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 2ii7_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLSIGRTCWA IAEGYIPPXX XXXXXXXXSH ETVCILNAGD EDAHVEITIY DATA SEQUENCE YSDKEPVGPY RLTVPARRTK HVRFNDLNDP APIPHDTDFA SVIQSNVPIV DATA SEQUENCE VQHTRLDSRQ AENALLSTIA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 L N 4.060 125.289 121.223 0.009 0.000 2.492 2 L HA 0.563 4.903 4.340 0.000 0.000 0.258 2 L C -0.429 176.452 176.870 0.019 0.000 1.028 2 L CA 0.070 54.919 54.840 0.014 0.000 0.900 2 L CB 1.072 43.139 42.059 0.014 0.000 1.191 2 L HN 0.701 nan 8.230 nan 0.000 0.459 3 S N 3.595 119.307 115.700 0.020 0.000 3.036 3 S HA 0.623 5.093 4.470 0.000 0.000 0.301 3 S C -0.010 174.612 174.600 0.038 0.000 1.205 3 S CA -0.493 57.722 58.200 0.026 0.000 0.999 3 S CB -0.021 63.191 63.200 0.021 0.000 1.337 3 S HN 0.411 nan 8.310 nan 0.000 0.515 4 I N 2.057 122.657 120.570 0.050 0.000 2.693 4 I HA 0.801 4.971 4.170 0.000 0.000 0.303 4 I C 0.932 177.117 176.117 0.114 0.000 1.025 4 I CA -0.502 60.839 61.300 0.068 0.000 1.086 4 I CB 1.600 39.636 38.000 0.059 0.000 1.268 4 I HN 0.845 nan 8.210 nan 0.000 0.440 5 G N 3.883 112.778 108.800 0.159 0.000 2.587 5 G HA2 -0.097 3.863 3.960 0.000 0.000 0.212 5 G HA3 -0.097 3.863 3.960 0.000 0.000 0.212 5 G C -0.838 174.194 174.900 0.221 0.000 1.327 5 G CA -0.443 44.841 45.100 0.306 0.000 0.898 5 G HN 0.941 nan 8.290 nan 0.000 0.551 6 R N -2.208 118.486 120.500 0.323 0.000 2.869 6 R HA 0.753 5.093 4.340 0.000 0.000 0.263 6 R C 0.892 177.311 176.300 0.198 0.000 1.066 6 R CA 0.039 56.184 56.100 0.074 0.000 0.960 6 R CB 0.863 30.996 30.300 -0.278 0.000 1.221 6 R HN 1.132 nan 8.270 nan 0.000 0.474 7 T N -3.300 111.292 114.554 0.063 0.000 3.129 7 T HA 0.148 4.498 4.350 0.000 0.000 0.251 7 T C 0.531 175.300 174.700 0.115 0.000 1.117 7 T CA -0.209 61.957 62.100 0.111 0.000 1.034 7 T CB -0.551 68.352 68.868 0.059 0.000 0.968 7 T HN 0.487 nan 8.240 nan 0.000 0.526 8 C N 0.772 120.063 119.300 -0.015 0.000 2.701 8 C HA 0.751 5.211 4.460 0.000 0.000 0.336 8 C C -2.144 172.705 174.990 -0.236 0.000 1.123 8 C CA -1.211 57.806 59.018 -0.002 0.000 1.326 8 C CB 0.226 27.941 27.740 -0.041 0.000 1.833 8 C HN 0.620 nan 8.230 nan 0.000 0.473 9 W N 3.304 124.615 121.300 0.020 0.000 3.083 9 W HA 0.736 5.396 4.660 0.000 0.000 0.333 9 W C -0.354 176.169 176.519 0.008 0.000 1.217 9 W CA -0.206 57.145 57.345 0.010 0.000 1.170 9 W CB 1.838 31.307 29.460 0.015 0.000 1.437 9 W HN 0.965 nan 8.180 nan 0.000 0.557 10 A N 2.134 125.082 122.820 0.214 0.000 2.486 10 A HA 0.889 5.209 4.320 0.000 0.000 0.300 10 A C -1.627 175.993 177.584 0.060 0.000 1.048 10 A CA -0.732 51.361 52.037 0.092 0.000 0.696 10 A CB 1.008 20.004 19.000 -0.007 0.000 1.278 10 A HN 0.585 nan 8.150 nan 0.000 0.405 11 I N 2.486 123.053 120.570 -0.004 0.000 2.420 11 I HA 0.355 4.525 4.170 0.000 0.000 0.282 11 I C 1.173 177.182 176.117 -0.180 0.000 1.019 11 I CA -0.565 60.669 61.300 -0.109 0.000 1.130 11 I CB 1.899 39.789 38.000 -0.182 0.000 1.262 11 I HN 0.807 nan 8.210 nan 0.000 0.454 12 A N 4.390 127.111 122.820 -0.164 0.000 2.015 12 A HA -0.090 4.230 4.320 0.000 0.000 0.219 12 A C 1.067 178.513 177.584 -0.229 0.000 1.163 12 A CA 1.258 53.193 52.037 -0.169 0.000 0.646 12 A CB -0.126 18.802 19.000 -0.119 0.000 0.806 12 A HN 0.702 nan 8.150 nan 0.000 0.448 13 E N -0.876 119.154 120.200 -0.283 0.000 2.250 13 E HA 0.546 4.896 4.350 0.000 0.000 0.269 13 E C -0.240 176.006 176.600 -0.591 0.000 1.018 13 E CA 0.183 56.388 56.400 -0.325 0.000 0.873 13 E CB 1.321 30.911 29.700 -0.183 0.000 1.134 13 E HN 0.422 nan 8.360 nan 0.000 0.403 14 G N 2.131 110.504 108.800 -0.711 0.000 2.524 14 G HA2 0.410 