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 1pl4_1_D DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYFLQYK NVRPDYLKAI WNVINWENVT ERYMACK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.449 176.600 -0.251 0.000 0.988 1 K CA 0.000 56.179 56.287 -0.179 0.000 0.838 1 K CB 0.000 32.455 32.500 -0.076 0.000 1.064 2 H N 1.380 120.436 119.070 -0.025 0.000 2.511 2 H HA 0.403 4.959 4.556 0.001 0.000 0.346 2 H C -0.122 175.147 175.328 -0.098 0.000 1.128 2 H CA 0.027 56.047 56.048 -0.048 0.000 1.342 2 H CB 1.819 31.490 29.762 -0.152 0.000 1.470 2 H HN 0.734 nan 8.280 nan 0.000 0.546 3 S N 1.859 117.589 115.700 0.051 0.000 2.599 3 S HA 0.331 4.802 4.470 0.001 0.000 0.287 3 S C -0.657 173.942 174.600 -0.001 0.000 1.105 3 S CA -1.104 57.093 58.200 -0.006 0.000 0.899 3 S CB 2.020 65.228 63.200 0.013 0.000 1.100 3 S HN 0.393 nan 8.310 nan 0.000 0.482 4 L N 3.251 124.422 121.223 -0.086 0.000 2.369 4 L HA 0.452 4.793 4.340 0.001 0.000 0.279 4 L C -2.201 174.688 176.870 0.031 0.000 1.108 4 L CA -1.256 53.498 54.840 -0.143 0.000 0.852 4 L CB -0.051 41.839 42.059 -0.282 0.000 1.169 4 L HN 0.549 nan 8.230 nan 0.000 0.452 5 P HA 0.141 nan 4.420 nan 0.000 0.275 5 P C -1.020 176.409 177.300 0.216 0.000 1.227 5 P CA -0.366 62.854 63.100 0.200 0.000 0.781 5 P CB 0.614 32.484 31.700 0.283 0.000 0.906 6 D N 1.745 122.198 120.400 0.089 0.000 2.423 6 D HA 0.080 4.721 4.640 0.001 0.000 0.238 6 D C 0.780 176.967 176.300 -0.188 0.000 1.142 6 D CA 0.143 54.124 54.000 -0.032 0.000 0.884 6 D CB 0.657 41.402 40.800 -0.092 0.000 1.199 6 D HN 0.273 nan 8.370 nan 0.000 0.438 7 L N 2.379 123.281 121.223 -0.536 0.000 2.452 7 L HA 0.089 4.430 4.340 0.001 0.000 0.267 7 L C -1.142 175.342 176.870 -0.643 0.000 1.188 7 L CA -1.306 53.072 54.840 -0.770 0.000 0.821 7 L CB 0.093 41.472 42.059 -1.133 0.000 1.102 7 L HN 0.234 nan 8.230 nan 0.000 0.470 8 P HA 0.012 nan 4.420 nan 0.000 0.245 8 P C -1.311 175.784 177.300 -0.341 0.000 1.212 8 P CA 0.738 63.590 63.100 -0.412 0.000 0.774 8 P CB 0.098 31.703 31.700 -0.158 0.000 0.999 9 Y N -4.081 116.139 120.300 -0.134 0.000 2.670 9 Y HA 0.560 5.111 4.550 0.000 0.000 0.334 9 Y C -0.403 175.370 175.900 -0.212 0.000 1.185 9 Y CA -1.988 56.036 58.100 -0.127 0.000 1.053 9 Y CB -0.043 38.374 38.460 -0.073 0.000 1.298 9 Y HN -0.385 nan 8.280 nan 0.000 0.459 10 D N 0.038 120.463 120.400 0.042 0.000 2.358 10 D HA 0.045 4.686 4.640 0.001 0.000 0.244 10 D C 0.535 176.852 176.300 0.028 0.000 1.163 10 D CA 0.011 53.951 54.000 -0.100 0.000 0.945 10 D CB 0.511 41.282 40.800 -0.048 0.000 1.152 10 D HN 0.641 nan 8.370 nan 0.000 0.451 11 Y N 0.407 120.721 120.300 0.023 0.000 2.274 11 Y HA -0.008 4.543 4.550 0.002 0.000 0.290 11 Y C 2.375 178.310 175.900 0.059 0.000 1.145 11 Y CA 1.195 59.315 58.100 0.033 0.000 1.203 11 Y CB -0.430 38.033 38.460 0.004 0.000 0.984 11 Y HN 0.480 nan 8.280 nan 0.000 0.533 12 G N -1.290 107.623 108.800 0.187 0.000 3.233 12 G HA2 0.230 4.191 3.960 0.001 0.000 0.227 12 G HA3 0.230 4.191 3.960 0.001 0.000 0.227 12 G C 1.632 176.574 174.900 0.071 0.000 1.175 12 G CA 0.441 45.608 45.100 0.113 0.000 0.781 12 G HN 0.384 nan 8.290 nan 0.000 0.542 13 A N 0.327 123.192 122.820 0.076 0.000 2.067 13 A HA 0.168 4.489 4.320 0.001 0.000 0.219 13 A C 1.901 179.454 177.584 -0.050 0.000 1.158 