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 2jfn_1_A DATA FIRST_RESID 20 DATA SEQUENCE PRPTVLVFDS GVGGLSVYDE IRHLLPDLHY IYAFDNVAFP YGEKSEAFIV DATA SEQUENCE ERVVAIVTAV QERYPLALAV VACNTASTVS LPALREKFDF PVVGVVPAIK DATA SEQUENCE PAARLTANGI VGLLATRGTV KRSYTHELIA RFANECQIEM LGSAEMVELA DATA SEQUENCE EAKLHGEDVS LDALKRILRP WLRMKEPPDT VVLGCTHFPL LQEELLQVLP DATA SEQUENCE EGTRLVDSGA AIARRTAWLL EHEAPDAKSA DANIAFCMAM TPGAEQLLPV DATA SEQUENCE LQRYGFETLE KLAVLG 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.278 177.300 -0.037 0.000 1.155 20 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 20 P CB 0.000 31.681 31.700 -0.032 0.000 0.726 21 R N 1.275 121.749 120.500 -0.043 0.000 2.888 21 R HA 0.781 5.121 4.340 -0.000 0.000 0.266 21 R C -2.784 173.494 176.300 -0.037 0.000 1.020 21 R CA -2.084 53.993 56.100 -0.040 0.000 0.963 21 R CB 0.103 30.375 30.300 -0.048 0.000 1.197 21 R HN 0.197 nan 8.270 nan 0.000 0.481 22 P HA -0.030 nan 4.420 nan 0.000 0.265 22 P C -0.650 176.597 177.300 -0.088 0.000 1.193 22 P CA 0.141 63.206 63.100 -0.059 0.000 0.765 22 P CB 0.435 32.094 31.700 -0.068 0.000 0.823 23 T N 3.059 117.582 114.554 -0.052 0.000 2.749 23 T HA 0.286 4.635 4.350 -0.000 0.000 0.295 23 T C 0.185 174.772 174.700 -0.188 0.000 0.936 23 T CA -0.152 61.895 62.100 -0.088 0.000 1.060 23 T CB 0.225 69.113 68.868 0.033 0.000 0.904 23 T HN 0.106 nan 8.240 nan 0.000 0.500 24 V N 5.160 124.921 119.914 -0.255 0.000 2.487 24 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 24 V C -0.346 175.718 176.094 -0.050 0.000 1.028 24 V CA -0.981 61.226 62.300 -0.156 0.000 0.860 24 V CB 1.711 33.452 31.823 -0.137 0.000 0.991 24 V HN 0.683 nan 8.190 nan 0.000 0.427 25 L N 6.847 128.038 121.223 -0.054 0.000 2.289 25 L HA 0.725 5.065 4.340 -0.000 0.000 0.285 25 L C -0.544 176.382 176.870 0.092 0.000 1.049 25 L CA 0.207 55.047 54.840 0.000 0.000 0.804 25 L CB 1.651 43.660 42.059 -0.083 0.000 1.195 25 L HN 0.428 nan 8.230 nan 0.000 0.428 26 V N 6.259 126.248 119.914 0.125 0.000 2.407 26 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 26 V C -0.647 175.403 176.094 -0.073 0.000 1.018 26 V CA -0.436 61.944 62.300 0.134 0.000 0.842 26 V CB 1.082 33.088 31.823 0.305 0.000 0.996 26 V HN 0.681 nan 8.190 nan 0.000 0.426 27 F N 4.424 124.273 119.950 -0.167 0.000 2.522 27 F HA 0.858 5.385 4.527 0.000 0.000 0.324 27 F C -0.516 175.167 175.800 -0.194 0.000 1.077 27 F CA -0.157 57.694 58.000 -0.249 0.000 0.944 27 F CB 1.896 40.821 39.000 -0.125 0.000 1.175 27 F HN 0.583 nan 8.300 nan 0.000 0.468 28 D N 0.982 120.451 120.400 -1.552 0.000 2.639 28 D HA 0.213 4.852 4.640 -0.000 0.000 0.271 28 D C -0.025 175.528 176.300 -1.245 0.000 1.254 28 D CA 0.146 53.472 54.000 -1.123 0.000 0.810 28 D CB 1.859 42.376 40.800 -0.471 0.000 1.351 28 D HN 0.415 nan 8.370 nan 0.000 0.427 29 S N -0.198 115.050 115.700 -0.754 0.000 2.428 29 S HA 0.320 4.790 4.470 -0.000 0.000 0.230 29 S C 1.149 175.696 174.600 -0.088 0.000 1.014 29 S CA 1.083 58.947 58.200 -0.560 0.000 0.957 29 S CB 0.112 62.949 63.200 -0.604 0.000 0.784 29 S HN 0.566 nan 8.310 nan 0.000 0.499 30 G N 0.787 109.535 108.800 -0.086 0.000 3.321 30 G HA2 0.406 4.366 3.960 -0.000 0.000 0.169 30 G HA3 0.406 4.366 3.960 -0.000 0.000 0.169 30 G C 0.625 175.345 174.900 -0.299 0.000 1.153 30 G CA 0.065 45.053 45.100 -0.186 0.000 1.007 30 G HN 0.693 nan 8.290 nan 0.000 0.668 31 V N -0.481 119.163 119.914 -0.450 0.000 3.406 31 V HA 0.305 4.425 4.120 -0.000 0.000 0.263 31 V C 2.425 178.131 176.094 -0.646 0.000 1.172 31 V CA 1.785 63.749 62.300 -0.560 0.000 1.140 31 V CB -0.356 31.165 31.823 -0.503 0.000 0.784 31 V HN 0.807 nan 8.190 nan 0.000 0.467 32 G N 1.514 109.658 108.800 -1.092 0.000 2.469 32 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 32 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 32 G C 1.529 176.247 174.900 -0.302 0.000 1.136 32 G CA 0.935 45.578 45.100 -0.762 0.000 0.759 32 G HN 0.737 nan 8.290 nan 0.000 0.562 33 G N 0.869 109.565 108.800 -0.173 0.000 2.462 33 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 33 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 33 G C 1.733 176.671 174.900 0.065 0.000 1.121 33 G CA 0.719 45.845 45.100 0.043 0.000 0.758 33 G HN 0.463 nan 8.290 nan 0.000 0.559 34 L N 1.533 122.597 121.223 -0.265 0.000 2.191 34 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 34 L C 3.250 180.014 176.870 -0.176 0.000 1.103 34 L CA 1.351 55.878 54.840 -0.522 0.000 0.769 34 L CB -0.361 41.019 42.059 -1.133 0.000 0.908 34 L HN 0.440 nan 8.230 nan 0.000 0.438 35 S N -0.948 114.687 115.700 -0.109 0.000 2.383 35 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 35 S C 1.861 176.473 174.600 0.020 0.000 1.026 35 S CA 0.982 59.179 58.200 -0.006 0.000 0.981 35 S CB -0.583 62.611 63.200 -0.011 0.000 0.818 35 S HN 0.175 nan 8.310 nan 0.000 0.472 36 V N 0.985 120.916 119.914 0.029 0.000 2.379 36 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 36 V C 2.282 178.418 176.094 0.069 0.000 1.044 36 V CA 1.747 64.077 62.300 0.050 0.000 1.036 36 V CB -1.159 30.705 31.823 0.067 0.000 0.664 36 V HN 0.658 nan 8.190 nan 0.000 0.453 37 Y N 1.581 121.876 120.300 -0.009 0.000 2.165 37 Y HA -0.288 4.262 4.550 -0.000 0.000 0.286 37 Y C 2.311 178.169 175.900 -0.069 0.000 1.155 37 Y CA 2.207 60.286 58.100 -0.035 0.000 1.164 37 Y CB -0.376 38.064 38.460 -0.033 0.000 0.978 37 Y HN 0.335 nan 8.280 nan 0.000 0.513 38 D N 0.120 120.411 120.400 -0.183 0.000 2.133 38 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 38 D C 1.935 178.115 176.300 -0.199 0.000 0.997 38 D CA 1.740 55.622 54.000 -0.198 0.000 0.840 38 D CB -0.098 40.773 40.800 0.118 0.000 0.947 38 D HN 0.504 nan 8.370 nan 0.000 0.452 39 E N -0.129 120.002 120.200 -0.114 0.000 2.072 39 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 39 E C 2.542 179.106 176.600 -0.060 0.000 0.985 39 E CA 0.391 56.745 56.400 -0.077 0.000 0.801 39 E CB -0.115 29.556 29.700 -0.048 0.000 0.750 39 E HN 0.466 nan 8.360 nan 0.000 0.452 40 I N 1.389 121.904 120.570 -0.090 0.000 2.179 40 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 40 I C 2.716 178.800 176.117 -0.054 0.000 1.088 40 I CA 1.515 62.803 61.300 -0.021 0.000 1.357 40 I CB -0.348 37.695 38.000 0.071 0.000 1.051 40 I HN 0.079 nan 8.210 nan 0.000 0.409 41 R N 0.111 120.391 120.500 -0.367 0.000 2.148 41 R HA -0.208 4.132 4.340 -0.000 0.000 0.227 41 R C 2.392 178.609 176.300 -0.139 0.000 1.103 41 R CA 1.441 57.328 56.100 -0.354 0.000 0.983 41 R CB -0.872 28.902 30.300 -0.876 0.000 0.874 41 R HN 0.422 nan 8.270 nan 0.000 0.451 42 H N 0.623 119.575 119.070 -0.196 0.000 2.423 42 H HA -0.053 4.503 4.556 -0.000 0.000 0.297 42 H C 1.532 176.824 175.328 -0.061 0.000 1.075 42 H CA 1.527 57.505 56.048 -0.117 0.000 1.342 42 H CB 0.276 29.974 29.762 -0.106 0.000 1.395 42 H HN 0.338 nan 8.280 nan 0.000 0.530 43 L N 0.307 121.609 121.223 0.132 0.000 2.202 43 L HA 0.168 4.508 4.340 -0.000 0.000 0.205 43 L C 0.379 177.282 176.870 0.055 0.000 1.083 43 L CA 0.987 55.890 54.840 0.106 0.000 0.790 43 L CB 0.195 42.312 42.059 0.097 0.000 0.942 43 L HN 0.116 nan 8.230 nan 0.000 0.452 44 L N 1.502 122.769 121.223 0.073 0.000 2.488 44 L HA 0.343 4.683 4.340 -0.000 0.000 0.250 44 L C -1.688 175.266 176.870 0.140 0.000 1.280 44 L CA -0.906 53.986 54.840 0.087 0.000 0.929 44 L CB 1.055 43.177 42.059 0.104 0.000 1.200 44 L HN -0.059 nan 8.230 nan 0.000 0.495 45 P HA -0.105 nan 4.420 nan 0.000 0.226 45 P C 0.197 177.556 177.300 0.098 0.000 1.153 45 P CA 1.034 64.168 63.100 0.057 0.000 0.777 45 P CB 0.488 32.161 31.700 -0.044 0.000 0.794 46 D N -0.530 119.905 120.400 0.058 0.000 2.369 46 D HA 0.149 4.789 4.640 -0.000 0.000 0.211 46 D C 1.066 177.359 176.300 -0.013 0.000 1.077 46 D CA -0.010 54.006 54.000 0.026 0.000 0.842 46 D CB 0.410 41.208 40.800 -0.004 0.000 0.947 46 D HN 0.245 nan 8.370 nan 0.000 0.509 47 L N 0.539 121.709 121.223 -0.089 0.000 2.474 47 L HA 0.069 4.409 4.340 -0.000 0.000 0.259 47 L C 1.107 177.816 176.870 -0.269 0.000 1.232 47 L CA -0.078 54.571 54.840 -0.318 0.000 0.821 47 L CB 0.369 41.975 42.059 -0.756 0.000 1.108 47 L HN 0.080 nan 8.230 nan 0.000 0.495 48 H N 1.138 120.001 119.070 -0.345 0.000 2.872 48 H HA 0.223 4.778 4.556 -0.000 0.000 0.273 48 H C -1.278 173.899 175.328 -0.251 0.000 1.205 48 H CA -0.619 55.292 56.048 -0.228 0.000 1.342 48 H CB 0.123 29.759 29.762 -0.210 0.000 1.469 48 H HN 0.365 nan 8.280 nan 0.000 0.487 49 Y N 4.665 124.862 120.300 -0.172 0.000 2.310 49 Y HA 0.279 4.829 4.550 0.000 0.000 0.326 49 Y C 0.345 176.154 175.900 -0.152 0.000 1.151 49 Y CA -0.546 57.500 58.100 -0.090 0.000 1.195 49 Y CB 1.195 39.760 38.460 0.175 0.000 1.210 49 Y HN 0.485 nan 8.280 nan 0.000 0.483 50 I N 3.618 124.227 120.570 0.065 0.000 2.447 50 I HA 0.193 4.363 4.170 -0.000 0.000 0.287 50 I C -1.330 174.821 176.117 0.056 0.000 1.023 50 I CA -0.852 60.434 61.300 -0.023 0.000 1.083 50 I CB 1.466 39.410 38.000 -0.093 0.000 1.245 50 I HN 0.543 nan 8.210 nan 0.000 0.434 51 Y N 6.143 126.259 120.300 -0.306 0.000 2.331 51 Y HA 0.761 5.311 4.550 -0.000 0.000 0.338 51 Y C -0.378 175.416 175.900 -0.177 0.000 0.992 51 Y CA -0.575 57.257 58.100 -0.447 0.000 1.121 51 Y CB 1.469 39.183 38.460 -1.243 0.000 1.184 51 Y HN 0.604 nan 8.280 nan 0.000 0.469 52 A N 7.270 129.784 122.820 -0.510 0.000 2.356 52 A HA 0.711 5.031 4.320 -0.000 0.000 0.310 52 A C -1.768 175.629 