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 2w2v_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DVAVGKTCLL ISYTTNAFPX XXIPTVFDNY SANVMVXXXX DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVFLI CFSLVSPASY ENVRAKWFPE DATA SEQUENCE VRHHCPSTPI ILVGTKLDLR DDKDTIXXXX XXXXAPITYP QGLALAKEID DATA SEQUENCE SVKYLECSAL TQRGLKTVFD EAIRAV 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 Q N 1.588 121.405 119.800 0.028 0.000 2.275 2 Q HA 0.643 4.962 4.340 -0.035 0.000 0.266 2 Q C -1.269 174.754 176.000 0.038 0.000 1.002 2 Q CA 0.096 55.918 55.803 0.030 0.000 0.761 2 Q CB 2.340 31.095 28.738 0.029 0.000 1.255 2 Q HN 0.390 nan 8.270 nan 0.000 0.446 3 A N 5.312 128.155 122.820 0.038 0.000 2.409 3 A HA 0.617 4.916 4.320 -0.035 0.000 0.262 3 A C -0.280 177.333 177.584 0.049 0.000 1.113 3 A CA 0.038 52.104 52.037 0.049 0.000 0.790 3 A CB 0.189 19.218 19.000 0.049 0.000 1.046 3 A HN 0.703 nan 8.150 nan 0.000 0.496 4 I N 2.020 122.628 120.570 0.063 0.000 2.571 4 I HA 0.289 4.438 4.170 -0.035 0.000 0.289 4 I C -0.218 175.943 176.117 0.073 0.000 1.115 4 I CA -0.502 60.830 61.300 0.054 0.000 1.045 4 I CB 2.282 40.315 38.000 0.055 0.000 1.238 4 I HN 0.728 nan 8.210 nan 0.000 0.424 5 K N 5.596 126.010 120.400 0.024 0.000 2.213 5 K HA 0.519 4.818 4.320 -0.035 0.000 0.270 5 K C -1.331 175.223 176.600 -0.077 0.000 1.002 5 K CA -0.338 55.948 56.287 -0.001 0.000 0.868 5 K CB 1.613 34.019 32.500 -0.156 0.000 1.093 5 K HN 0.697 nan 8.250 nan 0.000 0.454 6 C N 5.753 125.070 119.300 0.028 0.000 2.344 6 C HA 0.480 4.919 4.460 -0.035 0.000 0.326 6 C C -0.743 174.249 174.990 0.003 0.000 1.201 6 C CA -0.540 58.469 59.018 -0.016 0.000 1.410 6 C CB 0.076 27.886 27.740 0.116 0.000 2.070 6 C HN 0.618 nan 8.230 nan 0.000 0.445 7 V N 6.671 126.424 119.914 -0.268 0.000 2.509 7 V HA 0.475 4.574 4.120 -0.035 0.000 0.284 7 V C 0.031 176.129 176.094 0.007 0.000 1.047 7 V CA -0.249 61.966 62.300 -0.142 0.000 0.952 7 V CB 1.744 33.332 31.823 -0.392 0.000 0.988 7 V HN 0.683 nan 8.190 nan 0.000 0.469 8 V N 5.911 125.909 119.914 0.141 0.000 2.357 8 V HA 0.566 4.665 4.120 -0.035 0.000 0.284 8 V C -0.101 176.038 176.094 0.076 0.000 1.018 8 V CA -0.429 61.938 62.300 0.111 0.000 0.841 8 V CB 1.634 33.528 31.823 0.119 0.000 0.991 8 V HN 0.754 nan 8.190 nan 0.000 0.437 9 V N 2.158 122.067 119.914 -0.009 0.000 3.046 9 V HA 1.167 5.266 4.120 -0.035 0.000 0.316 9 V C 0.085 175.819 176.094 -0.601 0.000 1.104 9 V CA -0.077 62.063 62.300 -0.266 0.000 1.006 9 V CB 1.656 33.386 31.823 -0.156 0.000 1.058 9 V HN 1.465 nan 8.190 nan 0.000 0.440 10 G N 0.716 108.708 108.800 -1.347 0.000 2.353 10 G HA2 0.283 4.222 3.960 -0.035 0.000 0.308 10 G HA3 0.283 4.222 3.960 -0.035 0.000 0.308 10 G C -1.590 172.926 174.900 -0.639 0.000 1.418 10 G CA -0.617 43.721 45.100 -1.270 0.000 0.966 10 G HN 0.951 nan 8.290 nan 0.000 0.638 11 D N -0.664 119.802 120.400 0.110 0.000 2.443 11 D HA 0.301 4.920 4.640 -0.035 0.000 0.234 11 D C 1.135 177.563 176.300 0.214 0.000 1.172 11 D CA 0.130 54.376 54.000 0.411 0.000 0.878 11 D CB 1.136 42.177 40.800 0.401 0.000 1.204 11 D HN 0.341 nan 8.370 nan 0.000 0.453 12 V N 1.319 121.379 119.914 0.245 0.000 2.655 12 V HA 0.316 4.415 4.120 -0.035 0.000 0.300 12 V C 1.084 177.272 176.094 0.156 0.000 1.044 12 V CA 0.802 63.216 62.300 0.190 0.000 1.095 12 V CB 0.560 32.503 31.823 0.201 0.000 0.952 12 V HN 0.845 nan 8.190 nan 0.000 0.485 13 A N 3.073 125.971 122.820 0.130 0.000 3.028 13 A HA -0.134 4.165 4.320 -0.035 0.000 0.248 13 A C 1.065 178.713 177.584 0.107 0.000 1.316 13 A CA 0.959 53.063 52.037 0.111 0.000 1.003 13 A CB -2.223 16.842 19.000 0.109 0.000 1.148 13 A HN 1.926 nan 8.150 nan 0.000 0.828 14 V N -3.253 116.722 119.914 0.102 0.000 3.541 14 V HA 0.544 4.643 4.120 -0.035 0.000 0.267 14 V C 1.724 177.855 176.094 0.061 0.000 1.213 14 V CA 1.222 63.573 62.300 0.086 0.000 1.149 14 V CB -0.207 31.666 31.823 0.084 0.000 0.822 14 V HN 2.510 nan 8.190 nan 0.000 0.462 15 G N 0.662 109.506 108.800 0.074 0.000 2.215 15 G HA2 -0.202 3.736 3.960 -0.035 0.000 0.198 15 G HA3 -0.202 3.736 3.960 -0.035 0.000 0.198 15 G C 0.439 175.382 174.900 0.071 0.000 1.047 15 G CA 0.346 45.498 45.100 0.085 0.000 0.747 15 G HN 0.496 nan 8.290 nan 0.000 0.495 16 K N -0.610 119.827 120.400 0.063 0.000 2.007 16 K HA -0.024 4.275 4.320 -0.035 0.000 0.206 16 K C 2.597 179.246 176.600 0.082 0.000 1.047 16 K CA 1.749 58.075 56.287 0.065 0.000 0.937 16 K CB -0.272 32.264 32.500 0.059 0.000 0.718 16 K HN 0.285 nan 8.250 nan 0.000 0.438 17 T N 1.231 115.832 114.554 0.079 0.000 2.674 17 T HA -0.173 4.156 4.350 -0.035 0.000 0.265 17 T C 2.199 176.888 174.700 -0.019 0.000 1.039 17 T CA 1.327 63.456 62.100 0.048 0.000 1.150 17 T CB -0.438 68.454 68.868 0.040 0.000 0.864 17 T HN 0.286 nan 8.240 nan 0.000 0.427 18 C N 1.001 120.303 119.300 0.003 0.000 2.413 18 C HA -0.035 4.404 4.460 -0.035 0.000 0.276 18 C C 2.636 177.680 174.990 0.090 0.000 1.248 18 C CA 0.430 59.453 59.018 0.009 0.000 1.742 18 C CB -1.464 26.338 27.740 0.103 0.000 2.017 18 C HN 0.538 nan 8.230 nan 0.000 0.481 19 L N 0.731 122.024 121.223 0.116 0.000 1.971 19 L HA -0.193 4.126 4.340 -0.035 0.000 0.215 19 L C 2.375 179.348 176.870 0.172 0.000 1.072 19 L CA 2.055 56.989 54.840 0.157 0.000 0.758 19 L CB -0.618 41.520 42.059 0.132 0.000 0.889 19 L HN 0.316 nan 8.230 nan 0.000 0.433 