13 A CA 0.618 52.660 52.037 0.009 0.000 0.661 13 A CB -0.118 18.892 19.000 0.017 0.000 0.801 13 A HN 0.392 nan 8.150 nan 0.000 0.452 14 L N -0.011 121.192 121.223 -0.034 0.000 2.700 14 L HA 0.141 4.482 4.340 0.001 0.000 0.234 14 L C -0.139 176.769 176.870 0.064 0.000 1.156 14 L CA -0.446 54.391 54.840 -0.004 0.000 0.946 14 L CB -0.135 41.906 42.059 -0.030 0.000 1.216 14 L HN 0.223 nan 8.230 nan 0.000 0.493 15 E N 2.482 122.692 120.200 0.015 0.000 2.442 15 E HA -0.001 4.350 4.350 0.001 0.000 0.262 15 E C -1.488 174.998 176.600 -0.189 0.000 1.004 15 E CA -0.826 55.545 56.400 -0.048 0.000 0.928 15 E CB 0.703 30.386 29.700 -0.028 0.000 0.937 15 E HN 0.063 nan 8.360 nan 0.000 0.446 16 P HA 0.052 nan 4.420 nan 0.000 0.262 16 P C 0.525 177.725 177.300 -0.168 0.000 1.304 16 P CA 0.358 63.314 63.100 -0.240 0.000 0.859 16 P CB 0.307 31.869 31.700 -0.229 0.000 1.310 17 H N 0.636 119.770 119.070 0.107 0.000 2.333 17 H HA 0.156 4.714 4.556 0.002 0.000 0.302 17 H C 0.990 176.475 175.328 0.261 0.000 1.075 17 H CA 0.912 57.059 56.048 0.166 0.000 1.348 17 H CB 0.173 29.986 29.762 0.084 0.000 1.393 17 H HN 0.215 nan 8.280 nan 0.000 0.509 18 I N 2.964 123.716 120.570 0.303 0.000 2.439 18 I HA 0.054 4.225 4.170 0.001 0.000 0.285 18 I C -0.195 176.037 176.117 0.193 0.000 1.021 18 I CA -0.999 60.488 61.300 0.312 0.000 1.091 18 I CB 1.669 39.876 38.000 0.344 0.000 1.242 18 I HN 0.124 nan 8.210 nan 0.000 0.439 19 N N 5.328 124.115 118.700 0.145 0.000 2.424 19 N HA 0.223 4.964 4.740 0.001 0.000 0.257 19 N C 0.854 176.422 175.510 0.096 0.000 1.250 19 N CA -0.124 52.972 53.050 0.077 0.000 0.946 19 N CB 1.002 39.500 38.487 0.018 0.000 1.175 19 N HN 0.626 nan 8.380 nan 0.000 0.477 20 A N -0.095 122.769 122.820 0.073 0.000 1.969 20 A HA -0.186 4.134 4.320 0.001 0.000 0.218 20 A C 2.046 179.651 177.584 0.034 0.000 1.169 20 A CA 1.429 53.520 52.037 0.089 0.000 0.635 20 A CB -0.892 18.164 19.000 0.092 0.000 0.810 20 A HN 0.865 nan 8.150 nan 0.000 0.445 21 Q N -0.411 119.401 119.800 0.020 0.000 2.119 21 Q HA -0.098 4.243 4.340 0.001 0.000 0.201 21 Q C 1.899 177.901 176.000 0.003 0.000 0.972 21 Q CA 1.384 57.180 55.803 -0.011 0.000 0.847 21 Q CB -0.194 28.540 28.738 -0.007 0.000 0.903 21 Q HN 0.716 nan 8.270 nan 0.000 0.433 22 I N 0.285 120.889 120.570 0.057 0.000 2.179 22 I HA -0.302 3.869 4.170 0.001 0.000 0.242 22 I C 2.303 178.528 176.117 0.179 0.000 1.088 22 I CA 0.768 62.133 61.300 0.108 0.000 1.357 22 I CB -0.195 37.895 38.000 0.148 0.000 1.051 22 I HN 0.332 nan 8.210 nan 0.000 0.409 23 M N -0.048 119.662 119.600 0.183 0.000 2.080 23 M HA -0.272 4.209 4.480 0.001 0.000 0.260 23 M C 2.364 178.616 176.300 -0.080 0.000 1.068 23 M CA 1.847 57.270 55.300 0.206 0.000 1.109 23 M CB -1.398 31.358 32.600 0.260 0.000 1.342 23 M HN 0.335 nan 8.290 nan 0.000 0.405 24 Q N 0.512 120.052 119.800 -0.433 0.000 2.050 24 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 24 Q C 2.106 177.882 176.000 -0.375 0.000 0.980 24 Q CA 1.415 56.614 55.803 -1.008 0.000 0.840 24 Q CB -0.103 28.145 28.738 -0.817 0.000 0.898 24 Q HN 0.494 nan 8.270 nan 0.000 0.424 25 L N -0.520 120.619 121.223 -0.140 0.000 2.056 25 L HA -0.194 4.147 4.340 0.001 0.000 0.207 25 L C 2.584 179.514 176.870 0.100 0.000 1.078 25 L CA 1.624 56.447 54.840 -0.029 0.000 0.749 25 