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 1zho_1_E DATA FIRST_RESID 1 DATA SEQUENCE PKHGKRYRAL LEKVDPNKIY TIDEAAHLVK ELATAKFDET VEVHAKLGID DATA SEQUENCE PRRSDQNVRG TVSLPHGLGK QVRVLAIAKG EKIKEAEEAG ADYVGGEEII DATA SEQUENCE QKILDGWXDF DAVVATPDVX GAVGSKLGRI LGPRGLLPNP KAGTVGFNIG DATA SEQUENCE EIIREIKAGR IEFRNDKTGA IHAPVGKASF PPEKLADNIR AFIRALEAHK DATA SEQUENCE PEGAKGTFLR SVYVTTTXGP SVRINPHS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.977 177.300 -0.538 0.000 1.155 1 P CA 0.000 62.891 63.100 -0.348 0.000 0.800 1 P CB 0.000 31.488 31.700 -0.353 0.000 0.726 2 K N 2.687 122.895 120.400 -0.319 0.000 2.405 2 K HA 0.048 4.369 4.320 0.001 0.000 0.273 2 K C -0.145 176.259 176.600 -0.327 0.000 1.116 2 K CA 0.777 56.917 56.287 -0.244 0.000 1.155 2 K CB -0.292 32.130 32.500 -0.129 0.000 0.858 2 K HN 0.296 nan 8.250 nan 0.000 0.477 3 H N 2.071 121.077 119.070 -0.107 0.000 2.467 3 H HA 0.285 4.842 4.556 0.001 0.000 0.331 3 H C 0.376 175.684 175.328 -0.032 0.000 1.120 3 H CA -0.362 55.590 56.048 -0.159 0.000 1.270 3 H CB 1.505 31.130 29.762 -0.229 0.000 1.466 3 H HN 0.808 nan 8.280 nan 0.000 0.504 4 G N 1.346 110.220 108.800 0.123 0.000 2.378 4 G HA2 0.027 3.987 3.960 0.001 0.000 0.255 4 G HA3 0.027 3.987 3.960 0.001 0.000 0.255 4 G C 1.127 176.118 174.900 0.152 0.000 1.270 4 G CA -0.456 44.707 45.100 0.106 0.000 0.876 4 G HN 0.722 nan 8.290 nan 0.000 0.521 5 K N 2.319 122.783 120.400 0.108 0.000 2.207 5 K HA -0.291 4.029 4.320 0.001 0.000 0.208 5 K C 2.034 178.686 176.600 0.086 0.000 1.046 5 K CA 1.453 57.797 56.287 0.095 0.000 0.929 5 K CB -0.118 32.416 32.500 0.057 0.000 0.720 5 K HN 0.453 nan 8.250 nan 0.000 0.463 6 R N 0.159 120.709 120.500 0.083 0.000 2.117 6 R HA -0.218 4.123 4.340 0.001 0.000 0.243 6 R C 2.093 178.427 176.300 0.057 0.000 1.143 6 R CA 1.920 58.055 56.100 0.057 0.000 0.968 6 R CB -0.378 29.957 30.300 0.059 0.000 0.863 6 R HN 0.574 nan 8.270 nan 0.000 0.444 7 Y N 0.624 120.913 120.300 -0.019 0.000 2.286 7 Y HA -0.038 4.513 4.550 0.001 0.000 0.293 7 Y C 2.190 178.043 175.900 -0.079 0.000 1.124 7 Y CA 1.219 59.280 58.100 -0.066 0.000 1.178 7 Y CB 0.036 38.448 38.460 -0.079 0.000 1.010 7 Y HN -0.057 nan 8.280 nan 0.000 0.536 8 R N 0.093 120.676 120.500 0.139 0.000 2.193 8 R HA -0.153 4.188 4.340 0.001 0.000 0.229 8 R C 2.312 178.589 176.300 -0.038 0.000 1.110 8 R CA 0.846 56.987 56.100 0.069 0.000 0.988 8 R CB -0.368 29.998 30.300 0.110 0.000 0.871 8 R HN 0.464 nan 8.270 nan 0.000 0.458 9 A N 1.266 124.055 122.820 -0.053 0.000 1.840 9 A HA -0.081 4.240 4.320 0.001 0.000 0.214 9 A C 2.090 179.603 177.584 -0.119 0.000 1.198 9 A CA 0.832 52.831 52.037 -0.064 0.000 0.608 9 A CB -0.529 18.445 19.000 -0.044 0.000 0.839 9 A HN 0.166 nan 8.150 nan 0.000 0.443 10 L N -0.289 120.821 121.223 -0.189 0.000 2.263 10 L HA -0.202 4.139 4.340 0.001 0.000 0.216 10 L C 2.411 179.116 176.870 -0.274 0.000 1.111 10 L CA 0.748 55.444 54.840 -0.240 0.000 0.773 10 L CB -0.781 41.078 42.059 -0.333 0.000 0.906 10 L HN 0.363 nan 8.230 nan 0.000 0.439 11 L N -0.198 120.838 121.223 -0.313 0.000 2.127 11 L HA -0.218 4.123 4.340 0.001 0.000 0.211 11 L C 2.492 179.290 176.870 -0.120 0.000 1.089 11 L CA 1.373 56.067 54.840 -0.244 0.000 0.757 11 L CB -0.324 41.634 42.059 -0.168 0.000 0.899 11 L HN 0.338 nan 8.230 nan 0.000 0.434 12 E N -0.160 119.989 120.200 -0.086 0.000 2.112 12 E HA -0.147 4.204 4.350 0.001 0.000 0.190 12 E C 1.783 178.366 176.600 -0.028 0.000 0.979 12 E CA 0.520 56.895 56.400 -0.042 0.000 0.814 12 E CB 0.037 29.719 29.700 -0.029 0.000 0.762 12 E HN 0.404 nan 8.360 nan 0.000 0.460 13 K N 1.065 121.440 120.400 -0.043 0.000 2.589 13 K HA -0.044 4.277 4.320 0.001 0.000 0.195 13 K C 0.616 177.230 176.600 0.023 0.000 1.040 13 K CA 0.491 56.769 56.287 -0.015 0.000 0.950 13 K CB -0.244 32.236 32.500 -0.034 0.000 0.781 13 K HN 0.071 nan 8.250 nan 0.000 0.486 14 V N -2.342 117.577 119.914 0.008 0.000 3.102 14 V HA 0.437 4.558 4.120 0.001 0.000 0.312 14 V C -1.567 174.575 176.094 0.080 0.000 1.135 14 V CA -1.376 60.955 62.300 0.052 0.000 1.022 14 V CB 2.270 34.042 31.823 -0.085 0.000 1.056 14 V HN -0.097 nan 8.190 nan 0.000 0.436 15 D N 2.358 122.867 120.400 0.181 0.000 2.462 15 D HA 0.553 5.194 4.640 0.001 0.000 0.245 15 D C -1.857 174.519 176.300 0.127 0.000 1.122 15 D CA -1.895 52.202 54.000 0.160 0.000 0.864 15 D CB 2.249 43.169 40.800 0.201 0.000 1.098 15 D HN 0.486 nan 8.370 nan 0.000 0.541 16 P HA 0.007 nan 4.420 nan 0.000 0.251 16 P C -0.149 177.187 177.300 0.060 0.000 1.251 16 P CA 0.346 63.468 63.100 0.037 0.000 0.763 16 P CB 0.406 32.126 31.700 0.033 0.000 1.067 17 N N -0.296 118.454 118.700 0.084 0.000 2.503 17 N HA 0.019 4.760 4.740 0.001 0.000 0.210 17 N C 0.737 176.300 175.510 0.089 0.000 1.077 17 N CA 0.006 53.098 53.050 0.070 0.000 0.855 17 N CB 0.319 38.839 38.487 0.055 0.000 1.323 17 N HN 0.189 nan 8.380 nan 0.000 0.452 18 K N 1.896 122.389 120.400 0.154 0.000 2.378 18 K HA 0.138 4.459 4.320 0.001 0.000 0.288 18 K C -0.593 176.178 176.600 0.284 0.000 1.057 18 K CA -0.199 56.192 56.287 0.173 0.000 0.971 18 K CB 0.270 32.850 32.500 0.134 0.000 0.975 18 K HN -0.111 nan 8.250 nan 0.000 0.475 19 I N 6.920 127.574 120.570 0.141 0.000 2.293 19 I HA 0.040 4.210 4.170 0.001 0.000 0.299 19 I C -0.107 176.117 176.117 0.177 0.000 1.153 19 I CA -0.181 61.177 61.300 0.097 0.000 1.302 19 I CB -0.557 37.444 38.000 0.001 0.000 1.460 19 I HN 0.469 nan 8.210 nan 0.000 0.552 20 Y N 3.577 123.843 120.300 -0.056 0.000 2.151 20 Y HA 0.119 4.669 4.550 0.001 0.000 0.367 20 Y C 1.512 177.396 175.900 -0.027 0.000 1.247 20 Y CA -0.356 57.725 58.100 -0.032 0.000 1.655 20 Y CB -0.065 38.382 38.460 -0.021 0.000 1.401 20 Y HN 0.566 nan 8.280 nan 0.000 0.725 21 T N -2.768 111.883 114.554 0.162 0.000 2.942 21 T HA 0.461 4.811 4.350 0.001 0.000 0.289 21 T C 0.890 175.659 174.700 0.115 0.000 1.044 21 T CA -0.772 61.385 62.100 0.095 0.000 1.023 21 T CB 0.765 69.667 68.868 0.056 0.000 1.123 21 T HN 0.476 nan 8.240 nan 0.000 0.512 22 I N 0.641 121.263 120.570 0.087 0.000 2.657 22 I HA -0.124 4.047 4.170 0.001 0.000 0.261 22 I C 1.211 177.387 176.117 0.098 0.000 1.212 22 I CA 1.329 62.680 61.300 0.086 0.000 1.453 22 I CB -0.441 37.605 38.000 0.077 0.000 1.092 22 I HN 0.695 nan 8.210 nan 0.000 0.452 23 D N 0.282 120.754 120.400 0.120 0.000 2.414 23 D HA -0.076 4.565 4.640 0.001 0.000 0.237 23 D C 2.000 178.466 176.300 0.276 0.000 0.975 23 D CA 0.506 54.614 54.000 0.179 0.000 0.917 23 D CB -0.101 40.800 40.800 0.169 0.000 1.061 23 D HN 0.197 nan 8.370 nan 0.000 0.480 24 E N 1.007 121.318 120.200 0.185 0.000 2.097 24 E HA -0.216 4.135 4.350 0.001 0.000 0.196 24 E C 2.021 178.774 176.600 0.254 0.000 1.000 24 E CA 1.259 57.758 56.400 0.164 0.000 0.804 24 E CB -0.148 29.575 29.700 0.038 0.000 0.740 24 E HN 0.250 nan 8.360 nan 0.000 0.454 25 A N 1.266 124.238 122.820 0.253 0.000 1.897 25 A HA -0.001 4.320 4.320 0.001 0.000 0.215 25 A C 2.393 180.047 177.584 0.116 0.000 1.181 25 A CA 1.377 53.535 52.037 0.202 0.000 0.620 25 A CB -0.585 18.499 19.000 0.141 0.000 0.821 25 A HN 0.285 nan 8.150 nan 0.000 0.443 26 A N -0.950 121.921 122.820 0.085 0.000 1.978 26 A HA -0.210 4.110 4.320 0.001 0.000 0.220 26 A C 1.948 179.480 177.584 -0.087 0.000 1.170 26 A CA 1.581 53.605 52.037 -0.021 0.000 0.636 26 A CB -0.878 18.070 19.000 -0.085 0.000 0.810 26 A HN 0.709 nan 8.150 nan 0.000 0.448 27 H N -2.053 117.050 119.070 0.054 0.000 2.544 27 H HA 0.074 4.631 4.556 0.001 0.000 0.269 27 H C 1.647 176.998 175.328 0.039 0.000 0.970 27 H CA 0.960 57.033 56.048 0.041 