122 57.507 56.400 -0.024 0.000 0.919 72 E CB 0.415 30.106 29.700 -0.015 0.000 0.955 72 E HN 1.180 nan 8.360 nan 0.000 0.455 73 G N 3.007 111.793 108.800 -0.024 0.000 2.157 73 G HA2 -0.267 3.669 3.960 -0.040 0.000 0.248 73 G HA3 -0.267 3.669 3.960 -0.040 0.000 0.248 73 G C -0.075 174.801 174.900 -0.041 0.000 0.979 73 G CA 0.002 45.090 45.100 -0.020 0.000 0.650 73 G HN 0.637 nan 8.290 nan 0.000 0.529 74 C N -0.096 119.162 119.300 -0.071 0.000 2.889 74 C HA 0.766 5.202 4.460 -0.040 0.000 0.307 74 C C 0.125 175.067 174.990 -0.080 0.000 1.251 74 C CA -1.051 57.899 59.018 -0.114 0.000 1.593 74 C CB 1.942 29.528 27.740 -0.258 0.000 2.104 74 C HN 0.522 nan 8.230 nan 0.000 0.476 75 E N 0.380 120.534 120.200 -0.077 0.000 2.202 75 E HA 0.620 4.946 4.350 -0.040 0.000 0.272 75 E C -1.289 175.272 176.600 -0.065 0.000 0.951 75 E CA -0.489 55.884 56.400 -0.046 0.000 0.813 75 E CB 1.738 31.420 29.700 -0.030 0.000 1.151 75 E HN 0.388 nan 8.360 nan 0.000 0.398 76 V N 1.699 121.583 119.914 -0.049 0.000 2.459 76 V HA 0.663 4.759 4.120 -0.040 0.000 0.295 76 V C -0.259 175.685 176.094 -0.251 0.000 1.029 76 V CA -0.587 61.637 62.300 -0.127 0.000 0.874 76 V CB 1.302 33.094 31.823 -0.051 0.000 0.985 76 V HN 0.791 nan 8.190 nan 0.000 0.438 77 A N 2.550 125.164 122.820 -0.343 0.000 2.384 77 A HA 0.821 5.117 4.320 -0.040 0.000 0.312 77 A C -0.316 176.939 177.584 -0.549 0.000 1.113 77 A CA -0.472 51.361 52.037 -0.339 0.000 0.779 77 A CB 1.035 19.963 19.000 -0.120 0.000 1.307 77 A HN 0.999 nan 8.150 nan 0.000 0.436 78 H N -0.167 118.883 119.070 -0.033 0.000 3.058 78 H HA 0.384 4.916 4.556 -0.040 0.000 0.266 78 H C 0.145 175.430 175.328 -0.072 0.000 1.135 78 H CA 0.644 56.660 56.048 -0.052 0.000 1.174 78 H CB 0.647 30.383 29.762 -0.044 0.000 1.581 78 H HN 0.717 nan 8.280 nan 0.000 0.553 79 S N -1.678 114.008 115.700 -0.025 0.000 2.611 79 S HA 0.192 4.638 4.470 -0.040 0.000 0.268 79 S C 0.577 175.047 174.600 -0.217 0.000 1.156 79 S CA -0.606 57.527 58.200 -0.110 0.000 0.817 79 S CB 1.103 64.252 63.200 -0.085 0.000 1.122 79 S HN -0.132 nan 8.310 nan 0.000 0.466 80 V N 1.596 121.257 119.914 -0.422 0.000 2.287 80 V HA -0.147 3.949 4.120 -0.040 0.000 0.248 80 V C 2.613 178.264 176.094 -0.737 0.000 1.053 80 V CA 2.294 64.128 62.300 -0.776 0.000 1.027 80 V CB -0.899 30.304 31.823 -1.033 0.000 0.646 80 V HN 0.891 nan 8.190 nan 0.000 0.447 81 E N -0.277 119.667 120.200 -0.427 0.000 2.110 81 E HA -0.251 4.075 4.350 -0.040 0.000 0.193 81 E C 2.190 178.744 176.600 -0.077 0.000 0.988 81 E CA 1.279 57.556 56.400 -0.206 0.000 0.804 81 E CB -0.141 29.511 29.700 -0.079 0.000 0.745 81 E HN 0.754 nan 8.360 nan 0.000 0.458 82 E N 0.691 120.846 120.200 -0.076 0.000 2.106 82 E HA -0.116 4.210 4.350 -0.040 0.000 0.192 82 E C 2.124 178.729 176.600 0.008 0.000 0.984 82 E CA 0.683 57.080 56.400 -0.006 0.000 0.806 82 E CB 0.263 29.972 29.700 0.016 0.000 0.750 82 E HN -0.023 nan 8.360 nan 0.000 0.458 83 V N 0.722 120.618 119.914 -0.029 0.000 2.295 83 V HA -0.253 3.843 4.120 -0.040 0.000 0.246 83 V C 2.064 178.254 176.094 0.159 0.000 1.049 83 V CA 1.818 64.141 62.300 0.039 0.000 1.024 83 V CB -0.641 31.236 31.823 0.090 