L CB -0.601 41.453 42.059 -0.009 0.000 0.901 25 L HN 0.460 nan 8.230 nan 0.000 0.433 26 H N -1.591 117.530 119.070 0.086 0.000 2.387 26 H HA -0.223 4.334 4.556 0.002 0.000 0.299 26 H C 2.386 177.945 175.328 0.386 0.000 1.090 26 H CA 1.600 57.806 56.048 0.264 0.000 1.332 26 H CB 0.299 30.380 29.762 0.533 0.000 1.386 26 H HN 0.361 nan 8.280 nan 0.000 0.516 27 H N -0.390 118.795 119.070 0.192 0.000 2.320 27 H HA -0.056 4.501 4.556 0.001 0.000 0.309 27 H C 2.429 177.800 175.328 0.073 0.000 1.057 27 H CA 1.502 57.585 56.048 0.059 0.000 1.374 27 H CB 0.053 29.634 29.762 -0.302 0.000 1.421 27 H HN 0.418 nan 8.280 nan 0.000 0.532 28 S N -0.028 115.661 115.700 -0.018 0.000 2.461 28 S HA 0.019 4.489 4.470 0.001 0.000 0.228 28 S C 1.616 176.157 174.600 -0.098 0.000 1.005 28 S CA 0.420 58.572 58.200 -0.080 0.000 0.942 28 S CB 0.240 63.452 63.200 0.020 0.000 0.776 28 S HN 0.242 nan 8.310 nan 0.000 0.514 29 K N 0.273 120.636 120.400 -0.061 0.000 2.312 29 K HA 0.261 4.582 4.320 0.001 0.000 0.206 29 K C 1.981 178.503 176.600 -0.129 0.000 1.121 29 K CA 0.924 57.161 56.287 -0.083 0.000 0.923 29 K CB -1.070 31.396 32.500 -0.056 0.000 1.162 29 K HN 0.480 nan 8.250 nan 0.000 0.478 30 H N 0.787 119.749 119.070 -0.179 0.000 2.276 30 H HA -0.086 4.471 4.556 0.001 0.000 0.301 30 H C 2.283 177.362 175.328 -0.415 0.000 1.073 30 H CA 2.140 57.972 56.048 -0.360 0.000 1.311 30 H CB 0.059 29.594 29.762 -0.379 0.000 1.379 30 H HN 0.206 nan 8.280 nan 0.000 0.494 31 H N 0.331 119.292 119.070 -0.182 0.000 2.353 31 H HA -0.013 4.544 4.556 0.001 0.000 0.300 31 H C 2.165 177.386 175.328 -0.177 0.000 1.090 31 H CA 1.614 57.574 56.048 -0.147 0.000 1.327 31 H CB -0.785 29.083 29.762 0.177 0.000 1.383 31 H HN 0.471 nan 8.280 nan 0.000 0.508 32 A N 0.845 123.566 122.820 -0.166 0.000 1.948 32 A HA -0.133 4.188 4.320 0.001 0.000 0.220 32 A C 2.710 180.179 177.584 -0.192 0.000 1.177 32 A CA 2.103 54.003 52.037 -0.227 0.000 0.636 32 A CB -1.176 17.701 19.000 -0.205 0.000 0.815 32 A HN 0.586 nan 8.150 nan 0.000 0.449 33 A N -1.479 121.181 122.820 -0.267 0.000 1.930 33 A HA -0.000 4.321 4.320 0.001 0.000 0.217 33 A C 2.037 179.491 177.584 -0.217 0.000 1.175 33 A CA 1.448 53.317 52.037 -0.280 0.000 0.627 33 A CB -0.709 18.051 19.000 -0.401 0.000 0.815 33 A HN 0.548 nan 8.150 nan 0.000 0.443 34 Y N -0.093 120.107 120.300 -0.167 0.000 2.224 34 Y HA -0.137 4.414 4.550 0.002 0.000 0.289 34 Y C 2.608 178.451 175.900 -0.096 0.000 1.146 34 Y CA 0.827 58.843 58.100 -0.140 0.000 1.182 34 Y CB -1.000 37.370 38.460 -0.150 0.000 0.983 34 Y HN 0.089 nan 8.280 nan 0.000 0.524 35 V N 0.469 120.404 119.914 0.035 0.000 2.287 35 V HA -0.328 3.793 4.120 0.001 0.000 0.248 35 V C 2.236 178.275 176.094 -0.092 0.000 1.053 35 V CA 2.217 64.425 62.300 -0.153 0.000 1.027 35 V CB -0.801 30.862 31.823 -0.265 0.000 0.646 35 V HN 0.411 nan 8.190 nan 0.000 0.447 36 N N 0.782 119.440 118.700 -0.069 0.000 2.084 36 N HA -0.161 4.580 4.740 0.001 0.000 0.190 36 N C 1.584 177.091 175.510 -0.006 0.000 1.030 36 N CA 1.763 54.788 53.050 -0.042 0.000 0.849 36 N CB -0.288 38.169 38.487 -0.050 0.000 1.012 36 N HN 0.415 nan 8.380 nan 0.000 0.423 37 N N 0.185 118.891 118.700 0.009 0.000 2.309 37 N HA -0.102 4.639 4.740 0.001 0.000 0.182 37 N C 1.556 177.099 175.510 0.054 0.000 1.018 37 N CA 