20 L N -0.997 120.270 121.223 0.073 0.000 2.017 20 L HA -0.230 4.089 4.340 -0.035 0.000 0.208 20 L C 2.524 179.226 176.870 -0.280 0.000 1.073 20 L CA 1.601 56.399 54.840 -0.069 0.000 0.745 20 L CB -0.536 41.416 42.059 -0.179 0.000 0.894 20 L HN 0.312 nan 8.230 nan 0.000 0.432 21 I N -1.038 119.325 120.570 -0.346 0.000 2.179 21 I HA -0.294 3.855 4.170 -0.035 0.000 0.242 21 I C 2.822 178.855 176.117 -0.141 0.000 1.088 21 I CA 1.362 62.465 61.300 -0.328 0.000 1.357 21 I CB -0.349 37.499 38.000 -0.253 0.000 1.051 21 I HN 0.208 nan 8.210 nan 0.000 0.409 22 S N -0.103 115.588 115.700 -0.016 0.000 2.399 22 S HA -0.244 4.205 4.470 -0.035 0.000 0.231 22 S C 2.074 176.711 174.600 0.061 0.000 1.022 22 S CA 1.334 59.579 58.200 0.076 0.000 0.983 22 S CB -0.326 62.999 63.200 0.208 0.000 0.803 22 S HN 0.500 nan 8.310 nan 0.000 0.480 23 Y N 2.345 122.591 120.300 -0.090 0.000 2.206 23 Y HA -0.033 4.499 4.550 -0.031 0.000 0.292 23 Y C 2.694 178.461 175.900 -0.221 0.000 1.123 23 Y CA 2.138 60.136 58.100 -0.171 0.000 1.142 23 Y CB -1.076 37.145 38.460 -0.399 0.000 1.006 23 Y HN 0.413 nan 8.280 nan 0.000 0.518 24 T N -3.307 111.020 114.554 -0.379 0.000 2.962 24 T HA -0.102 4.226 4.350 -0.035 0.000 0.270 24 T C 1.419 175.946 174.700 -0.287 0.000 1.088 24 T CA 1.552 63.404 62.100 -0.413 0.000 1.127 24 T CB -0.830 67.888 68.868 -0.249 0.000 0.883 24 T HN 0.506 nan 8.240 nan 0.000 0.493 25 T N -1.784 112.646 114.554 -0.207 0.000 3.058 25 T HA 0.225 4.554 4.350 -0.035 0.000 0.278 25 T C 0.564 175.203 174.700 -0.100 0.000 0.974 25 T CA -0.175 61.844 62.100 -0.135 0.000 0.893 25 T CB -0.195 68.615 68.868 -0.097 0.000 1.138 25 T HN 0.287 nan 8.240 nan 0.000 0.529 26 N N 1.417 120.056 118.700 -0.101 0.000 2.714 26 N HA -0.131 4.588 4.740 -0.035 0.000 0.250 26 N C -0.086 175.422 175.510 -0.003 0.000 1.117 26 N CA 1.046 54.067 53.050 -0.048 0.000 0.719 26 N CB -1.651 36.799 38.487 -0.062 0.000 1.081 26 N HN 0.952 nan 8.380 nan 0.000 0.557 27 A N -0.262 122.565 122.820 0.011 0.000 2.486 27 A HA 0.700 4.998 4.320 -0.035 0.000 0.300 27 A C -1.067 176.578 177.584 0.102 0.000 1.048 27 A CA -0.680 51.386 52.037 0.047 0.000 0.696 27 A CB 1.283 20.288 19.000 0.007 0.000 1.278 27 A HN 0.126 nan 8.150 nan 0.000 0.405 28 F N 3.366 123.301 119.950 -0.024 0.000 2.405 28 F HA 0.642 5.147 4.527 -0.038 0.000 0.355 28 F C -1.779 174.009 175.800 -0.020 0.000 1.121 28 F CA -1.939 56.049 58.000 -0.019 0.000 1.112 28 F CB 0.600 39.594 39.000 -0.010 0.000 1.126 28 F HN 0.482 nan 8.300 nan 0.000 0.481 34 P HA 0.195 nan 4.420 nan 0.000 0.265 34 P C 0.897 178.108 177.300 -0.148 0.000 1.193 34 P CA -0.157 62.889 63.100 -0.089 0.000 0.765 34 P CB 0.631 32.306 31.700 -0.042 0.000 0.823 35 T N -2.050 112.397 114.554 -0.178 0.000 3.051 35 T HA 0.065 4.394 4.350 -0.035 0.000 0.255 35 T C 0.690 175.115 174.700 -0.459 0.000 1.085 35 T CA -0.056 61.875 62.100 -0.282 0.000 1.109 35 T CB -0.155 68.603 68.868 -0.183 0.000 0.921 35 T HN 0.120 nan 8.240 nan 0.000 0.488 36 V N 3.453 123.189 119.914 -0.296 0.000 2.439 36 V HA 0.258 4.357 4.120 -0.035 0.000 0.271 36 V C -0.102 175.831 176.094 -0.268 0.000 1.040 36 V CA -0.897 61.249 62.300 -0.257 0.000 1.002 36 V CB -1.061 30.688 31.823 -0.124 0.000 1.000 36 V HN 0.386 nan 8.190 nan 0.000 0.477 37 F N 4.126 124.045 119.950 -0.051 0.000 2.557 37 F HA 0.232 4.738 4.527 -0.035 0.000 0.384 37 F C 0.713 176.442 175.800 -0.120 0.000 1.057 37 F CA 0.579 58.543 58.000 -0.061 0.000 1.169 37 F CB 0.109 39.056 39.000 -0.087 0.000 1.070 37 F HN 0.487 nan 8.300 nan 0.000 0.554 38 D N 1.754 122.144 120.400 -0.017 0.000 2.614 38 D HA 0.324 4.942 4.640 -0.035 0.000 0.264 38 D C -1.168 174.864 176.300 -0.447 0.000 1.092 38 D CA -0.616 53.210 54.000 -0.291 0.000 1.071 38 D CB 1.616 42.141 40.800 -0.459 0.000 1.443 38 D HN 0.467 nan 8.370 nan 0.000 0.528 39 N N -0.293 117.977 118.700 -0.718 0.000 2.328 39 N HA 0.417 5.136 4.740 -0.035 0.000 0.299 39 N C -1.280 173.702 175.510 -0.880 0.000 1.179 39 N CA -0.258 52.351 53.050 -0.735 0.000 0.793 39 N CB 1.331 39.215 38.487 -1.005 0.000 1.366 39 N HN 0.348 nan 8.380 nan 0.000 0.493 40 Y N -1.042 119.142 120.300 -0.193 0.000 2.790 40 Y HA 0.705 5.233 4.550 -0.037 0.000 0.323 40 Y C 0.221 176.066 175.900 -0.091 0.000 1.230 40 Y CA -0.978 57.050 58.100 -0.120 0.000 1.121 40 Y CB 1.493 39.910 38.460 -0.072 0.000 1.328 40 Y HN 0.693 nan 8.280 nan 0.000 0.514 41 S N 0.001 115.770 115.700 0.114 0.000 2.550 41 S HA 0.901 5.350 4.470 -0.035 0.000 0.270 41 S C -1.932 172.673 174.600 0.009 0.000 1.145 41 S CA -0.078 58.151 58.200 0.048 0.000 0.852 41 S CB 1.391 64.597 63.200 0.009 0.000 1.119 41 S HN 1.257 nan 8.310 nan 0.000 0.465 42 A N 2.968 125.790 122.820 0.004 0.000 2.532 42 A HA 0.634 4.933 4.320 -0.035 0.000 0.296 42 A C -1.418 176.159 177.584 -0.013 0.000 1.058 42 A CA -0.850 51.157 52.037 -0.050 0.000 0.729 42 A CB 0.951 19.875 19.000 -0.127 0.000 1.285 42 A HN 0.806 nan 8.150 nan 0.000 0.396 43 N N 0.384 119.065 118.700 -0.032 0.000 2.419 43 N HA 0.593 5.312 4.740 -0.035 0.000 0.264 43 N C -0.895 174.612 175.510 -0.005 0.000 1.031 43 N CA -0.155 52.890 53.050 -0.008 0.000 0.951 43 N CB 1.841 40.320 38.487 -0.013 0.000 1.101 43 N HN 0.410 nan 8.380 nan 0.000 0.488 44 V N 2.644 122.574 119.914 0.026 0.000 3.012 44 V HA 0.389 4.488 4.120 -0.035 0.000 0.307 44 V C -0.719 175.403 