0.000 0.648 83 V HN 0.371 nan 8.190 nan 0.000 0.447 84 F N 0.112 120.071 119.950 0.015 0.000 2.134 84 F HA -0.232 4.272 4.527 -0.039 0.000 0.299 84 F C 2.621 178.425 175.800 0.006 0.000 1.097 84 F CA 1.381 59.372 58.000 -0.014 0.000 1.264 84 F CB -0.138 38.819 39.000 -0.072 0.000 1.001 84 F HN 0.225 nan 8.300 nan 0.000 0.479 85 E N 1.363 121.678 120.200 0.193 0.000 2.031 85 E HA -0.199 4.127 4.350 -0.040 0.000 0.193 85 E C 2.061 178.719 176.600 0.096 0.000 0.994 85 E CA 1.325 57.794 56.400 0.114 0.000 0.800 85 E CB -0.570 29.176 29.700 0.077 0.000 0.752 85 E HN 0.354 nan 8.360 nan 0.000 0.447 86 L N -0.505 120.770 121.223 0.086 0.000 2.129 86 L HA -0.208 4.108 4.340 -0.040 0.000 0.212 86 L C 1.761 178.676 176.870 0.076 0.000 1.087 86 L CA 1.059 55.939 54.840 0.067 0.000 0.757 86 L CB -0.171 41.917 42.059 0.048 0.000 0.896 86 L HN 0.321 nan 8.230 nan 0.000 0.434 87 C N -0.703 118.662 119.300 0.109 0.000 2.778 87 C HA 0.066 4.502 4.460 -0.040 0.000 0.294 87 C C 2.238 177.291 174.990 0.104 0.000 1.331 87 C CA -0.800 58.282 59.018 0.107 0.000 1.741 87 C CB -0.867 26.950 27.740 0.128 0.000 2.106 87 C HN 0.482 nan 8.230 nan 0.000 0.603 88 K N 1.202 121.661 120.400 0.098 0.000 2.113 88 K HA -0.143 4.153 4.320 -0.040 0.000 0.208 88 K C 0.909 177.567 176.600 0.097 0.000 1.047 88 K CA 1.656 57.995 56.287 0.087 0.000 0.928 88 K CB -0.214 32.336 32.500 0.083 0.000 0.716 88 K HN 0.356 nan 8.250 nan 0.000 0.446 89 N N 0.985 119.737 118.700 0.085 0.000 2.235 89 N HA 0.052 4.768 4.740 -0.040 0.000 0.209 89 N C -0.525 175.031 175.510 0.076 0.000 1.122 89 N CA 0.180 53.278 53.050 0.080 0.000 0.845 89 N CB 0.369 38.894 38.487 0.062 0.000 1.004 89 N HN 0.284 nan 8.380 nan 0.000 0.499 90 E N 0.692 120.943 120.200 0.085 0.000 2.366 90 E HA -0.002 4.324 4.350 -0.040 0.000 0.266 90 E C 0.814 177.476 176.600 0.102 0.000 1.051 90 E CA -0.015 56.441 56.400 0.095 0.000 0.884 90 E CB 1.569 31.331 29.700 0.103 0.000 1.006 90 E HN 0.116 nan 8.360 nan 0.000 0.417 91 E N 1.677 121.952 120.200 0.125 0.000 2.028 91 E HA -0.112 4.214 4.350 -0.040 0.000 0.190 91 E C 0.051 176.699 176.600 0.081 0.000 0.984 91 E CA 1.230 57.702 56.400 0.119 0.000 0.800 91 E CB 0.388 30.192 29.700 0.172 0.000 0.758 91 E HN 0.489 nan 8.360 nan 0.000 0.448 92 E N -0.559 119.689 120.200 0.081 0.000 2.352 92 E HA 0.367 4.693 4.350 -0.040 0.000 0.280 92 E C -1.281 175.246 176.600 -0.120 0.000 0.930 92 E CA -0.620 55.711 56.400 -0.115 0.000 0.765 92 E CB 1.222 30.705 29.700 -0.361 0.000 1.219 92 E HN 0.213 nan 8.360 nan 0.000 0.434 93 I N -0.331 120.120 120.570 -0.198 0.000 2.646 93 I HA 0.593 4.739 4.170 -0.040 0.000 0.299 93 I C -1.311 174.615 176.117 -0.318 0.000 1.036 93 I CA -1.007 60.220 61.300 -0.121 0.000 1.074 93 I CB 1.479 39.483 38.000 0.007 0.000 1.258 93 I HN 0.326 nan 8.210 nan 0.000 0.430 94 F N 5.571 125.537 119.950 0.027 0.000 2.361 94 F HA 0.473 4.976 4.527 -0.041 0.000 0.364 94 F C 0.107 175.958 175.800 0.086 0.000 1.117 94 F CA -0.803 57.242 58.000 0.074 0.000 1.071 94 F CB 1.359 40.372 39.000 0.022 0.000 1.188 94 F HN 0.223 nan 8.300 nan 0.000 0.464 95 I N 4.537 125.257 120.570 0.250 0.000 2.436 95 