0.412 53.491 53.050 0.048 0.000 0.876 37 N CB -0.406 38.135 38.487 0.090 0.000 0.972 37 N HN 0.308 nan 8.380 nan 0.000 0.434 38 L N 1.589 122.827 121.223 0.026 0.000 2.027 38 L HA -0.030 4.310 4.340 0.001 0.000 0.206 38 L C 1.584 178.477 176.870 0.039 0.000 1.074 38 L CA 1.664 56.501 54.840 -0.004 0.000 0.745 38 L CB -0.831 41.158 42.059 -0.116 0.000 0.898 38 L HN 0.023 nan 8.230 nan 0.000 0.433 39 N N -0.298 118.437 118.700 0.058 0.000 2.069 39 N HA -0.173 4.568 4.740 0.001 0.000 0.191 39 N C 1.897 177.452 175.510 0.076 0.000 1.031 39 N CA 1.852 54.961 53.050 0.099 0.000 0.852 39 N CB -0.549 37.977 38.487 0.064 0.000 1.018 39 N HN 0.313 nan 8.380 nan 0.000 0.423 40 V N 0.989 120.937 119.914 0.056 0.000 2.343 40 V HA -0.186 3.935 4.120 0.001 0.000 0.247 40 V C 2.209 178.346 176.094 0.073 0.000 1.051 40 V CA 1.789 64.122 62.300 0.055 0.000 1.036 40 V CB -0.899 30.951 31.823 0.044 0.000 0.654 40 V HN 0.349 nan 8.190 nan 0.000 0.451 41 T N -0.759 113.845 114.554 0.082 0.000 2.821 41 T HA -0.170 4.181 4.350 0.001 0.000 0.267 41 T C 1.834 176.614 174.700 0.135 0.000 1.046 41 T CA 1.419 63.582 62.100 0.106 0.000 1.139 41 T CB -0.189 68.742 68.868 0.105 0.000 0.871 41 T HN 0.546 nan 8.240 nan 0.000 0.454 42 E N 0.698 120.966 120.200 0.114 0.000 2.077 42 E HA -0.178 4.173 4.350 0.001 0.000 0.193 42 E C 2.311 178.997 176.600 0.144 0.000 0.989 42 E CA 1.049 57.526 56.400 0.128 0.000 0.800 42 E CB -0.067 29.709 29.700 0.128 0.000 0.746 42 E HN 0.586 nan 8.360 nan 0.000 0.452 43 E N 1.055 121.320 120.200 0.108 0.000 2.106 43 E HA -0.197 4.154 4.350 0.001 0.000 0.192 43 E C 1.765 178.418 176.600 0.089 0.000 0.984 43 E CA 0.955 57.407 56.400 0.087 0.000 0.806 43 E CB 0.161 29.897 29.700 0.060 0.000 0.750 43 E HN 0.072 nan 8.360 nan 0.000 0.458 44 K N -0.528 119.929 120.400 0.094 0.000 2.148 44 K HA -0.159 4.162 4.320 0.001 0.000 0.204 44 K C 2.013 178.658 176.600 0.075 0.000 1.050 44 K CA 1.124 57.453 56.287 0.071 0.000 0.942 44 K CB -0.205 32.335 32.500 0.067 0.000 0.724 44 K HN 0.209 nan 8.250 nan 0.000 0.446 45 Y N 1.901 122.219 120.300 0.030 0.000 2.184 45 Y HA -0.261 4.291 4.550 0.002 0.000 0.290 45 Y C 2.634 178.549 175.900 0.025 0.000 1.129 45 Y CA 1.695 59.812 58.100 0.029 0.000 1.144 45 Y CB -0.094 38.386 38.460 0.034 0.000 0.995 45 Y HN 0.032 nan 8.280 nan 0.000 0.513 46 Q N 0.791 120.733 119.800 0.236 0.000 2.135 46 Q HA -0.222 4.119 4.340 0.001 0.000 0.204 46 Q C 1.844 177.877 176.000 0.056 0.000 0.981 46 Q CA 2.335 58.227 55.803 0.149 0.000 0.856 46 Q CB -0.244 28.561 28.738 0.112 0.000 0.902 46 Q HN 0.606 nan 8.270 nan 0.000 0.425 47 E N -0.372 119.847 120.200 0.031 0.000 2.077 47 E HA -0.170 4.181 4.350 0.001 0.000 0.193 47 E C 1.928 178.503 176.600 -0.042 0.000 0.989 47 E CA 1.015 57.414 56.400 -0.002 0.000 0.800 47 E CB -0.286 29.415 29.700 0.002 0.000 0.746 47 E HN 0.516 nan 8.360 nan 0.000 0.452 48 A N 1.178 123.940 122.820 -0.097 0.000 1.883 48 A HA -0.196 4.125 4.320 0.001 0.000 0.217 48 A C 2.180 179.667 177.584 -0.162 0.000 1.186 48 A CA 1.241 53.178 52.037 -0.167 0.000 0.624 48 A CB -0.651 18.168 19.000 -0.302 0.000 0.822 48 A HN 0.238 nan 8.150 nan 0.000 0.444 49 L N -0.157 120.964 121.223 -0.169 0.000 2.046 49 L HA -0.081 4.260 4.340 0.001 0.000 0.208 49 L C 2.664 179.522 176.870 -0.020 