177.584 -0.311 0.000 1.075 52 A CA -0.599 51.343 52.037 -0.158 0.000 0.746 52 A CB 0.270 19.340 19.000 0.117 0.000 1.221 52 A HN 0.781 nan 8.150 nan 0.000 0.443 53 F N 0.291 120.056 119.950 -0.309 0.000 2.556 53 F HA 0.642 5.169 4.527 0.000 0.000 0.314 53 F C -0.455 175.291 175.800 -0.091 0.000 1.106 53 F CA -1.060 56.732 58.000 -0.347 0.000 0.911 53 F CB 1.742 40.582 39.000 -0.267 0.000 1.190 53 F HN 0.376 nan 8.300 nan 0.000 0.448 54 D N 3.361 123.757 120.400 -0.007 0.000 2.619 54 D HA 0.038 4.678 4.640 -0.000 0.000 0.224 54 D C 0.902 177.309 176.300 0.178 0.000 1.133 54 D CA -0.064 54.014 54.000 0.130 0.000 1.017 54 D CB -0.103 40.914 40.800 0.361 0.000 1.077 54 D HN 0.688 nan 8.370 nan 0.000 0.503 55 N N 1.544 120.301 118.700 0.095 0.000 2.520 55 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 55 N C 1.377 177.006 175.510 0.198 0.000 1.068 55 N CA 0.334 53.500 53.050 0.193 0.000 0.911 55 N CB -0.020 38.576 38.487 0.183 0.000 0.961 55 N HN 0.195 nan 8.380 nan 0.000 0.446 56 V N 0.687 120.703 119.914 0.170 0.000 2.488 56 V HA 0.051 4.171 4.120 -0.000 0.000 0.246 56 V C 2.260 178.491 176.094 0.228 0.000 1.046 56 V CA 1.769 64.170 62.300 0.169 0.000 1.053 56 V CB -0.507 31.398 31.823 0.136 0.000 0.679 56 V HN 0.535 nan 8.190 nan 0.000 0.458 57 A N -1.421 121.609 122.820 0.349 0.000 2.390 57 A HA 0.317 4.636 4.320 -0.000 0.000 0.232 57 A C 0.657 178.520 177.584 0.465 0.000 1.233 57 A CA -0.446 51.837 52.037 0.410 0.000 0.907 57 A CB -0.189 19.195 19.000 0.640 0.000 0.967 57 A HN 0.387 nan 8.150 nan 0.000 0.512 58 F N 2.959 123.071 119.950 0.269 0.000 2.572 58 F HA 0.396 4.923 4.527 -0.000 0.000 0.370 58 F C -2.000 173.883 175.800 0.138 0.000 1.103 58 F CA -1.807 56.294 58.000 0.169 0.000 1.286 58 F CB 0.705 39.753 39.000 0.080 0.000 1.105 58 F HN 0.057 nan 8.300 nan 0.000 0.583 59 P HA 0.101 nan 4.420 nan 0.000 0.288 59 P C -0.489 176.729 177.300 -0.137 0.000 1.267 59 P CA -0.207 62.255 63.100 -1.063 0.000 0.815 59 P CB 1.087 32.093 31.700 -1.158 0.000 0.989 60 Y N 1.347 121.526 120.300 -0.203 0.000 2.395 60 Y HA 0.024 4.574 4.550 -0.000 0.000 0.293 60 Y C 2.671 178.542 175.900 -0.047 0.000 1.123 60 Y CA 1.195 59.286 58.100 -0.014 0.000 1.227 60 Y CB -1.494 37.010 38.460 0.073 0.000 1.012 60 Y HN 0.493 nan 8.280 nan 0.000 0.552 61 G N 0.705 109.529 108.800 0.040 0.000 2.503 61 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.221 61 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.221 61 G C 1.508 176.403 174.900 -0.009 0.000 1.131 61 G CA 1.452 46.548 45.100 -0.005 0.000 0.756 61 G HN 0.602 nan 8.290 nan 0.000 0.572 62 E N -0.151 120.029 120.200 -0.033 0.000 2.122 62 E HA 0.087 4.436 4.350 -0.000 0.000 0.190 62 E C 0.617 177.203 176.600 -0.024 0.000 0.977 62 E CA -0.036 56.343 56.400 -0.035 0.000 0.820 62 E CB -0.045 29.618 29.700 -0.062 0.000 0.770 62 E HN 0.044 nan 8.360 nan 0.000 0.462 63 K N 1.980 122.372 120.400 -0.013 0.000 2.494 63 K HA 0.101 4.421 4.320 -0.000 0.000 0.273 63 K C 0.107 176.723 176.600 0.026 0.000 0.970 63 K CA 0.119 56.400 56.287 -0.011 0.000 0.963 63 K CB 0.624 33.155 32.500 0.051 0.000 0.913 63 K HN 0.030 nan 8.250 nan 0.000 0.502 64 S N 1.865 117.587 115.700 0.037 0.000 2.564 64 S HA 0.014 4.484 4.470 -0.000 0.000 0.278 64 S C 1.434 176.079 174.600 0.075 0.000 1.333 64 S CA -0.453 57.778 58.200 0.051 0.000 1.048 64 S CB 0.755 63.985 63.200 0.050 0.000 0.900 64 S HN 0.419 nan 8.310 nan 0.000 0.505 65 E N 1.751 121.975 120.200 0.040 0.000 2.110 65 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 65 E C 2.214 178.816 176.600 0.004 0.000 0.988 65 E CA 1.083 57.493 56.400 0.018 0.000 0.804 65 E CB -0.166 29.545 29.700 0.019 0.000 0.745 65 E HN 0.760 nan 8.360 nan 0.000 0.458 66 A N 0.900 123.735 122.820 0.026 0.000 1.933 66 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 66 A C 1.949 179.536 177.584 0.004 0.000 1.175 66 A CA 1.175 53.220 52.037 0.013 0.000 0.628 66 A CB -0.658 18.360 19.000 0.030 0.000 0.814 66 A HN 0.379 nan 8.150 nan 0.000 0.444 67 F N 0.754 120.657 119.950 -0.077 0.000 2.084 67 F HA -0.119 4.408 4.527 -0.000 0.000 0.296 67 F C 1.946 177.657 175.800 -0.149 0.000 1.111 67 F CA 1.552 59.492 58.000 -0.100 0.000 1.224 67 F CB -0.356 38.579 39.000 -0.108 0.000 0.991 67 F HN 0.175 nan 8.300 nan 0.000 0.471 68 I N -0.086 120.263 120.570 -0.368 0.000 2.151 68 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 68 I C 2.331 178.207 176.117 -0.402 0.000 1.080 68 I CA 1.619 62.603 61.300 -0.526 0.000 1.339 68 I CB -0.830 37.011 38.000 -0.264 0.000 1.039 68 I HN 0.063 nan 8.210 nan 0.000 0.409 69 V N 0.599 120.373 119.914 -0.232 0.000 2.255 69 V HA -0.261 3.858 4.120 -0.000 0.000 0.247 69 V C 2.533 178.508 176.094 -0.198 0.000 1.051 69 V CA 1.858 64.063 62.300 -0.158 0.000 1.018 69 V CB -0.680 31.089 31.823 -0.090 0.000 0.641 69 V HN 0.406 nan 8.190 nan 0.000 0.445 70 E N 0.024 120.082 120.200 -0.238 0.000 2.077 70 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 70 E C 2.310 178.740 176.600 -0.284 0.000 0.989 70 E CA 1.312 57.581 56.400 -0.218 0.000 0.800 70 E CB -0.374 29.218 29.700 -0.181 0.000 0.746 70 E HN 0.429 nan 8.360 nan 0.000 0.452 71 R N 0.978 121.172 120.500 -0.509 0.000 2.073 71 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 71 R C 2.294 178.425 176.300 -0.283 0.000 1.134 71 R CA 1.252 57.057 56.100 -0.491 0.000 0.952 71 R CB -0.792 28.938 30.300 -0.949 0.000 0.850 71 R HN 0.027 nan 8.270 nan 0.000 0.433 72 V N -0.159 119.585 119.914 -0.282 0.000 2.427 72 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 72 V C 2.314 178.261 176.094 -0.245 0.000 1.051 72 V CA 1.651 63.756 62.300 -0.323 0.000 1.048 72 V CB -0.379 31.298 31.823 -0.244 0.000 0.666 72 V HN 0.169 nan 8.190 nan 0.000 0.456 73 V N 0.357 120.196 119.914 -0.125 0.000 2.343 73 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 73 V C 2.692 178.804 176.094 0.029 0.000 1.051 73 V CA 2.000 64.308 62.300 0.014 0.000 1.036 73 V CB -0.999 30.814 31.823 -0.017 0.000 0.654 73 V HN 0.561 nan 8.190 nan 0.000 0.451 74 A N -0.215 122.571 122.820 -0.058 0.000 1.898 74 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 74 A C 2.168 179.722 177.584 -0.050 0.000 1.181 74 A CA 1.720 53.733 52.037 -0.040 0.000 0.620 74 A CB -0.479 18.482 19.000 -0.065 0.000 0.819 74 A HN 0.504 nan 8.150 nan 0.000 0.442 75 I N -0.412 120.089 120.570 -0.115 0.000 2.252 75 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 75 I C 2.256 178.282 176.117 -0.151 0.000 1.102 75 I CA 1.039 62.255 61.300 -0.140 0.000 1.385 75 I CB -0.249 37.635 38.000 -0.194 0.000 1.064 75 I HN 0.140 nan 8.210 nan 0.000 0.414 76 V N 0.400 120.206 119.914 -0.180 0.000 2.515 76 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 76 V C 2.454 178.500 176.094 -0.080 0.000 1.058 76 V CA 2.205 64.378 62.300 -0.211 0.000 1.064 76 V CB -0.919 30.692 31.823 -0.355 0.000 0.675 76 V HN 0.467 nan 8.190 nan 0.000 0.461 77 T N 0.525 115.176 114.554 0.162 0.000 2.746 77 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 77 T C 2.089 176.842 174.700 0.088 0.000 1.039 77 T CA 1.639 63.901 62.100 0.271 0.000 1.142 77 T CB -0.365 68.629 68.868 0.210 0.000 0.866 77 T HN 0.575 nan 8.240 nan 0.000 0.444 78 A N 0.921 123.737 122.820 -0.007 0.000 1.898 78 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 78 A C 2.576 180.087 177.584 -0.121 0.000 1.181 78 A CA 1.217 53.207 52.037 -0.077 0.000 0.620 78 A CB -0.950 17.975 19.000 -0.126 0.000 0.819 78 A HN 0.351 nan 8.150 nan 0.000 0.442 79 V N 0.136 119.977 119.914 -0.122 0.000 2.295 79 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 79 V C 2.706 178.801 176.094 0.001 0.000 1.049 79 V CA 2.270 64.516 62.300 -0.090 0.000 1.024 79 V CB -0.873 30.923 31.823 -0.045 0.000 0.648 79 V HN 0.792 nan 8.190 nan 0.000 0.447 80 Q N -0.464 119.335 119.800 -0.000 0.000 2.234 80 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 80 Q C 2.145 178.189 176.000 0.074 0.000 0.980 80 Q CA 1.485 57.325 55.803 0.062 0.000 0.869 80 Q CB 0.006 28.851 28.738 0.177 0.000 0.912 80 Q HN 0.593 nan 8.270 nan 0.000 0.436 81 E N -0.009 120.211 120.200 0.034 0.000 2.152 81 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 81 E C 1.990 178.566 176.600 -0.040 0.000 0.983 81 E CA 0.551 56.953 56.400 0.004 0.000 0.818 81 E CB 0.116 29.805 29.700 -0.019 0.000 0.758 81 E HN 0.290 nan 8.360 nan 0.000 0.467 82 R N -0.517 119.953 120.500 -0.050 0.000 2.075 82 R HA 0.037 4.377 4.340 -0.000 0.000 0.226 82 R C 0.288 176.422 176.300 -0.276 0.000 1.114 82 R CA 0.699 56.723 56.100 -0.126 0.000 0.972 82 R CB 0.031 30.339 30.300 0.013 0.000 0.869 82 R HN 0.169 nan 8.270 nan 0.000 0.437 83 Y N -0.648 119.706 120.300 0.089 0.000 2.401 83 Y HA 0.327 4.877 4.550 -0.000 0.000 0.330 83 Y C -2.309 173.613 175.900 0.037 0.000 1.071 83 Y CA -2.615 55.543 58.100 0.096 0.000 1.049 83 Y CB 2.282 40.848 38.460 0.177 0.000 1.239 83 Y HN -0.110 nan 8.280 nan 0.000 0.437 84 P HA 0.139 nan 4.420 nan 0.000 0.268 84 P C -0.869 176.447 177.300 0.028 0.000 1.205 84 P CA 0.227 63.389 63.100 0.105 0.000 0.771 84 P CB 0.628 32.391 31.700 0.105 0.000 0.858 85 L N 1.995 123.130 121.223 -0.147 0.000 2.325 85 L HA 0.532 4.872 4.340 -0.000 0.000 0.278 85 L C 1.263 177.938 176.870 -0.325 0.000 1.023 85 L CA -0.620 53.983 54.840 -0.394 0.000 0.811 85 L CB 1.605 43.081 42.059 -0.971 0.000 1.249 85 L HN 0.356 nan 8.230 nan 0.000 