0.000 1.219 27 H CB 0.209 29.990 29.762 0.032 0.000 1.421 27 H HN 0.422 nan 8.280 nan 0.000 0.555 28 L N 0.939 122.257 121.223 0.158 0.000 2.341 28 L HA -0.020 4.321 4.340 0.001 0.000 0.214 28 L C 2.110 179.006 176.870 0.044 0.000 1.115 28 L CA 0.684 55.588 54.840 0.107 0.000 0.820 28 L CB -0.472 41.669 42.059 0.137 0.000 0.944 28 L HN -0.110 nan 8.230 nan 0.000 0.452 29 V N 1.067 120.997 119.914 0.027 0.000 2.231 29 V HA -0.362 3.759 4.120 0.001 0.000 0.250 29 V C 2.641 178.722 176.094 -0.023 0.000 1.058 29 V CA 2.300 64.595 62.300 -0.009 0.000 1.022 29 V CB -1.122 30.691 31.823 -0.017 0.000 0.640 29 V HN 0.585 nan 8.190 nan 0.000 0.445 30 K N 0.979 121.375 120.400 -0.007 0.000 2.442 30 K HA -0.173 4.148 4.320 0.001 0.000 0.198 30 K C 1.061 177.647 176.600 -0.023 0.000 1.044 30 K CA 1.352 57.630 56.287 -0.014 0.000 0.948 30 K CB -0.549 31.955 32.500 0.008 0.000 0.762 30 K HN 0.616 nan 8.250 nan 0.000 0.472 31 E N 0.515 120.705 120.200 -0.015 0.000 2.423 31 E HA 0.251 4.601 4.350 0.001 0.000 0.198 31 E C 0.475 177.047 176.600 -0.048 0.000 1.038 31 E CA -0.109 56.278 56.400 -0.022 0.000 1.011 31 E CB 0.132 29.832 29.700 0.001 0.000 1.118 31 E HN 0.176 nan 8.360 nan 0.000 0.451 32 L N -1.041 120.143 121.223 -0.066 0.000 3.699 32 L HA 0.312 4.653 4.340 0.001 0.000 0.344 32 L C 0.847 177.654 176.870 -0.105 0.000 1.196 32 L CA -0.094 54.690 54.840 -0.093 0.000 1.202 32 L CB 0.798 42.803 42.059 -0.089 0.000 1.592 32 L HN 0.002 nan 8.230 nan 0.000 0.631 33 A N 0.622 123.377 122.820 -0.108 0.000 3.258 33 A HA 0.299 4.620 4.320 0.001 0.000 0.275 33 A C 1.392 178.877 177.584 -0.164 0.000 1.452 33 A CA 0.163 52.108 52.037 -0.154 0.000 1.120 33 A CB -0.862 18.043 19.000 -0.159 0.000 1.107 33 A HN 0.308 nan 8.150 nan 0.000 0.651 34 T N -2.170 112.306 114.554 -0.130 0.000 3.227 34 T HA 0.364 4.714 4.350 0.001 0.000 0.257 34 T C 0.897 175.531 174.700 -0.110 0.000 1.162 34 T CA 0.523 62.562 62.100 -0.102 0.000 1.051 34 T CB -0.447 68.379 68.868 -0.069 0.000 0.953 34 T HN 0.655 nan 8.240 nan 0.000 0.535 35 A N 1.528 124.229 122.820 -0.198 0.000 2.310 35 A HA 0.434 4.754 4.320 0.001 0.000 0.260 35 A C 0.750 178.240 177.584 -0.158 0.000 1.112 35 A CA -0.695 51.225 52.037 -0.195 0.000 0.804 35 A CB 0.330 19.087 19.000 -0.406 0.000 1.081 35 A HN 0.410 nan 8.150 nan 0.000 0.499 36 K N 0.199 120.619 120.400 0.034 0.000 3.226 36 K HA 0.329 4.650 4.320 0.001 0.000 0.268 36 K C -1.254 175.496 176.600 0.249 0.000 1.217 36 K CA 0.268 56.621 56.287 0.110 0.000 1.242 36 K CB -0.774 31.806 32.500 0.134 0.000 1.389 36 K HN 0.510 nan 8.250 nan 0.000 0.406 37 F N -3.517 116.433 119.950 -0.000 0.000 2.740 37 F HA 0.129 4.657 4.527 0.001 0.000 0.312 37 F C -1.414 174.381 175.800 -0.007 0.000 1.121 37 F CA -1.757 56.242 58.000 -0.003 0.000 0.977 37 F CB 0.597 39.594 39.000 -0.005 0.000 1.265 37 F HN -0.199 nan 8.300 nan 0.000 0.443 38 D N 3.113 123.514 120.400 0.002 0.000 2.356 38 D HA 0.138 4.779 4.640 0.001 0.000 0.272 38 D C 0.242 176.467 176.300 -0.125 0.000 1.337 38 D CA 0.768 54.714 54.000 -0.091 0.000 0.970 38 D CB 0.582 41.388 40.800 0.011 0.000 1.092 38 D HN 0.644 nan 8.370 nan 0.000 0.516 39 E N 1.437 121.402 120.200 -0.390 0.000 2.718 39 E HA 0.197 4.548 4.350 0.001 0.000 0.263 39 E C -0.124 176.429 176.600 -0.079 0.000 1.434 39 E CA 0.193 56.427 56.400 -0.276 0.000 1.106 39 E CB 0.513 30.015 29.700 -0.331 0.000 1.029 39 E HN 0.355 nan 8.360 nan 0.000 0.631 40 T N 0.274 114.802 114.554 -0.044 0.000 2.886 40 T HA 0.353 4.704 4.350 0.001 0.000 0.292 40 T C -0.745 173.898 174.700 -0.096 0.000 1.012 40 T CA -0.754 61.295 62.100 -0.084 0.000 0.982 40 T CB 1.397 70.245 68.868 -0.034 0.000 1.018 40 T HN 0.152 nan 8.240 nan 0.000 0.451 41 V N 3.158 122.983 119.914 -0.149 0.000 2.785 41 V HA 0.647 4.768 4.120 0.001 0.000 0.300 41 V C 0.198 176.223 176.094 -0.115 0.000 1.062 41 V CA -0.555 61.675 62.300 -0.116 0.000 1.029 41 V CB 1.019 32.762 31.823 -0.134 0.000 1.024 41 V HN 1.034 nan 8.190 nan 0.000 0.477 42 E N 1.350 121.500 120.200 -0.083 0.000 2.407 42 E HA 0.701 5.052 4.350 0.001 0.000 0.279 42 E C -2.106 174.427 176.600 -0.112 0.000 1.012 42 E CA -0.918 55.394 56.400 -0.146 0.000 0.800 42 E CB 2.213 31.839 29.700 -0.123 0.000 1.276 42 E HN 0.248 nan 8.360 nan 0.000 0.452 43 V N 1.402 121.165 119.914 -0.252 0.000 2.628 43 V HA 0.424 4.545 4.120 0.001 0.000 0.306 43 V C -0.604 175.415 176.094 -0.125 0.000 1.045 43 V CA -0.695 61.570 62.300 -0.058 0.000 0.905 43 V CB 1.571 33.447 31.823 0.089 0.000 0.997 43 V HN 0.627 nan 8.190 nan 0.000 0.436 44 H N 2.568 121.772 119.070 0.224 0.000 2.589 44 H HA 0.796 5.352 4.556 0.001 0.000 0.351 44 H C -0.373 175.098 175.328 0.239 0.000 1.074 44 H CA -0.305 55.894 56.048 0.251 0.000 1.203 44 H CB 2.303 32.166 29.762 0.167 0.000 1.558 44 H HN 0.831 nan 8.280 nan 0.000 0.522 45 A N 2.791 125.759 122.820 0.246 0.000 2.449 45 A HA 0.469 4.790 4.320 0.001 0.000 0.302 45 A C -0.852 176.750 177.584 0.030 0.000 1.048 45 A CA -0.801 51.306 52.037 0.117 0.000 0.708 45 A CB 2.091 21.084 19.000 -0.011 0.000 1.274 45 A HN 0.460 nan 8.150 nan 0.000 0.410 46 K N 2.069 122.474 120.400 0.008 0.000 2.240 46 K HA 0.645 4.966 4.320 0.001 0.000 0.271 46 K C -1.098 175.410 176.600 -0.153 0.000 1.018 46 K CA -0.219 56.045 56.287 -0.038 0.000 0.874 46 K CB 0.269 32.776 32.500 0.011 0.000 1.098 46 K HN 0.598 nan 8.250 nan 0.000 0.458 47 L N 2.473 123.566 121.223 -0.216 0.000 2.343 47 L HA 0.497 4.837 4.340 0.001 0.000 0.275 47 L C 1.103 177.853 176.870 -0.200 0.000 1.056 47 L CA -1.112 53.499 54.840 -0.382 0.000 0.804 47 L CB 1.707 43.500 42.059 -0.443 0.000 1.203 47 L HN 0.837 nan 8.230 nan 0.000 0.440 48 G N 3.360 112.058 108.800 -0.170 0.000 3.717 48 G HA2 0.432 4.393 3.960 0.001 0.000 0.258 48 G HA3 0.432 4.393 3.960 0.001 0.000 0.258 48 G C 0.041 174.971 174.900 0.050 0.000 1.088 48 G CA -0.166 44.927 45.100 -0.013 0.000 1.737 48 G HN 0.549 nan 8.290 nan 0.000 0.648 49 I N -3.448 117.138 120.570 0.026 0.000 3.133 49 I HA 0.628 4.799 4.170 0.001 0.000 0.311 49 I C -1.246 174.892 176.117 0.035 0.000 1.072 49 I CA -1.367 59.968 61.300 0.059 0.000 1.015 49 I CB 2.469 40.512 38.000 0.072 0.000 1.233 49 I HN -0.148 nan 8.210 nan 0.000 0.473 50 D N 2.810 123.233 120.400 0.039 0.000 2.467 50 D HA 0.367 5.007 4.640 0.001 0.000 0.220 50 D C -1.933 174.382 176.300 0.025 0.000 1.103 50 D CA -2.301 51.716 54.000 0.028 0.000 0.886 50 D CB 1.552 42.369 40.800 0.029 0.000 1.025 50 D HN 0.261 nan 8.370 nan 0.000 0.514 51 P HA -0.098 nan 4.420 nan 0.000 0.220 51 P C 0.630 177.940 177.300 0.016 0.000 1.144 51 P CA 0.911 64.020 63.100 0.016 0.000 0.800 51 P CB 0.238 31.944 31.700 0.010 0.000 0.772 52 R N -0.340 120.170 120.500 0.016 0.000 2.328 52 R HA 0.060 4.401 4.340 0.001 0.000 0.200 52 R C 0.590 176.899 176.300 0.016 0.000 0.983 52 R CA 0.237 56.345 56.100 0.014 0.000 1.062 52 R CB -0.485 29.823 30.300 0.013 0.000 0.956 52 R HN 0.339 nan 8.270 nan 0.000 0.479 53 R N -1.720 118.791 120.500 0.020 0.000 2.510 53 R HA 0.373 4.714 4.340 0.001 0.000 0.294 53 R C -0.060 176.254 176.300 0.024 0.000 1.056 53 R CA -0.487 55.625 56.100 0.020 0.000 0.918 53 R CB 1.463 31.776 30.300 0.022 0.000 1.187 53 R HN -0.203 nan 8.270 nan 0.000 0.437 54 S N 2.001 117.713 115.700 0.020 0.000 2.393 54 S HA -0.319 4.152 4.470 0.001 0.000 0.235 54 S C 1.241 175.858 174.600 0.028 0.000 1.061 54 S CA 2.187 60.399 58.200 0.020 0.000 1.129 54 S CB -0.487 62.722 63.200 0.015 0.000 1.011 54 S HN 0.937 nan 8.310 nan 0.000 0.436 55 D N 0.775 121.192 120.400 0.029 0.000 2.393 