0.000 1.077 49 L CA 2.250 57.047 54.840 -0.071 0.000 0.747 49 L CB -0.814 41.280 42.059 0.058 0.000 0.896 49 L HN 0.353 nan 8.230 nan 0.000 0.432 50 A N -1.253 121.563 122.820 -0.007 0.000 2.070 50 A HA -0.216 4.105 4.320 0.001 0.000 0.220 50 A C 2.272 179.850 177.584 -0.011 0.000 1.159 50 A CA 1.808 53.845 52.037 -0.000 0.000 0.656 50 A CB -0.470 18.533 19.000 0.006 0.000 0.800 50 A HN 0.517 nan 8.150 nan 0.000 0.453 51 K N -1.902 118.483 120.400 -0.026 0.000 2.374 51 K HA 0.253 4.574 4.320 0.001 0.000 0.196 51 K C 0.931 177.515 176.600 -0.028 0.000 1.023 51 K CA 0.464 56.736 56.287 -0.025 0.000 1.103 51 K CB 0.155 32.637 32.500 -0.031 0.000 0.848 51 K HN 0.591 nan 8.250 nan 0.000 0.528 52 G N 2.373 111.153 108.800 -0.033 0.000 2.160 52 G HA2 -0.240 3.721 3.960 0.001 0.000 0.251 52 G HA3 -0.240 3.721 3.960 0.001 0.000 0.251 52 G C -0.425 174.450 174.900 -0.041 0.000 1.008 52 G CA 0.304 45.386 45.100 -0.029 0.000 0.724 52 G HN 0.354 nan 8.290 nan 0.000 0.514 53 D N 0.525 120.886 120.400 -0.065 0.000 2.483 53 D HA 0.427 5.068 4.640 0.001 0.000 0.220 53 D C 1.643 177.890 176.300 -0.089 0.000 1.173 53 D CA -0.105 53.853 54.000 -0.069 0.000 0.964 53 D CB 0.775 41.531 40.800 -0.074 0.000 1.046 53 D HN 0.056 nan 8.370 nan 0.000 0.517 54 V N 2.903 122.783 119.914 -0.058 0.000 2.548 54 V HA -0.168 3.953 4.120 0.001 0.000 0.249 54 V C 2.459 178.527 176.094 -0.044 0.000 1.055 54 V CA 1.414 63.685 62.300 -0.049 0.000 1.065 54 V CB -0.510 31.302 31.823 -0.018 0.000 0.681 54 V HN 0.491 nan 8.190 nan 0.000 0.462 55 T N 0.709 115.242 114.554 -0.036 0.000 2.684 55 T HA -0.185 4.166 4.350 0.001 0.000 0.267 55 T C 2.110 176.788 174.700 -0.037 0.000 1.036 55 T CA 1.815 63.900 62.100 -0.025 0.000 1.148 55 T CB -0.394 68.463 68.868 -0.018 0.000 0.863 55 T HN 0.574 nan 8.240 nan 0.000 0.436 56 A N 1.237 124.020 122.820 -0.063 0.000 1.877 56 A HA -0.179 4.142 4.320 0.001 0.000 0.216 56 A C 2.273 179.784 177.584 -0.121 0.000 1.186 56 A CA 1.679 53.668 52.037 -0.079 0.000 0.620 56 A CB -0.702 18.242 19.000 -0.093 0.000 0.822 56 A HN 0.564 nan 8.150 nan 0.000 0.443 57 Q N -0.534 119.136 119.800 -0.216 0.000 2.061 57 Q HA -0.155 4.186 4.340 0.001 0.000 0.204 57 Q C 2.060 178.066 176.000 0.010 0.000 0.984 57 Q CA 1.772 57.374 55.803 -0.334 0.000 0.846 57 Q CB -0.360 28.135 28.738 -0.405 0.000 0.902 57 Q HN 0.741 nan 8.270 nan 0.000 0.421 58 I N 0.447 121.029 120.570 0.020 0.000 2.315 58 I HA -0.244 3.927 4.170 0.001 0.000 0.248 58 I C 2.330 178.484 176.117 0.062 0.000 1.117 58 I CA 0.802 62.140 61.300 0.064 0.000 1.404 58 I CB -0.344 37.679 38.000 0.039 0.000 1.071 58 I HN 0.168 nan 8.210 nan 0.000 0.419 59 A N 0.534 123.374 122.820 0.034 0.000 2.019 59 A HA -0.116 4.205 4.320 0.001 0.000 0.219 59 A C 2.185 179.807 177.584 0.063 0.000 1.164 59 A CA 1.300 53.359 52.037 0.037 0.000 0.644 59 A CB -0.626 18.384 19.000 0.017 0.000 0.805 59 A HN 0.431 nan 8.150 nan 0.000 0.449 60 L N -0.969 120.310 121.223 0.093 0.000 2.509 60 L HA -0.071 4.270 4.340 0.001 0.000 0.222 60 L C 2.540 179.513 176.870 0.171 0.000 1.123 60 L CA 0.283 55.209 54.840 0.145 0.000 0.856 60 L CB -0.263 41.923 42.059 0.212 0.000 0.985 60 L HN 0.455 nan 8.230 nan 0.000 0.456 61 Q N 0.338 120.235 119.800 0.161 0.000 2.061 61 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 