176.094 0.046 0.000 1.166 44 V CA -0.707 61.617 62.300 0.042 0.000 0.974 44 V CB 2.336 34.213 31.823 0.090 0.000 1.040 44 V HN 0.621 nan 8.190 nan 0.000 0.428 45 M N 3.070 122.695 119.600 0.041 0.000 2.508 45 M HA 0.802 5.261 4.480 -0.035 0.000 0.327 45 M C -1.087 175.240 176.300 0.046 0.000 1.160 45 M CA -0.630 54.693 55.300 0.038 0.000 0.980 45 M CB 2.101 34.717 32.600 0.027 0.000 1.693 45 M HN 0.466 nan 8.290 nan 0.000 0.452 52 N N 3.758 122.486 118.700 0.047 0.000 2.439 52 N HA 0.450 5.168 4.740 -0.035 0.000 0.249 52 N C -1.180 174.373 175.510 0.073 0.000 1.003 52 N CA -0.527 52.553 53.050 0.050 0.000 0.942 52 N CB 1.504 40.016 38.487 0.042 0.000 1.115 52 N HN 0.607 nan 8.380 nan 0.000 0.505 53 L N 3.966 125.240 121.223 0.086 0.000 2.257 53 L HA 0.482 4.801 4.340 -0.035 0.000 0.290 53 L C 0.250 177.202 176.870 0.136 0.000 1.044 53 L CA -0.333 54.578 54.840 0.120 0.000 0.810 53 L CB 0.888 43.035 42.059 0.146 0.000 1.193 53 L HN 0.524 nan 8.230 nan 0.000 0.425 54 G N 6.643 115.551 108.800 0.179 0.000 2.356 54 G HA2 0.508 4.447 3.960 -0.035 0.000 0.312 54 G HA3 0.508 4.447 3.960 -0.035 0.000 0.312 54 G C -0.824 174.291 174.900 0.358 0.000 1.096 54 G CA -0.520 44.724 45.100 0.240 0.000 0.950 54 G HN 0.572 nan 8.290 nan 0.000 0.428 55 L N 2.315 123.702 121.223 0.275 0.000 2.264 55 L HA 0.432 4.751 4.340 -0.035 0.000 0.289 55 L C -0.825 176.237 176.870 0.321 0.000 1.044 55 L CA -0.825 54.222 54.840 0.346 0.000 0.807 55 L CB 1.282 43.515 42.059 0.291 0.000 1.192 55 L HN 0.446 nan 8.230 nan 0.000 0.425 56 W N 2.404 123.772 121.300 0.114 0.000 2.329 56 W HA 0.344 4.982 4.660 -0.036 0.000 0.312 56 W C 0.229 176.821 176.519 0.122 0.000 1.054 56 W CA -0.518 56.878 57.345 0.086 0.000 1.245 56 W CB 0.949 30.426 29.460 0.028 0.000 1.255 56 W HN 0.339 nan 8.180 nan 0.000 0.436 57 D N 1.268 121.847 120.400 0.298 0.000 2.383 57 D HA 0.524 5.143 4.640 -0.035 0.000 0.248 57 D C 0.091 176.523 176.300 0.220 0.000 1.170 57 D CA 0.283 54.446 54.000 0.272 0.000 0.977 57 D CB 1.325 42.312 40.800 0.313 0.000 1.120 57 D HN 0.329 nan 8.370 nan 0.000 0.481 58 T N -2.382 112.274 114.554 0.171 0.000 2.864 58 T HA 0.726 5.054 4.350 -0.035 0.000 0.299 58 T C -0.963 173.685 174.700 -0.087 0.000 1.166 58 T CA -1.049 61.066 62.100 0.025 0.000 1.007 58 T CB 1.342 70.244 68.868 0.058 0.000 1.219 58 T HN 0.300 nan 8.240 nan 0.000 0.506 59 A N 0.641 123.197 122.820 -0.440 0.000 2.444 59 A HA 0.670 4.969 4.320 -0.035 0.000 0.332 59 A C 1.411 178.962 177.584 -0.055 0.000 1.430 59 A CA -0.266 51.435 52.037 -0.560 0.000 0.975 59 A CB -0.505 17.698 19.000 -1.329 0.000 1.147 59 A HN 1.260 nan 8.150 nan 0.000 0.524 60 G N 1.345 110.219 108.800 0.123 0.000 2.559 60 G HA2 0.019 3.958 3.960 -0.035 0.000 0.216 60 G HA3 0.019 3.958 3.960 -0.035 0.000 0.216 60 G C 0.710 175.856 174.900 0.410 0.000 1.126 60 G CA 0.285 45.595 45.100 0.349 0.000 0.778 60 G HN 0.718 nan 8.290 nan 0.000 0.543 61 Q N -0.490 119.467 119.800 0.262 0.000 2.469 61 Q HA 0.177 4.496 4.340 -0.035 0.000 0.279 61 Q C 1.363 177.477 176.000 0.190 0.000 1.097 61 Q CA 0.372 56.308 55.803 0.221 0.000 0.951 61 Q CB 0.687 29.547 28.738 0.204 0.000 1.297 61 Q HN 0.476 nan 8.270 nan 0.000 0.465 62 E N 0.698 120.971 120.200 0.122 0.000 2.208 62 E HA -0.204 4.125 4.350 -0.035 0.000 0.193 62 E C 0.367 176.992 176.600 0.042 0.000 0.988 62 E CA 0.820 57.256 56.400 0.061 0.000 0.828 62 E CB 0.250 29.965 29.700 0.025 0.000 0.763 62 E HN 0.587 nan 8.360 nan 0.000 0.478 63 D N -0.318 120.108 120.400 0.044 0.000 2.263 63 D HA -0.157 4.462 4.640 -0.035 0.000 0.208 63 D C 0.414 176.634 176.300 -0.134 0.000 0.971 63 D CA 0.973 54.949 54.000 -0.040 0.000 0.867 63 D CB 0.020 40.798 40.800 -0.037 0.000 0.929 63 D HN 0.371 nan 8.370 nan 0.000 0.492 64 Y N 0.504 120.802 120.300 -0.005 0.000 2.607 64 Y HA 0.057 4.584 4.550 -0.038 0.000 0.266 64 Y C 1.176 177.067 175.900 -0.014 0.000 1.178 64 Y CA -0.489 57.592 58.100 -0.031 0.000 1.226 64 Y CB 0.632 39.038 38.460 -0.090 0.000 1.144 64 Y HN -0.235 nan 8.280 nan 0.000 0.528 65 D N 0.165 120.624 120.400 0.098 0.000 2.158 65 D HA -0.194 4.424 4.640 -0.035 0.000 0.197 65 D C 2.106 178.441 176.300 0.058 0.000 0.995 65 D CA 1.283 55.324 54.000 0.069 0.000 0.846 65 D CB 0.191 40.996 40.800 0.008 0.000 0.941 65 D HN 0.195 nan 8.370 nan 0.000 0.456 66 R N -0.591 119.927 120.500 0.031 0.000 2.127 66 R HA 0.090 4.409 4.340 -0.035 0.000 0.217 66 R C 1.748 178.070 176.300 0.037 0.000 1.074 66 R CA 0.551 56.664 56.100 0.022 0.000 0.991 66 R CB -0.101 30.192 30.300 -0.012 0.000 0.895 66 R HN 0.073 nan 8.270 nan 0.000 0.450 67 L N -0.344 120.934 121.223 0.091 0.000 2.357 67 L HA 0.257 4.576 4.340 -0.035 0.000 0.211 67 L C 2.185 179.069 176.870 0.022 0.000 1.075 67 L CA 0.952 55.865 54.840 0.122 0.000 0.830 67 L CB -0.623 41.622 42.059 0.309 0.000 0.996 67 L HN 0.084 nan 8.230 nan 0.000 0.467 68 R N 0.686 121.205 120.500 0.031 0.000 2.134 68 R HA -0.207 4.112 4.340 -0.035 0.000 0.248 68 R C -0.737 175.264 176.300 -0.497 0.000 1.143 68 R CA 2.098 58.098 56.100 -0.167 0.000 0.957 68 R CB -1.291 28.989 30.300 -0.033 0.000 0.867 68 R HN 0.225 nan 8.270 nan 0.000 0.441 69 P HA -0.100 nan 4.420 nan 0.000 0.229 69 P C 0.774 177.659 177.300 -0.692 0.000 1.150 69 P CA 0.970 63.437 63.100 -1.055 0.000 0.765 69 P CB -0.072 31.161 31.700 -0.777 0.000 0.783 70 L N -1.438 119.559 121.223 -0.376 0.000 2.362 70 L HA -0.105 4.213 4.340 -0.035 0.000 0.219 70 L C 1.865 178.629 176.870 -0.177 0.000 1.134 70 L CA 1.171 55.897 54.840 -0.189 0.000 0.807 70 L CB -0.636 41.373 42.059 -0.082 0.000 0.927 70 L HN 0.004 nan 8.230 nan 0.000 0.447 71 S N -1.551 113.984 115.700 -0.275 0.000 2.527 71 S HA -0.035 4.414 4.470 -0.035 0.000 0.222 71 S C 1.589 176.092 174.600 -0.161 0.000 0.985 71 S CA 0.203 58.306 58.200 -0.163 0.000 0.921 71 S CB -0.096 63.093 63.200 -0.020 0.000 0.772 71 S HN 0.339 nan 8.310 nan 0.000 0.529 72 Y N 1.405 121.644 120.300 -0.103 0.000 2.263 72 Y HA 0.170 4.703 4.550 -0.029 0.000 0.292 72 Y C -1.742 174.111 175.900 -0.078 0.000 1.130 72 Y CA -1.636 56.455 58.100 -0.015 0.000 1.179 72 Y CB -2.300 36.239 38.460 0.131 0.000 0.998 72 Y HN 0.124 nan 8.280 nan 0.000 0.532 73 P HA -0.040 nan 4.420 nan 0.000 0.263 73 P C 0.057 177.307 177.300 -0.083 0.000 1.175 73 P CA 1.077 64.181 63.100 0.006 0.000 0.761 73 P CB 0.287 31.980 31.700 -0.013 0.000 0.794 74 Q N -1.355 118.416 119.800 -0.049 0.000 2.374 74 Q HA -0.169 4.150 4.340 -0.035 0.000 0.218 74 Q C -0.133 175.783 176.000 -0.139 0.000 0.691 74 Q CA 1.503 57.258 55.803 -0.080 0.000 1.340 74 Q CB -2.905 25.781 28.738 -0.086 0.000 1.498 74 Q HN 0.464 nan 8.270 nan 0.000 0.739 75 T N 0.861 115.313 114.554 -0.171 0.000 2.916 75 T HA 0.045 4.373 4.350 -0.035 0.000 0.303 75 T C 0.919 175.517 174.700 -0.169 0.000 1.025 75 T CA 0.119 62.042 62.100 -0.294 0.000 1.142 75 T CB 0.580 69.132 68.868 -0.527 0.000 0.947 75 T HN 0.096 nan 8.240 nan 0.000 0.544 76 D N 1.211 121.509 120.400 -0.171 0.000 2.262 76 D HA 0.126 4.745 4.640 -0.035 0.000 0.212 76 D C 0.508 176.778 176.300 -0.050 0.000 0.964 76 D CA 0.639 54.595 54.000 -0.073 0.000 0.875 76 D CB 0.455 41.229 40.800 -0.044 0.000 0.996 76 D HN 0.318 nan 8.370 nan 0.000 0.497 77 V N 0.239 120.082 119.914 -0.118 0.000 2.891 77 V HA 0.379 4.478 4.120 -0.035 0.000 0.304 77 V C -1.820 174.184 176.094 -0.151 0.000 1.171 77 V CA -0.800 61.473 62.300 -0.045 0.000 0.943 77 V CB 1.889 33.710 31.823 -0.003 0.000 1.037 77 V HN -0.182 nan 8.190 nan 0.000 0.427 78 F N 5.652 125.584 119.950 -0.029 0.000 2.422 78 F HA 0.660 5.175 4.527 -0.019 0.000 0.333 78 F C 0.108 175.889 175.800 -0.032 0.000 1.095 78 F CA -0.600 57.376 58.000 -0.040 0.000 1.038 78 F CB 1.877 40.835 39.000 -0.069 0.000 1.156 78 F HN 0.270 nan 8.300 nan 0.000 0.483 79 L N 5.281 126.588 121.223 0.140 0.000 2.294 79 L HA 0.465 4.784 4.340 -0.035 0.000 0.283 79 L C -0.660 176.253 176.870 0.071 0.000 1.015 79 L CA -0.412 54.458 54.840 0.049 0.000 0.831 79 L CB 1.108 43.133 42.059 -0.056 0.000 1.217 79 L HN 0.486 nan 8.230 nan 0.000 0.420 80 I N 2.698 123.315 120.570 0.078 0.000 2.304 80 I HA 0.260 4.409 4.170 -0.035 0.000 0.291 80 I C -0.248 175.905 176.117 0.060 0.000 1.018 80 I CA -0.249 61.087 61.300 0.060 0.000 1.260 80 I CB 1.291 39.369 38.000 0.130 0.000 1.390 80 I HN 0.590 nan 8.210 nan 0.000 0.475 81 C N 6.832 126.124 119.300 -0.013 0.000 2.411 81 C HA 0.734 5.173 4.460 -0.035 0.000 0.330 81 C C -0.212 174.854 174.990 0.126 0.000 1.224 81 C CA -0.647 58.371 59.018 -0.000 0.000 1.770 81 C CB 0.684 28.383 27.740 -0.067 0.000 2.297 81 C HN 0.688 nan 8.230 nan 0.000 0.507 82 F N 0.265 120.249 119.950 0.057 0.000 2.601 82 F HA 0.685 5.212 4.527 -0.001 0.000 0.309 82 F C -0.378 175.494 175.800 0.120 0.000 1.089 82 F CA -0.698 57.368 58.000 0.110 0.000 0.940 82 F CB 1.021 40.117 39.000 0.160 0.000 1.273 82 F HN 0.422 nan 8.300 nan 0.000 0.450 83 S N 3.134 118.953 115.700 0.198 0.000 2.499 83 S HA 0.340 4.789 4.470 -0.035 0.000 0.275 83 S C 0.871 175.585 174.600 0.190 0.000 1.257 83 S CA -0.690 57.560 58.200 0.083 0.000 1.050 83 S CB 0.384 63.658 63.200 0.123 0.000 0.937 83 S HN 0.808 nan 8.310 nan 0.000 0.490 84 L N 4.636 125.878 121.223 0.032 0.000 2.450 84 L HA -0.023 4.296 4.340 -0.035 0.000 0.224 84 L C 1.451 178.408 176.870 0.145 0.000 1.149 84 L CA 0.502 55.432 54.840 0.150 0.000 0.816 84 L CB -0.403 41.690 42.059 0.057 0.000 0.932 84 L HN 0.743 nan 8.230 nan 0.000 0.449 85 V N -4.477 115.507 119.914 0.116 0.000 3.214 85 V HA 0.276 4.375 4.120 -0.035 0.000 0.330 85 V C 0.440 176.599 176.094 0.107 0.000 1.403 85 V CA -0.051 62.303 62.300 0.091 0.000 1.143 85 V CB -0.135 31.725 31.823 0.062 0.000 1.098 85 V HN 0.307 nan 8.190 nan 0.000 0.463 86 S N -1.028 114.766 115.700 0.158 0.000 2.571 86 S HA 0.559 5.008 4.470 -0.035 0.000 0.238 86 S C -2.325 172.395 174.600 0.200 0.000 1.153 86 S CA -0.886 57.409 58.200 0.158 0.000 1.141 86 S CB 1.983 65.279 63.200 0.160 0.000 1.133 86 S HN 0.124 nan 8.310 nan 0.000 0.464 87 P HA -0.027 nan 4.420 nan 0.000 0.219 87 P C 1.682 179.090 177.300 0.179 0.000 1.146 87 P CA 1.488 64.658 63.100 0.116 0.000 0.808 87 P CB 0.029 31.748 31.700 0.031 0.000 0.779 88 A N 0.398 123.308 122.820 0.150 0.000 1.883 88 A HA -0.217 4.082 4.320 -0.035 0.000 0.217 88 A C 2.426 180.116 177.584 0.178 0.000 1.186 88 A CA 2.517 54.638 52.037 0.139 0.000 0.624 88 A CB -1.633 17.438 19.000 0.117 0.000 0.822 88 A HN 0.357 nan 8.150 nan 0.000 0.444 89 S N -1.780 114.060 115.700 0.234 0.000 2.402 89 S HA -0.207 4.242 4.470 -0.035 0.000 0.229 89 S C 1.922 176.699 174.600 0.295 0.000 1.021 89 S CA 1.344 59.724 58.200 0.299 0.000 0.974 89 S CB -0.804 62.593 63.200 0.329 0.000 0.800 89 S HN 