0.431 86 A N 3.888 126.581 122.820 -0.212 0.000 1.984 86 A HA 0.339 4.659 4.320 -0.000 0.000 0.214 86 A C 0.318 177.861 177.584 -0.068 0.000 1.173 86 A CA 0.735 52.724 52.037 -0.080 0.000 0.673 86 A CB 0.352 19.320 19.000 -0.055 0.000 0.830 86 A HN 0.614 nan 8.150 nan 0.000 0.453 87 L N -2.804 118.301 121.223 -0.197 0.000 2.724 87 L HA 0.643 4.983 4.340 -0.000 0.000 0.258 87 L C -1.783 174.993 176.870 -0.156 0.000 0.967 87 L CA -0.582 54.217 54.840 -0.069 0.000 0.891 87 L CB 1.712 43.791 42.059 0.033 0.000 1.456 87 L HN 0.143 nan 8.230 nan 0.000 0.416 88 A N 3.126 125.945 122.820 -0.000 0.000 2.393 88 A HA 0.828 5.148 4.320 -0.000 0.000 0.306 88 A C -1.596 176.054 177.584 0.110 0.000 1.050 88 A CA -0.521 51.523 52.037 0.011 0.000 0.724 88 A CB 2.037 21.046 19.000 0.014 0.000 1.248 88 A HN 0.454 nan 8.150 nan 0.000 0.424 89 V N 2.465 122.447 119.914 0.114 0.000 2.409 89 V HA 0.308 4.428 4.120 -0.000 0.000 0.291 89 V C -0.186 176.004 176.094 0.160 0.000 1.020 89 V CA -0.536 61.846 62.300 0.136 0.000 0.848 89 V CB 1.617 33.527 31.823 0.145 0.000 0.990 89 V HN 0.622 nan 8.190 nan 0.000 0.430 90 V N 4.859 124.870 119.914 0.161 0.000 2.222 90 V HA 0.269 4.389 4.120 -0.000 0.000 0.253 90 V C 1.130 177.314 176.094 0.150 0.000 1.210 90 V CA -0.022 62.410 62.300 0.221 0.000 1.079 90 V CB 0.712 32.645 31.823 0.184 0.000 1.265 90 V HN 0.973 nan 8.190 nan 0.000 0.494 91 A N 3.465 126.352 122.820 0.112 0.000 3.074 91 A HA 0.392 4.712 4.320 -0.000 0.000 0.251 91 A C 0.303 177.885 177.584 -0.002 0.000 1.695 91 A CA -0.038 52.028 52.037 0.049 0.000 1.343 91 A CB -0.468 18.563 19.000 0.052 0.000 1.078 91 A HN 0.786 nan 8.150 nan 0.000 0.644 92 C N 0.809 120.127 119.300 0.029 0.000 2.727 92 C HA 0.410 4.870 4.460 -0.000 0.000 0.369 92 C C 0.979 175.987 174.990 0.030 0.000 1.067 92 C CA -0.853 58.174 59.018 0.014 0.000 1.273 92 C CB -0.525 27.224 27.740 0.016 0.000 1.778 92 C HN 0.788 nan 8.230 nan 0.000 0.467 93 N N 1.528 120.220 118.700 -0.013 0.000 2.120 93 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 93 N C 1.851 177.343 175.510 -0.031 0.000 1.024 93 N CA 2.200 55.224 53.050 -0.044 0.000 0.852 93 N CB 0.056 38.500 38.487 -0.073 0.000 1.003 93 N HN 0.907 nan 8.380 nan 0.000 0.424 94 T N -2.971 111.595 114.554 0.019 0.000 3.098 94 T HA 0.181 4.531 4.350 -0.000 0.000 0.266 94 T C 1.433 176.212 174.700 0.133 0.000 1.145 94 T CA 0.856 62.995 62.100 0.066 0.000 1.092 94 T CB -0.029 68.908 68.868 0.114 0.000 0.908 94 T HN 0.222 nan 8.240 nan 0.000 0.526 95 A N 0.449 123.365 122.820 0.160 0.000 2.026 95 A HA 0.462 4.782 4.320 -0.000 0.000 0.198 95 A C 2.393 180.031 177.584 0.091 0.000 1.390 95 A CA 0.543 52.701 52.037 0.202 0.000 0.915 95 A CB -0.414 18.842 19.000 0.426 0.000 0.974 95 A HN 0.369 nan 8.150 nan 0.000 0.477 96 S N 0.694 116.426 115.700 0.053 0.000 2.456 96 S HA -0.256 4.213 4.470 -0.000 0.000 0.232 96 S C 2.379 176.944 174.600 -0.057 0.000 1.046 96 S CA 3.019 61.221 58.200 0.004 0.000 1.175 96 S CB -0.865 62.316 63.200 -0.032 0.000 1.129 96 S HN 0.916 nan 8.310 nan 0.000 0.420 97 T N 2.038 116.464 114.554 -0.213 0.000 2.493 97 T HA -0.257 4.093 4.350 -0.000 0.000 0.256 97 T C 1.886 176.560 174.700 -0.045 0.000 1.195 97 T CA 3.007 64.933 62.100 -0.290 0.000 1.183 97 T CB -1.592 66.856 68.868 -0.699 0.000 0.863 97 T HN 0.502 nan 8.240 nan 0.000 0.418 98 V N -0.036 119.858 119.914 -0.032 0.000 2.568 98 V HA -0.050 4.070 4.120 -0.000 0.000 0.253 98 V C 2.379 178.480 176.094 0.012 0.000 1.072 98 V CA 2.096 64.403 62.300 0.013 0.000 1.084 98 V CB -1.096 30.730 31.823 0.005 0.000 0.676 98 V HN 0.603 nan 8.190 nan 0.000 0.469 99 S N 0.009 115.716 115.700 0.011 0.000 2.492 99 S HA 0.332 4.801 4.470 -0.000 0.000 0.218 99 S C 1.703 176.321 174.600 0.030 0.000 1.016 99 S CA 0.653 58.860 58.200 0.011 0.000 0.916 99 S CB -0.036 63.172 63.200 0.014 0.000 0.791 99 S HN 0.559 nan 8.310 nan 0.000 0.513 100 L N 1.661 122.911 121.223 0.044 0.000 1.990 100 L HA -0.110 4.230 4.340 -0.000 0.000 0.213 100 L C -0.782 176.120 176.870 0.053 0.000 1.072 100 L CA 1.612 56.489 54.840 0.060 0.000 0.755 100 L CB -2.015 40.088 42.059 0.073 0.000 0.889 100 L HN 0.191 nan 8.230 nan 0.000 0.432 101 P HA -0.191 nan 4.420 nan 0.000 0.215 101 P C 1.523 178.827 177.300 0.007 0.000 1.157 101 P CA 1.924 65.042 63.100 0.031 0.000 0.868 101 P CB -0.025 31.694 31.700 0.032 0.000 0.788 102 A N -0.909 121.911 122.820 0.000 0.000 1.902 102 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 102 A C 2.212 179.781 177.584 -0.025 0.000 1.181 102 A CA 1.471 53.492 52.037 -0.026 0.000 0.623 102 A CB -1.641 17.340 19.000 -0.031 0.000 0.818 102 A HN 0.111 nan 8.150 nan 0.000 0.443 103 L N -1.377 119.870 121.223 0.041 0.000 2.109 103 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 103 L C 2.772 179.707 176.870 0.109 0.000 1.086 103 L CA 1.232 56.164 54.840 0.155 0.000 0.760 103 L CB -0.378 41.785 42.059 0.172 0.000 0.910 103 L HN 0.306 nan 8.230 nan 0.000 0.437 104 R N -0.369 120.154 120.500 0.039 0.000 2.189 104 R HA -0.164 4.176 4.340 -0.000 0.000 0.218 104 R C 2.123 178.390 176.300 -0.055 0.000 1.074 104 R CA 0.921 57.021 56.100 0.000 0.000 0.991 104 R CB -0.033 30.282 30.300 0.024 0.000 0.883 104 R HN 0.244 nan 8.270 nan 0.000 0.457 105 E N 1.217 121.371 120.200 -0.075 0.000 2.076 105 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 105 E C 1.708 178.187 176.600 -0.201 0.000 0.979 105 E CA 1.337 57.672 56.400 -0.109 0.000 0.807 105 E CB 0.123 29.769 29.700 -0.090 0.000 0.761 105 E HN 0.073 nan 8.360 nan 0.000 0.454 106 K N -1.295 118.912 120.400 -0.322 0.000 2.116 106 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 106 K C -0.279 175.851 176.600 -0.783 0.000 1.052 106 K CA 0.427 56.353 56.287 -0.601 0.000 0.952 106 K CB 0.046 32.019 32.500 -0.880 0.000 0.729 106 K HN 0.035 nan 8.250 nan 0.000 0.446 107 F N 0.618 120.383 119.950 -0.309 0.000 2.440 107 F HA 0.213 4.740 4.527 -0.000 0.000 0.328 107 F C 0.480 175.977 175.800 -0.505 0.000 1.070 107 F CA -0.945 56.724 58.000 -0.551 0.000 1.011 107 F CB 1.225 39.489 39.000 -1.226 0.000 1.226 107 F HN -0.129 nan 8.300 nan 0.000 0.491 108 D N 2.287 122.554 120.400 -0.221 0.000 2.755 108 D HA 0.149 4.788 4.640 -0.000 0.000 0.257 108 D C -0.970 175.352 176.300 0.036 0.000 1.291 108 D CA 0.361 54.316 54.000 -0.075 0.000 0.836 108 D CB 0.113 40.923 40.800 0.016 0.000 1.059 108 D HN 0.238 nan 8.370 nan 0.000 0.486 109 F N -0.630 119.399 119.950 0.132 0.000 2.588 109 F HA 0.608 5.135 4.527 -0.000 0.000 0.310 109 F C -2.770 173.082 175.800 0.086 0.000 1.082 109 F CA -3.134 54.916 58.000 0.084 0.000 0.929 109 F CB 0.351 39.385 39.000 0.056 0.000 1.254 109 F HN -0.324 nan 8.300 nan 0.000 0.455 110 P HA 0.188 nan 4.420 nan 0.000 0.268 110 P C -0.962 176.524 177.300 0.310 0.000 1.205 110 P CA -0.084 63.162 63.100 0.244 0.000 0.771 110 P CB 1.810 33.629 31.700 0.199 0.000 0.858 111 V N 3.637 123.679 119.914 0.215 0.000 2.487 111 V HA 0.238 4.358 4.120 -0.000 0.000 0.298 111 V C 0.357 176.545 176.094 0.156 0.000 1.028 111 V CA -0.778 61.644 62.300 0.204 0.000 0.860 111 V CB 2.116 34.038 31.823 0.164 0.000 0.991 111 V HN 0.286 nan 8.190 nan 0.000 0.427 112 V N 3.816 123.818 119.914 0.146 0.000 2.472 112 V HA 0.821 4.941 4.120 -0.000 0.000 0.290 112 V C 0.770 176.928 176.094 0.107 0.000 1.037 112 V CA 0.017 62.390 62.300 0.122 0.000 0.908 112 V CB 1.606 33.502 31.823 0.120 0.000 0.985 112 V HN 0.984 nan 8.190 nan 0.000 0.454 113 G N 2.446 111.299 108.800 0.088 0.000 2.667 113 G HA2 0.772 4.731 3.960 -0.000 0.000 0.310 113 G HA3 0.772 4.731 3.960 -0.000 0.000 0.310 113 G C -0.888 174.043 174.900 0.052 0.000 1.259 113 G CA -0.503 44.639 45.100 0.070 0.000 1.019 113 G HN 1.120 nan 8.290 nan 0.000 0.496 114 V N -1.900 118.030 119.914 0.026 0.000 2.686 114 V HA 0.838 4.957 4.120 -0.000 0.000 0.306 114 V C -0.321 175.760 176.094 -0.020 0.000 1.065 114 V CA -0.917 61.390 62.300 0.011 0.000 0.894 114 V CB 1.052 32.882 31.823 0.011 0.000 1.004 114 V HN 1.287 nan 8.190 nan 0.000 0.424 115 V N 1.283 121.200 119.914 0.005 0.000 2.876 115 V HA 0.807 4.927 4.120 -0.000 0.000 0.312 115 V C -2.789 173.324 176.094 0.032 0.000 1.085 115 V CA -2.627 59.685 62.300 0.019 0.000 0.945 115 V CB 1.548 33.450 31.823 0.132 0.000 1.017 115 V HN 0.770 nan 8.190 nan 0.000 0.428 116 P HA 0.188 nan 4.420 nan 0.000 0.264 116 P C 0.304 177.632 177.300 0.045 0.000 1.183 116 P CA 0.422 63.552 63.100 0.049 0.000 0.763 116 P CB 0.627 32.370 31.700 0.072 0.000 0.807 117 A N 3.880 126.719 122.820 0.032 0.000 2.711 117 A HA 0.024 4.344 4.320 -0.000 0.000 0.242 117 A C 1.512 179.105 177.584 0.015 0.000 1.607 117 A CA 0.083 52.124 52.037 0.008 0.000 1.370 117 A CB -1.548 17.456 19.000 0.007 0.000 0.934 117 A HN 0.579 nan 8.150 nan 0.000 0.628 118 I N -0.548 120.043 120.570 0.035 0.000 2.226 118 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 118 I C 2.498 178.640 176.117 0.041 0.000 1.100 118 I CA 1.618 62.955 61.300 0.061 0.000 1.374 118 I CB -0.163 37.903 38.000 0.110 0.000 1.057 118 I HN 0.581 nan 8.210 nan 0.000 0.413 119 K N 1.359 121.740 120.400 -0.033 0.000 2.001 119 K HA -0.183 4.137 4.320 -0.000 0.000 0.214 119 K C -0.499 176.074 176.600 -0.045 0.000 1.050 119 K CA 2.009 58.240 56.287 -0.092 0.000 0.934 119 K CB -0.950 31.267 32.500 -0.472 0.000 0.718 119 K HN 0.197 nan 8.250 nan 0.000 0.443 120 P HA -0.099 