61 Q C -0.408 175.653 176.000 0.102 0.000 0.984 61 Q CA 1.673 57.553 55.803 0.129 0.000 0.846 61 Q CB -1.031 27.774 28.738 0.111 0.000 0.902 61 Q HN 0.426 nan 8.270 nan 0.000 0.421 62 P HA -0.156 nan 4.420 nan 0.000 0.215 62 P C 0.801 178.185 177.300 0.140 0.000 1.153 62 P CA 1.846 65.001 63.100 0.090 0.000 0.853 62 P CB -0.092 31.637 31.700 0.048 0.000 0.788 63 A N -0.483 122.420 122.820 0.139 0.000 1.968 63 A HA -0.111 4.210 4.320 0.001 0.000 0.217 63 A C 2.119 179.807 177.584 0.173 0.000 1.169 63 A CA 0.957 53.107 52.037 0.189 0.000 0.638 63 A CB -1.491 17.601 19.000 0.154 0.000 0.812 63 A HN 0.118 nan 8.150 nan 0.000 0.446 64 L N -0.138 121.158 121.223 0.121 0.000 2.044 64 L HA -0.110 4.231 4.340 0.001 0.000 0.205 64 L C 2.280 179.175 176.870 0.041 0.000 1.075 64 L CA 2.540 57.416 54.840 0.060 0.000 0.747 64 L CB -0.813 41.255 42.059 0.014 0.000 0.903 64 L HN 0.539 nan 8.230 nan 0.000 0.435 65 K N -0.997 119.444 120.400 0.068 0.000 2.026 65 K HA -0.254 4.067 4.320 0.001 0.000 0.208 65 K C 2.194 178.852 176.600 0.097 0.000 1.048 65 K CA 1.619 57.941 56.287 0.059 0.000 0.929 65 K CB -0.354 32.192 32.500 0.077 0.000 0.713 65 K HN 0.167 nan 8.250 nan 0.000 0.439 66 F N 2.312 122.264 119.950 0.002 0.000 2.075 66 F HA -0.157 4.371 4.527 0.002 0.000 0.297 66 F C 1.862 177.579 175.800 -0.139 0.000 1.113 66 F CA 1.656 59.654 58.000 -0.004 0.000 1.218 66 F CB -0.377 38.679 39.000 0.095 0.000 0.984 66 F HN 0.129 nan 8.300 nan 0.000 0.472 67 N N 0.228 118.892 118.700 -0.059 0.000 2.250 67 N HA -0.067 4.673 4.740 0.001 0.000 0.181 67 N C 2.107 177.510 175.510 -0.179 0.000 1.017 67 N CA 1.196 54.153 53.050 -0.154 0.000 0.866 67 N CB -0.929 37.615 38.487 0.096 0.000 0.985 67 N HN 0.450 nan 8.380 nan 0.000 0.429 68 G N 0.809 109.542 108.800 -0.112 0.000 2.421 68 G HA2 -0.177 3.784 3.960 0.001 0.000 0.216 68 G HA3 -0.177 3.784 3.960 0.001 0.000 0.216 68 G C 1.603 176.409 174.900 -0.158 0.000 1.171 68 G CA 1.106 46.136 45.100 -0.117 0.000 0.775 68 G HN 0.388 nan 8.290 nan 0.000 0.543 69 G N 0.872 109.557 108.800 -0.193 0.000 2.446 69 G HA2 0.010 3.971 3.960 0.001 0.000 0.217 69 G HA3 0.010 3.971 3.960 0.001 0.000 0.217 69 G C 1.812 176.492 174.900 -0.366 0.000 1.168 69 G CA 1.434 46.388 45.100 -0.244 0.000 0.771 69 G HN 0.621 nan 8.290 nan 0.000 0.551 70 G N -0.093 108.342 108.800 -0.610 0.000 2.442 70 G HA2 -0.291 3.670 3.960 0.001 0.000 0.219 70 G HA3 -0.291 3.670 3.960 0.001 0.000 0.219 70 G C 1.624 176.339 174.900 -0.309 0.000 1.141 70 G CA 1.475 46.074 45.100 -0.836 0.000 0.763 70 G HN 0.558 nan 8.290 nan 0.000 0.554 71 H N 0.854 119.753 119.070 -0.285 0.000 2.321 71 H HA 0.064 4.622 4.556 0.002 0.000 0.300 71 H C 2.515 177.770 175.328 -0.122 0.000 1.087 71 H CA 1.456 57.451 56.048 -0.088 0.000 1.319 71 H CB -0.328 29.466 29.762 0.052 0.000 1.379 71 H HN 0.339 nan 8.280 nan 0.000 0.501 72 I N 0.370 120.787 120.570 -0.254 0.000 2.127 72 I HA -0.340 3.831 4.170 0.001 0.000 0.241 72 I C 2.109 178.031 176.117 -0.325 0.000 1.075 72 I CA 1.562 62.676 61.300 -0.310 0.000 1.334 72 I CB -0.344 37.493 38.000 -0.272 0.000 1.040 72 I HN 0.324 nan 8.210 nan 0.000 0.405 73 N N 0.048 118.490 118.700 -0.431 0.000 2.106 73 N HA -0.180 4.561 4.740 0.001 0.000 0.188 73 N C 1.885 177.022 175.510 -0.620 0.000 