0.650 nan 8.310 nan 0.000 0.484 90 Y N 2.835 123.191 120.300 0.093 0.000 2.145 90 Y HA -0.070 4.541 4.550 0.101 0.000 0.286 90 Y C 2.846 178.642 175.900 -0.174 0.000 1.145 90 Y CA 2.381 60.331 58.100 -0.250 0.000 1.148 90 Y CB -1.032 37.221 38.460 -0.346 0.000 0.981 90 Y HN 0.429 nan 8.280 nan 0.000 0.507 91 E N 0.498 120.725 120.200 0.044 0.000 2.150 91 E HA -0.196 4.133 4.350 -0.035 0.000 0.193 91 E C 1.719 178.277 176.600 -0.069 0.000 0.985 91 E CA 1.440 57.819 56.400 -0.036 0.000 0.814 91 E CB -0.911 28.828 29.700 0.065 0.000 0.752 91 E HN 0.627 nan 8.360 nan 0.000 0.466 92 N N 0.289 119.000 118.700 0.018 0.000 2.550 92 N HA -0.056 4.663 4.740 -0.035 0.000 0.186 92 N C 1.822 177.377 175.510 0.075 0.000 1.110 92 N CA 0.965 54.028 53.050 0.021 0.000 0.912 92 N CB 0.354 38.902 38.487 0.102 0.000 0.968 92 N HN 0.348 nan 8.380 nan 0.000 0.448 93 V N 1.962 121.918 119.914 0.070 0.000 2.307 93 V HA -0.217 3.882 4.120 -0.035 0.000 0.245 93 V C 2.342 178.463 176.094 0.045 0.000 1.045 93 V CA 1.764 64.127 62.300 0.106 0.000 1.024 93 V CB -0.261 31.485 31.823 -0.127 0.000 0.651 93 V HN 0.450 nan 8.190 nan 0.000 0.449 94 R N 0.715 121.162 120.500 -0.089 0.000 2.210 94 R HA 0.231 4.550 4.340 -0.035 0.000 0.203 94 R C 2.103 178.393 176.300 -0.016 0.000 1.010 94 R CA 1.046 57.118 56.100 -0.046 0.000 1.008 94 R CB -0.428 29.789 30.300 -0.139 0.000 0.923 94 R HN 0.373 nan 8.270 nan 0.000 0.469 95 A N 1.353 124.137 122.820 -0.061 0.000 1.970 95 A HA -0.025 4.274 4.320 -0.035 0.000 0.216 95 A C 1.947 179.452 177.584 -0.132 0.000 1.170 95 A CA 1.265 53.253 52.037 -0.082 0.000 0.645 95 A CB 0.008 18.957 19.000 -0.086 0.000 0.816 95 A HN 0.358 nan 8.150 nan 0.000 0.447 96 K N -2.803 117.480 120.400 -0.196 0.000 2.763 96 K HA 0.085 4.384 4.320 -0.035 0.000 0.207 96 K C 1.587 178.021 176.600 -0.277 0.000 1.532 96 K CA 0.065 56.131 56.287 -0.369 0.000 1.059 96 K CB -0.362 31.703 32.500 -0.725 0.000 1.854 96 K HN 0.366 nan 8.250 nan 0.000 0.497 97 W N 0.767 122.093 121.300 0.044 0.000 2.354 97 W HA -0.099 4.484 4.660 -0.128 0.000 0.315 97 W C 2.003 178.530 176.519 0.014 0.000 1.206 97 W CA 0.724 58.096 57.345 0.045 0.000 1.290 97 W CB -0.416 29.088 29.460 0.073 0.000 1.152 97 W HN 0.158 nan 8.180 nan 0.000 0.489 98 F N 1.829 121.852 119.950 0.122 0.000 2.095 98 F HA -0.107 4.352 4.527 -0.114 0.000 0.298 98 F C -0.811 174.967 175.800 -0.036 0.000 1.104 98 F CA 1.221 59.223 58.000 0.003 0.000 1.232 98 F CB -1.899 37.085 39.000 -0.027 0.000 0.987 98 F HN -0.276 nan 8.300 nan 0.000 0.475 99 P HA -0.211 nan 4.420 nan 0.000 0.215 99 P C 1.498 178.672 177.300 -0.209 0.000 1.153 99 P CA 2.158 65.095 63.100 -0.272 0.000 0.853 99 P CB -0.203 31.431 31.700 -0.111 0.000 0.788 100 E N -0.223 119.919 120.200 -0.096 0.000 2.051 100 E HA -0.153 4.176 4.350 -0.035 0.000 0.192 100 E C 1.809 178.432 176.600 0.038 0.000 0.991 100 E CA 1.323 57.741 56.400 0.031 0.000 0.799 100 E CB -0.440 29.339 29.700 0.133 0.000 0.748 100 E HN -0.082 nan 8.360 nan 0.000 0.449 101 V N 1.366 121.167 119.914 -0.188 0.000 2.343 101 V HA -0.221 3.877 4.120 -0.035 0.000 0.247 101 V C 2.568 178.385 176.094 -0.461 0.000 1.051 101 V CA 1.715 63.679 62.300 -0.560 0.000 1.036 101 V CB -0.553 30.772 31.823 -0.831 0.000 0.654 101 V HN 0.253 nan 8.190 nan 0.000 0.451 102 R N -0.539 119.684 120.500 -0.462 0.000 2.148 102 R HA -0.146 4.172 4.340 -0.035 0.000 0.227 102 R C 2.202 178.353 176.300 -0.248 0.000 1.103 102 R CA 1.623 57.470 56.100 -0.423 0.000 0.983 102 R CB -0.833 29.063 30.300 -0.673 0.000 0.874 102 R HN 0.772 nan 8.270 nan 0.000 0.451 103 H N -0.235 118.667 119.070 -0.280 0.000 2.353 103 H HA -0.075 4.457 4.556 -0.039 0.000 0.300 103 H C 1.738 176.894 175.328 -0.287 0.000 1.090 103 H CA 1.896 57.774 56.048 -0.283 0.000 1.327 103 H CB 0.111 29.672 29.762 -0.334 0.000 1.383 103 H HN 0.250 nan 8.280 nan 0.000 0.508 104 H N -1.595 117.440 119.070 -0.058 0.000 2.431 104 H HA 0.193 4.724 4.556 -0.041 0.000 0.295 104 H C 0.306 175.593 175.328 -0.068 0.000 1.038 104 H CA 1.008 57.038 56.048 -0.029 0.000 1.360 104 H CB 0.261 30.158 29.762 0.224 0.000 1.433 104 H HN 0.286 nan 8.280 nan 0.000 0.536 105 C N 3.647 122.940 119.300 -0.011 0.000 3.188 105 C HA 0.191 4.630 4.460 -0.035 0.000 0.230 105 C C -1.196 173.733 174.990 -0.102 0.000 1.239 105 C CA -1.218 57.785 59.018 -0.025 0.000 1.494 105 C CB 1.241 29.023 27.740 0.070 0.000 1.798 105 C HN 0.313 nan 8.230 nan 0.000 0.458 106 P HA -0.136 nan 4.420 nan 0.000 0.219 106 P C 1.484 178.750 177.300 -0.058 0.000 1.146 106 P CA 1.494 64.528 63.100 -0.109 0.000 0.808 106 P CB 0.483 32.124 31.700 -0.098 0.000 0.779 107 S N -1.121 114.564 115.700 -0.024 0.000 2.370 107 S HA 0.003 4.451 4.470 -0.035 0.000 0.214 107 S C 1.077 175.697 174.600 0.033 0.000 1.033 107 S CA 0.517 58.720 58.200 0.006 0.000 0.941 107 S CB -1.323 61.883 63.200 0.010 0.000 0.886 107 S HN 0.161 nan 8.310 nan 0.000 0.521 108 T N 4.090 118.680 114.554 0.060 0.000 2.781 108 T HA 0.050 4.379 4.350 -0.035 0.000 0.270 108 T C -2.664 172.109 174.700 0.122 0.000 1.022 108 T CA -0.654 61.514 62.100 0.113 0.000 1.144 108 T CB -0.102 68.902 68.868 0.226 0.000 1.039 108 T HN 0.225 nan 8.240 nan 0.000 0.494 109 P HA 0.287 nan 4.420 nan 0.000 0.267 109 P C -0.524 176.862 177.300 0.144 0.000 1.200 109 P CA 0.066 63.227 63.100 0.101 0.000 0.772 109 P CB 