nan 4.420 nan 0.000 0.219 120 P C 0.966 178.263 177.300 -0.005 0.000 1.150 120 P CA 1.616 64.697 63.100 -0.033 0.000 0.814 120 P CB -0.004 31.672 31.700 -0.040 0.000 0.787 121 A N 0.880 123.703 122.820 0.005 0.000 1.933 121 A HA -0.048 4.271 4.320 -0.000 0.000 0.218 121 A C 2.490 180.085 177.584 0.018 0.000 1.175 121 A CA 2.007 54.053 52.037 0.014 0.000 0.628 121 A CB -1.482 17.533 19.000 0.026 0.000 0.814 121 A HN 0.235 nan 8.150 nan 0.000 0.444 122 A N -0.278 122.561 122.820 0.031 0.000 2.015 122 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 122 A C 2.157 179.759 177.584 0.029 0.000 1.163 122 A CA 1.323 53.383 52.037 0.039 0.000 0.646 122 A CB -0.356 18.688 19.000 0.073 0.000 0.806 122 A HN 0.554 nan 8.150 nan 0.000 0.448 123 R N -0.890 119.625 120.500 0.024 0.000 2.297 123 R HA 0.263 4.603 4.340 -0.000 0.000 0.197 123 R C 1.211 177.515 176.300 0.008 0.000 0.943 123 R CA 0.387 56.497 56.100 0.018 0.000 1.038 123 R CB -0.084 30.225 30.300 0.015 0.000 0.957 123 R HN 0.474 nan 8.270 nan 0.000 0.484 124 L N -0.606 120.620 121.223 0.005 0.000 2.470 124 L HA 0.101 4.440 4.340 -0.000 0.000 0.219 124 L C 1.272 178.139 176.870 -0.004 0.000 1.071 124 L CA 0.076 54.916 54.840 -0.000 0.000 0.850 124 L CB 0.115 42.174 42.059 -0.001 0.000 1.040 124 L HN -0.024 nan 8.230 nan 0.000 0.475 125 T N -0.201 114.350 114.554 -0.005 0.000 2.946 125 T HA 0.197 4.547 4.350 -0.000 0.000 0.311 125 T C 0.922 175.615 174.700 -0.012 0.000 1.063 125 T CA 0.606 62.699 62.100 -0.013 0.000 1.139 125 T CB 1.527 70.384 68.868 -0.018 0.000 0.994 125 T HN 0.290 nan 8.240 nan 0.000 0.547 126 A N 4.092 126.902 122.820 -0.017 0.000 2.055 126 A HA 0.161 4.481 4.320 -0.000 0.000 0.205 126 A C 1.912 179.485 177.584 -0.017 0.000 1.235 126 A CA 0.463 52.492 52.037 -0.014 0.000 0.822 126 A CB -0.053 18.939 19.000 -0.014 0.000 0.903 126 A HN 0.861 nan 8.150 nan 0.000 0.473 127 N N -0.589 118.096 118.700 -0.025 0.000 2.280 127 N HA 0.187 4.927 4.740 -0.000 0.000 0.192 127 N C 1.066 176.558 175.510 -0.030 0.000 1.109 127 N CA 1.109 54.142 53.050 -0.029 0.000 0.855 127 N CB -0.036 38.429 38.487 -0.037 0.000 0.974 127 N HN 0.749 nan 8.380 nan 0.000 0.482 128 G N 0.433 109.217 108.800 -0.027 0.000 2.162 128 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 128 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 128 G C -0.332 174.546 174.900 -0.036 0.000 0.976 128 G CA 0.399 45.485 45.100 -0.024 0.000 0.655 128 G HN 0.350 nan 8.290 nan 0.000 0.533 129 I N 1.385 121.919 120.570 -0.059 0.000 2.330 129 I HA 0.465 4.635 4.170 -0.000 0.000 0.286 129 I C 0.232 176.279 176.117 -0.117 0.000 1.025 129 I CA -0.916 60.329 61.300 -0.093 0.000 1.197 129 I CB 1.122 39.046 38.000 -0.126 0.000 1.358 129 I HN -0.132 nan 8.210 nan 0.000 0.467 130 V N 5.440 125.297 119.914 -0.095 0.000 2.417 130 V HA 0.666 4.786 4.120 -0.000 0.000 0.291 130 V C 0.723 176.748 176.094 -0.114 0.000 1.024 130 V CA -0.537 61.712 62.300 -0.085 0.000 0.861 130 V CB 1.807 33.619 31.823 -0.017 0.000 0.985 130 V HN 0.879 nan 8.190 nan 0.000 0.436 131 G N 3.493 112.182 108.800 -0.184 0.000 2.389 131 G HA2 0.620 4.580 3.960 -0.000 0.000 0.317 131 G HA3 0.620 4.580 3.960 -0.000 0.000 0.317 131 G C -1.350 173.660 174.900 0.184 0.000 1.137 131 G CA -0.465 44.529 45.100 -0.178 0.000 0.870 131 G HN 0.585 nan 8.290 nan 0.000 0.496 132 L N 1.998 123.452 121.223 0.385 0.000 2.372 132 L HA 0.559 4.899 4.340 -0.000 0.000 0.273 132 L C -0.861 176.242 176.870 0.389 0.000 0.989 132 L CA -0.618 54.419 54.840 0.328 0.000 0.841 132 L CB 1.374 43.568 42.059 0.225 0.000 1.225 132 L HN 0.382 nan 8.230 nan 0.000 0.414 133 L N 5.585 127.030 121.223 0.370 0.000 2.272 133 L HA 0.895 5.234 4.340 -0.000 0.000 0.289 133 L C 0.014 177.170 176.870 0.476 0.000 1.032 133 L CA -0.248 54.785 54.840 0.321 0.000 0.810 133 L CB 1.305 43.504 42.059 0.234 0.000 1.205 133 L HN 0.872 nan 8.230 nan 0.000 0.422 134 A N 2.419 125.492 122.820 0.420 0.000 2.567 134 A HA 0.683 5.003 4.320 -0.000 0.000 0.289 134 A C -0.551 177.178 177.584 0.241 0.000 1.177 134 A CA -0.464 51.713 52.037 0.233 0.000 0.694 134 A CB 1.817 20.870 19.000 0.090 0.000 1.292 134 A HN 0.443 nan 8.150 nan 0.000 0.425 135 T N -1.161 113.415 114.554 0.037 0.000 2.828 135 T HA 0.302 4.652 4.350 -0.000 0.000 0.290 135 T C 1.523 176.253 174.700 0.049 0.000 1.019 135 T CA 0.033 62.173 62.100 0.067 0.000 1.031 135 T CB 0.670 69.513 68.868 -0.042 0.000 1.001 135 T HN 0.692 nan 8.240 nan 0.000 0.531 136 R N 2.029 122.551 120.500 0.038 0.000 2.119 136 R HA -0.040 4.300 4.340 -0.000 0.000 0.246 136 R C 2.377 178.690 176.300 0.020 0.000 1.146 136 R CA 2.490 58.606 56.100 0.026 0.000 0.962 136 R CB -1.241 29.064 30.300 0.010 0.000 0.863 136 R HN 0.766 nan 8.270 nan 0.000 0.442 137 G N -1.955 106.849 108.800 0.006 0.000 2.448 137 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 137 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 137 G C 1.237 176.140 174.900 0.004 0.000 1.135 137 G CA 1.073 46.177 45.100 0.008 0.000 0.784 137 G HN 0.426 nan 8.290 nan 0.000 0.543 138 T N 0.929 115.480 114.554 -0.005 0.000 2.951 138 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 138 T C 2.474 177.156 174.700 -0.030 0.000 1.073 138 T CA 1.293 63.381 62.100 -0.021 0.000 1.134 138 T CB -0.101 68.750 68.868 -0.028 0.000 0.884 138 T HN 0.313 nan 8.240 nan 0.000 0.479 139 V N -0.376 119.540 119.914 0.003 0.000 3.573 139 V HA 0.318 4.438 4.120 -0.000 0.000 0.270 139 V C 1.648 177.755 176.094 0.021 0.000 1.221 139 V CA 0.818 63.127 62.300 0.014 0.000 1.163 139 V CB -0.601 31.270 31.823 0.079 0.000 0.847 139 V HN 0.280 nan 8.190 nan 0.000 0.468 140 K N 0.028 120.438 120.400 0.016 0.000 2.374 140 K HA 0.246 4.566 4.320 -0.000 0.000 0.202 140 K C 0.605 177.248 176.600 0.072 0.000 1.040 140 K CA -0.543 55.812 56.287 0.112 0.000 1.085 140 K CB 0.395 32.950 32.500 0.092 0.000 0.873 140 K HN 0.299 nan 8.250 nan 0.000 0.539 141 R N 0.970 121.420 120.500 -0.083 0.000 2.441 141 R HA 0.035 4.375 4.340 -0.000 0.000 0.284 141 R C 1.241 177.485 176.300 -0.094 0.000 1.070 141 R CA 0.258 56.333 56.100 -0.042 0.000 1.047 141 R CB 1.506 31.796 30.300 -0.017 0.000 1.016 141 R HN 0.231 nan 8.270 nan 0.000 0.477 142 S N 2.184 117.948 115.700 0.106 0.000 2.383 142 S HA -0.206 4.264 4.470 -0.000 0.000 0.227 142 S C 1.877 176.558 174.600 0.134 0.000 1.026 142 S CA 0.736 59.047 58.200 0.184 0.000 0.981 142 S CB -0.502 62.790 63.200 0.154 0.000 0.818 142 S HN 0.703 nan 8.310 nan 0.000 0.472 143 Y N 3.333 123.636 120.300 0.005 0.000 2.193 143 Y HA -0.162 4.388 4.550 -0.000 0.000 0.285 143 Y C 2.481 178.379 175.900 -0.005 0.000 1.166 143 Y CA 1.735 59.843 58.100 0.013 0.000 1.181 143 Y CB -1.068 37.400 38.460 0.013 0.000 0.976 143 Y HN 0.342 nan 8.280 nan 0.000 0.520 144 T N -0.501 114.158 114.554 0.174 0.000 2.668 144 T HA -0.169 4.181 4.350 -0.000 0.000 0.258 144 T C 1.574 176.295 174.700 0.035 0.000 1.051 144 T CA 1.556 63.693 62.100 0.061 0.000 1.155 144 T CB -0.615 68.176 68.868 -0.128 0.000 0.864 144 T HN 0.421 nan 8.240 nan 0.000 0.413 145 H N 1.716 120.853 119.070 0.112 0.000 2.400 145 H HA -0.110 4.446 4.556 -0.000 0.000 0.295 145 H C 2.261 177.620 175.328 0.053 0.000 1.118 145 H CA 1.660 57.754 56.048 0.076 0.000 1.256 145 H CB -0.355 29.443 29.762 0.060 0.000 1.365 145 H HN 0.587 nan 8.280 nan 0.000 0.502 146 E N 0.102 120.386 120.200 0.140 0.000 2.028 146 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 146 E C 2.348 178.969 176.600 0.036 0.000 0.988 146 E CA 0.616 57.044 56.400 0.047 0.000 0.799 146 E CB -0.188 29.491 29.700 -0.034 0.000 0.755 146 E HN 0.115 nan 8.360 nan 0.000 0.447 147 L N 1.408 122.669 121.223 0.064 0.000 2.079 147 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 147 L C 2.037 179.005 176.870 0.164 0.000 1.081 147 L CA 1.504 56.431 54.840 0.145 0.000 0.752 147 L CB -0.235 41.948 42.059 0.206 0.000 0.896 147 L HN 0.153 nan 8.230 nan 0.000 0.433 148 I N -0.780 119.872 120.570 0.136 0.000 2.361 148 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 148 I C 2.343 178.513 176.117 0.089 0.000 1.133 148 I CA 1.126 62.502 61.300 0.127 0.000 1.413 148 I CB -0.494 37.588 38.000 0.137 0.000 1.073 148 I HN 0.373 nan 8.210 nan 0.000 0.424 149 A N 0.218 123.072 122.820 0.057 0.000 2.044 149 A HA -0.057 4.263 4.320 -0.000 0.000 0.213 149 A C 2.384 179.936 177.584 -0.053 0.000 1.169 149 A CA 0.436 52.479 52.037 0.010 0.000 0.724 149 A CB -0.289 18.713 19.000 0.004 0.000 0.840 149 A HN 0.268 nan 8.150 nan 0.000 0.463 150 R N -1.452 118.991 120.500 -0.096 0.000 2.062 150 R HA -0.004 4.336 4.340 -0.000 0.000 0.229 150 R C 0.536 176.534 176.300 -0.504 0.000 1.128 150 R CA 1.684 57.585 56.100 -0.331 0.000 0.960 150 R CB -0.179 29.869 30.300 -0.420 0.000 0.855 150 R HN 0.463 nan 8.270 nan 0.000 0.432 151 F N -1.306 118.650 119.950 0.010 0.000 2.688 151 F HA 0.414 4.941 4.527 -0.000 0.000 0.310 151 F C 0.388 176.197 175.800 0.014 0.000 1.098 151 F CA -0.234 57.773 58.000 0.011 0.000 1.228 151 F CB 1.534 40.543 39.000 0.014 0.000 1.042 151 F HN 0.030 nan 8.300 nan 0.000 0.557 152 A N 0.068 122.967 122.820 0.131 0.000 2.992 152 A HA 0.207 4.527 4.320 -0.000 0.000 0.263 152 A C 0.851 178.463 177.584 0.047 0.000 0.928 152 A CA -0.359 51.733 52.037 0.092 0.000 1.061 152 A CB -0.740 18.319 19.000 0.099 0.000 1.173 152 A HN 0.349 nan 8.150 nan 0.000 0.482 153 N N 0.269 