I HA -0.063 4.083 4.170 -0.040 0.000 0.289 95 I C 0.402 176.674 176.117 0.258 0.000 1.083 95 I CA 0.297 61.643 61.300 0.076 0.000 1.372 95 I CB -0.221 37.746 38.000 -0.054 0.000 1.408 95 I HN 0.606 nan 8.210 nan 0.000 0.516 96 F N 4.714 124.625 119.950 -0.064 0.000 2.682 96 F HA 0.467 4.971 4.527 -0.038 0.000 0.308 96 F C 1.114 176.807 175.800 -0.178 0.000 1.093 96 F CA 0.266 58.267 58.000 0.001 0.000 1.244 96 F CB 0.332 39.337 39.000 0.007 0.000 1.052 96 F HN 0.704 nan 8.300 nan 0.000 0.573 97 G N 0.207 108.629 108.800 -0.629 0.000 2.631 97 G HA2 0.121 4.057 3.960 -0.040 0.000 0.504 97 G HA3 0.121 4.057 3.960 -0.040 0.000 0.504 97 G C 0.314 174.935 174.900 -0.465 0.000 1.306 97 G CA -0.663 43.800 45.100 -1.062 0.000 0.897 97 G HN 0.619 nan 8.290 nan 0.000 0.520 98 G N -1.265 107.330 108.800 -0.342 0.000 2.666 98 G HA2 0.678 4.614 3.960 -0.040 0.000 0.207 98 G HA3 0.678 4.614 3.960 -0.040 0.000 0.207 98 G C 1.704 176.425 174.900 -0.299 0.000 1.481 98 G CA 1.505 46.415 45.100 -0.317 0.000 1.071 98 G HN 2.025 nan 8.290 nan 0.000 0.572 99 A N -1.106 121.726 122.820 0.020 0.000 1.908 99 A HA -0.088 4.208 4.320 -0.040 0.000 0.218 99 A C 2.311 179.948 177.584 0.088 0.000 1.181 99 A CA 2.118 54.261 52.037 0.178 0.000 0.627 99 A CB -0.629 18.479 19.000 0.180 0.000 0.818 99 A HN 0.621 nan 8.150 nan 0.000 0.445 100 Q N -1.238 118.573 119.800 0.019 0.000 2.084 100 Q HA -0.146 4.170 4.340 -0.040 0.000 0.202 100 Q C 1.932 177.945 176.000 0.021 0.000 0.978 100 Q CA 1.369 57.182 55.803 0.017 0.000 0.844 100 Q CB -0.274 28.462 28.738 -0.005 0.000 0.898 100 Q HN 0.614 nan 8.270 nan 0.000 0.426 101 I N -0.459 120.091 120.570 -0.034 0.000 2.353 101 I HA -0.223 3.923 4.170 -0.040 0.000 0.248 101 I C 1.643 177.817 176.117 0.095 0.000 1.119 101 I CA 1.160 62.476 61.300 0.027 0.000 1.417 101 I CB -0.328 37.637 38.000 -0.059 0.000 1.078 101 I HN 0.138 nan 8.210 nan 0.000 0.421 102 Y N 0.690 120.988 120.300 -0.002 0.000 2.145 102 Y HA -0.247 4.277 4.550 -0.042 0.000 0.286 102 Y C 2.402 178.381 175.900 0.132 0.000 1.145 102 Y CA 1.159 59.181 58.100 -0.130 0.000 1.148 102 Y CB -1.101 37.251 38.460 -0.179 0.000 0.981 102 Y HN 0.192 nan 8.280 nan 0.000 0.507 103 D N -0.001 120.534 120.400 0.225 0.000 2.106 103 D HA -0.203 4.413 4.640 -0.040 0.000 0.191 103 D C 2.445 178.842 176.300 0.162 0.000 0.997 103 D CA 1.085 55.176 54.000 0.152 0.000 0.834 103 D CB -0.678 40.169 40.800 0.078 0.000 0.956 103 D HN 0.244 nan 8.370 nan 0.000 0.448 104 L N -0.602 120.696 121.223 0.125 0.000 2.013 104 L HA -0.213 4.103 4.340 -0.040 0.000 0.212 104 L C 1.909 178.776 176.870 -0.004 0.000 1.073 104 L CA 1.320 56.154 54.840 -0.009 0.000 0.753 104 L CB -0.214 41.764 42.059 -0.136 0.000 0.890 104 L HN 0.034 nan 8.230 nan 0.000 0.432 105 F N -1.913 118.234 119.950 0.329 0.000 2.727 105 F HA -0.018 4.484 4.527 -0.042 0.000 0.302 105 F C 1.743 177.914 175.800 0.619 0.000 1.097 105 F CA -0.284 58.034 58.000 0.530 0.000 1.330 105 F CB 0.076 39.402 39.000 0.544 0.000 1.084 105 F HN -0.034 nan 8.300 nan 0.000 0.578 106 L N 1.987 123.583 121.223 0.622 0.000 2.043 106 L HA -0.125 4.191 4.340 -0.040 0.000 0.212 106 L C -0.653 176.294 176.870 0.129 0.000 1.075 106 L CA 2.259 57.320 54.840 0.369 0.000 0.752 106 L CB -1.679 40.523 42.059 0.238 0.000 0.891 106 L HN -0.070 nan 8.230 nan 0.000 0.432 107 P HA -0.131 nan 4.420 nan 0.000 0.228 107 P C 0.315 177.410 177.300 -0.342 0.000 1.151 107 P CA 1.438 64.363 63.100 -0.291 0.000 0.770 107 P CB -0.097 31.251 31.700 -0.587 0.000 0.786 108 Y N -2.486 117.969 120.300 0.260 0.000 2.481 108 Y HA 0.136 4.661 4.550 -0.041 0.000 0.247 108 Y C 0.896 176.958 175.900 0.270 0.000 1.151 108 Y CA -0.595 57.695 58.100 0.317 0.000 1.238 108 Y CB -0.388 38.333 38.460 0.435 0.000 1.179 108 Y HN -0.340 nan 8.280 nan 0.000 0.524 109 V N 2.097 122.168 119.914 0.262 0.000 2.599 109 V HA -0.062 4.034 4.120 -0.040 0.000 0.300 109 V C 0.461 176.697 176.094 0.236 0.000 1.034 109 V CA 0.292 62.672 62.300 0.133 0.000 1.115 109 V CB 0.687 32.336 31.823 -0.291 0.000 0.934 109 V HN 0.333 nan 8.190 nan 0.000 0.485 110 D N 2.554 123.088 120.400 0.223 0.000 2.380 110 D HA 0.139 4.755 4.640 -0.040 0.000 0.212 110 D C 0.655 177.063 176.300 0.180 0.000 1.021 110 D CA 0.603 54.663 54.000 0.099 0.000 0.884 110 D CB 0.956 41.814 40.800 0.097 0.000 1.001 110 D HN 0.607 nan 8.370 nan 0.000 0.506 111 K N 0.511 121.141 120.400 0.383 0.000 2.525 111 K HA 0.381 4.677 4.320 -0.040 0.000 0.254 111 K C -2.075 174.802 176.600 0.462 0.000 0.934 111 K CA -0.721 55.834 56.287 0.446 0.000 0.802 111 K CB 2.188 34.850 32.500 0.269 0.000 1.295 111 K HN -0.141 nan 8.250 nan 0.000 0.433 112 L N 4.551 126.011 121.223 0.395 0.000 2.342 112 L HA 0.445 4.761 4.340 -0.040 0.000 0.276 112 L C -1.942 175.127 176.870 0.331 0.000 0.997 112 L CA -0.266 54.773 54.840 0.330 0.000 0.838 112 L CB 0.817 42.896 42.059 0.033 0.000 1.224 112 L HN 0.537 nan 8.230 nan 0.000 0.416 113 Y N 6.272 126.805 120.300 0.389 0.000 2.594 113 Y HA 0.500 5.026 4.550 -0.040 0.000 0.342 113 Y C 0.010 176.114 175.900 0.339 0.000 1.010 113 Y CA -0.337 58.012 58.100 0.415 0.000 1.270 113 Y CB 0.908 39.647 38.460 0.465 0.000 1.125 113 Y HN 0.519 nan 8.280 nan 0.000 0.513 114 I N 2.924 123.743 120.570 0.416 0.000 2.410 114 I HA 0.351 4.497 4.170 -0.040 0.000 0.286 114 I C -0.511 175.785 176.117 0.298 0.000 1.009 114 I CA -0.208 61.230 61.300 0.232 0.000 1.111 114 I CB 0.895 38.926 38.000 0.052 0.000 1.262 114 I HN 0.404 nan 8.210 nan 0.000 0.443 115 T N 7.138 121.832 114.554 0.234 0.000 2.780 115 T HA 0.292 4.618 4.350 -0.040 0.000 0.294 115 T C -0.298 174.463 174.700 0.101 0.000 0.949 115 T CA -0.412 61.802 62.100 0.190 0.000 1.074 115 T CB 0.429 69.378 68.868 0.135 0.000 0.910 115 T HN 0.438 nan 8.240 nan 0.000 0.501 116 K N 3.652 124.168 120.400 0.194 0.000 2.293 116 K HA 0.461 4.757 4.320 -0.040 0.000 0.267 116 K C -0.468 176.264 176.600 0.219 0.000 1.010 116 K CA -0.455 55.934 56.287 0.169 0.000 0.875 116 K CB 1.308 33.934 32.500 0.210 0.000 1.106 116 K HN 0.538 nan 8.250 nan 0.000 0.450 117 I N 2.970 123.575 120.570 0.057 0.000 2.331 117 I HA 0.136 4.282 4.170 -0.040 0.000 0.292 117 I C 0.464 176.731 176.117 0.249 0.000 0.998 117 I CA -0.604 60.726 61.300 0.051 0.000 1.267 117 I CB 0.832 38.594 38.000 -0.396 0.000 1.386 