4.370 3.960 0.000 0.000 0.306 14 G HA3 0.410 4.370 3.960 0.000 0.000 0.306 14 G C -2.284 172.046 174.900 -0.951 0.000 1.420 14 G CA -0.610 43.584 45.100 -1.509 0.000 1.086 14 G HN 0.392 nan 8.290 nan 0.000 0.591 15 Y N 2.488 122.555 120.300 -0.388 0.000 2.376 15 Y HA 0.614 5.164 4.550 -0.000 0.000 0.321 15 Y C -1.364 174.641 175.900 0.175 0.000 1.189 15 Y CA -1.156 56.985 58.100 0.068 0.000 1.069 15 Y CB 1.356 39.810 38.460 -0.011 0.000 1.292 15 Y HN 0.600 nan 8.280 nan 0.000 0.430 16 I N 8.251 128.564 120.570 -0.427 0.000 2.378 16 I HA 0.448 4.618 4.170 0.000 0.000 0.291 16 I C -2.496 173.198 176.117 -0.706 0.000 0.992 16 I CA -2.253 58.777 61.300 -0.449 0.000 1.154 16 I CB 1.959 39.681 38.000 -0.463 0.000 1.315 16 I HN 0.429 nan 8.210 nan 0.000 0.448 17 P HA 0.257 nan 4.420 nan 0.000 0.275 17 P C -2.298 174.943 177.300 -0.099 0.000 1.227 17 P CA -0.870 62.122 63.100 -0.180 0.000 0.781 17 P CB -0.023 31.661 31.700 -0.025 0.000 0.906 30 H N -0.069 119.007 119.070 0.009 0.000 4.489 30 H HA -0.043 4.513 4.556 -0.000 0.000 0.348 30 H C -0.800 174.544 175.328 0.028 0.000 0.807 30 H CA 0.090 56.150 56.048 0.020 0.000 0.974 30 H CB -0.603 29.170 29.762 0.018 0.000 1.238 30 H HN 0.553 nan 8.280 nan 0.000 0.345 31 E N 3.196 123.513 120.200 0.196 0.000 2.311 31 E HA 0.091 4.441 4.350 0.000 0.000 0.247 31 E C -0.066 176.691 176.600 0.261 0.000 1.215 31 E CA 0.681 57.242 56.400 0.268 0.000 0.957 31 E CB 0.243 30.177 29.700 0.390 0.000 1.020 31 E HN 0.344 nan 8.360 nan 0.000 0.461 32 T N 0.886 115.499 114.554 0.099 0.000 2.907 32 T HA 0.424 4.774 4.350 0.000 0.000 0.292 32 T C -0.291 174.351 174.700 -0.098 0.000 1.043 32 T CA -0.621 61.454 62.100 -0.041 0.000 1.003 32 T CB 2.009 70.854 68.868 -0.038 0.000 1.084 32 T HN 0.027 nan 8.240 nan 0.000 0.483 33 V N 1.751 121.511 119.914 -0.257 0.000 2.304 33 V HA 0.270 4.390 4.120 0.000 0.000 0.278 33 V C -0.095 175.841 176.094 -0.264 0.000 1.018 33 V CA -0.892 61.275 62.300 -0.223 0.000 0.814 33 V CB 0.589 32.207 31.823 -0.342 0.000 1.021 33 V HN 1.078 nan 8.190 nan 0.000 0.440 34 C N 6.732 125.841 119.300 -0.318 0.000 2.435 34 C HA 0.611 5.071 4.460 0.000 0.000 0.375 34 C C 0.342 175.146 174.990 -0.311 0.000 1.281 34 C CA -0.580 58.163 59.018 -0.458 0.000 1.963 34 C CB -0.724 26.610 27.740 -0.678 0.000 2.490 34 C HN 0.673 nan 8.230 nan 0.000 0.557 35 I N 3.791 124.229 120.570 -0.221 0.000 2.569 35 I HA 0.552 4.722 4.170 0.000 0.000 0.296 35 I C -0.568 175.479 176.117 -0.115 0.000 1.028 35 I CA -0.634 60.551 61.300 -0.192 0.000 1.082 35 I CB 1.678 39.588 38.000 -0.150 0.000 1.264 35 I HN 0.401 nan 8.210 nan 0.000 0.429 36 L N 5.655 126.804 121.223 -0.124 0.000 2.386 36 L HA 0.518 4.858 4.340 0.000 0.000 0.271 36 L C -0.951 175.893 176.870 -0.044 0.000 0.993 36 L CA -0.076 54.727 54.840 -0.063 0.000 0.819 36 L CB 1.814 43.839 42.059 -0.057 0.000 1.294 36 L HN 0.687 nan 8.230 nan 0.000 0.414 37 N N 3.674 122.363 118.700 -0.019 0.000 2.664 37 N HA 0.451 5.191 4.740 0.000 0.000 0.257 37 N C -0.154 175.355 175.510 -0.002 0.000 1.108 37 N CA 0.116 53.161 53.050 -0.008 0.000 0.822 37 N CB 1.545 40.027 38.487 -0.008 0.000 1.199 37 N HN 0.855 nan 8.380 nan 0.000 0.529 38 A N 2.174 124.996 122.820 0.004 0.000 2.278 38 A HA 0.271 4.591 4.320 0.000 0.000 0.212 38 A C 1.040 178.628 177.584 0.006 0.000 1.213 38 A CA -0.009 52.031 52.037 0.006 0.000 0.840 38 A CB -0.117 18.889 19.000 0.010 0.000 0.866 38 A HN 0.592 nan 8.150 nan 0.000 0.489 39 G N -1.343 107.460 108.800 0.005 0.000 2.580 39 G HA2 0.370 4.330 3.960 0.000 0.000 0.278 39 G HA3 0.370 4.330 3.960 0.000 0.000 0.278 39 G C -0.127 174.771 174.900 -0.004 0.000 1.212 39 G CA -0.219 44.882 45.100 0.002 0.000 0.939 39 G HN 0.137 nan 8.290 nan 0.000 0.513 40 D N -1.116 119.281 120.400 -0.005 0.000 2.339 40 D HA 0.061 4.701 4.640 0.000 0.000 0.217 40 D C 0.557 176.848 176.300 -0.014 0.000 1.050 40 D CA 0.496 54.492 54.000 -0.007 0.000 0.856 40 D CB 0.744 41.542 40.800 -0.004 0.000 0.922 40 D HN 0.556 nan 8.370 nan 0.000 0.518 41 E N 1.120 121.305 120.200 -0.025 0.000 2.199 41 E HA 0.155 4.505 4.350 0.000 0.000 0.269 41 E C -0.970 175.587 176.600 -0.071 0.000 0.899 41 E CA -0.794 55.578 56.400 -0.046 0.000 0.772 41 E CB 1.423 31.089 29.700 -0.056 0.000 1.155 41 E HN -0.268 nan 8.360 nan 0.000 0.408 42 D N 1.916 122.262 120.400 -0.089 0.000 2.443 42 D HA 0.182 4.822 4.640 0.000 0.000 0.239 42 D C -0.713 175.453 176.300 -0.223 0.000 1.136 42 D CA 0.384 54.324 54.000 -0.100 0.000 0.879 42 D CB 1.166 41.942 40.800 -0.039 0.000 1.195 42 D HN 0.451 nan 8.370 nan 0.000 0.443 43 A N 2.906 125.656 122.820 -0.117 0.000 2.249 43 A HA 0.286 4.606 4.320 0.000 0.000 0.314 43 A C -0.609 176.982 177.584 0.011 0.000 1.290 43 A CA -0.566 51.411 52.037 -0.100 0.000 0.893 43 A CB 0.078 19.066 19.000 -0.020 0.000 1.165 43 A HN 0.638 nan 8.150 nan 0.000 0.530 44 H N 2.103 121.194 119.070 0.034 0.000 2.908 44 H HA 0.343 4.899 4.556 0.000 0.000 0.269 44 H C -0.342 175.014 175.328 0.047 0.000 1.303 44 H CA -0.671 55.398 56.048 0.036 0.000 1.341 44 H CB 0.658 30.440 29.762 0.034 0.000 1.519 44 H HN 0.404 nan 8.280 nan 0.000 0.505 45 V N 3.614 123.624 119.914 0.160 0.000 2.649 45 V HA 0.074 4.194 4.120 0.000 0.000 0.292 45 V C 0.397 176.565 176.094 0.123 0.000 1.055 45 V CA -0.212 62.160 62.300 0.120 0.000 1.023 45 V CB 1.374 33.246 31.823 0.081 0.000 0.992 45 V HN 0.806 nan 8.190 nan 0.000 0.480 46 E N 4.449 124.726 120.200 0.129 0.000 2.244 46 E HA 0.502 4.852 4.350 0.000 0.000 0.260 46 E C -1.230 175.467 176.600 0.162 0.000 0.884 46 E CA -0.409 56.074 56.400 0.140 0.000 0.777 46 E CB 2.287 32.061 29.700 0.123 0.000 1.197 46 E HN 0.526 nan 8.360 nan 0.000 0.416 47 I N 2.030 122.716 120.570 0.194 0.000 2.392 47 I HA 0.317 4.487 4.170 0.000 0.000 0.295 47 I C -0.064 176.201 176.117 0.246 0.000 0.985 47 I CA -0.426 60.991 61.300 0.195 0.000 1.221 47 I CB 1.882 39.962 38.000 0.135 0.000 1.366 47 I HN 0.315 nan 8.210 nan 0.000 0.467 48 T N 6.262 120.943 114.554 0.212 0.000 2.824 48 T HA 0.522 4.872 4.350 0.000 0.000 0.282 48 T C -0.270 174.493 174.700 0.105 0.000 0.993 48 T CA -0.431 61.765 62.100 0.159 0.000 0.967 48 T CB 1.460 70.397 68.868 0.114 0.000 0.960 48 T HN 0.161 nan 8.240 nan 0.000 0.441 49 I N 3.388 123.941 120.570 -0.028 0.000 2.359 49 I HA 0.414 4.584 4.170 0.000 0.000 0.294 49 I C -0.626 175.289 176.117 -0.337 0.000 0.987 49 I CA -0.901 60.316 61.300 -0.138 0.000 1.225 49 I CB 0.868 38.681 38.000 -0.312 0.000 1.366 49 I HN 0.616 nan 8.210 nan 0.000 0.466 50 Y N 5.399 125.521 120.300 -0.296 0.000 2.487 50 Y HA 0.559 5.109 4.550 -0.000 0.000 0.337 50 Y C -0.343 175.291 175.900 -0.443 0.000 1.076 50 Y CA -0.437 57.520 58.100 -0.238 0.000 1.115 50 Y CB 1.600 40.014 38.460 -0.077 0.000 1.235 50 Y HN 0.343 nan 8.280 nan 0.000 0.468 51 Y N -1.242 119.193 120.300 0.226 0.000 2.662 51 Y HA 0.277 4.827 4.550 0.000 0.000 0.335 51 Y C 1.044 177.025 175.900 0.135 0.000 1.066 51 Y CA -0.882 57.317 58.100 0.165 0.000 1.116 51 Y CB 1.781 40.305 38.460 0.108 0.000 1.308 51 Y HN 0.532 nan 8.280 nan 0.000 0.502 52 S N -1.694 114.180 115.700 0.291 0.000 2.528 52 S HA -0.028 4.442 4.470 0.000 0.000 0.219 52 S C 0.252 174.935 174.600 0.139 0.000 0.985 52 S CA 1.135 59.437 58.200 0.171 0.000 0.914 52 S CB -0.275 63.004 63.200 0.132 0.000 0.776 52 S HN 0.797 nan 