118.984 118.700 0.024 0.000 2.409 153 N HA -0.130 4.609 4.740 -0.000 0.000 0.179 153 N C 1.008 176.523 175.510 0.009 0.000 1.032 153 N CA 1.294 54.347 53.050 0.005 0.000 0.898 153 N CB 0.286 38.762 38.487 -0.018 0.000 0.971 153 N HN 0.551 nan 8.380 nan 0.000 0.441 154 E N -0.048 120.161 120.200 0.015 0.000 2.479 154 E HA 0.097 4.447 4.350 -0.000 0.000 0.193 154 E C 0.174 176.781 176.600 0.011 0.000 1.049 154 E CA -0.355 56.052 56.400 0.012 0.000 0.870 154 E CB -0.412 29.296 29.700 0.014 0.000 0.944 154 E HN 0.366 nan 8.360 nan 0.000 0.492 155 C N -0.257 119.052 119.300 0.015 0.000 3.171 155 C HA 0.698 5.157 4.460 -0.000 0.000 0.308 155 C C -0.846 174.151 174.990 0.011 0.000 1.334 155 C CA -1.198 57.826 59.018 0.009 0.000 1.473 155 C CB 1.203 28.948 27.740 0.010 0.000 1.866 155 C HN 0.436 nan 8.230 nan 0.000 0.465 156 Q N 1.845 121.645 119.800 -0.000 0.000 2.257 156 Q HA 0.703 5.043 4.340 -0.000 0.000 0.255 156 Q C -0.939 175.062 176.000 0.002 0.000 0.920 156 Q CA -0.451 55.354 55.803 0.003 0.000 0.927 156 Q CB 1.086 29.820 28.738 -0.007 0.000 1.229 156 Q HN 0.662 nan 8.270 nan 0.000 0.433 157 I N 2.831 123.418 120.570 0.028 0.000 2.336 157 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 157 I C -0.125 176.031 176.117 0.066 0.000 0.991 157 I CA -0.635 60.693 61.300 0.046 0.000 1.227 157 I CB 1.363 39.413 38.000 0.083 0.000 1.366 157 I HN 0.748 nan 8.210 nan 0.000 0.466 158 E N 7.290 127.522 120.200 0.054 0.000 2.055 158 E HA 0.406 4.756 4.350 -0.000 0.000 0.274 158 E C -0.348 176.452 176.600 0.333 0.000 0.949 158 E CA -0.391 56.091 56.400 0.137 0.000 0.775 158 E CB 1.697 31.370 29.700 -0.044 0.000 1.097 158 E HN 0.477 nan 8.360 nan 0.000 0.404 159 M N 2.876 122.658 119.600 0.304 0.000 2.277 159 M HA 0.414 4.894 4.480 -0.000 0.000 0.350 159 M C -0.163 176.304 176.300 0.279 0.000 1.180 159 M CA -0.547 54.932 55.300 0.298 0.000 1.103 159 M CB 1.135 33.861 32.600 0.211 0.000 1.577 159 M HN 0.293 nan 8.290 nan 0.000 0.459 160 L N 2.113 123.446 121.223 0.184 0.000 2.555 160 L HA 0.561 4.901 4.340 -0.000 0.000 0.264 160 L C -0.611 176.252 176.870 -0.012 0.000 0.972 160 L CA -0.338 54.479 54.840 -0.038 0.000 0.876 160 L CB 1.402 43.182 42.059 -0.465 0.000 1.216 160 L HN 0.809 nan 8.230 nan 0.000 0.415 161 G N 1.549 110.358 108.800 0.016 0.000 2.322 161 G HA2 0.485 4.445 3.960 -0.000 0.000 0.309 161 G HA3 0.485 4.445 3.960 -0.000 0.000 0.309 161 G C -0.921 173.993 174.900 0.023 0.000 1.121 161 G CA -0.287 44.845 45.100 0.053 0.000 0.886 161 G HN 0.433 nan 8.290 nan 0.000 0.447 162 S N 1.118 116.865 115.700 0.078 0.000 2.775 162 S HA 0.518 4.988 4.470 -0.000 0.000 0.277 162 S C 0.956 175.618 174.600 0.103 0.000 1.156 162 S CA 0.167 58.389 58.200 0.037 0.000 1.081 162 S CB 1.121 64.281 63.200 -0.067 0.000 1.054 162 S HN 1.063 nan 8.310 nan 0.000 0.482 163 A N 3.440 126.287 122.820 0.045 0.000 2.014 163 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 163 A C 1.776 179.384 177.584 0.039 0.000 1.163 163 A CA 1.355 53.410 52.037 0.030 0.000 0.652 163 A CB -0.491 18.499 19.000 -0.015 0.000 0.808 163 A HN 0.879 nan 8.150 nan 0.000 0.449 164 E N -0.624 119.588 120.200 0.019 0.000 2.110 164 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 164 E C 1.940 178.554 176.600 0.022 0.000 0.988 164 E CA 1.241 57.647 56.400 0.011 0.000 0.804 164 E CB -0.184 29.506 29.700 -0.018 0.000 0.745 164 E HN 0.653 nan 8.360 nan 0.000 0.458 165 M N 0.077 119.681 119.600 0.007 0.000 2.229 165 M HA -0.145 4.335 4.480 -0.000 0.000 0.264 165 M C 1.957 178.364 176.300 0.178 0.000 1.063 165 M CA 0.976 56.257 55.300 -0.032 0.000 1.114 165 M CB 0.191 32.575 32.600 -0.360 0.000 1.387 165 M HN 0.068 nan 8.290 nan 0.000 0.420 166 V N 0.500 120.578 119.914 0.275 0.000 2.343 166 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 166 V C 2.286 178.466 176.094 0.143 0.000 1.051 166 V CA 1.727 64.132 62.300 0.175 0.000 1.036 166 V CB -0.834 30.973 31.823 -0.027 0.000 0.654 166 V HN 0.450 nan 8.190 nan 0.000 0.451 167 E N 0.080 120.361 120.200 0.136 0.000 2.110 167 E HA -0.132 4.217 4.350 -0.000 0.000 0.193 167 E C 2.209 178.873 176.600 0.107 0.000 0.988 167 E CA 1.000 57.480 56.400 0.133 0.000 0.804 167 E CB -0.315 29.442 29.700 0.096 0.000 0.745 167 E HN 0.529 nan 8.360 nan 0.000 0.458 168 L N 0.299 121.575 121.223 0.088 0.000 2.046 168 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 168 L C 2.492 179.422 176.870 0.099 0.000 1.077 168 L CA 1.159 56.039 54.840 0.066 0.000 0.747 168 L CB -0.503 41.572 42.059 0.025 0.000 0.896 168 L HN 0.063 nan 8.230 nan 0.000 0.432 169 A N -0.489 122.428 122.820 0.161 0.000 1.898 169 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 169 A C 2.222 179.912 177.584 0.177 0.000 1.181 169 A CA 1.286 53.441 52.037 0.197 0.000 0.620 169 A CB -0.332 18.878 19.000 0.350 0.000 0.819 169 A HN 0.319 nan 8.150 nan 0.000 0.442 170 E N 0.040 120.370 120.200 0.215 0.000 2.038 170 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 170 E C 2.424 179.172 176.600 0.246 0.000 1.000 170 E CA 1.323 57.838 56.400 0.192 0.000 0.803 170 E CB -0.664 29.094 29.700 0.096 0.000 0.750 170 E HN 0.548 nan 8.360 nan 0.000 0.448 171 A N 1.805 124.710 122.820 0.141 0.000 1.892 171 A HA -0.278 4.041 4.320 -0.000 0.000 0.218 171 A C 2.176 179.827 177.584 0.112 0.000 1.188 171 A CA 2.250 54.353 52.037 0.110 0.000 0.631 171 A CB -0.580 18.455 19.000 0.058 0.000 0.822 171 A HN 0.213 nan 8.150 nan 0.000 0.447 172 K N -0.325 120.123 120.400 0.079 0.000 2.020 172 K HA -0.120 4.200 4.320 -0.000 0.000 0.212 172 K C 1.674 178.287 176.600 0.022 0.000 1.050 172 K CA 1.736 58.051 56.287 0.047 0.000 0.929 172 K CB -0.331 32.193 32.500 0.041 0.000 0.714 172 K HN 0.470 nan 8.250 nan 0.000 0.443 173 L N 0.143 121.360 121.223 -0.010 0.000 2.551 173 L HA -0.087 4.253 4.340 -0.000 0.000 0.228 173 L C 1.695 178.442 176.870 -0.204 0.000 1.153 173 L CA 0.655 55.429 54.840 -0.110 0.000 0.851 173 L CB -0.504 41.437 42.059 -0.198 0.000 0.959 173 L HN 0.362 nan 8.230 nan 0.000 0.451 174 H N -0.167 118.872 119.070 -0.051 0.000 2.539 174 H HA 0.131 4.687 4.556 -0.000 0.000 0.269 174 H C 1.589 176.901 175.328 -0.025 0.000 0.980 174 H CA 0.916 56.937 56.048 -0.046 0.000 1.152 174 H CB 0.999 30.736 29.762 -0.042 0.000 1.407 174 H HN 0.445 nan 8.280 nan 0.000 0.564 175 G N 1.194 110.029 108.800 0.057 0.000 2.184 175 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.206 175 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.206 175 G C -0.127 174.795 174.900 0.036 0.000 0.995 175 G CA -0.275 44.846 45.100 0.035 0.000 0.651 175 G HN 0.300 nan 8.290 nan 0.000 0.511 176 E N 1.648 121.877 120.200 0.049 0.000 2.277 176 E HA 0.512 4.861 4.350 -0.000 0.000 0.274 176 E C -0.289 176.326 176.600 0.025 0.000 1.022 176 E CA -0.481 55.940 56.400 0.034 0.000 0.853 176 E CB 0.921 30.642 29.700 0.035 0.000 1.086 176 E HN 0.306 nan 8.360 nan 0.000 0.397 177 D N 1.081 121.491 120.400 0.016 0.000 2.302 177 D HA 0.124 4.764 4.640 -0.000 0.000 0.248 177 D C -0.352 175.955 176.300 0.011 0.000 1.094 177 D CA -0.321 53.686 54.000 0.011 0.000 0.897 177 D CB 1.402 42.206 40.800 0.006 0.000 1.200 177 D HN 0.078 nan 8.370 nan 0.000 0.429 178 V N 1.841 121.761 119.914 0.010 0.000 2.508 178 V HA 0.003 4.123 4.120 -0.000 0.000 0.281 178 V C 0.880 176.974 176.094 -0.001 0.000 1.041 178 V CA -0.258 62.046 62.300 0.007 0.000 1.016 178 V CB 1.211 33.038 31.823 0.006 0.000 0.984 178 V HN 0.506 nan 8.190 nan 0.000 0.478 179 S N 5.298 120.996 115.700 -0.004 0.000 2.430 179 S HA 0.263 4.733 4.470 -0.000 0.000 0.282 179 S C 1.079 175.671 174.600 -0.014 0.000 1.186 179 S CA -0.624 57.571 58.200 -0.008 0.000 1.060 179 S CB 0.086 63.281 63.200 -0.008 0.000 0.966 179 S HN 0.606 nan 8.310 nan 0.000 0.501 180 L N 3.690 124.905 121.223 -0.012 0.000 2.131 180 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 180 L C 1.920 178.779 176.870 -0.019 0.000 1.092 180 L CA 0.920 55.750 54.840 -0.016 0.000 0.759 180 L CB -0.424 41.629 42.059 -0.010 0.000 0.903 180 L HN 0.580 nan 8.230 nan 0.000 0.435 181 D N 0.465 120.856 120.400 -0.015 0.000 2.144 181 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 181 D C 2.237 178.523 176.300 -0.024 0.000 0.978 181 D CA 1.442 55.432 54.000 -0.016 0.000 0.833 181 D CB 0.131 40.923 40.800 -0.012 0.000 0.961 181 D HN 0.313 nan 8.370 nan 0.000 0.470 182 A N 0.861 123.666 122.820 -0.026 0.000 1.898 182 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 182 A C 2.387 179.940 177.584 -0.051 0.000 1.181 182 A CA 0.731 52.748 52.037 -0.033 0.000 0.620 182 A CB -0.713 18.270 19.000 -0.028 0.000 0.819 182 A HN 0.176 nan 8.150 nan 0.000 0.442 183 L N -0.736 120.454 121.223 -0.054 0.000 2.017 183 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 183 L C 2.605 179.430 176.870 -0.075 0.000 1.073 183 L CA 1.760 56.553 54.840 -0.078 0.000 0.745 183 L CB -0.384 41.634 42.059 -0.068 0.000 0.894 183 L HN 0.389 nan 8.230 nan 0.000 0.432 184 K N -0.576 119.796 120.400 -0.047 0.000 2.103 184 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 184 K C 2.183 178.757 176.600 -0.043 0.000 1.048 184 K CA 1.277 57.544 56.287 -0.034 0.000 0.930 184 K CB -0.140 32.349 32.500 -0.017 0.000 0.716 184 K HN 0.044 nan 8.250 nan 0.000 0.444 185 R N 1.647 122.120 120.500 -0.046 0.000 2.066 185 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 185 R C 1.901 178.156 