55 D HA -0.192 4.449 4.640 0.001 0.000 0.220 55 D C 1.106 177.435 176.300 0.048 0.000 0.974 55 D CA 0.897 54.918 54.000 0.035 0.000 0.931 55 D CB -0.274 40.544 40.800 0.029 0.000 0.889 55 D HN 0.513 nan 8.370 nan 0.000 0.512 56 Q N -0.226 119.604 119.800 0.051 0.000 2.135 56 Q HA 0.198 4.539 4.340 0.001 0.000 0.222 56 Q C -0.295 175.751 176.000 0.077 0.000 0.808 56 Q CA -0.348 55.497 55.803 0.069 0.000 1.049 56 Q CB 0.647 29.423 28.738 0.063 0.000 1.168 56 Q HN 0.288 nan 8.270 nan 0.000 0.483 57 N N -0.077 118.661 118.700 0.064 0.000 2.424 57 N HA 0.257 4.998 4.740 0.001 0.000 0.257 57 N C -0.950 174.614 175.510 0.091 0.000 1.250 57 N CA -0.111 52.974 53.050 0.058 0.000 0.946 57 N CB 1.261 39.767 38.487 0.032 0.000 1.175 57 N HN -0.143 nan 8.380 nan 0.000 0.477 58 V N 1.836 121.807 119.914 0.094 0.000 2.376 58 V HA 0.384 4.505 4.120 0.001 0.000 0.287 58 V C -0.238 175.905 176.094 0.082 0.000 1.015 58 V CA -0.500 61.891 62.300 0.152 0.000 0.834 58 V CB 0.918 32.866 31.823 0.208 0.000 1.001 58 V HN 0.667 nan 8.190 nan 0.000 0.428 59 R N 3.499 123.930 120.500 -0.116 0.000 2.921 59 R HA 0.605 4.946 4.340 0.001 0.000 0.269 59 R C -0.195 175.654 176.300 -0.752 0.000 1.696 59 R CA 0.017 55.920 56.100 -0.329 0.000 1.161 59 R CB 1.317 31.514 30.300 -0.172 0.000 1.337 59 R HN 0.836 nan 8.270 nan 0.000 0.496 60 G N 0.456 108.329 108.800 -1.544 0.000 3.214 60 G HA2 0.573 4.534 3.960 0.001 0.000 0.188 60 G HA3 0.573 4.534 3.960 0.001 0.000 0.188 60 G C -0.949 173.253 174.900 -1.164 0.000 1.126 60 G CA -0.142 44.158 45.100 -1.333 0.000 0.796 60 G HN 0.433 nan 8.290 nan 0.000 0.631 61 T N -2.573 111.638 114.554 -0.571 0.000 2.932 61 T HA 0.616 4.967 4.350 0.001 0.000 0.318 61 T C -1.305 173.533 174.700 0.231 0.000 1.265 61 T CA -0.598 61.434 62.100 -0.114 0.000 1.036 61 T CB 1.554 70.389 68.868 -0.055 0.000 1.209 61 T HN 1.076 nan 8.240 nan 0.000 0.484 62 V N 0.629 120.742 119.914 0.332 0.000 2.588 62 V HA 0.701 4.822 4.120 0.001 0.000 0.304 62 V C 0.262 176.472 176.094 0.195 0.000 1.042 62 V CA -0.924 61.565 62.300 0.314 0.000 0.877 62 V CB 1.705 33.766 31.823 0.396 0.000 0.996 62 V HN 1.039 nan 8.190 nan 0.000 0.425 63 S N 4.627 120.410 115.700 0.139 0.000 2.439 63 S HA 0.580 5.051 4.470 0.001 0.000 0.282 63 S C -0.153 174.499 174.600 0.086 0.000 1.170 63 S CA -0.453 57.804 58.200 0.095 0.000 1.054 63 S CB -0.046 63.193 63.200 0.065 0.000 0.956 63 S HN 0.569 nan 8.310 nan 0.000 0.490 64 L N 6.869 128.143 121.223 0.085 0.000 2.426 64 L HA 0.217 4.558 4.340 0.001 0.000 0.271 64 L C -1.294 175.570 176.870 -0.011 0.000 1.169 64 L CA -1.635 53.248 54.840 0.071 0.000 0.836 64 L CB 0.508 42.632 42.059 0.108 0.000 1.112 64 L HN 0.484 nan 8.230 nan 0.000 0.465 65 P HA -0.161 nan 4.420 nan 0.000 0.215 65 P C 0.749 177.751 177.300 -0.497 0.000 1.153 65 P CA 1.498 64.380 63.100 -0.363 0.000 0.853 65 P CB 0.151 31.529 31.700 -0.536 0.000 0.788 66 H N -2.238 116.869 119.070 0.061 0.000 2.592 66 H HA 0.390 4.946 4.556 0.001 0.000 0.279 66 H C 1.269 176.652 175.328 0.091 0.000 1.089 66 H CA 0.536 56.601 56.048 0.027 0.000 1.150 66 H CB 0.019 29.753 29.762 -0.048 0.000 1.575 66 H HN 0.103 nan 8.280 nan 0.000 0.547 67 G N 1.124 110.029 108.800 0.175 0.000 2.804 67 G HA2 -0.277 3.683 3.960 0.001 0.000 0.230 67 G HA3 -0.277 3.683 3.960 0.001 0.000 0.230 67 G C 0.559 175.618 174.900 0.265 0.000 1.386 67 G CA -0.065 45.145 45.100 0.184 0.000 0.875 67 G HN 0.298 nan 8.290 nan 0.000 0.557 68 L N 1.291 122.626 121.223 0.188 0.000 2.554 68 L HA 0.402 4.743 4.340 0.001 0.000 0.225 68 L C 2.094 179.059 176.870 0.159 0.000 1.104 68 L CA 0.815 55.731 54.840 0.126 0.000 0.866 68 L CB -0.154 41.937 42.059 0.054 0.000 1.047 68 L HN 2.097 nan 8.230 nan 0.000 0.468 69 G N 1.968 110.922 108.800 0.257 0.000 2.367 69 G HA2 -0.316 3.644 3.960 0.001 0.000 0.295 69 G HA3 -0.316 3.644 3.960 0.001 0.000 0.295 69 G C -0.027 174.952 174.900 0.132 0.000 1.019 69 G CA 0.511 45.765 45.100 0.256 0.000 1.224 69 G HN 0.361 nan 8.290 nan 0.000 0.510 70 K N 0.409 120.867 120.400 0.098 0.000 2.610 70 K HA 0.210 4.531 4.320 0.001 0.000 0.274 70 K C 0.320 176.958 176.600 0.063 0.000 1.049 70 K CA -0.612 55.714 56.287 0.066 0.000 0.945 70 K CB 0.844 33.370 32.500 0.043 0.000 1.313 70 K HN 0.399 nan 8.250 nan 0.000 0.463 71 Q N 1.231 121.067 119.800 0.059 0.000 2.428 71 Q HA 0.136 4.476 4.340 0.001 0.000 0.276 71 Q C -0.600 175.434 176.000 0.058 0.000 1.059 71 Q CA 0.106 55.944 55.803 0.058 0.000 0.923 71 Q CB 1.543 30.314 28.738 0.055 0.000 1.283 71 Q HN 0.350 nan 8.270 nan 0.000 0.447 72 V N 3.615 123.567 119.914 0.065 0.000 2.462 72 V HA 0.269 4.390 4.120 0.001 0.000 0.288 72 V C -0.895 175.257 176.094 0.096 0.000 1.020 72 V CA -0.693 61.650 62.300 0.071 0.000 0.857 72 V CB 1.274 33.134 31.823 0.063 0.000 1.013 72 V HN 0.702 nan 8.190 nan 0.000 0.431 73 R N 4.666 125.239 120.500 0.122 0.000 2.458 73 R HA 0.330 4.670 4.340 0.001 0.000 0.303 73 R C -0.751 175.673 176.300 0.206 0.000 1.013 73 R CA 0.009 56.226 56.100 0.196 0.000 1.026 73 R CB 0.825 31.269 30.300 0.239 0.000 0.948 73 R HN 0.568 nan 8.270 nan 0.000 0.417 74 V N 5.823 125.861 119.914 0.207 0.000 2.378 74 V HA 0.205 4.326 4.120 0.001 0.000 0.288 74 V C -0.427 175.774 176.094 0.177 0.000 1.016 74 V CA -0.904 61.484 62.300 0.147 0.000 0.840 74 V CB 1.414 33.291 31.823 0.091 0.000 0.994 74 V HN 0.492 nan 8.190 nan 0.000 0.431 75 L N 5.227 126.486 121.223 0.059 0.000 2.289 75 L HA 0.918 5.258 4.340 0.001 0.000 0.285 75 L C 0.160 177.009 176.870 -0.034 0.000 1.049 75 L CA 0.123 54.979 54.840 0.028 0.000 0.804 75 L CB 1.127 43.014 42.059 -0.286 0.000 1.195 75 L HN 0.743 nan 8.230 nan 0.000 0.428 76 A N 6.129 128.966 122.820 0.028 0.000 2.374 76 A HA 0.827 5.148 4.320 0.001 0.000 0.317 76 A C -0.865 176.723 177.584 0.006 0.000 1.094 76 A CA -0.523 51.516 52.037 0.002 0.000 0.765 76 A CB 0.957 19.971 19.000 0.023 0.000 1.268 76 A HN 0.698 nan 8.150 nan 0.000 0.438 77 I N 1.878 122.439 120.570 -0.014 0.000 2.521 77 I HA 0.535 4.706 4.170 0.001 0.000 0.277 77 I C 0.229 176.344 176.117 -0.004 0.000 1.054 77 I CA -0.079 61.217 61.300 -0.008 0.000 1.117 77 I CB 1.374 39.361 38.000 -0.023 0.000 1.217 77 I HN 0.755 nan 8.210 nan 0.000 0.469 78 A N 6.417 129.246 122.820 0.016 0.000 2.437 78 A HA 0.822 5.143 4.320 0.001 0.000 0.292 78 A C -0.924 176.685 177.584 0.043 0.000 1.173 78 A CA -0.716 51.342 52.037 0.033 0.000 0.785 78 A CB 2.271 21.300 19.000 0.047 0.000 1.351 78 A HN 0.498 nan 8.150 nan 0.000 0.431 79 K N -0.446 119.994 120.400 0.067 0.000 2.267 79 K HA 0.562 4.883 4.320 0.001 0.000 0.246 79 K C 0.849 177.482 176.600 0.056 0.000 0.954 79 K CA 0.468 56.792 56.287 0.061 0.000 0.824 79 K CB 1.729 34.274 32.500 0.075 0.000 1.167 79 K HN 1.548 nan 8.250 nan 0.000 0.431 80 G N 2.240 111.062 108.800 0.036 0.000 2.629 80 G HA2 -0.367 3.594 3.960 0.001 0.000 0.313 80 G HA3 -0.367 3.594 3.960 0.001 0.000 0.313 80 G C 0.544 175.457 174.900 0.023 0.000 1.217 80 G CA 0.726 45.840 45.100 0.024 0.000 0.994 80 G HN 0.720 nan 8.290 nan 0.000 0.549 81 E N 0.548 120.760 120.200 0.019 0.000 2.474 81 E HA 0.184 4.535 4.350 0.001 0.000 0.195 81 E C 2.158 178.774 176.600 0.028 0.000 1.039 81 E CA -0.086 56.324 56.400 0.017 0.000 0.881 81 E CB 0.198 29.902 29.700 0.006 0.000 0.970 81 E HN 0.284 nan 8.360 nan 0.000 0.486 82 K N 0.252 120.680 120.400 0.047 0.000 2.228 82 K HA -0.004 4.317 4.320 0.001 0.000 0.202 82 K C 1.760 178.391 176.600 0.052 0.000 1.051 82 K CA 0.541 56.868 56.287 0.067 0.000 0.960 82 K CB 0.070 32.643 32.500 0.123 0.000 0.743 