8.310 nan 0.000 0.526 53 D N 0.440 120.930 120.400 0.151 0.000 2.399 53 D HA 0.155 4.795 4.640 0.000 0.000 0.269 53 D C 0.340 176.689 176.300 0.082 0.000 1.105 53 D CA -0.133 53.922 54.000 0.093 0.000 0.844 53 D CB -0.083 40.753 40.800 0.060 0.000 1.372 53 D HN 0.551 nan 8.370 nan 0.000 0.517 54 K N 0.010 120.475 120.400 0.109 0.000 2.306 54 K HA 0.496 4.816 4.320 0.000 0.000 0.236 54 K C -0.120 176.565 176.600 0.142 0.000 1.013 54 K CA -0.924 55.409 56.287 0.077 0.000 0.857 54 K CB 1.702 34.191 32.500 -0.019 0.000 1.214 54 K HN -0.285 nan 8.250 nan 0.000 0.449 55 E N 1.205 121.462 120.200 0.095 0.000 2.409 55 E HA 0.134 4.484 4.350 0.000 0.000 0.257 55 E C -2.139 174.523 176.600 0.103 0.000 1.150 55 E CA -1.559 54.894 56.400 0.087 0.000 0.942 55 E CB 0.040 29.767 29.700 0.045 0.000 0.979 55 E HN 0.408 nan 8.360 nan 0.000 0.447 56 P HA 0.009 nan 4.420 nan 0.000 0.268 56 P C -0.724 176.547 177.300 -0.048 0.000 1.205 56 P CA -0.012 62.962 63.100 -0.209 0.000 0.771 56 P CB 0.475 31.825 31.700 -0.585 0.000 0.858 57 V N 3.959 123.901 119.914 0.047 0.000 2.385 57 V HA 0.324 4.444 4.120 0.000 0.000 0.269 57 V C 1.372 177.526 176.094 0.099 0.000 1.043 57 V CA -0.183 62.198 62.300 0.135 0.000 0.906 57 V CB 0.235 32.252 31.823 0.324 0.000 0.995 57 V HN 0.881 nan 8.190 nan 0.000 0.467 58 G N 7.277 116.073 108.800 -0.007 0.000 4.033 58 G HA2 -0.092 3.869 3.960 0.000 0.000 0.339 58 G HA3 -0.092 3.869 3.960 0.000 0.000 0.339 58 G C -2.486 172.405 174.900 -0.015 0.000 1.323 58 G CA -0.547 44.525 45.100 -0.047 0.000 0.920 58 G HN 0.633 nan 8.290 nan 0.000 0.641 59 P HA 0.137 nan 4.420 nan 0.000 0.265 59 P C -0.866 176.448 177.300 0.023 0.000 1.222 59 P CA 0.234 63.371 63.100 0.062 0.000 0.767 59 P CB 0.131 31.852 31.700 0.034 0.000 0.801 60 Y N 3.274 123.597 120.300 0.038 0.000 2.477 60 Y HA 0.265 4.815 4.550 0.000 0.000 0.349 60 Y C 1.410 177.332 175.900 0.036 0.000 0.977 60 Y CA -0.111 58.012 58.100 0.038 0.000 1.214 60 Y CB 0.471 38.964 38.460 0.055 0.000 1.124 60 Y HN 0.139 nan 8.280 nan 0.000 0.521 61 R N 3.812 124.381 120.500 0.115 0.000 2.582 61 R HA 0.704 5.044 4.340 0.000 0.000 0.271 61 R C -0.829 175.521 176.300 0.083 0.000 1.078 61 R CA -0.648 55.501 56.100 0.082 0.000 1.127 61 R CB 1.105 31.420 30.300 0.025 0.000 1.038 61 R HN 0.748 nan 8.270 nan 0.000 0.500 62 L N -0.587 120.680 121.223 0.073 0.000 2.866 62 L HA 0.382 4.722 4.340 0.000 0.000 0.262 62 L C -1.690 175.227 176.870 0.078 0.000 0.986 62 L CA -0.495 54.384 54.840 0.064 0.000 0.925 62 L CB 2.776 44.873 42.059 0.063 0.000 1.484 62 L HN 0.567 nan 8.230 nan 0.000 0.414 63 T N 1.988 116.586 114.554 0.074 0.000 2.876 63 T HA 0.644 4.994 4.350 0.000 0.000 0.289 63 T C -1.177 173.565 174.700 0.070 0.000 1.014 63 T CA -0.385 61.782 62.100 0.111 0.000 0.986 63 T CB 2.097 71.050 68.868 0.143 0.000 1.021 63 T HN 0.377 nan 8.240 nan 0.000 0.458 64 V N 5.201 125.152 119.914 0.062 0.000 2.376 64 V HA 0.369 4.489 4.120 0.000 0.000 0.287 64 V C -2.366 173.741 176.094 0.023 0.000 1.015 64 V CA -2.159 60.158 62.300 0.029 0.000 0.834 64 V CB 1.276 33.105 31.823 0.010 0.000 1.001 64 V HN 0.676 nan 8.190 nan 0.000 0.428 65 P HA 0.177 nan 4.420 nan 0.000 0.270 65 P C -0.060 177.241 177.300 0.002 0.000 1.223 65 P CA -0.047 63.062 63.100 0.015 0.000 0.785 65 P CB 0.537 32.246 31.700 0.016 0.000 0.923 66 A N 3.005 125.823 122.820 -0.003 0.000 2.565 66 A HA -0.034 4.286 4.320 0.000 0.000 0.237 66 A C 0.562 178.145 177.584 -0.003 0.000 1.053 66 A CA 0.196 52.228 52.037 -0.007 0.000 0.755 66 A CB -0.952 18.043 19.000 -0.007 0.000 0.980 66 A HN 0.661 nan 8.150 nan 0.000 0.506 67 R N 0.114 120.613 120.500 -0.002 0.000 3.264 