176.300 -0.075 0.000 1.131 185 R CA 1.364 57.435 56.100 -0.048 0.000 0.955 185 R CB -0.536 29.739 30.300 -0.040 0.000 0.851 185 R HN 0.151 nan 8.270 nan 0.000 0.432 186 I N 0.213 120.723 120.570 -0.100 0.000 2.208 186 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 186 I C 1.539 177.530 176.117 -0.209 0.000 1.097 186 I CA 1.239 62.450 61.300 -0.147 0.000 1.363 186 I CB -0.155 37.743 38.000 -0.170 0.000 1.051 186 I HN 0.151 nan 8.210 nan 0.000 0.413 187 L N 0.108 121.218 121.223 -0.189 0.000 2.612 187 L HA 0.066 4.406 4.340 -0.000 0.000 0.230 187 L C 2.341 179.159 176.870 -0.086 0.000 1.140 187 L CA 0.048 54.759 54.840 -0.215 0.000 0.896 187 L CB -0.453 41.531 42.059 -0.126 0.000 1.065 187 L HN 0.165 nan 8.230 nan 0.000 0.447 188 R N 1.294 121.756 120.500 -0.063 0.000 2.113 188 R HA -0.206 4.134 4.340 -0.000 0.000 0.244 188 R C -0.450 175.870 176.300 0.034 0.000 1.142 188 R CA 2.051 58.146 56.100 -0.008 0.000 0.953 188 R CB -1.029 29.261 30.300 -0.016 0.000 0.860 188 R HN 0.217 nan 8.270 nan 0.000 0.438 189 P HA -0.203 nan 4.420 nan 0.000 0.216 189 P C 0.492 177.950 177.300 0.264 0.000 1.157 189 P CA 1.381 64.537 63.100 0.092 0.000 0.880 189 P CB -0.220 31.497 31.700 0.028 0.000 0.791 190 W N -0.888 120.412 121.300 0.001 0.000 2.418 190 W HA 0.080 4.740 4.660 -0.001 0.000 0.292 190 W C 2.102 178.620 176.519 -0.000 0.000 1.213 190 W CA 0.532 57.878 57.345 0.002 0.000 1.283 190 W CB -1.552 27.908 29.460 -0.001 0.000 1.119 190 W HN -0.089 nan 8.180 nan 0.000 0.542 191 L N 0.015 121.373 121.223 0.226 0.000 2.362 191 L HA -0.088 4.252 4.340 -0.000 0.000 0.219 191 L C 1.978 178.900 176.870 0.088 0.000 1.134 191 L CA 1.034 55.949 54.840 0.125 0.000 0.807 191 L CB -0.543 41.565 42.059 0.082 0.000 0.927 191 L HN -0.115 nan 8.230 nan 0.000 0.447 192 R N -0.897 119.660 120.500 0.096 0.000 2.359 192 R HA 0.223 4.563 4.340 -0.000 0.000 0.231 192 R C 0.269 176.606 176.300 0.060 0.000 0.913 192 R CA -0.172 55.968 56.100 0.066 0.000 1.075 192 R CB 0.229 30.564 30.300 0.058 0.000 1.087 192 R HN 0.264 nan 8.270 nan 0.000 0.515 193 M N 0.842 120.484 119.600 0.069 0.000 2.235 193 M HA 0.078 4.558 4.480 -0.000 0.000 0.351 193 M C 1.539 177.848 176.300 0.016 0.000 1.178 193 M CA 0.146 55.469 55.300 0.039 0.000 1.143 193 M CB 1.295 33.907 32.600 0.019 0.000 1.530 193 M HN -0.121 nan 8.290 nan 0.000 0.461 194 K N 2.078 122.482 120.400 0.007 0.000 2.026 194 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 194 K C 0.214 176.807 176.600 -0.010 0.000 1.048 194 K CA 1.607 57.894 56.287 0.001 0.000 0.929 194 K CB 0.277 32.776 32.500 -0.001 0.000 0.713 194 K HN 0.733 nan 8.250 nan 0.000 0.439 195 E N 1.770 121.955 120.200 -0.024 0.000 2.437 195 E HA 0.255 4.605 4.350 -0.000 0.000 0.238 195 E C -2.504 174.052 176.600 -0.074 0.000 0.969 195 E CA -2.369 54.007 56.400 -0.040 0.000 0.759 195 E CB 1.339 31.016 29.700 -0.038 0.000 1.283 195 E HN 0.106 nan 8.360 nan 0.000 0.416 196 P HA 0.221 nan 4.420 nan 0.000 0.273 196 P C -2.598 174.572 177.300 -0.216 0.000 1.250 196 P CA -1.525 61.477 63.100 -0.163 0.000 0.793 196 P CB 0.037 31.680 31.700 -0.095 0.000 1.011 197 P HA -0.002 nan 4.420 nan 0.000 0.266 197 P C 0.473 177.655 177.300 -0.196 0.000 1.195 197 P CA 0.483 63.388 63.100 -0.325 0.000 0.768 197 P CB 0.099 31.469 31.700 -0.549 0.000 0.838 198 D N 0.226 120.551 120.400 -0.126 0.000 2.350 198 D HA -0.001 4.639 4.640 -0.000 0.000 0.213 198 D C -0.385 175.881 176.300 -0.058 0.000 1.031 198 D CA 0.475 54.429 54.000 -0.075 0.000 0.861 198 D CB -0.146 40.622 40.800 -0.052 0.000 0.926 198 D HN 0.165 nan 8.370 nan 0.000 0.520 199 T N 0.259 114.769 114.554 -0.074 0.000 2.937 199 T HA 0.473 4.823 4.350 -0.000 0.000 0.297 199 T C -0.839 173.836 174.700 -0.042 0.000 0.991 199 T CA -0.625 61.451 62.100 -0.039 0.000 0.990 199 T CB 2.478 71.332 68.868 -0.024 0.000 0.991 199 T HN -0.165 nan 8.240 nan 0.000 0.440 200 V N 3.688 123.611 119.914 0.014 0.000 2.409 200 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 200 V C -0.020 176.148 176.094 0.123 0.000 1.020 200 V CA -0.823 61.526 62.300 0.082 0.000 0.848 200 V CB 1.843 33.772 31.823 0.175 0.000 0.990 200 V HN 0.741 nan 8.190 nan 0.000 0.430 201 V N 6.539 126.540 119.914 0.145 0.000 2.461 201 V HA 0.308 4.428 4.120 -0.000 0.000 0.275 201 V C 0.198 176.410 176.094 0.197 0.000 1.047 201 V CA -0.346 62.038 62.300 0.140 0.000 0.955 201 V CB 1.354 33.248 31.823 0.119 0.000 0.988 201 V HN 0.622 nan 8.190 nan 0.000 0.471 202 L N 5.140 126.472 121.223 0.182 0.000 2.302 202 L HA 0.383 4.723 4.340 -0.000 0.000 0.285 202 L C 1.339 178.295 176.870 0.143 0.000 1.090 202 L CA -0.038 54.953 54.840 0.251 0.000 0.866 202 L CB 0.620 42.823 42.059 0.240 0.000 1.244 202 L HN 0.815 nan 8.230 nan 0.000 0.435 203 G N 1.798 110.677 108.800 0.131 0.000 3.440 203 G HA2 0.143 4.103 3.960 -0.000 0.000 0.263 203 G HA3 0.143 4.103 3.960 -0.000 0.000 0.263 203 G C -0.121 174.703 174.900 -0.126 0.000 1.236 203 G CA -0.044 45.070 45.100 0.024 0.000 0.927 203 G HN 0.584 nan 8.290 nan 0.000 0.530 204 C N 0.719 119.837 119.300 -0.304 0.000 2.516 204 C HA 0.502 4.962 4.460 -0.000 0.000 0.338 204 C C 1.841 176.623 174.990 -0.347 0.000 1.132 204 C CA 0.085 58.773 59.018 -0.549 0.000 1.310 204 C CB 0.705 27.566 27.740 -1.466 0.000 1.898 204 C HN 0.443 nan 8.230 nan 0.000 0.452 205 T N 0.718 115.182 114.554 -0.151 0.000 3.025 205 T HA -0.158 4.192 4.350 -0.000 0.000 0.270 205 T C 1.133 175.799 174.700 -0.056 0.000 1.126 205 T CA 1.692 63.750 62.100 -0.071 0.000 1.105 205 T CB -0.457 68.376 68.868 -0.057 0.000 0.884 205 T HN 0.899 nan 8.240 nan 0.000 0.522 206 H N -0.121 118.855 119.070 -0.158 0.000 2.436 206 H HA 0.289 4.844 4.556 -0.000 0.000 0.294 206 H C 1.643 177.093 175.328 0.203 0.000 1.048 206 H CA 1.233 57.279 56.048 -0.004 0.000 1.353 206 H CB -0.367 29.418 29.762 0.039 0.000 1.414 206 H HN 0.494 nan 8.280 nan 0.000 0.536 207 F N 0.188 120.220 119.950 0.137 0.000 2.134 207 F HA -0.099 4.428 4.527 0.000 0.000 0.299 207 F C -0.475 175.357 175.800 0.054 0.000 1.097 207 F CA 0.101 58.151 58.000 0.083 0.000 1.264 207 F CB -1.235 37.807 39.000 0.071 0.000 1.001 207 F HN 0.208 nan 8.300 nan 0.000 0.479 208 P HA -0.175 nan 4.420 nan 0.000 0.219 208 P C 1.483 178.842 177.300 0.098 0.000 1.146 208 P CA 1.296 64.472 63.100 0.127 0.000 0.808 208 P CB -0.129 31.619 31.700 0.079 0.000 0.779 209 L N -1.867 119.418 121.223 0.103 0.000 2.362 209 L HA -0.099 4.241 4.340 -0.000 0.000 0.219 209 L C 1.690 178.604 176.870 0.075 0.000 1.134 209 L CA 0.991 55.876 54.840 0.075 0.000 0.807 209 L CB -0.554 41.535 42.059 0.050 0.000 0.927 209 L HN 0.029 nan 8.230 nan 0.000 0.447 210 L N -0.907 120.372 121.223 0.093 0.000 2.769 210 L HA 0.071 4.411 4.340 -0.000 0.000 0.240 210 L C 2.066 178.958 176.870 0.038 0.000 1.163 210 L CA -0.095 54.778 54.840 0.055 0.000 0.962 210 L CB 0.009 42.091 42.059 0.038 0.000 1.258 210 L HN 0.246 nan 8.230 nan 0.000 0.513 211 Q N 1.318 121.148 119.800 0.049 0.000 2.062 211 Q HA -0.325 4.015 4.340 -0.000 0.000 0.209 211 Q C 1.940 177.954 176.000 0.023 0.000 0.996 211 Q CA 2.589 58.415 55.803 0.039 0.000 0.859 211 Q CB 0.082 28.842 28.738 0.037 0.000 0.920 211 Q HN 0.566 nan 8.270 nan 0.000 0.415 212 E N -0.334 119.875 120.200 0.016 0.000 2.038 212 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 212 E C 1.795 178.399 176.600 0.006 0.000 1.000 212 E CA 1.739 58.145 56.400 0.008 0.000 0.803 212 E CB 0.046 29.748 29.700 0.004 0.000 0.750 212 E HN 0.392 nan 8.360 nan 0.000 0.448 213 E N 0.446 120.649 120.200 0.004 0.000 2.085 213 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 213 E C 2.116 178.711 176.600 -0.007 0.000 0.994 213 E CA 1.068 57.466 56.400 -0.004 0.000 0.801 213 E CB -0.183 29.512 29.700 -0.008 0.000 0.743 213 E HN 0.308 nan 8.360 nan 0.000 0.453 214 L N 0.053 121.272 121.223 -0.006 0.000 2.046 214 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 214 L C 2.218 179.098 176.870 0.017 0.000 1.077 214 L CA 0.916 55.754 54.840 -0.004 0.000 0.747 214 L CB -0.354 41.706 42.059 0.001 0.000 0.896 214 L HN 0.181 nan 8.230 nan 0.000 0.432 215 L N -0.880 120.354 121.223 0.019 0.000 2.275 215 L HA -0.179 4.160 4.340 -0.000 0.000 0.215 215 L C 2.477 179.357 176.870 0.016 0.000 1.119 215 L CA 0.867 55.719 54.840 0.021 0.000 0.790 215 L CB -0.345 41.724 42.059 0.017 0.000 0.919 215 L HN 0.385 nan 8.230 nan 0.000 0.443 216 Q N -1.030 118.776 119.800 0.010 0.000 2.269 216 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 216 Q C 2.190 178.196 176.000 0.010 0.000 0.946 216 Q CA 0.862 56.669 55.803 0.007 0.000 0.877 216 Q CB 0.308 29.047 28.738 0.003 0.000 0.963 216 Q HN 0.374 nan 8.270 nan 0.000 0.472 217 V N 0.608 120.528 119.914 0.011 0.000 2.685 217 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 217 V C 1.152 177.266 176.094 0.033 0.000 1.054 217 V CA 0.445 62.753 62.300 0.014 0.000 1.076 217 V CB -0.004 31.818 31.823 -0.001 0.000 0.725 217 V HN 0.199 nan 8.190 nan 0.000 0.467 218 L N 2.589 123.840 121.223 0.047 0.000 2.461 218 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 218 L C -1.808 175.095 176.870 0.054 0.000 1.197 218 L CA -1.443 53.443 54.840 0.077 0.000 0.836 218 L CB -0.122 41.995 42.059 0.096 0.000 1.105 218 L HN 0.141 nan 8.230 nan 0.000 0.477 219 P HA -0.011 nan 4.420 nan 0.000 0.266 219 P C -0.807 176.505 177.300 0.021 0.000 1.195 219 P CA -0.189 62.930 