1.029 73 N CA 1.581 54.219 53.050 -0.687 0.000 0.848 73 N CB -0.702 36.969 38.487 -1.359 0.000 1.007 73 N HN 0.471 nan 8.380 nan 0.000 0.423 74 H N 0.291 119.069 119.070 -0.486 0.000 2.389 74 H HA 0.136 4.693 4.556 0.002 0.000 0.299 74 H C 2.165 177.136 175.328 -0.595 0.000 1.081 74 H CA 1.363 57.057 56.048 -0.589 0.000 1.345 74 H CB -0.074 29.288 29.762 -0.665 0.000 1.393 74 H HN 0.106 nan 8.280 nan 0.000 0.520 75 S N 0.098 115.724 115.700 -0.124 0.000 2.359 75 S HA -0.157 4.314 4.470 0.001 0.000 0.224 75 S C 2.198 176.819 174.600 0.035 0.000 1.035 75 S CA 1.375 59.629 58.200 0.090 0.000 1.018 75 S CB -0.254 62.953 63.200 0.011 0.000 0.876 75 S HN 0.296 nan 8.310 nan 0.000 0.448 76 I N 0.285 120.841 120.570 -0.024 0.000 2.179 76 I HA -0.179 3.992 4.170 0.001 0.000 0.242 76 I C 2.142 178.336 176.117 0.129 0.000 1.088 76 I CA 1.165 62.512 61.300 0.078 0.000 1.357 76 I CB -0.360 37.721 38.000 0.134 0.000 1.051 76 I HN 0.195 nan 8.210 nan 0.000 0.409 77 F N 1.031 120.888 119.950 -0.156 0.000 2.095 77 F HA -0.246 4.282 4.527 0.001 0.000 0.298 77 F C 2.109 177.927 175.800 0.030 0.000 1.104 77 F CA 1.430 59.344 58.000 -0.143 0.000 1.232 77 F CB -0.738 38.077 39.000 -0.308 0.000 0.987 77 F HN 0.059 nan 8.300 nan 0.000 0.475 78 W N 0.069 121.488 121.300 0.198 0.000 2.363 78 W HA -0.217 4.444 4.660 0.001 0.000 0.296 78 W C 2.652 179.234 176.519 0.105 0.000 1.212 78 W CA 1.190 58.602 57.345 0.113 0.000 1.260 78 W CB -1.196 28.340 29.460 0.127 0.000 1.131 78 W HN 0.103 nan 8.180 nan 0.000 0.530 79 T N -2.598 112.128 114.554 0.286 0.000 3.035 79 T HA -0.085 4.266 4.350 0.001 0.000 0.268 79 T C 1.090 175.866 174.700 0.126 0.000 1.109 79 T CA 1.247 63.464 62.100 0.195 0.000 1.119 79 T CB -0.720 68.239 68.868 0.152 0.000 0.900 79 T HN 0.265 nan 8.240 nan 0.000 0.503 80 N N 0.426 119.166 118.700 0.066 0.000 2.467 80 N HA 0.250 4.991 4.740 0.001 0.000 0.184 80 N C -0.232 175.190 175.510 -0.147 0.000 1.106 80 N CA 0.018 53.052 53.050 -0.028 0.000 0.892 80 N CB -0.010 38.469 38.487 -0.013 0.000 0.969 80 N HN 0.433 nan 8.380 nan 0.000 0.454 81 L N -0.788 120.376 121.223 -0.098 0.000 2.323 81 L HA 0.600 4.941 4.340 0.001 0.000 0.265 81 L C -0.250 176.533 176.870 -0.145 0.000 1.012 81 L CA -0.794 53.929 54.840 -0.195 0.000 0.820 81 L CB 2.050 43.946 42.059 -0.272 0.000 1.334 81 L HN -0.235 nan 8.230 nan 0.000 0.427 82 S N -0.048 115.493 115.700 -0.265 0.000 2.542 82 S HA 0.456 4.927 4.470 0.001 0.000 0.276 82 S C -2.431 172.035 174.600 -0.223 0.000 1.148 82 S CA -0.823 57.245 58.200 -0.220 0.000 0.886 82 S CB 1.995 65.157 63.200 -0.062 0.000 1.109 82 S HN 0.418 nan 8.310 nan 0.000 0.458 83 P HA 0.039 nan 4.420 nan 0.000 0.223 83 P C 0.232 177.517 177.300 -0.025 0.000 1.151 83 P CA 0.789 63.832 63.100 -0.095 0.000 0.787 83 P CB -0.109 31.554 31.700 -0.062 0.000 0.788 84 N N 0.079 118.771 118.700 -0.013 0.000 2.322 84 N HA 0.114 4.855 4.740 0.001 0.000 0.216 84 N C 1.096 176.620 175.510 0.022 0.000 1.144 84 N CA 0.255 53.315 53.050 0.016 0.000 0.830 84 N CB 0.295 38.800 38.487 0.029 0.000 1.034 84 N HN 0.182 nan 8.380 nan 0.000 0.484 85 G N -1.031 107.767 108.800 -0.004 0.000 3.008 85 G HA2 0.667 4.628 3.960 0.001 0.000 0.181 85 G HA3 0.667 4.628 3.960 0.001 0.000 0.181 85 G C 0.269 175.196 174.900 0.045 0.000 1.309 