67 R HA -0.160 4.180 4.340 0.000 0.000 0.251 67 R C -0.278 176.021 176.300 -0.000 0.000 0.971 67 R CA 1.079 57.178 56.100 -0.001 0.000 0.658 67 R CB -1.258 29.042 30.300 -0.000 0.000 1.095 67 R HN 0.764 nan 8.270 nan 0.000 0.443 68 R N -1.130 119.370 120.500 -0.000 0.000 2.781 68 R HA 0.491 4.831 4.340 0.000 0.000 0.269 68 R C -0.267 176.035 176.300 0.004 0.000 1.025 68 R CA -0.672 55.429 56.100 0.001 0.000 0.914 68 R CB 1.925 32.226 30.300 0.002 0.000 1.236 68 R HN 0.092 nan 8.270 nan 0.000 0.465 69 T N -0.180 114.382 114.554 0.013 0.000 2.926 69 T HA 0.623 4.973 4.350 0.000 0.000 0.289 69 T C -1.390 173.343 174.700 0.055 0.000 1.054 69 T CA -0.644 61.477 62.100 0.034 0.000 1.015 69 T CB 1.419 70.329 68.868 0.070 0.000 1.167 69 T HN 0.519 nan 8.240 nan 0.000 0.526 70 K N 2.176 122.636 120.400 0.099 0.000 2.616 70 K HA 0.330 4.650 4.320 0.000 0.000 0.255 70 K C -1.821 174.883 176.600 0.174 0.000 0.995 70 K CA -0.628 55.724 56.287 0.108 0.000 0.860 70 K CB 0.572 33.089 32.500 0.029 0.000 1.264 70 K HN 0.690 nan 8.250 nan 0.000 0.451 71 H N 1.459 120.484 119.070 -0.075 0.000 2.620 71 H HA 0.306 4.862 4.556 -0.000 0.000 0.313 71 H C -0.642 174.623 175.328 -0.106 0.000 1.075 71 H CA -0.424 55.570 56.048 -0.091 0.000 1.397 71 H CB 1.381 31.098 29.762 -0.075 0.000 1.446 71 H HN 0.133 nan 8.280 nan 0.000 0.493 72 V N 5.283 125.158 119.914 -0.064 0.000 2.350 72 V HA 0.312 4.432 4.120 0.000 0.000 0.285 72 V C 0.330 176.302 176.094 -0.203 0.000 1.014 72 V CA -0.864 61.358 62.300 -0.131 0.000 0.831 72 V CB 0.944 32.652 31.823 -0.191 0.000 1.000 72 V HN 0.697 nan 8.190 nan 0.000 0.433 73 R N 3.162 123.593 120.500 -0.114 0.000 2.347 73 R HA 0.302 4.642 4.340 0.000 0.000 0.304 73 R C 0.494 176.758 176.300 -0.059 0.000 1.072 73 R CA -0.241 55.820 56.100 -0.065 0.000 0.980 73 R CB 0.541 30.827 30.300 -0.024 0.000 0.986 73 R HN 0.602 nan 8.270 nan 0.000 0.448 74 F N 1.458 121.440 119.950 0.053 0.000 2.171 74 F HA -0.266 4.261 4.527 -0.000 0.000 0.300 74 F C 2.364 178.150 175.800 -0.023 0.000 1.090 74 F CA 1.409 59.423 58.000 0.023 0.000 1.293 74 F CB -0.298 38.787 39.000 0.141 0.000 1.013 74 F HN 0.627 nan 8.300 nan 0.000 0.486 75 N N 0.763 119.574 118.700 0.184 0.000 2.192 75 N HA -0.199 4.541 4.740 0.000 0.000 0.188 75 N C 1.047 176.625 175.510 0.112 0.000 1.013 75 N CA 1.786 54.908 53.050 0.119 0.000 0.863 75 N CB -0.337 38.196 38.487 0.076 0.000 0.990 75 N HN 0.220 nan 8.380 nan 0.000 0.430 76 D N -0.078 120.366 120.400 0.073 0.000 2.348 76 D HA 0.011 4.651 4.640 0.000 0.000 0.216 76 D C 0.025 176.369 176.300 0.073 0.000 0.970 76 D CA 0.068 54.100 54.000 0.054 0.000 0.889 76 D CB -0.013 40.797 40.800 0.017 0.000 0.912 76 D HN 0.164 nan 8.370 nan 0.000 0.524 77 L N 1.337 122.613 121.223 0.088 0.000 2.416 77 L HA 0.166 4.506 4.340 0.000 0.000 0.272 77 L C 1.042 178.034 176.870 0.204 0.000 1.161 77 L CA 0.458 55.383 54.840 0.142 0.000 0.845 77 L CB 0.676 42.748 42.059 0.022 0.000 1.119 77 L HN 0.054 nan 8.230 nan 0.000 0.464 78 N N -0.759 118.091 118.700 0.250 0.000 1.983 78 N HA 0.082 4.822 4.740 0.000 0.000 0.234 78 N C -0.735 174.840 175.510 0.107 0.000 1.339 78 N CA -0.381 52.771 53.050 0.170 0.000 0.826 78 N CB 0.199 38.740 38.487 0.090 0.000 1.156 78 N HN 0.409 nan 8.380 nan 0.000 0.468 79 D N 0.412 120.853 120.400 0.068 0.000 2.391 79 D HA 0.440 5.080 4.640 0.000 0.000 0.245 79 D C -1.927 174.119 176.300 -0.423 0.000 1.069 79 D CA -2.220 51.716 54.000 -0.106 0.000 0.831 79 D CB 2.350 43.116 40.800 -0.056 0.000 1.204 79 D HN -0.191 nan 8.370 nan 0.000 0.503 80 P HA 0.035 nan 4.420 nan 0.000 0.216 80 P C -0.589 176.598 177.300 -0.188 0.000 1.153 80 P CA 1.173 64.065 