63.100 0.033 0.000 0.768 219 P CB 0.289 32.006 31.700 0.027 0.000 0.838 220 E N 1.105 121.314 120.200 0.014 0.000 2.508 220 E HA 0.156 4.506 4.350 -0.000 0.000 0.266 220 E C 1.358 177.961 176.600 0.004 0.000 1.010 220 E CA 0.748 57.154 56.400 0.009 0.000 0.955 220 E CB -0.482 29.221 29.700 0.006 0.000 0.946 220 E HN 0.791 nan 8.360 nan 0.000 0.454 221 G N 2.501 111.303 108.800 0.003 0.000 2.179 221 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 221 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 221 G C 0.347 175.246 174.900 -0.003 0.000 0.977 221 G CA 0.347 45.447 45.100 -0.001 0.000 0.641 221 G HN 0.539 nan 8.290 nan 0.000 0.533 222 T N 1.078 115.634 114.554 0.003 0.000 2.834 222 T HA 0.432 4.782 4.350 -0.000 0.000 0.298 222 T C 0.535 175.242 174.700 0.011 0.000 0.966 222 T CA 0.114 62.216 62.100 0.003 0.000 1.141 222 T CB 1.368 70.248 68.868 0.021 0.000 0.905 222 T HN 0.522 nan 8.240 nan 0.000 0.535 223 R N 3.651 124.154 120.500 0.005 0.000 2.294 223 R HA 0.438 4.778 4.340 -0.000 0.000 0.319 223 R C -0.705 175.610 176.300 0.026 0.000 0.984 223 R CA -0.651 55.456 56.100 0.012 0.000 0.861 223 R CB 0.395 30.697 30.300 0.003 0.000 1.104 223 R HN 0.585 nan 8.270 nan 0.000 0.451 224 L N 4.833 126.077 121.223 0.035 0.000 2.312 224 L HA 0.449 4.788 4.340 -0.000 0.000 0.281 224 L C -0.592 176.305 176.870 0.044 0.000 1.070 224 L CA -0.899 53.974 54.840 0.054 0.000 0.805 224 L CB 1.678 43.773 42.059 0.061 0.000 1.174 224 L HN 0.370 nan 8.230 nan 0.000 0.434 225 V N 1.844 121.791 119.914 0.055 0.000 2.588 225 V HA 0.442 4.562 4.120 -0.000 0.000 0.304 225 V C -0.779 175.346 176.094 0.053 0.000 1.042 225 V CA -0.602 61.722 62.300 0.041 0.000 0.877 225 V CB 1.985 33.828 31.823 0.032 0.000 0.996 225 V HN 0.939 nan 8.190 nan 0.000 0.425 226 D N 2.244 122.666 120.400 0.037 0.000 2.732 226 D HA 0.433 5.073 4.640 -0.000 0.000 0.292 226 D C 0.316 176.626 176.300 0.017 0.000 1.135 226 D CA -0.497 53.526 54.000 0.038 0.000 1.071 226 D CB 1.617 42.446 40.800 0.047 0.000 1.457 226 D HN 0.151 nan 8.370 nan 0.000 0.547 227 S N -1.361 114.348 115.700 0.014 0.000 2.556 227 S HA 0.236 4.706 4.470 -0.000 0.000 0.216 227 S C 1.800 176.403 174.600 0.005 0.000 0.970 227 S CA 0.052 58.255 58.200 0.005 0.000 0.912 227 S CB -0.003 63.202 63.200 0.007 0.000 0.790 227 S HN 0.630 nan 8.310 nan 0.000 0.504 228 G N 2.702 111.505 108.800 0.005 0.000 2.631 228 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 228 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 228 G C 1.588 176.484 174.900 -0.006 0.000 1.214 228 G CA 1.161 46.261 45.100 0.001 0.000 0.785 228 G HN 0.581 nan 8.290 nan 0.000 0.596 229 A N 0.824 123.632 122.820 -0.021 0.000 1.933 229 A HA 0.257 4.577 4.320 -0.000 0.000 0.218 229 A C 2.810 180.388 177.584 -0.009 0.000 1.175 229 A CA 2.443 54.465 52.037 -0.026 0.000 0.628 229 A CB -0.743 18.232 19.000 -0.042 0.000 0.814 229 A HN 1.005 nan 8.150 nan 0.000 0.444 230 A N -0.235 122.580 122.820 -0.010 0.000 1.969 230 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 230 A C 1.959 179.546 177.584 0.006 0.000 1.169 230 A CA 1.441 53.471 52.037 -0.010 0.000 0.635 230 A CB -0.397 18.589 19.000 -0.023 0.000 0.810 230 A HN 0.411 nan 8.150 nan 0.000 0.445 231 I N -0.052 120.528 120.570 0.018 0.000 2.252 231 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 231 I C 2.919 179.070 176.117 0.057 0.000 1.102 231 I CA 1.303 62.627 61.300 0.041 0.000 1.385 231 I CB -1.644 36.385 38.000 0.047 0.000 1.064 231 I HN 0.354 nan 8.210 nan 0.000 0.414 232 A N 1.199 124.046 122.820 0.046 0.000 1.865 232 A HA -0.219 4.100 4.320 -0.000 0.000 0.217 232 A C 2.492 180.116 177.584 0.066 0.000 1.191 232 A CA 1.529 53.600 52.037 0.057 0.000 0.623 232 A CB -0.638 18.384 19.000 0.036 0.000 0.826 232 A HN 0.316 nan 8.150 nan 0.000 0.444 233 R N -1.289 119.241 120.500 0.050 0.000 2.091 233 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 233 R C 2.446 178.800 176.300 0.090 0.000 1.136 233 R CA 1.620 57.755 56.100 0.058 0.000 0.959 233 R CB -0.297 30.019 30.300 0.027 0.000 0.856 233 R HN 0.446 nan 8.270 nan 0.000 0.437 234 R N 0.647 121.191 120.500 0.073 0.000 2.096 234 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 234 R C 1.885 178.289 176.300 0.173 0.000 1.127 234 R CA 1.940 58.104 56.100 0.107 0.000 0.968 234 R CB -0.746 29.592 30.300 0.063 0.000 0.861 234 R HN 0.084 nan 8.270 nan 0.000 0.440 235 T N 0.155 114.788 114.554 0.131 0.000 2.737 235 T HA -0.054 4.296 4.350 -0.000 0.000 0.265 235 T C 1.753 176.516 174.700 0.106 0.000 1.038 235 T CA 1.488 63.662 62.100 0.124 0.000 1.144 235 T CB -0.474 68.465 68.868 0.118 0.000 0.866 235 T HN 0.419 nan 8.240 nan 0.000 0.434 236 A N 0.176 123.056 122.820 0.100 0.000 1.933 236 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 236 A C 2.047 179.655 177.584 0.040 0.000 1.175 236 A CA 1.435 53.510 52.037 0.063 0.000 0.628 236 A CB -1.053 17.987 19.000 0.066 0.000 0.814 236 A HN 0.702 nan 8.150 nan 0.000 0.444 237 W N 0.458 121.698 121.300 -0.100 0.000 2.381 237 W HA -0.077 4.583 4.660 -0.000 0.000 0.301 237 W C 1.751 178.143 176.519 -0.211 0.000 1.205 237 W CA 1.712 58.926 57.345 -0.218 0.000 1.285 237 W CB -0.191 29.171 29.460 -0.164 0.000 1.133 237 W HN 0.244 nan 8.180 nan 0.000 0.521 238 L N 0.005 121.296 121.223 0.113 0.000 2.093 238 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 238 L C 2.321 179.147 176.870 -0.074 0.000 1.085 238 L CA 0.892 55.751 54.840 0.031 0.000 0.755 238 L CB -0.856 41.309 42.059 0.177 0.000 0.904 238 L HN 0.006 nan 8.230 nan 0.000 0.435 239 L N -0.638 120.553 121.223 -0.052 0.000 2.362 239 L HA -0.130 4.210 4.340 -0.000 0.000 0.219 239 L C 2.406 179.218 176.870 -0.096 0.000 1.134 239 L CA 0.642 55.451 54.840 -0.052 0.000 0.807 239 L CB -0.267 41.772 42.059 -0.033 0.000 0.927 239 L HN 0.286 nan 8.230 nan 0.000 0.447 240 E N -1.055 119.022 120.200 -0.205 0.000 2.166 240 E HA -0.015 4.335 4.350 -0.000 0.000 0.192 240 E C 1.402 177.962 176.600 -0.066 0.000 0.967 240 E CA 0.971 57.260 56.400 -0.185 0.000 0.840 240 E CB 0.142 29.647 29.700 -0.326 0.000 0.795 240 E HN 0.641 nan 8.360 nan 0.000 0.470 241 H N -0.969 117.799 119.070 -0.503 0.000 2.755 241 H HA 0.318 4.874 4.556 -0.000 0.000 0.273 241 H C 0.788 175.928 175.328 -0.315 0.000 1.055 241 H CA 0.079 55.814 56.048 -0.523 0.000 1.191 241 H CB 1.142 30.288 29.762 -1.027 0.000 1.536 241 H HN 0.037 nan 8.280 nan 0.000 0.529 242 E N 0.444 120.588 120.200 -0.094 0.000 2.640 242 E HA 0.202 4.552 4.350 -0.000 0.000 0.197 242 E C 0.260 176.881 176.600 0.035 0.000 0.925 242 E CA -0.109 56.288 56.400 -0.006 0.000 1.604 242 E CB 0.869 30.596 29.700 0.045 0.000 1.769 242 E HN 0.183 nan 8.360 nan 0.000 0.965 243 A N 3.884 126.721 122.820 0.027 0.000 2.520 243 A HA 0.260 4.579 4.320 -0.000 0.000 0.245 243 A C -2.021 175.593 177.584 0.050 0.000 1.072 243 A CA -0.819 51.252 52.037 0.057 0.000 0.761 243 A CB -0.335 18.684 19.000 0.031 0.000 1.004 243 A HN -0.035 nan 8.150 nan 0.000 0.499 244 P HA 0.116 nan 4.420 nan 0.000 0.274 244 P C -0.606 176.721 177.300 0.046 0.000 1.246 244 P CA -0.333 62.808 63.100 0.069 0.000 0.795 244 P CB 0.586 32.350 31.700 0.107 0.000 1.006 245 D N 0.708 121.130 120.400 0.036 0.000 2.662 245 D HA 0.246 4.885 4.640 -0.000 0.000 0.228 245 D C -0.393 175.925 176.300 0.030 0.000 1.093 245 D CA -0.046 53.968 54.000 0.024 0.000 1.075 245 D CB -1.218 39.594 40.800 0.019 0.000 1.122 245 D HN 0.326 nan 8.370 nan 0.000 0.475 246 A N 3.761 126.598 122.820 0.029 0.000 2.273 246 A HA 0.533 4.853 4.320 -0.000 0.000 0.320 246 A C -0.015 177.584 177.584 0.026 0.000 1.358 246 A CA -0.730 51.328 52.037 0.035 0.000 0.910 246 A CB 0.338 19.358 19.000 0.033 0.000 1.159 246 A HN 0.427 nan 8.150 nan 0.000 0.526 247 K N 0.209 120.628 120.400 0.033 0.000 2.480 247 K HA 0.867 5.187 4.320 -0.000 0.000 0.258 247 K C -0.753 175.855 176.600 0.015 0.000 0.990 247 K CA -0.696 55.603 56.287 0.019 0.000 0.857 247 K CB 2.016 34.514 32.500 -0.005 0.000 1.384 247 K HN 0.430 nan 8.250 nan 0.000 0.446 248 S N -0.895 114.771 115.700 -0.056 0.000 2.570 248 S HA 0.597 5.067 4.470 -0.000 0.000 0.270 248 S C -0.795 173.665 174.600 -0.232 0.000 1.149 248 S CA -0.197 57.906 58.200 -0.162 0.000 0.837 248 S CB 1.758 64.758 63.200 -0.333 0.000 1.124 248 S HN 0.785 nan 8.310 nan 0.000 0.465 249 A N 1.835 124.550 122.820 -0.175 0.000 2.303 249 A HA 0.340 4.659 4.320 -0.000 0.000 0.217 249 A C 0.177 177.668 177.584 -0.154 0.000 1.205 249 A CA 0.054 52.012 52.037 -0.130 0.000 0.875 249 A CB -0.322 18.640 19.000 -0.063 0.000 0.910 249 A HN 0.753 nan 8.150 nan 0.000 0.501 250 D N 0.950 121.202 120.400 -0.247 0.000 2.378 250 D HA 0.409 5.049 4.640 -0.000 0.000 0.238 250 D C 0.704 176.930 176.300 -0.124 0.000 1.180 250 D CA 0.741 54.646 54.000 -0.159 0.000 0.895 250 D CB 0.788 41.541 40.800 -0.078 0.000 1.192 250 D HN 0.346 nan 8.370 nan 0.000 0.438 251 A N 1.867 124.693 122.820 0.011 0.000 2.346 251 A HA 0.165 4.485 4.320 -0.000 0.000 0.252 251 A C 0.433 178.108 177.584 0.152 0.000 1.089 251 A CA -0.540 51.536 52.037 0.064 0.000 0.797 251 A CB 0.145 19.170 19.000 0.042 0.000 1.047 251 A HN 0.506 nan 8.150 nan 0.000 0.494 252 N N -0.118 118.653 118.700 0.118 0.000 2.454 252 N HA 0.241 4.981 4.740 -0.000 0.000 0.254 252 N C -0.562 175.041 175.510 0.155 0.000 1.228 252 N CA 0.472 53.585 53.050 0.105 0.000 0.900 252 N