117 I HN 0.521 nan 8.210 nan 0.000 0.476 118 H N 6.107 125.235 119.070 0.097 0.000 2.799 118 H HA 0.235 4.766 4.556 -0.041 0.000 0.225 118 H C -0.519 174.874 175.328 0.107 0.000 1.904 118 H CA -0.096 56.011 56.048 0.097 0.000 1.344 118 H CB -0.156 29.681 29.762 0.126 0.000 1.744 118 H HN 0.480 nan 8.280 nan 0.000 0.542 119 H N 0.569 119.635 119.070 -0.006 0.000 3.068 119 H HA 0.344 4.875 4.556 -0.042 0.000 0.342 119 H C -1.634 173.550 175.328 -0.241 0.000 1.284 119 H CA -0.635 55.283 56.048 -0.216 0.000 1.181 119 H CB 2.002 31.453 29.762 -0.519 0.000 1.898 119 H HN 0.397 nan 8.280 nan 0.000 0.540 120 A N 4.835 127.323 122.820 -0.552 0.000 2.412 120 A HA 0.475 4.771 4.320 -0.040 0.000 0.334 120 A C -1.026 176.420 177.584 -0.230 0.000 1.419 120 A CA -0.479 51.416 52.037 -0.236 0.000 0.930 120 A CB -0.676 18.220 19.000 -0.173 0.000 1.149 120 A HN 0.345 nan 8.150 nan 0.000 0.515 121 F N 1.171 121.216 119.950 0.160 0.000 2.382 121 F HA 0.281 4.784 4.527 -0.039 0.000 0.331 121 F C 1.040 176.900 175.800 0.100 0.000 1.121 121 F CA -0.066 58.054 58.000 0.199 0.000 1.183 121 F CB 0.834 39.975 39.000 0.235 0.000 1.207 121 F HN 0.458 nan 8.300 nan 0.000 0.555 122 E N 1.265 121.628 120.200 0.272 0.000 2.360 122 E HA 0.473 4.799 4.350 -0.040 0.000 0.269 122 E C 0.258 176.926 176.600 0.113 0.000 1.022 122 E CA -0.022 56.473 56.400 0.158 0.000 0.887 122 E CB 0.989 30.761 29.700 0.121 0.000 0.990 122 E HN 0.807 nan 8.360 nan 0.000 0.426 123 G N 1.286 110.103 108.800 0.028 0.000 2.576 123 G HA2 0.335 4.271 3.960 -0.040 0.000 0.290 123 G HA3 0.335 4.271 3.960 -0.040 0.000 0.290 123 G C -0.787 174.016 174.900 -0.162 0.000 1.442 123 G CA -0.555 44.475 45.100 -0.116 0.000 0.792 123 G HN 0.442 nan 8.290 nan 0.000 0.491 124 D N -2.073 118.188 120.400 -0.232 0.000 2.510 124 D HA 0.234 4.850 4.640 -0.040 0.000 0.234 124 D C 0.491 176.725 176.300 -0.109 0.000 1.178 124 D CA 0.190 54.143 54.000 -0.079 0.000 0.816 124 D CB 1.067 41.862 40.800 -0.009 0.000 1.143 124 D HN 0.390 nan 8.370 nan 0.000 0.526 125 T N 0.177 114.500 114.554 -0.385 0.000 2.848 125 T HA 0.595 4.921 4.350 -0.040 0.000 0.285 125 T C -1.223 173.246 174.700 -0.386 0.000 0.995 125 T CA -0.487 61.499 62.100 -0.191 0.000 0.970 125 T CB 1.301 70.114 68.868 -0.092 0.000 0.976 125 T HN -0.068 nan 8.240 nan 0.000 0.441 126 F N 1.373 121.382 119.950 0.098 0.000 2.563 126 F HA 0.609 5.119 4.527 -0.029 0.000 0.316 126 F C -0.268 175.642 175.800 0.183 0.000 1.076 126 F CA -1.544 56.537 58.000 0.134 0.000 0.921 126 F CB 1.242 40.297 39.000 0.092 0.000 1.209 126 F HN 0.509 nan 8.300 nan 0.000 0.462 127 F N 5.698 125.786 119.950 0.230 0.000 2.443 127 F HA 0.431 4.932 4.527 -0.044 0.000 0.353 127 F C -2.038 173.837 175.800 0.126 0.000 1.101 127 F CA -2.598 55.469 58.000 0.111 0.000 1.226 127 F CB 0.416 39.405 39.000 -0.018 0.000 1.140 127 F HN 0.174 nan 8.300 nan 0.000 0.557 128 P HA -0.011 nan 4.420 nan 0.000 0.269 128 P C -0.802 176.291 177.300 -0.345 0.000 1.209 128 P CA -0.062 62.823 63.100 -0.357 0.000 0.776 128 P CB 0.546 32.054 31.700 -0.320 0.000 0.876 129 E N 2.150 122.264 120.200 -0.143 0.000 2.415 129 E HA 0.133 4.459 4.350 -0.040 0.000 0.262 129 E C 0.095 176.627 176.600 -0.114 0.000 1.038 129 E CA 0.634 56.981 56.400 -0.088 0.000 0.921 129 E CB 0.292 29.954 29.700 -0.063 0.000 0.950 129 E HN 0.464 nan 8.360 nan 0.000 0.438 130 M N 1.686 121.227 119.600 -0.097 0.000 2.386 130 M HA 0.143 4.599 4.480 -0.040 0.000 0.293 130 M C -0.823 175.411 176.300 -0.111 0.000 1.120 130 M CA -0.976 54.252 55.300 -0.121 0.000 0.909 130 M CB 2.222 34.700 32.600 -0.203 0.000 1.661 130 M HN 0.230 nan 8.290 nan 0.000 0.452 131 D N 3.057 123.429 120.400 -0.047 0.000 2.325 131 D HA 0.217 4.833 4.640 -0.040 0.000 0.251 131 D C 0.477 176.797 176.300 0.032 0.000 1.196 131 D CA -0.040 53.957 54.000 -0.005 0.000 0.866 131 D CB 0.907 41.730 40.800 0.038 0.000 1.101 131 D HN 0.461 nan 8.370 nan 0.000 0.476 132 M N 2.083 121.669 119.600 -0.024 0.000 2.561 132 M HA 0.048 4.504 4.480 -0.040 0.000 0.238 132 M C 0.374 176.835 176.300 0.268 0.000 1.131 132 M CA 0.171 55.477 55.300 0.011 0.000 1.046 132 M CB -1.010 31.470 32.600 -0.199 0.000 1.532 132 M HN 0.253 nan 8.290 nan 0.000 0.497 133 T N 3.087 117.756 114.554 0.192 0.000 2.934 133 T HA 0.057 4.383 4.350 -0.040 0.000 0.306 133 T C 0.883 175.688 174.700 0.176 0.000 1.042 133 T CA 0.279 62.469 62.100 0.151 0.000 1.145 133 T CB 0.179 69.097 68.868 0.083 0.000 0.982 133 T HN 0.403 nan 8.240 nan 0.000 0.544 134 N N -0.604 118.150 118.700 0.089 0.000 2.948 134 N HA -0.139 4.577 4.740 -0.040 0.000 0.239 134 N C -1.112 174.319 175.510 -0.132 0.000 0.954 134 N CA 0.966 53.996 53.050 -0.034 0.000 0.941 134 N CB -1.551 36.872 38.487 -0.106 0.000 1.101 134 N HN 0.719 nan 8.380 nan 0.000 0.579 135 W N 1.342 122.661 121.300 0.032 0.000 2.606 135 W HA 0.559 5.196 4.660 -0.038 0.000 0.332 135 W C 0.595 177.189 176.519 0.126 0.000 1.052 135 W CA -0.605 56.784 57.345 0.073 0.000 1.223 135 W CB 1.224 30.710 29.460 0.042 0.000 1.383 135 W HN -0.143 nan 8.180 nan 0.000 0.524 136 K N 2.376 123.003 120.400 0.377 0.000 2.345 136 K HA 0.250 4.546 4.320 -0.040 0.000 0.255 136 K C -0.613 176.173 176.600 0.311 0.000 0.934 136 K CA -0.633 55.821 56.287 0.279 0.000 0.801 136 K CB 1.568 34.154 32.500 0.144 0.000 1.137 136 K HN 0.571 nan 8.250 nan 0.000 0.424 137 E N 3.431 123.757 120.200 0.210 0.000 2.299 137 E HA 0.034 4.360 4.350 -0.040 0.000 0.272 137 E C 0.494 177.080 176.600 -0.023 0.000 1.043 137 E CA -0.257 56.087 56.400 -0.092 0.000 0.895 137 E CB 0.771 30.369 29.700 -0.171 0.000 1.011 137 E HN 0.522 nan 8.360 nan 0.000 0.432 138 V N 2.917 122.820 119.914 -0.018 0.000 3.578 138 V HA 0.399 4.495 4.120 -0.040 0.000 0.290 138 V C -0.189 176.001 176.094 0.159 0.000 1.376 138 V CA -0.232 62.106 62.300 0.063 0.000 1.083 138 V CB -0.266 31.598 31.823 0.069 0.000 0.911 138 V HN 0.492 nan 8.190 nan 0.000 0.433 139 F N -0.375 119.521 119.950 -0.091 0.000 2.669 139 F HA 0.739 5.241 4.527 -0.041 0.000 0.315 139 F C -1.585 174.160 175.800 -0.091 0.000 1.109 139 F CA -0.814 57.153 58.000 -0.055 0.000 1.028 139 F CB 1.877 40.873 39.000 -0.008 0.000 1.287 139 F HN -0.116 nan 8.300 nan 0.000 0.452 140 V N 5.342 124.699 119.914 -0.929 0.000 2.932 140 V HA 0.759 4.854 4.120 -0.040 0.000 0.307 140 V C -1.823 173.707 176.094 -0.940 0.000 1.147 140 V CA -0.056 61.752 62.300 -0.820 0.000 0.951 140 V CB 2.020 33.560 31.823 -0.471 0.000 1.031 140 V HN 0.958 nan 8.190 nan 0.000 0.426 141 E N 4.398 124.231 120.200 -0.612 0.000 2.363 141 E HA 0.365 4.691 4.350 -0.040 0.000 0.281 141 E C -1.547 174.896 176.600 -0.262 0.000 0.953 141 E CA -0.841 55.356 56.400 -0.338 0.000 0.778 141 E CB 2.020 31.577 29.700 -0.238 0.000 1.220 141 E HN 0.750 nan 8.360 nan 0.000 0.431 142 K N 2.160 122.328 120.400 -0.386 0.000 2.412 142 K HA 0.301 4.597 4.320 -0.040 0.000 0.281 142 K C 0.134 176.282 176.600 -0.754 0.000 1.027 142 K CA 0.290 56.008 56.287 -0.947 0.000 0.989 142 K CB 0.627 32.653 32.500 -0.790 0.000 0.935 142 K HN 0.571 nan 8.250 nan 0.000 0.475 143 G N 2.948 111.024 108.800 -1.207 0.000 2.539 143 G HA2 0.192 4.128 3.960 -0.040 0.000 0.258 143 G HA3 0.192 4.128 3.960 -0.040 0.000 0.258 143 G C -0.874 173.467 174.900 -0.931 0.000 1.202 143 G CA -0.739 43.601 45.100 -1.267 0.000 0.851 143 G HN 0.617 nan 8.290 nan 0.000 0.556 144 L N 0.881 121.854 121.223 -0.415 0.000 2.418 144 L HA 0.395 4.711 4.340 -0.040 0.000 0.274 144 L C 0.372 177.168 176.870 -0.123 0.000 1.135 144 L CA 0.246 54.975 54.840 -0.184 0.000 0.870 144 L CB 0.527 42.591 42.059 0.008 0.000 1.154 144 L HN 0.318 nan 8.230 nan 0.000 0.462 145 T N 5.367 119.827 114.554 -0.156 0.000 2.756 145 T HA 0.624 4.949 4.350 -0.040 0.000 0.290 145 T C -0.766 173.911 174.700 -0.039 0.000 0.985 145 T CA -0.375 61.690 62.100 -0.059 0.000 0.955 145 T CB 0.825 69.626 68.868 -0.112 0.000 0.930 145 T HN 0.834 nan 8.240 nan 0.000 0.451 146 D N 1.078 121.472 120.400 -0.009 0.000 2.946 146 D HA 0.154 4.770 4.640 -0.040 0.000 0.337 146 D C 1.133 177.419 176.300 -0.023 0.000 1.332 146 D CA -0.722 53.268 54.000 -0.017 0.000 0.935 146 D CB 0.211 41.008 40.800 -0.005 0.000 1.440 146 D HN 0.336 nan 8.370 nan 0.000 0.540 147 E N 0.346 120.534 120.200 -0.020 0.000 2.130 147 E HA -0.215 4.111 4.350 -0.040 0.000 0.196 147 E C 0.978 177.565 176.600 -0.021 0.000 0.998 147 E CA 1.098 57.483 56.400 -0.025 0.000 0.806 147 E CB -0.334 29.357 29.700 -0.015 0.000 0.738 147 E HN 0.377 nan 8.360 nan 0.000 0.459 148 K N 0.556 120.956 120.400 -0.001 0.000 2.361 148 K HA 0.124 4.420 4.320 -0.040 0.000 0.196 148 K C 0.352 176.966 176.600 0.023 0.000 1.039 148 K CA 0.132 56.427 56.287 0.013 0.000 1.001 148 K CB 0.258 32.775 32.500 0.029 0.000 0.795 148 K HN 0.130 nan 8.250 nan 0.000 0.495 149 N N 1.962 120.675 118.700 0.023 0.000 2.762 149 N HA 0.129 4.845 4.740 -0.040 0.000 0.252 149 N C -2.490 173.018 175.510 -0.003 0.000 1.269 149 N CA -0.972 52.113 53.050 0.059 0.000 0.799 149 N CB 1.821 40.405 38.487 0.162 0.000 1.173 149 N HN -0.068 nan 8.380 nan 0.000 0.516 150 P HA 0.128 nan 4.420 nan 0.000 0.256 150 P C -0.824 176.119 177.300 -0.595 0.000 1.384 150 P CA 0.259 63.128 63.100 -0.384 0.000 0.879 150 P CB -0.083 31.327 31.700 -0.482 0.000 1.403 151 Y N -1.515 118.820 120.300 0.059 0.000 2.598 151 Y HA 0.461 4.987 4.550 -0.040 0.000 0.340 151 Y C 0.971 176.950 175.900 0.133 0.000 1.038 151 Y CA -0.992 57.147 58.100 0.066 0.000 1.100 151 Y CB 0.719 39.195 