0.320 32.063 31.700 0.072 0.000 0.855 110 I N 3.263 123.907 120.570 0.124 0.000 2.436 110 I HA 0.331 4.480 4.170 -0.035 0.000 0.289 110 I C -0.341 175.835 176.117 0.099 0.000 1.010 110 I CA -0.779 60.606 61.300 0.141 0.000 1.098 110 I CB 1.545 39.638 38.000 0.154 0.000 1.266 110 I HN 0.050 nan 8.210 nan 0.000 0.434 111 I N 6.842 127.463 120.570 0.085 0.000 2.330 111 I HA 0.254 4.403 4.170 -0.035 0.000 0.289 111 I C -0.245 175.909 176.117 0.062 0.000 1.001 111 I CA -0.714 60.614 61.300 0.045 0.000 1.193 111 I CB 1.380 39.367 38.000 -0.021 0.000 1.345 111 I HN 0.360 nan 8.210 nan 0.000 0.461 112 L N 8.587 129.877 121.223 0.112 0.000 2.319 112 L HA 0.360 4.678 4.340 -0.035 0.000 0.280 112 L C -0.389 176.588 176.870 0.180 0.000 1.099 112 L CA 0.210 55.167 54.840 0.195 0.000 0.828 112 L CB 1.001 43.220 42.059 0.266 0.000 1.150 112 L HN 0.315 nan 8.230 nan 0.000 0.442 113 V N 5.011 124.978 119.914 0.089 0.000 2.444 113 V HA 0.571 4.670 4.120 -0.035 0.000 0.294 113 V C 0.578 176.512 176.094 -0.266 0.000 1.022 113 V CA -0.513 61.726 62.300 -0.102 0.000 0.850 113 V CB 1.380 33.097 31.823 -0.175 0.000 0.992 113 V HN 0.897 nan 8.190 nan 0.000 0.426 114 G N 2.956 111.524 108.800 -0.387 0.000 2.327 114 G HA2 0.531 4.470 3.960 -0.035 0.000 0.302 114 G HA3 0.531 4.470 3.960 -0.035 0.000 0.302 114 G C 0.214 174.859 174.900 -0.425 0.000 1.113 114 G CA -0.009 44.653 45.100 -0.730 0.000 0.921 114 G HN 0.766 nan 8.290 nan 0.000 0.425 115 T N -0.457 113.858 114.554 -0.397 0.000 2.912 115 T HA 0.480 4.809 4.350 -0.035 0.000 0.280 115 T C 0.509 175.134 174.700 -0.125 0.000 0.989 115 T CA -0.699 61.284 62.100 -0.195 0.000 0.995 115 T CB 1.191 69.984 68.868 -0.125 0.000 1.077 115 T HN 0.640 nan 8.240 nan 0.000 0.531 116 K N -0.165 120.190 120.400 -0.075 0.000 3.117 116 K HA -0.153 4.145 4.320 -0.035 0.000 0.269 116 K C 0.781 177.351 176.600 -0.051 0.000 1.098 116 K CA 0.461 56.718 56.287 -0.052 0.000 0.785 116 K CB -1.646 30.845 32.500 -0.015 0.000 1.242 116 K HN 0.526 nan 8.250 nan 0.000 0.491 117 L N 2.125 123.310 121.223 -0.063 0.000 2.137 117 L HA -0.227 4.092 4.340 -0.035 0.000 0.213 117 L C 2.207 179.056 176.870 -0.035 0.000 1.085 117 L CA 2.641 57.456 54.840 -0.042 0.000 0.760 117 L CB -0.356 41.674 42.059 -0.049 0.000 0.893 117 L HN 0.430 nan 8.230 nan 0.000 0.434 118 D N -0.933 119.434 120.400 -0.055 0.000 2.263 118 D HA -0.260 4.359 4.640 -0.035 0.000 0.208 118 D C 1.971 178.249 176.300 -0.037 0.000 0.971 118 D CA 1.380 55.346 54.000 -0.057 0.000 0.867 118 D CB -0.438 40.306 40.800 -0.094 0.000 0.929 118 D HN 0.493 nan 8.370 nan 0.000 0.492 119 L N -0.339 120.869 121.223 -0.026 0.000 2.529 119 L HA 0.152 4.471 4.340 -0.035 0.000 0.223 119 L C 2.728 179.600 176.870 0.005 0.000 1.113 119 L CA -0.138 54.696 54.840 -0.009 0.000 0.861 119 L CB -0.140 41.920 42.059 0.001 0.000 1.012 119 L HN -0.064 nan 8.230 nan 0.000 0.461 120 R N 0.621 121.126 120.500 0.008 0.000 2.127 120 R HA -0.188 4.131 4.340 -0.035 0.000 0.238 120 R C 1.473 177.782 176.300 0.014 0.000 1.134 120 R CA 1.872 57.984 56.100 0.019 0.000 0.975 120 R CB 0.077 30.395 30.300 0.030 0.000 0.865 120 R HN 0.300 nan 8.270 nan 0.000 0.447 121 D N 0.172 120.575 120.400 0.005 0.000 2.137 121 D HA -0.096 4.523 4.640 -0.035 0.000 0.202 121 D C 0.053 176.354 176.300 0.003 0.000 0.970 121 D CA 0.713 54.714 54.000 0.002 0.000 0.837 121 D CB -0.587 40.211 40.800 -0.004 0.000 0.981 121 D HN 0.208 nan 8.370 nan 0.000 0.475 122 D N 0.071 120.471 120.400 0.001 0.000 2.662 122 D HA 0.017 4.636 4.640 -0.035 0.000 0.233 122 D C 1.298 177.602 176.300 0.006 0.000 1.129 122 D CA 0.628 54.629 54.000 0.002 0.000 0.851 122 D CB 0.773 41.575 40.800 0.002 0.000 1.152 122 D HN 0.106 nan 8.370 nan 0.000 0.507 123 K N 2.816 123.219 120.400 0.006 0.000 2.057 123 K HA -0.097 4.202 4.320 -0.035 0.000 0.206 123 K C 2.038 178.644 176.600 0.010 0.000 1.050 123 K CA 2.200 58.491 56.287 0.007 0.000 0.935 123 K CB -1.544 30.959 32.500 0.006 0.000 0.715 123 K HN 0.713 nan 8.250 nan 0.000 0.439 124 D N 0.373 120.779 120.400 0.010 0.000 2.123 124 D HA -0.155 4.464 4.640 -0.035 0.000 0.196 124 D C 2.192 178.502 176.300 0.016 0.000 0.992 124 D CA 1.965 55.972 54.000 0.013 0.000 0.833 124 D CB -1.066 39.742 40.800 0.013 0.000 0.954 124 D HN 0.493 nan 8.370 nan 0.000 0.455 125 T N -0.258 114.306 114.554 0.017 0.000 2.962 125 T HA 0.155 4.484 4.350 -0.035 0.000 0.270 125 T C 1.196 175.909 174.700 0.021 0.000 1.088 125 T CA 0.338 62.451 62.100 0.022 0.000 1.127 125 T CB -0.106 68.775 68.868 0.022 0.000 0.883 125 T HN 0.478 nan 8.240 nan 0.000 0.493 136 P HA 0.445 nan 4.420 nan 0.000 0.272 136 P C -0.282 177.019 177.300 0.002 0.000 1.223 136 P CA -0.454 62.659 63.100 0.023 0.000 0.784 136 P CB 0.278 32.000 31.700 0.036 0.000 0.923 137 I N 1.692 122.276 120.570 0.022 0.000 2.598 137 I HA 0.026 4.175 4.170 -0.035 0.000 0.284 137 I C 1.326 177.478 176.117 0.059 0.000 1.140 137 I CA 0.292 61.577 61.300 -0.025 0.000 1.420 137 I CB -0.533 37.517 38.000 0.082 0.000 1.387 137 I HN 0.457 nan 8.210 nan 0.000 0.553 138 T N 3.281 117.845 114.554 0.017 0.000 2.849 138 T HA 0.134 4.463 4.350 -0.035 0.000 0.284 138 T C 1.092 175.890 174.700 0.164 0.000 1.004 138 T CA -0.274 61.880 62.100 0.090 0.000 1.021 138 T CB 1.039 69.942 68.868 0.057 0.000 1.013 138 T HN 0.533 nan 8.240 nan 0.000 0.527 139 Y N 