63.100 -0.346 0.000 0.858 80 P CB 0.299 31.781 31.700 -0.363 0.000 0.789 81 A N -2.852 119.883 122.820 -0.141 0.000 2.587 81 A HA 0.636 4.956 4.320 0.000 0.000 0.293 81 A C -2.987 174.709 177.584 0.186 0.000 1.087 81 A CA -1.683 50.373 52.037 0.032 0.000 0.692 81 A CB 0.575 19.588 19.000 0.022 0.000 1.291 81 A HN -0.228 nan 8.150 nan 0.000 0.407 82 P HA 0.442 nan 4.420 nan 0.000 0.274 82 P C -0.787 176.577 177.300 0.105 0.000 1.231 82 P CA -0.136 63.036 63.100 0.121 0.000 0.790 82 P CB 0.384 32.115 31.700 0.052 0.000 0.951 83 I N 4.188 124.802 120.570 0.072 0.000 2.352 83 I HA 0.220 4.390 4.170 0.000 0.000 0.290 83 I C -1.980 174.174 176.117 0.061 0.000 1.036 83 I CA -2.228 59.068 61.300 -0.008 0.000 1.336 83 I CB -0.048 37.769 38.000 -0.305 0.000 1.407 83 I HN 0.215 nan 8.210 nan 0.000 0.497 84 P HA 0.001 nan 4.420 nan 0.000 0.261 84 P C -0.403 176.983 177.300 0.143 0.000 1.183 84 P CA 0.390 63.510 63.100 0.033 0.000 0.761 84 P CB 0.110 31.784 31.700 -0.044 0.000 0.785 85 H N 1.866 120.903 119.070 -0.055 0.000 2.660 85 H HA 0.001 4.557 4.556 0.000 0.000 0.374 85 H C 0.803 176.084 175.328 -0.079 0.000 1.291 85 H CA -0.559 55.434 56.048 -0.091 0.000 1.437 85 H CB 0.409 30.124 29.762 -0.078 0.000 1.509 85 H HN 0.559 nan 8.280 nan 0.000 0.614 86 D N 0.748 121.090 120.400 -0.096 0.000 2.701 86 D HA -0.165 4.475 4.640 0.000 0.000 0.235 86 D C -1.068 175.382 176.300 0.250 0.000 1.155 86 D CA 0.764 54.784 54.000 0.034 0.000 0.649 86 D CB -0.842 40.047 40.800 0.147 0.000 1.050 86 D HN 0.531 nan 8.370 nan 0.000 0.425 87 T N 1.398 116.094 114.554 0.236 0.000 2.928 87 T HA 0.196 4.546 4.350 0.000 0.000 0.296 87 T C -0.685 174.335 174.700 0.533 0.000 1.000 87 T CA -0.860 61.452 62.100 0.353 0.000 0.989 87 T CB 1.840 70.869 68.868 0.267 0.000 1.005 87 T HN -0.077 nan 8.240 nan 0.000 0.442 88 D N 3.531 124.197 120.400 0.444 0.000 2.343 88 D HA 0.408 5.048 4.640 0.000 0.000 0.255 88 D C -0.076 176.415 176.300 0.318 0.000 1.187 88 D CA 0.208 54.401 54.000 0.320 0.000 0.875 88 D CB 0.476 41.357 40.800 0.136 0.000 1.136 88 D HN 0.448 nan 8.370 nan 0.000 0.469 89 F N 0.374 120.333 119.950 0.014 0.000 2.691 89 F HA 0.872 5.399 4.527 -0.000 0.000 0.334 89 F C -0.956 174.723 175.800 -0.203 0.000 1.107 89 F CA -1.417 56.486 58.000 -0.161 0.000 0.991 89 F CB 0.957 39.733 39.000 -0.375 0.000 1.400 89 F HN 0.264 nan 8.300 nan 0.000 0.503 90 A N 0.358 123.103 122.820 -0.125 0.000 2.566 90 A HA 0.881 5.201 4.320 0.000 0.000 0.292 90 A C -1.128 176.474 177.584 0.029 0.000 1.112 90 A CA -0.149 51.778 52.037 -0.184 0.000 0.707 90 A CB 1.296 20.217 19.000 -0.131 0.000 1.302 90 A HN 1.574 nan 8.150 nan 0.000 0.409 91 S N -0.981 114.733 115.700 0.023 0.000 2.651 91 S HA 0.831 5.301 4.470 0.000 0.000 0.279 91 S C -1.375 173.329 174.600 0.173 0.000 1.148 91 S CA -0.699 57.614 58.200 0.188 0.000 0.837 91 S CB 1.531 64.888 63.200 0.260 0.000 1.138 91 S HN 1.361 nan 8.310 nan 0.000 0.478 92 V N 1.497 121.562 119.914 0.252 0.000 2.569 92 V HA 0.488 4.608 4.120 0.000 0.000 0.301 92 V C -1.446 174.781 176.094 0.222 0.000 1.044 92 V CA -0.474 61.954 62.300 0.213 0.000 0.874 92 V CB 1.279 33.245 31.823 0.238 0.000 1.002 92 V HN 0.842 nan 8.190 nan 0.000 0.424 93 I N 4.706 125.410 120.570 0.223 0.000 2.377 93 I HA 0.554 4.724 4.170 0.000 0.000 0.293 93 I C 0.191 176.445 176.117 0.229 0.000 0.987 93 I CA 0.084 61.508 61.300 0.207 0.000 1.185 93 I CB 1.559 39.661 38.000 0.170 0.000 1.341 93 I HN 0.587 nan 8.210 nan 0.000 0.455 94 Q N 3.366 123.276 119.800 0.184 0.000 2.433 94 Q HA 0.825 5.165 4.340 0.000 0.000 0.279 94 Q C -0.984 175.105 176.000 0.149 0.000 1.105 94 Q CA -0.979 54.924 55.803 