82 K HN 0.258 nan 8.250 nan 0.000 0.458 83 I N 0.974 121.569 120.570 0.042 0.000 2.194 83 I HA -0.323 3.848 4.170 0.001 0.000 0.246 83 I C 2.541 178.674 176.117 0.026 0.000 1.093 83 I CA 1.422 62.741 61.300 0.032 0.000 1.355 83 I CB -0.276 37.740 38.000 0.026 0.000 1.046 83 I HN 0.118 nan 8.210 nan 0.000 0.413 84 K N 0.953 121.367 120.400 0.022 0.000 2.057 84 K HA -0.233 4.087 4.320 0.001 0.000 0.206 84 K C 2.152 178.764 176.600 0.020 0.000 1.050 84 K CA 1.522 57.819 56.287 0.017 0.000 0.935 84 K CB -0.060 32.448 32.500 0.013 0.000 0.715 84 K HN 0.299 nan 8.250 nan 0.000 0.439 85 E N -0.205 120.010 120.200 0.025 0.000 2.204 85 E HA -0.192 4.159 4.350 0.001 0.000 0.195 85 E C 1.514 178.131 176.600 0.029 0.000 0.990 85 E CA 1.025 57.442 56.400 0.028 0.000 0.821 85 E CB 0.001 29.724 29.700 0.037 0.000 0.750 85 E HN 0.393 nan 8.360 nan 0.000 0.477 86 A N 0.827 123.666 122.820 0.031 0.000 1.903 86 A HA -0.097 4.224 4.320 0.001 0.000 0.213 86 A C 1.849 179.449 177.584 0.026 0.000 1.185 86 A CA 1.055 53.110 52.037 0.030 0.000 0.628 86 A CB -0.257 18.763 19.000 0.033 0.000 0.830 86 A HN 0.289 nan 8.150 nan 0.000 0.446 87 E N 0.053 120.266 120.200 0.022 0.000 2.017 87 E HA -0.231 4.119 4.350 0.001 0.000 0.193 87 E C 2.020 178.626 176.600 0.011 0.000 0.997 87 E CA 1.240 57.649 56.400 0.014 0.000 0.804 87 E CB -0.325 29.379 29.700 0.008 0.000 0.757 87 E HN 0.808 nan 8.360 nan 0.000 0.448 88 E N 1.285 121.493 120.200 0.012 0.000 2.147 88 E HA -0.266 4.085 4.350 0.001 0.000 0.199 88 E C 1.979 178.587 176.600 0.014 0.000 1.005 88 E CA 1.307 57.714 56.400 0.011 0.000 0.810 88 E CB -0.148 29.559 29.700 0.012 0.000 0.736 88 E HN 0.236 nan 8.360 nan 0.000 0.460 89 A N 0.110 122.941 122.820 0.018 0.000 2.067 89 A HA 0.115 4.436 4.320 0.001 0.000 0.219 89 A C 1.884 179.480 177.584 0.021 0.000 1.158 89 A CA 1.376 53.426 52.037 0.021 0.000 0.661 89 A CB -0.393 18.622 19.000 0.025 0.000 0.801 89 A HN 0.647 nan 8.150 nan 0.000 0.452 90 G N -2.714 106.097 108.800 0.019 0.000 2.148 90 G HA2 0.240 4.201 3.960 0.001 0.000 0.157 90 G HA3 0.240 4.201 3.960 0.001 0.000 0.157 90 G C 0.338 175.252 174.900 0.024 0.000 1.012 90 G CA 0.134 45.245 45.100 0.018 0.000 0.677 90 G HN 1.400 nan 8.290 nan 0.000 0.506 91 A N -0.049 122.789 122.820 0.030 0.000 2.429 91 A HA 0.547 4.867 4.320 0.001 0.000 0.242 91 A C 1.187 178.792 177.584 0.036 0.000 1.088 91 A CA 0.891 52.957 52.037 0.049 0.000 0.784 91 A CB 0.328 19.363 19.000 0.059 0.000 1.038 91 A HN 0.207 nan 8.150 nan 0.000 0.501 92 D N -1.314 119.132 120.400 0.077 0.000 2.277 92 D HA 0.095 4.735 4.640 0.001 0.000 0.209 92 D C -0.734 175.454 176.300 -0.187 0.000 0.970 92 D CA 1.546 55.534 54.000 -0.020 0.000 0.874 92 D CB 0.171 41.046 40.800 0.126 0.000 0.982 92 D HN 0.554 nan 8.370 nan 0.000 0.504 93 Y N -0.204 120.173 120.300 0.127 0.000 2.433 93 Y HA 0.383 4.934 4.550 0.001 0.000 0.337 93 Y C -0.609 175.331 175.900 0.068 0.000 1.026 93 Y CA -0.920 57.252 58.100 0.119 0.000 1.037 93 Y CB 2.388 41.011 38.460 0.270 0.000 1.245 93 Y HN -0.401 nan 8.280 nan 0.000 0.443 94 V N 2.643 122.654 119.914 0.162 0.000 2.569 94 V HA 0.892 5.013 4.120 0.001 0.000 0.301 94 V C -0.073 176.053 176.094 0.053 0.000 1.044 94 V CA -0.326 62.027 62.300 0.090 0.000 0.874 94 V CB 1.281 33.137 31.823 0.054 0.000 1.002 94 V HN 1.002 nan 8.190 nan 0.000 0.424 95 G N 2.356 111.179 108.800 0.039 0.000 3.214 95 G HA2 0.927 4.887 3.960 0.001 0.000 0.188 95 G HA3 0.927 4.887 3.960 0.001 0.000 0.188 95 G C -0.103 174.804 174.900 0.012 0.000 1.126 95 G CA 0.101 45.209 45.100 0.014 0.000 0.796 95 G HN 1.134 nan 8.290 nan 0.000 0.631 96 G N -1.732 107.072 108.800 0.006 0.000 2.791 96 G HA2 0.424 4.384 3.960 0.001 0.000 0.158 96 G HA3 0.424 4.384 3.960 0.001 0.000 0.158 96 G C 0.226 175.130 174.900 0.007 0.000 1.193 96 G CA 0.320 45.425 45.100 0.008 0.000 1.032 96 G HN 0.286 nan 8.290 nan 0.000 0.557 97 E N 0.781 120.985 120.200 0.008 0.000 2.209 97 E HA -0.111 4.240 4.350 0.001 0.000 0.196 97 E C 2.142 178.745 176.600 0.006 0.000 0.993 97 E CA 1.769 58.173 56.400 0.008 0.000 0.819 97 E CB -0.227 29.478 29.700 0.008 0.000 0.745 97 E HN 0.658 nan 8.360 nan 0.000 0.477 98 E N 0.895 121.095 120.200 -0.001 0.000 2.047 98 E HA -0.121 4.229 4.350 0.001 0.000 0.191 98 E C 2.051 178.642 176.600 -0.015 0.000 0.987 98 E CA 0.553 56.947 56.400 -0.010 0.000 0.799 98 E CB -0.483 29.206 29.700 -0.018 0.000 0.752 98 E HN 0.160 nan 8.360 nan 0.000 0.449 99 I N 0.692 121.253 120.570 -0.015 0.000 2.454 99 I HA -0.170 4.001 4.170 0.001 0.000 0.254 99 I C 1.872 178.015 176.117 0.043 0.000 1.156 99 I CA 0.968 62.258 61.300 -0.015 0.000 1.433 99 I CB -0.003 37.993 38.000 -0.007 0.000 1.082 99 I HN 0.107 nan 8.210 nan 0.000 0.432 100 I N -0.242 120.351 120.570 0.038 0.000 2.142 100 I HA -0.333 3.838 4.170 0.001 0.000 0.240 100 I C 2.438 178.594 176.117 0.065 0.000 1.078 100 I CA 1.452 62.784 61.300 0.054 0.000 1.343 100 I CB -0.387 37.632 38.000 0.031 0.000 1.046 100 I HN 0.280 nan 8.210 nan 0.000 0.405 101 Q N 1.500 121.324 119.800 0.040 0.000 2.226 101 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 101 Q C 1.907 177.939 176.000 0.053 0.000 0.975 101 Q CA 1.670 57.496 55.803 0.039 0.000 0.866 101 Q CB -0.124 28.625 28.738 0.019 0.000 0.915 101 Q HN 0.360 nan 8.270 nan 0.000 0.440 102 K N -0.531 119.896 120.400 0.044 0.000 2.283 102 K HA -0.052 4.268 4.320 0.001 0.000 0.202 102 K C 1.806 178.527 176.600 0.201 0.000 1.048 102 K CA 1.184 57.492 56.287 0.035 0.000 0.948 102 K CB 0.005 32.437 32.500 -0.114 0.000 0.742 102 K HN 0.297 nan 8.250 nan 0.000 0.458 103 I N 0.639 121.370 120.570 0.269 0.000 2.400 103 I HA -0.187 3.984 4.170 0.001 0.000 0.248 103 I C 1.939 178.174 176.117 0.197 0.000 1.109 103 I CA 0.768 62.282 61.300 0.356 0.000 1.425 103 I CB -0.125 38.072 38.000 0.328 0.000 1.094 103 I HN 0.055 nan 8.210 nan 0.000 0.425 104 L N 0.538 121.839 121.223 0.130 0.000 2.127 104 L HA -0.227 4.114 4.340 0.001 0.000 0.211 104 L C 1.758 178.672 176.870 0.073 0.000 1.089 104 L CA 1.111 56.000 54.840 0.082 0.000 0.757 104 L CB -0.780 41.314 42.059 0.059 0.000 0.899 104 L HN 0.247 nan 8.230 nan 0.000 0.434 105 D N 0.063 120.514 120.400 0.085 0.000 2.351 105 D HA -0.046 4.594 4.640 0.001 0.000 0.216 105 D C 1.669 178.016 176.300 0.077 0.000 0.968 105 D CA 1.320 55.361 54.000 0.068 0.000 0.899 105 D CB 0.228 41.064 40.800 0.060 0.000 0.907 105 D HN 0.482 nan 8.370 nan 0.000 0.514 106 G N -0.871 107.991 108.800 0.103 0.000 2.273 106 G HA2 -0.186 3.775 3.960 0.001 0.000 0.162 106 G HA3 -0.186 3.775 3.960 0.001 0.000 0.162 106 G C -0.026 174.937 174.900 0.105 0.000 1.006 106 G CA -0.294 44.852 45.100 0.077 0.000 0.704 106 G HN 0.180 nan 8.290 nan 0.000 0.487 110 F N -1.976 117.704 119.950 -0.451 0.000 2.770 110 F HA 0.500 5.027 4.527 0.001 0.000 0.313 110 F C -0.382 175.320 175.800 -0.164 0.000 1.154 110 F CA -1.126 56.725 58.000 -0.247 0.000 0.923 110 F CB 0.798 39.612 39.000 -0.311 0.000 1.301 110 F HN -0.257 nan 8.300 nan 0.000 0.449 111 D N 0.626 121.160 120.400 0.224 0.000 2.417 111 D HA 0.586 5.227 4.640 0.001 0.000 0.207 111 D C -0.081 176.308 176.300 0.147 0.000 1.075 111 D CA 0.753 54.830 54.000 0.129 0.000 0.851 111 D CB 1.133 41.977 40.800 0.073 0.000 0.976 111 D HN 0.860 nan 8.370 nan 0.000 0.505 112 A N 0.094 123.014 122.820 0.167 0.000 2.599 112 A HA 0.572 4.893 4.320 0.001 0.000 0.294 112 A C -1.735 175.800 177.584 -0.082 0.000 1.055 112 A CA -0.681 51.387 52.037 0.051 0.000 0.683 112 A CB 1.131 20.151 19.000 0.032 0.000 1.278 112 A HN -0.069 nan 