38.460 0.028 0.000 1.281 151 Y HN -0.422 nan 8.280 nan 0.000 0.488 152 T N 2.847 117.539 114.554 0.230 0.000 2.817 152 T HA 0.477 4.803 4.350 -0.040 0.000 0.293 152 T C -1.303 173.399 174.700 0.003 0.000 0.964 152 T CA -0.332 61.766 62.100 -0.003 0.000 1.085 152 T CB -0.318 68.528 68.868 -0.037 0.000 0.921 152 T HN 0.546 nan 8.240 nan 0.000 0.502 153 Y N 0.540 120.596 120.300 -0.407 0.000 2.592 153 Y HA 0.693 5.222 4.550 -0.035 0.000 0.334 153 Y C -2.108 173.437 175.900 -0.591 0.000 1.136 153 Y CA -1.787 56.080 58.100 -0.389 0.000 1.042 153 Y CB 1.034 39.286 38.460 -0.347 0.000 1.325 153 Y HN 0.460 nan 8.280 nan 0.000 0.457 154 Y N 0.885 120.990 120.300 -0.325 0.000 2.462 154 Y HA 0.529 5.055 4.550 -0.041 0.000 0.346 154 Y C -1.149 174.529 175.900 -0.368 0.000 0.976 154 Y CA -1.534 56.305 58.100 -0.435 0.000 1.044 154 Y CB 1.797 40.082 38.460 -0.292 0.000 1.230 154 Y HN 0.625 nan 8.280 nan 0.000 0.455 155 Y N 2.892 123.095 120.300 -0.161 0.000 2.316 155 Y HA 0.376 4.902 4.550 -0.041 0.000 0.331 155 Y C 0.228 175.993 175.900 -0.225 0.000 1.083 155 Y CA -0.219 57.796 58.100 -0.141 0.000 1.206 155 Y CB 0.630 38.910 38.460 -0.300 0.000 1.195 155 Y HN 0.470 nan 8.280 nan 0.000 0.497 156 H N 2.039 121.241 119.070 0.220 0.000 2.637 156 H HA 0.592 5.123 4.556 -0.041 0.000 0.363 156 H C -1.256 174.128 175.328 0.093 0.000 1.131 156 H CA -0.908 55.173 56.048 0.055 0.000 1.183 156 H CB 2.321 32.099 29.762 0.026 0.000 1.637 156 H HN 0.362 nan 8.280 nan 0.000 0.531 157 V N 3.519 123.450 119.914 0.028 0.000 2.531 157 V HA 0.282 4.378 4.120 -0.040 0.000 0.301 157 V C -1.092 174.873 176.094 -0.216 0.000 1.034 157 V CA -0.842 61.434 62.300 -0.040 0.000 0.865 157 V CB 1.249 33.038 31.823 -0.056 0.000 0.995 157 V HN 0.601 nan 8.190 nan 0.000 0.424 158 Y N 1.640 122.010 120.300 0.116 0.000 2.446 158 Y HA 0.630 5.155 4.550 -0.041 0.000 0.345 158 Y C 0.294 176.411 175.900 0.361 0.000 0.984 158 Y CA -0.714 57.531 58.100 0.241 0.000 1.058 158 Y CB 2.054 40.652 38.460 0.229 0.000 1.220 158 Y HN 0.575 nan 8.280 nan 0.000 0.455 159 E N 1.900 122.380 120.200 0.467 0.000 2.199 159 E HA 0.280 4.606 4.350 -0.040 0.000 0.269 159 E C -1.154 175.454 176.600 0.013 0.000 0.899 159 E CA -1.240 55.313 56.400 0.254 0.000 0.772 159 E CB 2.114 31.872 29.700 0.096 0.000 1.155 159 E HN 0.394 nan 8.360 nan 0.000 0.408 160 K N 2.329 122.411 120.400 -0.529 0.000 2.322 160 K HA 0.010 4.306 4.320 -0.040 0.000 0.283 160 K C 0.807 177.144 176.600 -0.438 0.000 1.042 160 K CA -0.120 55.569 56.287 -0.997 0.000 0.958 160 K CB 0.658 32.405 32.500 -1.255 0.000 0.984 160 K HN 0.416 nan 8.250 nan 0.000 0.473 161 Q N 1.566 121.154 119.800 -0.354 0.000 2.062 161 Q HA -0.107 4.209 4.340 -0.040 0.000 0.196 161 Q C 0.695 176.589 176.000 -0.177 0.000 0.967 161 Q CA 1.330 57.020 55.803 -0.187 0.000 0.832 161 Q CB -0.146 28.522 28.738 -0.116 0.000 0.899 161 Q HN 0.597 nan 8.270 nan 0.000 0.442 162 Q N 0.000 119.674 119.800 -0.210 0.000 2.315 162 Q HA 0.000 4.316 4.340 -0.040 0.000 0.214 162 Q CA 0.000 55.701 55.803 -0.170 0.000 1.022 162 Q CB 0.000 28.657 28.738 -0.134 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481