2.445 122.818 120.300 0.122 0.000 2.145 139 Y HA 0.060 4.597 4.550 -0.021 0.000 0.286 139 Y C -0.945 175.037 175.900 0.136 0.000 1.145 139 Y CA 1.397 59.623 58.100 0.210 0.000 1.148 139 Y CB -1.508 37.056 38.460 0.175 0.000 0.981 139 Y HN 0.512 nan 8.280 nan 0.000 0.507 140 P HA -0.209 nan 4.420 nan 0.000 0.216 140 P C 1.168 178.424 177.300 -0.074 0.000 1.153 140 P CA 2.340 65.484 63.100 0.072 0.000 0.858 140 P CB -0.114 31.640 31.700 0.090 0.000 0.789 141 Q N -1.196 118.561 119.800 -0.071 0.000 2.167 141 Q HA -0.062 4.257 4.340 -0.035 0.000 0.202 141 Q C 2.361 178.272 176.000 -0.147 0.000 0.970 141 Q CA 1.517 57.248 55.803 -0.120 0.000 0.855 141 Q CB -0.870 27.750 28.738 -0.197 0.000 0.911 141 Q HN 0.285 nan 8.270 nan 0.000 0.438 142 G N 0.838 109.498 108.800 -0.234 0.000 2.394 142 G HA2 -0.220 3.719 3.960 -0.035 0.000 0.215 142 G HA3 -0.220 3.719 3.960 -0.035 0.000 0.215 142 G C 1.330 175.495 174.900 -1.224 0.000 1.165 142 G CA 0.333 45.092 45.100 -0.567 0.000 0.784 142 G HN 0.236 nan 8.290 nan 0.000 0.535 143 L N 1.381 122.003 121.223 -1.001 0.000 2.141 143 L HA 0.247 4.566 4.340 -0.035 0.000 0.209 143 L C 2.966 179.621 176.870 -0.358 0.000 1.094 143 L CA 1.710 56.159 54.840 -0.652 0.000 0.763 143 L CB -0.615 41.233 42.059 -0.352 0.000 0.908 143 L HN 0.230 nan 8.230 nan 0.000 0.437 144 A N -0.637 122.018 122.820 -0.275 0.000 1.877 144 A HA -0.201 4.098 4.320 -0.035 0.000 0.216 144 A C 2.206 179.671 177.584 -0.199 0.000 1.186 144 A CA 1.873 53.808 52.037 -0.170 0.000 0.620 144 A CB -0.975 17.962 19.000 -0.105 0.000 0.822 144 A HN 0.438 nan 8.150 nan 0.000 0.443 145 L N -0.188 120.887 121.223 -0.246 0.000 2.046 145 L HA -0.045 4.274 4.340 -0.035 0.000 0.208 145 L C 2.650 179.331 176.870 -0.315 0.000 1.077 145 L CA 2.133 56.785 54.840 -0.313 0.000 0.747 145 L CB -0.920 40.863 42.059 -0.460 0.000 0.896 145 L HN 0.354 nan 8.230 nan 0.000 0.432 146 A N -0.425 122.206 122.820 -0.314 0.000 1.883 146 A HA -0.254 4.045 4.320 -0.035 0.000 0.217 146 A C 2.316 179.793 177.584 -0.177 0.000 1.186 146 A CA 2.101 54.014 52.037 -0.206 0.000 0.624 146 A CB -0.539 18.377 19.000 -0.141 0.000 0.822 146 A HN 0.529 nan 8.150 nan 0.000 0.444 147 K N -0.302 119.999 120.400 -0.165 0.000 2.147 147 K HA -0.136 4.163 4.320 -0.035 0.000 0.205 147 K C 1.932 178.438 176.600 -0.156 0.000 1.049 147 K CA 1.396 57.608 56.287 -0.125 0.000 0.936 147 K CB -0.171 32.271 32.500 -0.095 0.000 0.722 147 K HN 0.631 nan 8.250 nan 0.000 0.446 148 E N 1.006 121.085 120.200 -0.202 0.000 2.038 148 E HA -0.188 4.141 4.350 -0.035 0.000 0.195 148 E C 1.905 178.303 176.600 -0.337 0.000 1.000 148 E CA 1.483 57.744 56.400 -0.231 0.000 0.803 148 E CB -0.191 29.360 29.700 -0.249 0.000 0.750 148 E HN 0.471 nan 8.360 nan 0.000 0.448 149 I N -1.364 118.905 120.570 -0.501 0.000 3.812 149 I HA 0.145 4.294 4.170 -0.035 0.000 0.320 149 I C -0.178 175.662 176.117 -0.461 0.000 1.276 149 I CA -0.008 60.737 61.300 -0.924 0.000 1.164 149 I CB 0.069 37.215 38.000 -1.424 0.000 1.009 149 I HN -0.094 nan 8.210 nan 0.000 0.431 150 D N 1.986 122.248 120.400 -0.230 0.000 2.699 150 D HA -0.176 4.443 4.640 -0.035 0.000 0.239 150 D C -0.155 176.122 176.300 -0.038 0.000 1.136 150 D CA 0.595 54.542 54.000 -0.088 0.000 0.668 150 D CB -0.999 39.786 40.800 -0.025 0.000 1.060 150 D HN 0.530 nan 8.370 nan 0.000 0.429 151 S N -0.669 114.999 115.700 -0.054 0.000 2.579 151 S HA 0.203 4.652 4.470 -0.035 0.000 0.275 151 S C 1.804 176.421 174.600 0.028 0.000 1.345 151 S CA -0.407 57.797 58.200 0.007 0.000 1.031 151 S CB 1.758 64.969 63.200 0.019 0.000 0.892 151 S HN 0.196 nan 8.310 nan 0.000 0.529 152 V N 1.393 121.333 119.914 0.044 0.000 2.809 152 V HA 0.067 4.166 4.120 -0.035 0.000 0.256 152 V C 0.631 176.751 176.094 0.043 0.000 1.080 152 V CA 1.335 63.659 62.300 0.040 0.000 1.102 152 V CB -0.776 31.071 31.823 0.041 0.000 0.705 152 V HN 0.715 nan 8.190 nan 0.000 0.475 153 K N -1.317 119.116 120.400 0.056 0.000 2.622 153 K HA 0.355 4.654 4.320 -0.035 0.000 0.273 153 K C -1.826 174.848 176.600 0.122 0.000 0.957 153 K CA -0.574 55.755 56.287 0.070 0.000 0.861 153 K CB 1.482 34.002 32.500 0.033 0.000 1.405 153 K HN -0.040 nan 8.250 nan 0.000 0.406 154 Y N 4.528 124.827 120.300 -0.001 0.000 2.334 154 Y HA 0.669 5.201 4.550 -0.030 0.000 0.336 154 Y C -1.636 174.275 175.900 0.018 0.000 0.960 154 Y CA -0.830 57.263 58.100 -0.012 0.000 1.164 154 Y CB 0.672 39.093 38.460 -0.067 0.000 1.155 154 Y HN 0.460 nan 8.280 nan 0.000 0.478 155 L N 6.005 126.922 121.223 -0.510 0.000 2.386 155 L HA 0.542 4.861 4.340 -0.035 0.000 0.271 155 L C -0.740 175.793 176.870 -0.562 0.000 0.993 155 L CA -0.829 53.737 54.840 -0.456 0.000 0.819 155 L CB 2.395 44.311 42.059 -0.239 0.000 1.294 155 L HN 0.550 nan 8.230 nan 0.000 0.414 156 E N 1.836 121.787 120.200 -0.414 0.000 2.191 156 E HA 0.629 4.958 4.350 -0.035 0.000 0.274 156 E C -0.997 175.498 176.600 -0.175 0.000 0.948 156 E CA -0.645 55.585 56.400 -0.282 0.000 0.802 156 E CB 2.379 31.991 29.700 -0.147 0.000 1.137 156 E HN 0.709 nan 8.360 nan 0.000 0.397 157 C N -0.164 119.043 119.300 -0.156 0.000 3.332 157 C HA 0.836 5.275 4.460 -0.035 0.000 0.329 157 C C -0.761 174.176 174.990 -0.088 0.000 1.434 157 C CA -0.860 58.093 59.018 -0.107 0.000 1.314 157 C CB 1.422 29.097 27.740 -0.109 0.000 1.664 157 C HN 0.613 nan 8.230 nan 0.000 0.457 158 S N -0.245 