8.150 nan 0.000 0.412 113 V N 1.157 120.989 119.914 -0.137 0.000 2.588 113 V HA 0.763 4.884 4.120 0.001 0.000 0.304 113 V C 0.033 176.057 176.094 -0.117 0.000 1.042 113 V CA -0.511 61.657 62.300 -0.219 0.000 0.877 113 V CB 1.291 32.913 31.823 -0.335 0.000 0.996 113 V HN 1.577 nan 8.190 nan 0.000 0.425 114 V N 1.023 120.881 119.914 -0.092 0.000 2.960 114 V HA 1.117 5.238 4.120 0.001 0.000 0.315 114 V C -0.200 175.853 176.094 -0.069 0.000 1.087 114 V CA -0.590 61.670 62.300 -0.067 0.000 0.982 114 V CB 1.712 33.510 31.823 -0.041 0.000 1.039 114 V HN 1.583 nan 8.190 nan 0.000 0.437 115 A N 1.593 124.366 122.820 -0.077 0.000 2.608 115 A HA 0.872 5.192 4.320 0.001 0.000 0.292 115 A C -0.217 177.287 177.584 -0.132 0.000 1.066 115 A CA -0.107 51.880 52.037 -0.082 0.000 0.676 115 A CB 1.293 20.246 19.000 -0.078 0.000 1.277 115 A HN 1.891 nan 8.150 nan 0.000 0.413 116 T N -0.770 113.697 114.554 -0.146 0.000 2.882 116 T HA 0.516 4.867 4.350 0.001 0.000 0.287 116 T C -2.001 172.459 174.700 -0.401 0.000 1.014 116 T CA -1.265 60.639 62.100 -0.326 0.000 1.049 116 T CB 0.824 69.598 68.868 -0.156 0.000 1.001 116 T HN 0.224 nan 8.240 nan 0.000 0.525 117 P HA -0.052 nan 4.420 nan 0.000 0.219 117 P C 0.572 177.774 177.300 -0.163 0.000 1.146 117 P CA 0.932 63.764 63.100 -0.446 0.000 0.808 117 P CB -0.156 31.194 31.700 -0.584 0.000 0.779 118 D N -1.306 119.068 120.400 -0.042 0.000 2.352 118 D HA 0.050 4.691 4.640 0.001 0.000 0.236 118 D C 0.569 176.891 176.300 0.036 0.000 1.148 118 D CA -0.254 53.796 54.000 0.083 0.000 0.844 118 D CB -0.753 40.171 40.800 0.207 0.000 0.933 118 D HN 0.113 nan 8.370 nan 0.000 0.507 122 A N 0.878 123.697 122.820 -0.002 0.000 1.877 122 A HA 0.199 4.520 4.320 0.001 0.000 0.216 122 A C 2.536 180.119 177.584 -0.000 0.000 1.186 122 A CA 2.733 54.771 52.037 0.001 0.000 0.620 122 A CB -0.787 18.216 19.000 0.004 0.000 0.822 122 A HN 0.792 nan 8.150 nan 0.000 0.443 123 V N -0.066 119.844 119.914 -0.008 0.000 2.244 123 V HA -0.148 3.972 4.120 0.001 0.000 0.244 123 V C 2.850 178.939 176.094 -0.008 0.000 1.042 123 V CA 1.954 64.248 62.300 -0.010 0.000 1.006 123 V CB -1.725 30.083 31.823 -0.024 0.000 0.641 123 V HN 0.587 nan 8.190 nan 0.000 0.446 124 G N -0.557 108.235 108.800 -0.014 0.000 2.479 124 G HA2 -0.216 3.745 3.960 0.001 0.000 0.220 124 G HA3 -0.216 3.745 3.960 0.001 0.000 0.220 124 G C 1.703 176.601 174.900 -0.004 0.000 1.115 124 G CA 1.339 46.433 45.100 -0.011 0.000 0.757 124 G HN 0.539 nan 8.290 nan 0.000 0.560 125 S N 0.006 115.705 115.700 -0.002 0.000 2.404 125 S HA 0.068 4.539 4.470 0.001 0.000 0.223 125 S C 2.230 176.834 174.600 0.006 0.000 1.040 125 S CA 0.637 58.839 58.200 0.002 0.000 0.957 125 S CB 0.086 63.287 63.200 0.003 0.000 0.826 125 S HN 0.220 nan 8.310 nan 0.000 0.491 126 K N 1.527 121.933 120.400 0.009 0.000 2.054 126 K HA 0.248 4.569 4.320 0.001 0.000 0.207 126 K C 1.660 178.271 176.600 0.019 0.000 1.031 126 K CA 0.612 56.908 56.287 0.015 0.000 0.952 126 K CB -1.199 31.313 32.500 0.020 0.000 0.775 126 K HN 0.176 nan 8.250 nan 0.000 0.447 127 L N 1.702 122.938 121.223 0.021 0.000 2.549 127 L HA 0.030 4.370 4.340 0.001 0.000 0.229 127 L C 2.102 178.981 176.870 0.016 0.000 1.158 127 L CA 1.223 56.078 54.840 0.026 0.000 0.842 127 L CB -1.460 40.615 42.059 0.027 0.000 0.952 127 L HN 0.347 nan 8.230 nan 0.000 0.452 128 G N 0.663 109.468 108.800 0.008 0.000 2.475 128 G HA2 -0.279 3.682 3.960 0.001 0.000 0.220 128 G HA3 -0.279 3.682 3.960 0.001 0.000 0.220 128 G C 1.635 176.537 174.900 0.004 0.000 1.125 128 G CA 0.821 45.922 45.100 0.003 0.000 0.755 128 G HN 0.593 nan 8.290 nan 0.000 0.565 129 R N -0.911 119.593 120.500 0.007 0.000 2.393 129 R HA 0.446 4.787 4.340 0.001 0.000 0.244 129 R C 1.172 177.477 176.300 0.007 0.000 0.920 129 R CA -0.049 56.055 56.100 0.005 0.000 1.076 129 R CB 0.012 30.315 30.300 0.005 0.000 1.119 129 R HN 0.322 nan 8.270 nan 0.000 0.524 130 I N 0.504 121.083 120.570 0.014 0.000 3.578 130 I HA 0.047 4.218 4.170 0.001 0.000 0.238 130 I C 1.993 178.123 176.117 0.020 0.000 1.080 130 I CA 0.253 61.563 61.300 0.018 0.000 1.538 130 I CB -0.294 37.727 38.000 0.036 0.000 1.477 130 I HN -0.048 nan 8.210 nan 0.000 0.464 131 L N 0.631 121.875 121.223 0.036 0.000 2.141 131 L HA -0.071 4.270 4.340 0.001 0.000 0.209 131 L C 2.537 179.417 176.870 0.018 0.000 1.094 131 L CA 1.368 56.233 54.840 0.042 0.000 0.763 131 L CB -1.353 40.732 42.059 0.044 0.000 0.908 131 L HN 0.487 nan 8.230 nan 0.000 0.437 132 G N 1.627 110.433 108.800 0.009 0.000 2.599 132 G HA2 -0.272 3.688 3.960 0.001 0.000 0.219 132 G HA3 -0.272 3.688 3.960 0.001 0.000 0.219 132 G C -0.237 174.663 174.900 0.000 0.000 1.193 132 G CA 1.272 46.373 45.100 0.002 0.000 0.778 132 G HN 0.361 nan 8.290 nan 0.000 0.589 133 P HA -0.016 nan 4.420 nan 0.000 0.220 133 P C 1.248 178.545 177.300 -0.005 0.000 1.152 133 P CA 0.768 63.865 63.100 -0.004 0.000 0.812 133 P CB -0.032 31.664 31.700 -0.006 0.000 0.792 134 R N -0.112 120.385 120.500 -0.005 0.000 2.340 134 R HA 0.220 4.561 4.340 0.001 0.000 0.215 134 R C 1.336 177.637 176.300 0.001 0.000 1.017 134 R CA 0.523 56.619 56.100 -0.008 0.000 1.111 134 R CB -0.974 29.317 30.300 -0.014 0.000 1.049 134 R HN 0.195 nan 8.270 nan 0.000 0.490 135 G N 0.815 109.617 108.800 0.003 0.000 2.180 135 G HA2 -0.288 3.672 3.960 0.001 0.000 0.263 135 G HA3 -0.288 3.672 3.960 0.001 0.000 0.263 135 G C 0.564 175.468 174.900 0.006 0.000 0.989 135 G CA 0.379 45.481 45.100 0.003 0.000 0.692 135 G HN 0.400 nan 8.290 nan 0.000 0.526 136 L N -0.888 120.345 121.223 0.016 0.000 2.640 136 L HA 0.418 4.759 4.340 0.001 0.000 0.230 136 L C 1.246 178.115 176.870 -0.002 0.000 1.123 136 L CA -0.620 54.234 54.840 0.024 0.000 0.900 136 L CB 0.198 42.307 42.059 0.083 0.000 1.146 136 L HN 0.235 nan 8.230 nan 0.000 0.484 137 L N 2.579 123.798 121.223 -0.007 0.000 2.513 137 L HA 0.216 4.557 4.340 0.001 0.000 0.272 137 L C -2.069 174.781 176.870 -0.034 0.000 1.187 137 L CA -1.224 53.604 54.840 -0.020 0.000 0.895 137 L CB -0.032 42.018 42.059 -0.015 0.000 1.147 137 L HN -0.186 nan 8.230 nan 0.000 0.483 138 P HA 0.117 nan 4.420 nan 0.000 0.265 138 P C -1.146 176.122 177.300 -0.054 0.000 1.193 138 P CA 0.164 63.230 63.100 -0.057 0.000 0.765 138 P CB 0.433 32.091 31.700 -0.070 0.000 0.823 139 N N 3.425 122.091 118.700 -0.056 0.000 2.308 139 N HA 0.199 4.940 4.740 0.001 0.000 0.283 139 N C -2.335 173.139 175.510 -0.060 0.000 1.105 139 N CA -2.196 50.822 53.050 -0.055 0.000 0.840 139 N CB 2.068 40.526 38.487 -0.048 0.000 1.633 139 N HN 0.026 nan 8.380 nan 0.000 0.476 140 P HA -0.097 nan 4.420 nan 0.000 0.217 140 P C 0.640 177.908 177.300 -0.054 0.000 1.150 140 P CA 1.300 64.366 63.100 -0.056 0.000 0.832 140 P CB 0.556 32.226 31.700 -0.049 0.000 0.787 141 K N -0.151 120.216 120.400 -0.054 0.000 2.360 141 K HA -0.028 4.292 4.320 0.001 0.000 0.201 141 K C 1.944 178.483 176.600 -0.103 0.000 1.046 141 K CA 1.249 57.495 56.287 -0.068 0.000 0.940 141 K CB -0.309 32.154 32.500 -0.062 0.000 0.748 141 K HN 0.115 nan 8.250 nan 0.000 0.465 142 A N 0.084 122.850 122.820 -0.089 0.000 2.348 142 A HA 0.285 4.606 4.320 0.001 0.000 0.224 142 A C 1.206 178.739 177.584 -0.085 0.000 1.227 142 A CA 0.473 52.449 52.037 -0.101 0.000 0.885 142 A CB 0.156 19.111 19.000 -0.074 0.000 0.933 142 A HN 0.303 nan 8.150 nan 0.000 0.506 143 G N -0.092 108.666 108.800 -0.069 0.000 2.198 143 G HA2 -0.264 3.697 3.960 0.001 0.000 0.257 143 G HA3 -0.264 3.697 3.960 0.001 0.000 0.257 143 G C 0.628 175.502 174.900 -0.045 0.000 1.042 143 G CA 1.193 46.263 45.100 -0.050 0.000 0.791 143 