CB 0.769 39.190 38.487 -0.111 0.000 1.089 252 N HN 0.643 nan 8.380 nan 0.000 0.449 253 I N -0.232 120.437 120.570 0.164 0.000 2.769 253 I HA 0.568 4.738 4.170 -0.000 0.000 0.298 253 I C -1.221 174.795 176.117 -0.168 0.000 1.128 253 I CA -0.913 60.385 61.300 -0.004 0.000 1.031 253 I CB 1.845 39.711 38.000 -0.224 0.000 1.235 253 I HN 0.499 nan 8.210 nan 0.000 0.423 254 A N 6.423 129.078 122.820 -0.275 0.000 2.330 254 A HA 0.758 5.077 4.320 -0.000 0.000 0.327 254 A C -1.606 175.803 177.584 -0.291 0.000 1.155 254 A CA -0.360 51.474 52.037 -0.337 0.000 0.803 254 A CB 0.668 19.517 19.000 -0.251 0.000 1.208 254 A HN 0.608 nan 8.150 nan 0.000 0.477 255 F N 1.452 121.388 119.950 -0.025 0.000 2.482 255 F HA 0.491 5.018 4.527 -0.000 0.000 0.331 255 F C 0.708 176.291 175.800 -0.362 0.000 1.115 255 F CA -0.635 57.303 58.000 -0.103 0.000 0.955 255 F CB 2.007 40.959 39.000 -0.081 0.000 1.136 255 F HN 0.866 nan 8.300 nan 0.000 0.452 256 C N 2.483 121.645 119.300 -0.230 0.000 2.505 256 C HA 0.548 5.008 4.460 -0.000 0.000 0.358 256 C C 0.881 175.683 174.990 -0.312 0.000 1.226 256 C CA -0.857 57.716 59.018 -0.742 0.000 1.900 256 C CB 1.352 28.708 27.740 -0.640 0.000 2.306 256 C HN 0.844 nan 8.230 nan 0.000 0.512 257 M N 1.159 120.592 119.600 -0.280 0.000 2.509 257 M HA 0.296 4.776 4.480 -0.000 0.000 0.250 257 M C 0.641 176.907 176.300 -0.057 0.000 1.132 257 M CA 0.539 55.774 55.300 -0.109 0.000 1.080 257 M CB -0.921 31.658 32.600 -0.034 0.000 1.408 257 M HN 0.979 nan 8.290 nan 0.000 0.484 258 A N 0.724 123.506 122.820 -0.063 0.000 2.465 258 A HA 0.635 4.955 4.320 -0.000 0.000 0.292 258 A C -0.803 176.781 177.584 -0.000 0.000 1.041 258 A CA -0.645 51.385 52.037 -0.011 0.000 0.718 258 A CB 0.935 19.945 19.000 0.017 0.000 1.266 258 A HN 0.151 nan 8.150 nan 0.000 0.403 259 M N 3.449 123.060 119.600 0.018 0.000 3.011 259 M HA 0.276 4.756 4.480 -0.000 0.000 0.292 259 M C 0.624 176.952 176.300 0.047 0.000 1.440 259 M CA 0.237 55.560 55.300 0.038 0.000 1.552 259 M CB -0.878 31.746 32.600 0.040 0.000 1.187 259 M HN 0.823 nan 8.290 nan 0.000 0.520 260 T N 1.244 115.834 114.554 0.060 0.000 2.936 260 T HA 0.609 4.959 4.350 -0.000 0.000 0.282 260 T C -2.152 172.592 174.700 0.074 0.000 1.003 260 T CA -1.793 60.344 62.100 0.062 0.000 1.005 260 T CB 1.126 70.034 68.868 0.067 0.000 1.097 260 T HN 0.240 nan 8.240 nan 0.000 0.532 261 P HA 0.046 nan 4.420 nan 0.000 0.217 261 P C 1.803 179.154 177.300 0.086 0.000 1.150 261 P CA 1.217 64.354 63.100 0.062 0.000 0.832 261 P CB -0.409 31.316 31.700 0.042 0.000 0.787 262 G N 0.235 109.083 108.800 0.080 0.000 2.446 262 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 262 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 262 G C 1.656 176.711 174.900 0.258 0.000 1.168 262 G CA 1.031 46.192 45.100 0.101 0.000 0.771 262 G HN 0.310 nan 8.290 nan 0.000 0.551 263 A N 0.929 123.893 122.820 0.241 0.000 1.902 263 A HA -0.007 4.312 4.320 -0.000 0.000 0.217 263 A C 2.170 179.891 177.584 0.229 0.000 1.181 263 A CA 1.943 54.180 52.037 0.333 0.000 0.623 263 A CB -0.404 18.767 19.000 0.285 0.000 0.818 263 A HN 0.466 nan 8.150 nan 0.000 0.443 264 E N -0.117 120.176 120.200 0.155 0.000 2.153 264 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 264 E C 2.060 178.710 176.600 0.084 0.000 0.988 264 E CA 1.261 57.724 56.400 0.106 0.000 0.811 264 E CB -0.222 29.526 29.700 0.081 0.000 0.746 264 E HN 0.727 nan 8.360 nan 0.000 0.466 265 Q N 0.151 120.018 119.800 0.111 0.000 2.439 265 Q HA -0.072 4.268 4.340 -0.000 0.000 0.211 265 Q C 1.830 177.831 176.000 0.002 0.000 0.978 265 Q CA 0.581 56.444 55.803 0.099 0.000 0.897 265 Q CB 0.050 28.910 28.738 0.203 0.000 0.956 265 Q HN 0.358 nan 8.270 nan 0.000 0.483 266 L N -0.069 121.112 121.223 -0.070 0.000 2.509 266 L HA -0.056 4.284 4.340 -0.000 0.000 0.222 266 L C 1.920 178.712 176.870 -0.130 0.000 1.123 266 L CA -0.200 54.496 54.840 -0.240 0.000 0.856 266 L CB -0.101 41.719 42.059 -0.398 0.000 0.985 266 L HN 0.250 nan 8.230 nan 0.000 0.456 267 L N 1.798 122.998 121.223 -0.039 0.000 1.997 267 L HA -0.176 4.164 4.340 -0.000 0.000 0.216 267 L C -0.267 176.596 176.870 -0.012 0.000 1.074 267 L CA 2.449 57.285 54.840 -0.008 0.000 0.763 267 L CB -1.402 40.669 42.059 0.020 0.000 0.890 267 L HN 0.123 nan 8.230 nan 0.000 0.434 268 P HA -0.147 nan 4.420 nan 0.000 0.215 268 P C 1.954 179.245 177.300 -0.015 0.000 1.153 268 P CA 1.807 64.899 63.100 -0.014 0.000 0.853 268 P CB -0.060 31.630 31.700 -0.017 0.000 0.788 269 V N 0.377 120.271 119.914 -0.033 0.000 2.358 269 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 269 V C 2.885 179.040 176.094 0.101 0.000 1.047 269 V CA 1.414 63.720 62.300 0.009 0.000 1.035 269 V CB -1.255 30.541 31.823 -0.045 0.000 0.658 269 V HN -0.010 nan 8.190 nan 0.000 0.452 270 L N -0.477 120.747 121.223 0.001 0.000 2.042 270 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 270 L C 2.697 179.674 176.870 0.178 0.000 1.076 270 L CA 1.760 56.626 54.840 0.044 0.000 0.749 270 L CB -0.581 41.437 42.059 -0.069 0.000 0.893 270 L HN 0.394 nan 8.230 nan 0.000 0.432 271 Q N -0.587 119.266 119.800 0.089 0.000 2.079 271 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 271 Q C 2.366 178.383 176.000 0.027 0.000 0.974 271 Q CA 1.166 57.005 55.803 0.060 0.000 0.840 271 Q CB -0.050 28.704 28.738 0.027 0.000 0.898 271 Q HN 0.410 nan 8.270 nan 0.000 0.430 272 R N -0.504 120.001 120.500 0.008 0.000 2.120 272 R HA -0.136 4.203 4.340 -0.000 0.000 0.234 272 R C 1.515 177.746 176.300 -0.115 0.000 1.123 272 R CA 1.101 57.157 56.100 -0.073 0.000 0.975 272 R CB -0.061 30.165 30.300 -0.124 0.000 0.866 272 R HN 0.348 nan 8.270 nan 0.000 0.446 273 Y N -0.806 119.476 120.300 -0.031 0.000 2.561 273 Y HA 0.027 4.577 4.550 -0.000 0.000 0.291 273 Y C 1.583 177.415 175.900 -0.113 0.000 1.141 273 Y CA 0.979 59.081 58.100 0.003 0.000 1.303 273 Y CB 0.760 39.263 38.460 0.071 0.000 1.015 273 Y HN 0.317 nan 8.280 nan 0.000 0.547 274 G N -1.088 107.672 108.800 -0.066 0.000 2.175 274 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.182 274 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.182 274 G C -0.294 174.335 174.900 -0.451 0.000 1.003 274 G CA -0.633 44.314 45.100 -0.255 0.000 0.666 274 G HN 0.159 nan 8.290 nan 0.000 0.506 275 F N 1.909 121.835 119.950 -0.039 0.000 2.332 275 F HA 0.444 4.971 4.527 -0.000 0.000 0.368 275 F C 1.464 177.238 175.800 -0.043 0.000 1.110 275 F CA -0.360 57.598 58.000 -0.070 0.000 1.087 275 F CB 1.257 40.173 39.000 -0.141 0.000 1.235 275 F HN 0.299 nan 8.300 nan 0.000 0.470 276 E N 0.023 120.276 120.200 0.090 0.000 2.106 276 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 276 E C 0.007 176.646 176.600 0.064 0.000 0.984 276 E CA 0.950 57.385 56.400 0.058 0.000 0.806 276 E CB -0.080 29.641 29.700 0.035 0.000 0.750 276 E HN 0.410 nan 8.360 nan 0.000 0.458 277 T N 0.668 115.266 114.554 0.073 0.000 2.908 277 T HA 0.523 4.873 4.350 -0.000 0.000 0.290 277 T C -1.290 173.427 174.700 0.028 0.000 1.034 277 T CA -0.817 61.312 62.100 0.048 0.000 1.010 277 T CB 1.990 70.881 68.868 0.038 0.000 1.068 277 T HN 0.109 nan 8.240 nan 0.000 0.481 278 L N 2.361 123.604 121.223 0.034 0.000 2.349 278 L HA 0.633 4.973 4.340 -0.000 0.000 0.278 278 L C -0.710 176.197 176.870 0.061 0.000 0.996 278 L CA -0.112 54.753 54.840 0.041 0.000 0.825 278 L CB 1.188 43.299 42.059 0.085 0.000 1.243 278 L HN 0.654 nan 8.230 nan 0.000 0.412 279 E N 3.120 123.368 120.200 0.081 0.000 2.336 279 E HA 0.389 4.739 4.350 -0.000 0.000 0.267 279 E C -1.433 175.318 176.600 0.253 0.000 0.906 279 E CA -1.153 55.354 56.400 0.178 0.000 0.781 279 E CB 2.425 32.279 29.700 0.257 0.000 1.261 279 E HN 0.463 nan 8.360 nan 0.000 0.436 280 K N 1.962 122.462 120.400 0.168 0.000 2.234 280 K HA 0.288 4.607 4.320 -0.000 0.000 0.282 280 K C -1.106 175.523 176.600 0.049 0.000 1.039 280 K CA -0.493 55.845 56.287 0.086 0.000 0.928 280 K CB 0.604 33.125 32.500 0.036 0.000 1.039 280 K HN 0.268 nan 8.250 nan 0.000 0.470 281 L N 4.004 125.183 121.223 -0.072 0.000 2.295 281 L HA 0.454 4.794 4.340 -0.000 0.000 0.285 281 L C -0.852 175.917 176.870 -0.167 0.000 1.035 281 L CA -0.049 54.623 54.840 -0.281 0.000 0.806 281 L CB 1.327 43.082 42.059 -0.506 0.000 1.214 281 L HN 0.765 nan 8.230 nan 0.000 0.426 282 A N 5.594 128.323 122.820 -0.151 0.000 2.347 282 A HA 0.602 4.922 4.320 -0.000 0.000 0.287 282 A C -0.591 176.938 177.584 -0.091 0.000 1.199 282 A CA -0.361 51.622 52.037 -0.090 0.000 0.851 282 A CB -0.020 18.939 19.000 -0.068 0.000 1.118 282 A HN 0.553 nan 8.150 nan 0.000 0.525 283 V N 3.796 123.673 119.914 -0.061 0.000 2.667 283 V HA 0.329 4.449 4.120 -0.000 0.000 0.308 283 V C 0.316 176.395 176.094 -0.024 0.000 1.048 283 V CA -0.424 61.847 62.300 -0.047 0.000 0.928 283 V CB 1.757 33.560 31.823 -0.034 0.000 1.004 283 V HN 0.767 nan 8.190 nan 0.000 0.444 284 L N 4.037 125.246 121.223 -0.023 0.000 3.047 284 L HA 0.728 5.068 4.340 -0.000 0.000 0.242 284 L C 0.585 177.448 176.870 -0.012 0.000 1.315 284 L CA 0.020 54.852 54.840 -0.014 0.000 1.042 284 L CB 0.049 42.099 42.059 -0.016 0.000 1.420 284 L HN 0.896 nan 8.230 nan 0.000 0.517 285 G N 0.000 108.796 108.800 -0.006 0.000 5.446 285 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 285 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 285 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 285 G HN 0.000 nan 8.290 nan 0.000 0.925