0.167 0.000 0.815 94 Q CB 2.850 31.668 28.738 0.134 0.000 1.403 94 Q HN 0.660 nan 8.270 nan 0.000 0.435 95 S N -0.168 115.614 115.700 0.136 0.000 2.570 95 S HA 0.237 4.707 4.470 0.000 0.000 0.270 95 S C -0.147 174.504 174.600 0.085 0.000 1.149 95 S CA -0.608 57.659 58.200 0.112 0.000 0.837 95 S CB 0.983 64.250 63.200 0.112 0.000 1.124 95 S HN 0.821 nan 8.310 nan 0.000 0.465 96 N N 1.312 120.048 118.700 0.060 0.000 2.354 96 N HA -0.021 4.719 4.740 0.000 0.000 0.179 96 N C 0.723 176.243 175.510 0.017 0.000 1.021 96 N CA 1.363 54.435 53.050 0.037 0.000 0.887 96 N CB -0.592 37.906 38.487 0.019 0.000 0.974 96 N HN 0.664 nan 8.380 nan 0.000 0.437 97 V N -3.475 116.446 119.914 0.011 0.000 3.001 97 V HA 0.645 4.765 4.120 0.000 0.000 0.314 97 V C -3.001 173.124 176.094 0.053 0.000 1.099 97 V CA -2.780 59.529 62.300 0.014 0.000 0.989 97 V CB 1.663 33.476 31.823 -0.017 0.000 1.040 97 V HN -0.248 nan 8.190 nan 0.000 0.434 98 P HA 0.365 nan 4.420 nan 0.000 0.264 98 P C -0.467 176.906 177.300 0.123 0.000 1.183 98 P CA 0.435 63.602 63.100 0.112 0.000 0.763 98 P CB 0.159 31.910 31.700 0.085 0.000 0.807 99 I N -1.049 119.644 120.570 0.206 0.000 3.095 99 I HA 0.642 4.812 4.170 0.000 0.000 0.310 99 I C -1.308 174.884 176.117 0.125 0.000 1.196 99 I CA -1.479 59.886 61.300 0.108 0.000 0.985 99 I CB 2.363 40.382 38.000 0.032 0.000 1.250 99 I HN -0.115 nan 8.210 nan 0.000 0.446 100 V N 3.889 123.739 119.914 -0.107 0.000 2.417 100 V HA 0.549 4.669 4.120 0.000 0.000 0.291 100 V C -0.107 175.565 176.094 -0.704 0.000 1.024 100 V CA -0.565 61.545 62.300 -0.317 0.000 0.861 100 V CB 1.609 33.361 31.823 -0.118 0.000 0.985 100 V HN 0.541 nan 8.190 nan 0.000 0.436 101 V N 4.947 123.986 119.914 -1.459 0.000 2.604 101 V HA 0.623 4.743 4.120 0.000 0.000 0.305 101 V C -0.386 175.309 176.094 -0.665 0.000 1.043 101 V CA -0.519 61.155 62.300 -1.044 0.000 0.888 101 V CB 1.743 32.844 31.823 -1.204 0.000 0.995 101 V HN 0.964 nan 8.190 nan 0.000 0.429 102 Q N 2.939 122.533 119.800 -0.343 0.000 2.379 102 Q HA 0.524 4.864 4.340 0.000 0.000 0.278 102 Q C -1.812 174.161 176.000 -0.045 0.000 1.068 102 Q CA -0.706 55.001 55.803 -0.160 0.000 0.816 102 Q CB 2.333 30.979 28.738 -0.153 0.000 1.387 102 Q HN 0.928 nan 8.270 nan 0.000 0.413 103 H N 2.145 121.168 119.070 -0.079 0.000 3.149 103 H HA 0.271 4.828 4.556 0.000 0.000 0.334 103 H C -1.413 173.907 175.328 -0.013 0.000 1.000 103 H CA -0.222 55.806 56.048 -0.034 0.000 1.415 103 H CB 1.684 31.460 29.762 0.023 0.000 1.819 103 H HN 0.740 nan 8.280 nan 0.000 0.486 104 T N 5.490 119.880 114.554 -0.273 0.000 2.908 104 T HA 0.067 4.417 4.350 0.000 0.000 0.301 104 T C 0.868 175.532 174.700 -0.060 0.000 1.019 104 T CA -0.068 61.944 62.100 -0.147 0.000 1.152 104 T CB 0.075 68.844 68.868 -0.165 0.000 0.966 104 T HN 0.370 nan 8.240 nan 0.000 0.540 105 R N 2.489 123.028 120.500 0.065 0.000 2.480 105 R HA -0.019 4.321 4.340 0.000 0.000 0.303 105 R C 1.396 177.733 176.300 0.062 0.000 0.985 105 R CA -0.510 55.653 56.100 0.106 0.000 1.051 105 R CB 0.139 30.471 30.300 0.053 0.000 0.935 105 R HN 0.465 nan 8.270 nan 0.000 0.410 106 L N 4.162 125.453 121.223 0.114 0.000 2.197 106 L HA -0.254 4.086 4.340 0.000 0.000 0.215 106 L C 1.939 178.819 176.870 0.017 0.000 1.095 106 L CA 2.086 56.965 54.840 0.066 0.000 0.764 106 L CB -0.533 41.573 42.059 0.078 0.000 0.897 106 L HN 0.748 nan 8.230 nan 0.000 0.436 107 D N -2.634 117.771 120.400 0.008 0.000 2.269 107 D HA -0.116 4.524 4.640 0.000 0.000 0.208 107 D C 1.560 177.855 176.300 -0.007 0.000 0.963 107 D CA 1.230 55.225 54.000 -0.008 0.000 0.864 107 D CB 0.109 40.901 40.800 -0.012 0.000 0.936 107 D HN 0.412 nan 8.370 nan 0.000 