G HN 1.236 nan 8.290 nan 0.000 0.502 144 T N -3.463 111.059 114.554 -0.054 0.000 3.044 144 T HA 0.546 4.897 4.350 0.001 0.000 0.260 144 T C 0.406 175.063 174.700 -0.071 0.000 1.019 144 T CA 0.418 62.485 62.100 -0.054 0.000 0.921 144 T CB 1.224 70.060 68.868 -0.053 0.000 1.053 144 T HN 0.704 nan 8.240 nan 0.000 0.533 145 V N 1.236 121.100 119.914 -0.082 0.000 2.444 145 V HA 0.860 4.981 4.120 0.001 0.000 0.294 145 V C 0.371 176.382 176.094 -0.139 0.000 1.022 145 V CA -0.231 61.997 62.300 -0.120 0.000 0.850 145 V CB 1.017 32.769 31.823 -0.118 0.000 0.992 145 V HN 0.724 nan 8.190 nan 0.000 0.426 146 G N 2.400 111.081 108.800 -0.199 0.000 2.387 146 G HA2 0.417 4.378 3.960 0.001 0.000 0.294 146 G HA3 0.417 4.378 3.960 0.001 0.000 0.294 146 G C -0.652 174.113 174.900 -0.225 0.000 1.509 146 G CA -0.540 44.445 45.100 -0.191 0.000 0.806 146 G HN 0.380 nan 8.290 nan 0.000 0.546 147 F N 0.239 120.188 119.950 -0.001 0.000 2.619 147 F HA 0.137 4.665 4.527 0.001 0.000 0.293 147 F C 2.105 177.906 175.800 0.002 0.000 1.119 147 F CA 0.180 58.180 58.000 0.000 0.000 1.445 147 F CB 0.581 39.581 39.000 0.000 0.000 1.119 147 F HN 0.454 nan 8.300 nan 0.000 0.573 148 N N 1.799 120.594 118.700 0.158 0.000 2.843 148 N HA -0.029 4.712 4.740 0.001 0.000 0.284 148 N C 1.221 176.767 175.510 0.060 0.000 1.274 148 N CA 0.173 53.281 53.050 0.096 0.000 1.045 148 N CB -0.254 38.276 38.487 0.071 0.000 1.370 148 N HN 0.437 nan 8.380 nan 0.000 0.525 149 I N 0.288 120.895 120.570 0.062 0.000 2.264 149 I HA -0.182 3.988 4.170 0.001 0.000 0.248 149 I C 2.056 178.192 176.117 0.031 0.000 1.111 149 I CA 1.228 62.546 61.300 0.030 0.000 1.382 149 I CB -0.156 37.861 38.000 0.027 0.000 1.060 149 I HN 0.310 nan 8.210 nan 0.000 0.418 150 G N 0.976 109.800 108.800 0.040 0.000 2.446 150 G HA2 -0.315 3.646 3.960 0.001 0.000 0.217 150 G HA3 -0.315 3.646 3.960 0.001 0.000 0.217 150 G C 1.405 176.322 174.900 0.029 0.000 1.168 150 G CA 0.984 46.104 45.100 0.034 0.000 0.771 150 G HN 0.694 nan 8.290 nan 0.000 0.551 151 E N 0.121 120.339 120.200 0.030 0.000 2.285 151 E HA 0.050 4.401 4.350 0.001 0.000 0.194 151 E C 2.276 178.891 176.600 0.025 0.000 0.997 151 E CA 0.320 56.737 56.400 0.027 0.000 0.845 151 E CB -0.284 29.433 29.700 0.028 0.000 0.782 151 E HN 0.512 nan 8.360 nan 0.000 0.491 152 I N 1.175 121.759 120.570 0.023 0.000 2.353 152 I HA -0.201 3.970 4.170 0.001 0.000 0.248 152 I C 2.413 178.542 176.117 0.019 0.000 1.119 152 I CA 0.875 62.185 61.300 0.017 0.000 1.417 152 I CB -0.238 37.765 38.000 0.005 0.000 1.078 152 I HN 0.126 nan 8.210 nan 0.000 0.421 153 I N 0.688 121.271 120.570 0.021 0.000 2.179 153 I HA -0.281 3.889 4.170 0.001 0.000 0.242 153 I C 2.766 178.900 176.117 0.030 0.000 1.088 153 I CA 1.467 62.782 61.300 0.025 0.000 1.357 153 I CB -0.470 37.547 38.000 0.028 0.000 1.051 153 I HN 0.148 nan 8.210 nan 0.000 0.409 154 R N 0.782 121.299 120.500 0.028 0.000 2.083 154 R HA -0.197 4.144 4.340 0.001 0.000 0.237 154 R C 2.214 178.533 176.300 0.032 0.000 1.137 154 R CA 1.637 57.755 56.100 0.029 0.000 0.951 154 R CB -0.457 29.859 30.300 0.026 0.000 0.851 154 R HN 0.459 nan 8.270 nan 0.000 0.434 155 E N 0.471 120.690 120.200 0.031 0.000 2.097 155 E HA -0.213 4.138 4.350 0.001 0.000 0.196 155 E C 2.041 178.665 176.600 0.039 0.000 1.000 155 E CA 1.357 57.777 56.400 0.034 0.000 0.804 155 E CB -0.122 29.597 29.700 0.033 0.000 0.740 155 E HN 0.383 nan 8.360 nan 0.000 0.454 156 I N 0.674 121.266 120.570 0.036 0.000 2.277 156 I HA -0.201 3.970 4.170 0.001 0.000 0.243 156 I C 2.356 178.501 176.117 0.046 0.000 1.094 156 I CA 0.637 61.961 61.300 0.040 0.000 1.393 156 I CB -0.196 37.823 38.000 0.033 0.000 1.078 156 I HN -0.061 nan 8.210 nan 0.000 0.417 157 K N 1.313 121.740 120.400 0.045 0.000 2.113 157 K HA -0.127 4.194 4.320 0.001 0.000 0.208 157 K C 1.709 178.339 176.600 0.050 0.000 1.047 157 K CA 1.532 57.848 56.287 0.048 0.000 0.928 157 K CB -0.430 32.096 32.500 0.044 0.000 0.716 157 K HN 0.313 nan 8.250 nan 0.000 0.446 158 A N 0.663 123.511 122.820 0.048 0.000 2.310 158 A HA 0.300 4.621 4.320 0.001 0.000 0.230 158 A C 0.513 178.133 177.584 0.060 0.000 1.294 158 A CA 0.540 52.607 52.037 0.050 0.000 0.898 158 A CB -0.686 18.340 19.000 0.042 0.000 0.917 158 A HN 0.317 nan 8.150 nan 0.000 0.491 159 G N 0.113 108.951 108.800 0.062 0.000 2.402 159 G HA2 -0.218 3.743 3.960 0.001 0.000 0.241 159 G HA3 -0.218 3.743 3.960 0.001 0.000 0.241 159 G C -0.184 174.758 174.900 0.070 0.000 0.871 159 G CA 0.375 45.516 45.100 0.069 0.000 1.232 159 G HN 0.885 nan 8.290 nan 0.000 0.369 160 R N 1.974 122.512 120.500 0.065 0.000 2.670 160 R HA 0.776 5.117 4.340 0.001 0.000 0.289 160 R C 0.740 177.086 176.300 0.076 0.000 0.965 160 R CA -1.079 55.066 56.100 0.074 0.000 0.899 160 R CB 1.095 31.432 30.300 0.062 0.000 1.173 160 R HN 0.816 nan 8.270 nan 0.000 0.456 161 I N -0.963 119.673 120.570 0.109 0.000 2.750 161 I HA 0.581 4.752 4.170 0.001 0.000 0.308 161 I C -0.633 175.568 176.117 0.140 0.000 1.016 161 I CA -0.889 60.480 61.300 0.115 0.000 1.098 161 I CB 2.128 40.200 38.000 0.119 0.000 1.279 161 I HN 0.567 nan 8.210 nan 0.000 0.454 162 E N 2.353 122.616 120.200 0.104 0.000 2.243 162 E HA 0.710 5.061 4.350 0.001 0.000 0.260 162 E C -1.617 175.094 176.600 0.186 0.000 0.985 162 E CA -0.687 55.724 56.400 0.019 0.000 0.858 162 E CB 2.308 31.987 29.700 -0.035 0.000 1.210 162 E HN 0.579 nan 8.360 nan 0.000 0.411 163 F N -1.008 118.958 119.950 0.027 0.000 2.639 163 F HA 0.540 5.068 4.527 0.001 0.000 0.320 163 F C -1.378 174.405 175.800 -0.028 0.000 1.128 163 F CA -0.988 57.035 58.000 0.037 0.000 1.037 163 F CB 1.132 40.226 39.000 0.156 0.000 1.288 163 F HN 0.277 nan 8.300 nan 0.000 0.463 164 R N 3.865 124.466 120.500 0.170 0.000 2.510 164 R HA 0.325 4.665 4.340 0.001 0.000 0.287 164 R C -1.098 175.226 176.300 0.041 0.000 1.084 164 R CA -0.727 55.412 56.100 0.064 0.000 0.934 164 R CB 1.282 31.576 30.300 -0.009 0.000 1.201 164 R HN 0.973 nan 8.270 nan 0.000 0.431 165 N N 2.698 121.420 118.700 0.036 0.000 2.353 165 N HA -0.095 4.646 4.740 0.001 0.000 0.248 165 N C -0.728 174.766 175.510 -0.026 0.000 1.240 165 N CA 0.323 53.361 53.050 -0.021 0.000 0.862 165 N CB 0.652 39.136 38.487 -0.005 0.000 1.086 165 N HN 0.588 nan 8.380 nan 0.000 0.453 166 D N 0.140 120.511 120.400 -0.048 0.000 2.478 166 D HA 0.094 4.735 4.640 0.001 0.000 0.269 166 D C 1.028 177.332 176.300 0.006 0.000 1.232 166 D CA -0.598 53.400 54.000 -0.004 0.000 1.059 166 D CB 0.542 41.364 40.800 0.038 0.000 1.104 166 D HN 0.677 nan 8.370 nan 0.000 0.566 167 K N -1.778 118.632 120.400 0.017 0.000 2.515 167 K HA -0.097 4.224 4.320 0.001 0.000 0.196 167 K C 0.995 177.603 176.600 0.013 0.000 1.038 167 K CA 1.241 57.536 56.287 0.014 0.000 0.967 167 K CB -0.525 31.984 32.500 0.015 0.000 0.780 167 K HN 0.480 nan 8.250 nan 0.000 0.483 168 T N -3.787 110.778 114.554 0.018 0.000 3.105 168 T HA 0.312 4.662 4.350 0.001 0.000 0.253 168 T C 1.274 175.978 174.700 0.006 0.000 1.047 168 T CA 0.064 62.173 62.100 0.016 0.000 0.944 168 T CB 0.431 69.316 68.868 0.028 0.000 1.016 168 T HN 0.430 nan 8.240 nan 0.000 0.544 169 G N 0.951 109.748 108.800 -0.006 0.000 2.179 169 G HA2 -0.044 3.917 3.960 0.001 0.000 0.260 169 G HA3 -0.044 3.917 3.960 0.001 0.000 0.260 169 G C 0.317 175.187 174.900 -0.051 0.000 0.977 169 G CA -0.092 44.992 45.100 -0.026 0.000 0.641 169 G HN 1.195 nan 8.290 nan 0.000 0.533 170 A N -0.524 122.272 122.820 -0.039 0.000 2.271 170 A HA 0.877 5.197 4.320 0.001 0.000 0.288 170 A C -0.015 177.419 177.584 -0.251 0.000 1.094 170 A CA 0.131 52.131 