115.416 115.700 -0.064 0.000 2.736 158 S HA 0.633 5.082 4.470 -0.035 0.000 0.285 158 S C 0.551 175.111 174.600 -0.066 0.000 1.163 158 S CA 0.342 58.496 58.200 -0.078 0.000 1.025 158 S CB 1.327 64.469 63.200 -0.097 0.000 1.030 158 S HN 2.068 nan 8.310 nan 0.000 0.486 159 A N 4.780 127.574 122.820 -0.044 0.000 1.972 159 A HA 0.052 4.351 4.320 -0.035 0.000 0.219 159 A C 1.873 179.359 177.584 -0.164 0.000 1.169 159 A CA 1.324 53.386 52.037 0.042 0.000 0.635 159 A CB -0.630 18.517 19.000 0.245 0.000 0.810 159 A HN 0.884 nan 8.150 nan 0.000 0.446 160 L N -0.180 120.693 121.223 -0.583 0.000 2.027 160 L HA -0.132 4.187 4.340 -0.035 0.000 0.206 160 L C 2.765 179.417 176.870 -0.365 0.000 1.074 160 L CA 2.231 56.507 54.840 -0.940 0.000 0.745 160 L CB -0.238 41.280 42.059 -0.901 0.000 0.898 160 L HN 0.583 nan 8.230 nan 0.000 0.433 161 T N -4.839 109.582 114.554 -0.221 0.000 3.057 161 T HA 0.032 4.361 4.350 -0.035 0.000 0.254 161 T C 1.129 175.795 174.700 -0.057 0.000 1.094 161 T CA 0.431 62.462 62.100 -0.115 0.000 1.088 161 T CB 0.321 69.132 68.868 -0.094 0.000 0.934 161 T HN 0.520 nan 8.240 nan 0.000 0.497 162 Q N -0.439 119.337 119.800 -0.041 0.000 2.342 162 Q HA -0.157 4.162 4.340 -0.035 0.000 0.196 162 Q C -0.306 175.706 176.000 0.019 0.000 0.629 162 Q CA 0.529 56.342 55.803 0.017 0.000 1.365 162 Q CB -1.238 27.519 28.738 0.033 0.000 1.406 162 Q HN 0.616 nan 8.270 nan 0.000 0.840 163 R N 0.107 120.600 120.500 -0.012 0.000 2.421 163 R HA 0.229 4.548 4.340 -0.035 0.000 0.305 163 R C 1.321 177.611 176.300 -0.017 0.000 1.039 163 R CA 1.183 57.275 56.100 -0.013 0.000 1.003 163 R CB 0.258 30.540 30.300 -0.029 0.000 0.959 163 R HN 0.436 nan 8.270 nan 0.000 0.427 164 G N 2.093 110.889 108.800 -0.007 0.000 2.234 164 G HA2 -0.304 3.635 3.960 -0.035 0.000 0.235 164 G HA3 -0.304 3.635 3.960 -0.035 0.000 0.235 164 G C 0.829 175.721 174.900 -0.012 0.000 0.997 164 G CA 0.037 45.120 45.100 -0.027 0.000 0.623 164 G HN 0.529 nan 8.290 nan 0.000 0.514 165 L N 0.483 121.735 121.223 0.049 0.000 1.971 165 L HA -0.150 4.169 4.340 -0.035 0.000 0.215 165 L C 3.070 180.054 176.870 0.190 0.000 1.072 165 L CA 2.561 57.485 54.840 0.139 0.000 0.758 165 L CB -0.543 41.672 42.059 0.259 0.000 0.889 165 L HN 0.332 nan 8.230 nan 0.000 0.433 166 K N -0.886 119.649 120.400 0.225 0.000 2.097 166 K HA -0.141 4.158 4.320 -0.035 0.000 0.206 166 K C 1.982 178.661 176.600 0.131 0.000 1.049 166 K CA 1.798 58.242 56.287 0.261 0.000 0.933 166 K CB -0.411 32.221 32.500 0.220 0.000 0.717 166 K HN 0.353 nan 8.250 nan 0.000 0.442 167 T N 1.480 116.065 114.554 0.052 0.000 2.746 167 T HA -0.101 4.228 4.350 -0.035 0.000 0.267 167 T C 2.123 176.785 174.700 -0.063 0.000 1.039 167 T CA 1.096 63.196 62.100 0.000 0.000 1.142 167 T CB -0.234 68.621 68.868 -0.021 0.000 0.866 167 T HN -0.051 nan 8.240 nan 0.000 0.444 168 V N 0.951 120.776 119.914 -0.148 0.000 2.231 168 V HA -0.187 3.912 4.120 -0.035 0.000 0.248 168 V C 2.104 177.960 176.094 -0.398 0.000 1.054 168 V CA 1.893 63.989 62.300 -0.340 0.000 1.015 168 V CB -0.750 30.731 31.823 -0.569 0.000 0.638 168 V HN 0.456 nan 8.190 nan 0.000 0.444 169 F N -0.152 119.642 119.950 -0.261 0.000 2.367 169 F HA -0.043 4.467 4.527 -0.028 0.000 0.298 169 F C 2.171 177.902 175.800 -0.114 0.000 1.094 169 F CA 1.127 58.962 58.000 -0.275 0.000 1.409 169 F CB -0.562 38.047 39.000 -0.651 0.000 1.064 169 F HN 0.161 nan 8.300 nan 0.000 0.528 170 D N 0.401 120.854 120.400 0.087 0.000 2.092 170 D HA -0.146 4.473 4.640 -0.035 0.000 0.193 170 D C 2.190 178.512 176.300 0.036 0.000 0.994 170 D CA 1.273 55.318 54.000 0.075 0.000 0.828 170 D CB -0.200 40.639 40.800 0.065 0.000 0.963 170 D HN 0.147 nan 8.370 nan 0.000 0.450 171 E N 0.364 120.563 120.200 -0.002 0.000 2.150 171 E HA -0.088 4.241 4.350 -0.035 0.000 0.193 171 E C 2.057 178.652 176.600 -0.008 0.000 0.985 171 E CA 0.745 57.140 56.400 -0.009 0.000 0.814 171 E CB -0.287 29.395 29.700 -0.029 0.000 0.752 171 E HN 0.226 nan 8.360 nan 0.000 0.466 172 A N 1.212 124.014 122.820 -0.030 0.000 1.940 172 A HA -0.158 4.141 4.320 -0.035 0.000 0.219 172 A C 2.289 179.889 177.584 0.027 0.000 1.176 172 A CA 1.119 53.147 52.037 -0.015 0.000 0.631 172 A CB -0.559 18.415 19.000 -0.043 0.000 0.814 172 A HN 0.174 nan 8.150 nan 0.000 0.446 173 I N -1.315 119.284 120.570 0.048 0.000 2.333 173 I HA -0.177 3.972 4.170 -0.035 0.000 0.246 173 I C 2.651 178.793 176.117 0.042 0.000 1.106 173 I CA 0.872 62.206 61.300 0.057 0.000 1.411 173 I CB -0.329 37.717 38.000 0.077 0.000 1.082 173 I HN 0.268 nan 8.210 nan 0.000 0.420 174 R N 0.977 121.498 120.500 0.036 0.000 2.152 174 R HA -0.072 4.247 4.340 -0.035 0.000 0.232 174 R C 2.125 178.441 176.300 0.027 0.000 1.117 174 R CA 1.259 57.377 56.100 0.030 0.000 0.981 174 R CB -0.338 29.978 30.300 0.026 0.000 0.870 174 R HN 0.309 nan 8.270 nan 0.000 0.451 175 A N 0.749 123.584 122.820 0.026 0.000 2.239 175 A HA 0.095 4.394 4.320 -0.035 0.000 0.209 175 A C 0.830 178.432 177.584 0.029 0.000 1.171 175 A CA 0.406 52.460 52.037 0.027 0.000 0.768 175 A CB 0.147 19.164 19.000 0.028 0.000 0.790 175 A HN -0.006 nan 8.150 nan 0.000 0.478 176 V N 0.000 119.931 119.914 0.028 0.000 2.409 176 V HA 0.000 4.099 4.120 -0.035 0.000 0.244 176 V CA 0.000 62.316 62.300 0.026 0.000 1.235 176 V CB 0.000 31.839 31.823 0.026 0.000 1.184 176 V HN 0.000 nan 8.190 nan 0.000 0.556