0.505 108 S N -0.103 115.595 115.700 -0.003 0.000 2.460 108 S HA 0.020 4.490 4.470 0.000 0.000 0.226 108 S C 1.872 176.461 174.600 -0.018 0.000 1.057 108 S CA -0.258 57.937 58.200 -0.009 0.000 0.948 108 S CB 0.323 63.519 63.200 -0.007 0.000 0.822 108 S HN 0.150 nan 8.310 nan 0.000 0.512 109 R N 1.591 122.076 120.500 -0.026 0.000 2.112 109 R HA -0.120 4.220 4.340 0.000 0.000 0.242 109 R C 1.714 177.995 176.300 -0.030 0.000 1.137 109 R CA 1.565 57.640 56.100 -0.042 0.000 0.944 109 R CB -0.417 29.844 30.300 -0.064 0.000 0.857 109 R HN 0.322 nan 8.270 nan 0.000 0.435 110 Q N -0.627 119.163 119.800 -0.016 0.000 2.378 110 Q HA 0.036 4.376 4.340 0.000 0.000 0.205 110 Q C 1.809 177.800 176.000 -0.015 0.000 0.954 110 Q CA 1.010 56.805 55.803 -0.014 0.000 0.901 110 Q CB 0.034 28.773 28.738 0.002 0.000 0.981 110 Q HN 0.405 nan 8.270 nan 0.000 0.483 111 A N 0.989 123.801 122.820 -0.014 0.000 2.015 111 A HA -0.164 4.156 4.320 0.000 0.000 0.219 111 A C 1.859 179.434 177.584 -0.014 0.000 1.163 111 A CA 1.122 53.152 52.037 -0.013 0.000 0.646 111 A CB -0.129 18.864 19.000 -0.012 0.000 0.806 111 A HN 0.353 nan 8.150 nan 0.000 0.448 112 E N 0.100 120.290 120.200 -0.018 0.000 2.122 112 E HA -0.061 4.289 4.350 0.000 0.000 0.190 112 E C 0.671 177.259 176.600 -0.020 0.000 0.977 112 E CA 0.522 56.911 56.400 -0.018 0.000 0.820 112 E CB -0.169 29.519 29.700 -0.020 0.000 0.770 112 E HN 0.488 nan 8.360 nan 0.000 0.462 113 N N 0.577 119.261 118.700 -0.027 0.000 2.567 113 N HA -0.009 4.731 4.740 0.000 0.000 0.195 113 N C 0.720 176.218 175.510 -0.021 0.000 1.242 113 N CA 0.512 53.543 53.050 -0.032 0.000 0.884 113 N CB 0.599 39.057 38.487 -0.047 0.000 1.007 113 N HN 0.140 nan 8.380 nan 0.000 0.450 114 A N -0.160 122.651 122.820 -0.015 0.000 1.993 114 A HA 0.243 4.563 4.320 0.000 0.000 0.202 114 A C 2.051 179.630 177.584 -0.008 0.000 1.461 114 A CA -0.062 51.969 52.037 -0.010 0.000 0.824 114 A CB -0.110 18.885 19.000 -0.009 0.000 1.024 114 A HN 0.107 nan 8.150 nan 0.000 0.507 115 L N -0.577 120.641 121.223 -0.008 0.000 2.072 115 L HA -0.030 4.310 4.340 0.000 0.000 0.205 115 L C 2.396 179.263 176.870 -0.006 0.000 1.079 115 L CA 0.671 55.508 54.840 -0.006 0.000 0.752 115 L CB -0.396 41.659 42.059 -0.006 0.000 0.906 115 L HN 0.334 nan 8.230 nan 0.000 0.436 116 L N -0.577 120.642 121.223 -0.008 0.000 2.141 116 L HA -0.140 4.200 4.340 0.000 0.000 0.209 116 L C 2.607 179.474 176.870 -0.006 0.000 1.094 116 L CA 1.505 56.340 54.840 -0.007 0.000 0.763 116 L CB -0.380 41.674 42.059 -0.009 0.000 0.908 116 L HN 0.101 nan 8.230 nan 0.000 0.437 117 S N -1.120 114.574 115.700 -0.009 0.000 2.338 117 S HA -0.117 4.353 4.470 0.000 0.000 0.218 117 S C 1.019 175.617 174.600 -0.004 0.000 1.032 117 S CA 1.245 59.440 58.200 -0.007 0.000 0.999 117 S CB -0.694 62.501 63.200 -0.009 0.000 0.905 117 S HN 0.669 nan 8.310 nan 0.000 0.439 118 T N 1.394 115.946 114.554 -0.004 0.000 3.213 118 T HA 0.137 4.487 4.350 0.000 0.000 0.235 118 T C 0.419 175.118 174.700 -0.001 0.000 0.979 118 T CA 0.173 62.272 62.100 -0.002 0.000 1.308 118 T CB -0.569 68.298 68.868 -0.002 0.000 1.040 118 T HN 0.152 nan 8.240 nan 0.000 0.664 119 I N -0.465 120.105 120.570 -0.001 0.000 4.827 119 I HA 0.350 4.521 4.170 0.000 0.000 0.362 119 I C 1.164 177.282 176.117 0.001 0.000 1.237 119 I CA -0.396 60.904 61.300 0.000 0.000 1.366 119 I CB -0.539 37.461 38.000 0.000 0.000 1.742 119 I HN 0.666 nan 8.210 nan 0.000 0.588 120 A N 0.000 122.821 122.820 0.001 0.000 2.254 120 A HA 0.000 4.320 4.320 0.000 0.000 0.244 120 A CA 0.000 52.038 52.037 0.002 0.000 0.836 120 A CB 0.000 19.002 19.000 0.002 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486