52.037 -0.062 0.000 0.828 170 A CB 1.088 20.158 19.000 0.116 0.000 1.091 170 A HN 1.530 nan 8.150 nan 0.000 0.493 171 I N 1.285 121.647 120.570 -0.346 0.000 2.599 171 I HA 0.322 4.492 4.170 0.001 0.000 0.285 171 I C -1.307 174.628 176.117 -0.303 0.000 1.168 171 I CA -0.415 60.654 61.300 -0.386 0.000 1.060 171 I CB 0.907 38.831 38.000 -0.126 0.000 1.249 171 I HN 0.826 nan 8.210 nan 0.000 0.442 172 H N 5.912 125.005 119.070 0.038 0.000 2.567 172 H HA 0.932 5.489 4.556 0.001 0.000 0.345 172 H C -0.610 174.635 175.328 -0.137 0.000 1.169 172 H CA -1.123 54.816 56.048 -0.183 0.000 1.227 172 H CB 1.917 31.537 29.762 -0.237 0.000 1.607 172 H HN 0.670 nan 8.280 nan 0.000 0.534 173 A N 2.246 124.908 122.820 -0.263 0.000 2.565 173 A HA 0.404 4.725 4.320 0.001 0.000 0.298 173 A C -3.049 174.247 177.584 -0.480 0.000 1.062 173 A CA -1.338 50.488 52.037 -0.353 0.000 0.723 173 A CB 1.665 20.358 19.000 -0.512 0.000 1.282 173 A HN 0.451 nan 8.150 nan 0.000 0.400 174 P HA 0.428 nan 4.420 nan 0.000 0.277 174 P C -0.009 177.124 177.300 -0.278 0.000 1.240 174 P CA -0.105 62.850 63.100 -0.240 0.000 0.798 174 P CB 1.409 33.030 31.700 -0.133 0.000 0.979 175 V N -2.012 117.768 119.914 -0.223 0.000 2.502 175 V HA 0.688 4.808 4.120 0.001 0.000 0.261 175 V C 0.151 176.166 176.094 -0.131 0.000 0.996 175 V CA 0.122 62.331 62.300 -0.152 0.000 1.095 175 V CB -0.102 31.637 31.823 -0.140 0.000 1.325 175 V HN 1.036 nan 8.190 nan 0.000 0.574 176 G N 1.517 110.202 108.800 -0.192 0.000 2.685 176 G HA2 -0.058 3.902 3.960 0.001 0.000 0.387 176 G HA3 -0.058 3.902 3.960 0.001 0.000 0.387 176 G C -0.576 173.891 174.900 -0.723 0.000 1.324 176 G CA -0.446 44.342 45.100 -0.520 0.000 0.878 176 G HN 0.633 nan 8.290 nan 0.000 0.527 177 K N -0.278 119.329 120.400 -1.322 0.000 2.177 177 K HA 0.743 5.064 4.320 0.001 0.000 0.238 177 K C 1.638 177.912 176.600 -0.543 0.000 1.015 177 K CA -0.003 55.860 56.287 -0.707 0.000 0.922 177 K CB 1.196 33.429 32.500 -0.444 0.000 1.127 177 K HN 0.974 nan 8.250 nan 0.000 0.469 178 A N 0.709 123.379 122.820 -0.249 0.000 1.929 178 A HA -0.096 4.224 4.320 0.001 0.000 0.216 178 A C 1.016 178.578 177.584 -0.037 0.000 1.176 178 A CA 1.507 53.463 52.037 -0.135 0.000 0.628 178 A CB -0.497 18.427 19.000 -0.127 0.000 0.816 178 A HN 0.615 nan 8.150 nan 0.000 0.444 179 S N -0.394 115.310 115.700 0.006 0.000 4.175 179 S HA 0.543 5.013 4.470 0.001 0.000 0.193 179 S C -0.460 174.353 174.600 0.354 0.000 1.373 179 S CA -0.326 57.944 58.200 0.117 0.000 0.908 179 S CB -1.077 62.181 63.200 0.096 0.000 1.547 179 S HN 0.267 nan 8.310 nan 0.000 0.440 180 F N 0.891 120.818 119.950 -0.038 0.000 2.576 180 F HA 0.461 4.989 4.527 0.001 0.000 0.313 180 F C -2.592 173.164 175.800 -0.074 0.000 1.078 180 F CA -3.121 54.848 58.000 -0.051 0.000 0.921 180 F CB 2.233 41.203 39.000 -0.050 0.000 1.232 180 F HN 0.170 nan 8.300 nan 0.000 0.459 181 P HA 0.121 nan 4.420 nan 0.000 0.271 181 P C -2.224 175.013 177.300 -0.105 0.000 1.233 181 P CA -0.914 62.127 63.100 -0.098 0.000 0.764 181 P CB 0.552 32.142 31.700 -0.183 0.000 0.825 182 P HA -0.251 nan 4.420 nan 0.000 0.219 182 P C 1.357 178.470 177.300 -0.311 0.000 1.145 182 P CA 1.278 64.175 63.100 -0.339 0.000 0.813 182 P CB 0.079 31.275 31.700 -0.839 0.000 0.771 183 E N -0.121 119.956 120.200 -0.206 0.000 2.046 183 E HA -0.175 4.175 4.350 0.001 0.000 0.190 183 E C 1.687 178.201 176.600 -0.142 0.000 0.982 183 E CA 1.154 57.477 56.400 -0.128 0.000 0.800 183 E CB -0.111 29.533 29.700 -0.093 0.000 0.756 183 E HN 0.065 nan 8.360 nan 0.000 0.449 184 K N 0.897 121.131 120.400 -0.277 0.000 2.057 184 K HA -0.103 4.218 4.320 0.001 0.000 0.207 184 K C 2.440 179.040 176.600 0.001 0.000 1.049 184 K CA 0.618 56.618 56.287 -0.478 0.000 0.931 184 K CB -0.795 31.295 32.500 -0.684 0.000 0.714 184 K HN 0.231 nan 8.250 nan 0.000 0.440 185 L N 0.727 122.006 121.223 0.093 0.000 1.956 185 L HA -0.233 4.108 4.340 0.001 0.000 0.216 185 L C 2.506 179.449 176.870 0.121 0.000 1.073 185 L CA 1.721 56.663 54.840 0.170 0.000 0.762 185 L CB -0.865 41.255 42.059 0.101 0.000 0.889 185 L HN 0.146 nan 8.230 nan 0.000 0.433 186 A N -0.863 121.993 122.820 0.059 0.000 2.139 186 A HA -0.233 4.088 4.320 0.001 0.000 0.221 186 A C 1.862 179.515 177.584 0.116 0.000 1.159 186 A CA 1.981 54.063 52.037 0.074 0.000 0.662 186 A CB -0.486 18.541 19.000 0.045 0.000 0.796 186 A HN 0.468 nan 8.150 nan 0.000 0.463 187 D N -0.493 120.006 120.400 0.164 0.000 2.197 187 D HA -0.058 4.583 4.640 0.001 0.000 0.212 187 D C 1.302 177.722 176.300 0.200 0.000 0.963 187 D CA 0.868 54.994 54.000 0.210 0.000 0.864 187 D CB -0.331 40.704 40.800 0.392 0.000 1.009 187 D HN 0.325 nan 8.370 nan 0.000 0.479 188 N N 0.480 119.334 118.700 0.256 0.000 2.453 188 N HA 0.006 4.747 4.740 0.001 0.000 0.183 188 N C 1.688 177.307 175.510 0.182 0.000 1.041 188 N CA 0.301 53.480 53.050 0.215 0.000 0.900 188 N CB 0.089 38.732 38.487 0.260 0.000 0.961 188 N HN 0.285 nan 8.380 nan 0.000 0.443 189 I N -0.952 119.719 120.570 0.168 0.000 2.867 189 I HA 0.016 4.187 4.170 0.001 0.000 0.265 189 I C 2.203 178.430 176.117 0.184 0.000 1.162 189 I CA 0.269 61.672 61.300 0.171 0.000 1.471 189 I CB 0.134 38.207 38.000 0.123 0.000 1.123 189 I HN -0.000 nan 8.210 nan 0.000 0.440 190 R N 0.903 121.489 120.500 0.145 0.000 2.140 190 R HA 0.068 4.409 4.340 0.001 0.000 0.213 190 R C 2.389 178.752 176.300 0.106 0.000 1.059 190 R CA 1.038 57.207 56.100 0.114 0.000 1.000 190 R CB -0.012 30.347 30.300 0.099 0.000 0.910 190 R HN 0.274 nan 8.270 nan 0.000 0.455 191 A N 0.634 123.529 122.820 0.126 0.000 1.858 191 A HA -0.216 4.105 4.320 0.001 0.000 0.216 191 A C 1.895 179.556 177.584 0.129 0.000 1.190 191 A CA 1.292 53.396 52.037 0.113 0.000 0.617 191 A CB -0.806 18.262 19.000 0.115 0.000 0.827 191 A HN 0.461 nan 8.150 nan 0.000 0.443 192 F N 0.963 120.926 119.950 0.021 0.000 2.126 192 F HA -0.181 4.347 4.527 0.001 0.000 0.299 192 F C 1.896 177.657 175.800 -0.065 0.000 1.096 192 F CA 1.628 59.612 58.000 -0.027 0.000 1.255 192 F CB -0.281 38.699 39.000 -0.032 0.000 0.997 192 F HN 0.205 nan 8.300 nan 0.000 0.479 193 I N -0.462 120.011 120.570 -0.162 0.000 2.394 193 I HA -0.227 3.944 4.170 0.001 0.000 0.251 193 I C 2.483 178.509 176.117 -0.152 0.000 1.136 193 I CA 1.003 62.162 61.300 -0.235 0.000 1.425 193 I CB -0.478 37.498 38.000 -0.039 0.000 1.079 193 I HN 0.051 nan 8.210 nan 0.000 0.425 194 R N 1.403 121.862 120.500 -0.067 0.000 2.066 194 R HA -0.079 4.261 4.340 0.001 0.000 0.232 194 R C 2.434 178.704 176.300 -0.050 0.000 1.131 194 R CA 1.588 57.672 56.100 -0.027 0.000 0.955 194 R CB -0.538 29.766 30.300 0.007 0.000 0.851 194 R HN 0.327 nan 8.270 nan 0.000 0.432 195 A N 0.611 123.391 122.820 -0.067 0.000 1.958 195 A HA -0.203 4.117 4.320 0.001 0.000 0.221 195 A C 2.116 179.689 177.584 -0.018 0.000 1.178 195 A CA 1.725 53.770 52.037 0.013 0.000 0.642 195 A CB -0.742 18.282 19.000 0.039 0.000 0.816 195 A HN 0.338 nan 8.150 nan 0.000 0.453 196 L N -1.030 120.035 121.223 -0.264 0.000 2.027 196 L HA -0.183 4.158 4.340 0.001 0.000 0.206 196 L C 2.574 179.531 176.870 0.145 0.000 1.074 196 L CA 1.702 56.482 54.840 -0.101 0.000 0.745 196 L CB -0.806 41.129 42.059 -0.208 0.000 0.898 196 L HN 0.453 nan 8.230 nan 0.000 0.433 197 E N 0.572 120.790 120.200 0.031 0.000 2.153 197 E HA -0.180 4.171 4.350 0.001 0.000 0.194 197 E C 2.234 178.722 176.600 -0.187 0.000 0.988 197 E CA 1.051 57.337 56.400 -0.189 0.000 0.811 197 E CB -0.178 29.468 29.700 -0.090 0.000 0.746 197 E HN 0.498 nan 8.360 nan 0.000 0.466 198 A N 0.918 123.691 122.820 -0.078 0.000 2.067 198 A HA -0.130 4.191 4.320 0.001 0.000 0.219 198 A C 1.449 178.942 177.584 -0.151 0.000 1.158 198 A CA 0.943 52.917 52.037 -0.104 0.000 0.661 198 A CB -0.181 18.777 19.000 -0.070 0.000 0.801 198 A HN 0.220 nan 8.150 nan 0.000 0.452 199 H N -0.741 118.346 119.070 0.028 0.000 2.488 199 H HA 0.187 4.743 4.556 0.001 0.000 0.294 199 H C -0.096 175.264 175.328 0.054 0.000 1.088 199 H CA -0.085 56.020 56.048 0.096 0.000 1.086 199 H CB 0.004 29.932 29.762 0.277 0.000 1.569 199 H HN 0.441 nan 8.280 nan 0.000 0.548 200 K N 3.335 123.688 120.400 -0.078 0.000 2.378 200 K HA 0.107 4.428 4.320 0.001 0.000 0.288 200 K C -2.177 174.386 176.600 -0.063 0.000 1.057 200 K CA -1.333 54.793 56.287 -0.269 0.000 0.971 200 K CB 0.683 32.685 32.500 -0.829 0.000 0.975 200 K HN 0.092 nan 8.250 nan 0.000 0.475 201 P HA -0.031 nan 4.420 nan 0.000 0.270 201 P C 0.294 177.608 177.300 0.024 0.000 1.223 201 P CA -0.207 62.932 63.100 0.066 0.000 0.785 201 P CB 0.841 32.605 31.700 0.108 0.000 0.923 202 E N 1.727 121.939 120.200 0.020 0.000 2.013 202 E HA -0.148 4.203 4.350 0.001 0.000 0.202 202 E C 2.032 178.641 176.600 0.014 0.000 1.018 202 E CA 2.292 58.697 56.400 0.008 0.000 0.834 202 E CB -1.121 28.585 29.700 0.011 0.000 0.770 202 E HN 0.767 nan 8.360 nan 0.000 0.459 203 G N 0.169 108.985 108.800 0.028 0.000 2.920 203 G HA2 0.121 4.082 3.960 0.001 0.000 0.208 203 G HA3 0.121 4.082 3.960 0.001 0.000 0.208 203 G C 0.492 175.420 174.900 0.048 0.000 1.159 203 G CA 0.385 45.505 45.100 0.032 0.000 0.784 203 G HN 0.363 nan 8.290 nan 0.000 0.535 204 A N 1.114 123.977 122.820 0.070 0.000 2.520 204 A HA 0.113 4.434 4.320 0.001 0.000 0.279 204 A C 0.537 178.175 177.584 0.090 0.000 1.031 204 A CA 0.651 52.753 52.037 0.108 0.000 0.943 204 A CB -0.337 18.771 19.000 0.179 0.000 0.899 204 A HN 0.386 nan 8.150 nan 0.000 0.508 205 K N 2.460 122.905 120.400 0.075 0.000 2.253 205 K HA 0.576 4.897 4.320 0.001 0.000 0.277 205 K C 0.611 177.254 176.600 0.071 0.000 1.053 205 K CA 0.440 56.764 56.287 0.062 0.000 0.892 205 K CB 1.208 33.734 32.500 0.044 0.000 1.102 205 K HN 1.231 nan 8.250 nan 0.000 0.469 206 G N 0.916 109.764 108.800 0.079 0.000 2.293 206 G HA2 -0.176 3.785 3.960 0.001 0.000 0.282 206 G HA3 -0.176 3.785 3.960 0.001 0.000 0.282 206 G C -0.597 174.366 174.900 0.106 0.000 1.299 206 G CA -1.018 44.128 45.100 0.078 0.000 1.018 206 G HN 0.305 nan 8.290 nan 0.000 0.478 207 T N 1.967 116.574 114.554 0.087 0.000 4.099 207 T HA 0.310 4.660 4.350 0.001 0.000 0.223 207 T C 1.340 176.123 174.700 0.138 0.000 0.968 207 T CA 0.794 62.956 62.100 0.103 0.000 0.966 207 T CB -0.578 68.330 68.868 0.067 0.000 1.328 207 T HN 0.927 nan 8.240 nan 0.000 0.783 208 F N 2.032 121.995 119.950 0.023 0.000 2.379 208 F HA -0.337 4.191 4.527 0.001 0.000 0.267 208 F C 0.696 176.503 175.800 0.012 0.000 1.168 208 F CA 1.639 59.650 58.000 0.018 0.000 1.513 208 F CB -0.449 38.562 39.000 0.019 0.000 0.811 208 F HN 0.329 nan 8.300 nan 0.000 0.507 209 L N 1.971 123.190 121.223 -0.007 0.000 2.401 209 L HA 0.119 4.459 4.340 0.001 0.000 0.283 209 L C 1.265 178.097 176.870 -0.064 0.000 1.151 209 L CA -0.487 54.268 54.840 -0.141 0.000 0.942 209 L CB 0.559 42.624 42.059 0.010 0.000 1.283 209 L HN 0.216 nan 8.230 nan 0.000 0.442 210 R N 1.210 121.661 120.500 -0.083 0.000 2.062 210 R HA 0.023 4.364 4.340 0.001 0.000 0.229 210 R C 0.611 176.921 176.300 0.018 0.000 1.128 210 R CA 0.700 56.790 56.100 -0.017 0.000 0.960 210 R CB -0.195 30.098 30.300 -0.012 0.000 0.855 210 R HN 0.631 nan 8.270 nan 0.000 0.432 211 S N -0.488 115.243 115.700 0.053 0.000 2.706 211 S HA 0.387 4.857 4.470 0.001 0.000 0.270 211 S C -0.663 174.060 174.600 0.205 0.000 1.163 211 S CA -0.975 57.306 58.200 0.135 0.000 1.042 211 S CB 1.604 65.022 63.200 0.362 0.000 1.079 211 S HN -0.129 nan 8.310 nan 0.000 0.474 212 V N 4.260 124.196 119.914 0.036 0.000 2.472 212 V HA 0.621 4.742 4.120 0.001 0.000 0.290 212 V C -1.081 175.036 176.094 0.038 0.000 1.037 212 V CA -0.341 62.023 62.300 0.106 0.000 0.908 212 V CB 0.594 32.425 31.823 0.013 0.000 0.985 212 V HN 0.887 nan 8.190 nan 0.000 0.454 213 Y N 2.184 122.539 120.300 0.092 0.000 2.545 213 Y HA 0.725 5.275 4.550 0.001 0.000 0.348 213 Y C -0.188 175.773 175.900 0.102 0.000 1.002 213 Y CA -1.005 57.139 58.100 0.073 0.000 1.039 213 Y CB 2.320 40.816 38.460 0.062 0.000 1.271 213 Y HN 0.329 nan 8.280 nan 0.000 0.467 214 V N 1.418 121.452 119.914 0.199 0.000 2.604 214 V HA 0.781 4.901 4.120 0.001 0.000 0.305 214 V C -0.323 175.828 176.094 0.096 0.000 1.043 214 V CA -0.397 61.978 62.300 0.125 0.000 0.888 214 V CB 1.940 33.799 31.823 0.060 0.000 0.995 214 V HN 0.905 nan 8.190 nan 0.000 0.429 215 T N 2.190 116.796 114.554 0.086 0.000 2.731 215 T HA 0.681 5.032 4.350 0.001 0.000 0.300 215 T C -0.755 173.952 174.700 0.012 0.000 1.283 215 T CA 0.220 62.346 62.100 0.043 0.000 1.005 215 T CB 2.120 71.023 68.868 0.059 0.000 1.420 215 T HN 0.972 nan 8.240 nan 0.000 0.503 216 T N -0.368 114.181 114.554 -0.009 0.000 2.924 216 T HA 0.658 5.009 4.350 0.001 0.000 0.291 216 T C 0.429 175.126 174.700 -0.004 0.000 1.045 216 T CA -0.465 61.617 62.100 -0.031 0.000 1.015 216 T CB 1.038 69.865 68.868 -0.068 0.000 1.103 216 T HN 0.699 nan 8.240 nan 0.000 0.496 220 P HA 0.581 nan 4.420 nan 0.000 0.328 220 P C -0.531 176.726 177.300 -0.072 0.000 1.305 220 P CA -0.279 62.748 63.100 -0.121 0.000 0.745 220 P CB 1.592 33.121 31.700 -0.285 0.000 1.462 221 S N -0.911 114.755 115.700 -0.057 0.000 2.500 221 S HA 0.556 5.027 4.470 0.001 0.000 0.301 221 S C -0.808 173.767 174.600 -0.041 0.000 1.092 221 S CA -0.715 57.477 58.200 -0.013 0.000 1.030 221 S CB 0.417 63.632 63.200 0.025 0.000 1.031 221 S HN 0.359 nan 8.310 nan 0.000 0.483 222 V N 3.335 123.195 119.914 -0.089 0.000 2.487 222 V HA 0.651 4.772 4.120 0.001 0.000 0.298 222 V C -0.141 175.820 176.094 -0.222 0.000 1.028 222 V CA -1.077 61.028 62.300 -0.325 0.000 0.860 222 V CB 1.328 32.767 31.823 -0.641 0.000 0.991 222 V HN 0.958 nan 8.190 nan 0.000 0.427 223 R N 5.086 125.406 120.500 -0.300 0.000 2.291 223 R HA 0.457 4.798 4.340 0.001 0.000 0.333 223 R C 0.294 176.428 176.300 -0.277 0.000 1.082 223 R CA -0.250 55.530 56.100 -0.533 0.000 0.948 223 R CB 0.288 30.203 30.300 -0.643 0.000 1.009 223 R HN 0.967 nan 8.270 nan 0.000 0.460 224 I N 0.471 120.922 120.570 -0.199 0.000 3.488 224 I HA 0.431 4.602 4.170 0.001 0.000 0.259 224 I C -0.393 175.671 176.117 -0.089 0.000 1.247 224 I CA -0.920 60.349 61.300 -0.053 0.000 0.812 224 I CB 0.687 38.689 38.000 0.002 0.000 1.672 224 I HN 0.430 nan 8.210 nan 0.000 0.819 225 N N 0.034 118.709 118.700 -0.043 0.000 2.287 225 N HA 0.567 5.307 4.740 0.001 0.000 0.289 225 N C -2.841 172.612 175.510 -0.094 0.000 1.066 225 N CA -1.735 51.267 53.050 -0.079 0.000 0.841 225 N CB 2.218 40.676 38.487 -0.048 0.000 1.599 225 N HN 0.326 nan 8.380 nan 0.000 0.476 226 P HA 0.156 nan 4.420 nan 0.000 0.271 226 P C -0.936 176.221 177.300 -0.237 0.000 1.244 226 P CA 0.493 63.407 63.100 -0.310 0.000 0.793 226 P CB 0.121 31.470 31.700 -0.586 0.000 0.984 227 H N -2.777 116.309 119.070 0.026 0.000 2.750 227 H HA -0.071 4.486 4.556 0.001 0.000 0.327 227 H C -0.396 174.947 175.328 0.025 0.000 1.199 227 H CA -0.100 55.961 56.048 0.023 0.000 1.149 227 H CB -2.109 27.665 29.762 0.019 0.000 1.543 227 H HN 0.232 nan 8.280 nan 0.000 0.427 228 S N 0.000 115.772 115.700 0.120 0.000 2.498 228 S HA 0.000 4.471 4.470 0.001 0.000 0.327 228 S CA 0.000 58.249 58.200 0.081 0.000 1.107 228 S CB 0.000 63.235 63.200 0.059 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517