85 G CA -0.053 45.047 45.100 -0.001 0.000 1.009 85 G HN 0.335 nan 8.290 nan 0.000 0.584 86 G N -2.398 106.438 108.800 0.060 0.000 2.698 86 G HA2 0.485 4.446 3.960 0.001 0.000 0.225 86 G HA3 0.485 4.446 3.960 0.001 0.000 0.225 86 G C 0.941 176.072 174.900 0.384 0.000 1.345 86 G CA 0.536 45.753 45.100 0.195 0.000 0.871 86 G HN 2.768 nan 8.290 nan 0.000 0.540 87 G N -1.016 107.969 108.800 0.308 0.000 2.562 87 G HA2 0.120 4.081 3.960 0.001 0.000 0.250 87 G HA3 0.120 4.081 3.960 0.001 0.000 0.250 87 G C -0.041 174.894 174.900 0.058 0.000 1.269 87 G CA 0.933 46.131 45.100 0.164 0.000 0.919 87 G HN 1.550 nan 8.290 nan 0.000 0.574 88 E N 1.659 121.646 120.200 -0.354 0.000 2.222 88 E HA 0.496 4.847 4.350 0.001 0.000 0.272 88 E C -2.251 173.779 176.600 -0.951 0.000 0.982 88 E CA -1.637 54.167 56.400 -0.993 0.000 0.842 88 E CB 1.830 30.880 29.700 -1.084 0.000 1.144 88 E HN 0.428 nan 8.360 nan 0.000 0.397 89 P HA 0.049 nan 4.420 nan 0.000 0.271 89 P C -0.917 176.112 177.300 -0.451 0.000 1.218 89 P CA -0.005 62.559 63.100 -0.894 0.000 0.780 89 P CB 0.763 31.927 31.700 -0.893 0.000 0.901 90 K N 1.020 121.291 120.400 -0.216 0.000 2.087 90 K HA 0.597 4.918 4.320 0.001 0.000 0.255 90 K C 0.694 177.226 176.600 -0.113 0.000 0.988 90 K CA -0.140 56.061 56.287 -0.143 0.000 0.915 90 K CB 0.529 32.990 32.500 -0.066 0.000 1.043 90 K HN 0.843 nan 8.250 nan 0.000 0.457 91 G N 0.924 109.668 108.800 -0.093 0.000 2.698 91 G HA2 -0.284 3.677 3.960 0.001 0.000 0.225 91 G HA3 -0.284 3.677 3.960 0.001 0.000 0.225 91 G C 0.656 175.508 174.900 -0.079 0.000 1.345 91 G CA 0.156 45.222 45.100 -0.057 0.000 0.871 91 G HN 0.774 nan 8.290 nan 0.000 0.540 92 E N -0.837 119.342 120.200 -0.035 0.000 2.136 92 E HA -0.264 4.087 4.350 0.001 0.000 0.202 92 E C 2.653 179.146 176.600 -0.178 0.000 1.019 92 E CA 2.165 58.554 56.400 -0.019 0.000 0.819 92 E CB -0.143 29.638 29.700 0.135 0.000 0.739 92 E HN 0.703 nan 8.360 nan 0.000 0.458 93 L N 0.632 121.672 121.223 -0.306 0.000 2.081 93 L HA -0.182 4.159 4.340 0.001 0.000 0.212 93 L C 2.264 178.908 176.870 -0.376 0.000 1.080 93 L CA 1.529 56.045 54.840 -0.540 0.000 0.754 93 L CB -0.511 41.312 42.059 -0.394 0.000 0.893 93 L HN 0.296 nan 8.230 nan 0.000 0.433 94 L N -0.754 120.289 121.223 -0.301 0.000 2.093 94 L HA -0.104 4.237 4.340 0.001 0.000 0.208 94 L C 2.355 179.129 176.870 -0.160 0.000 1.085 94 L CA 1.523 56.203 54.840 -0.267 0.000 0.755 94 L CB -0.721 41.161 42.059 -0.295 0.000 0.904 94 L HN 0.269 nan 8.230 nan 0.000 0.435 95 E N 0.114 120.235 120.200 -0.131 0.000 2.106 95 E HA -0.131 4.220 4.350 0.001 0.000 0.192 95 E C 2.231 178.800 176.600 -0.052 0.000 0.984 95 E CA 1.220 57.578 56.400 -0.069 0.000 0.806 95 E CB -0.537 29.139 29.700 -0.040 0.000 0.750 95 E HN 0.616 nan 8.360 nan 0.000 0.458 96 A N 1.112 123.883 122.820 -0.083 0.000 1.898 96 A HA -0.098 4.223 4.320 0.001 0.000 0.216 96 A C 2.342 179.902 177.584 -0.040 0.000 1.181 96 A CA 0.894 52.910 52.037 -0.035 0.000 0.620 96 A CB -0.582 18.382 19.000 -0.060 0.000 0.819 96 A HN 0.164 nan 8.150 nan 0.000 0.442 97 I N -0.473 120.054 120.570 -0.071 0.000 2.226 97 I HA -0.284 3.887 4.170 0.001 0.000 0.245 97 I C 2.419 178.599 176.117 0.106 0.000 1.100 97 I CA 1.639 62.965 61.300 0.044 0.000 1.374 97 I CB -0.235 37.676 38.000 -0.148 0.000 1.057 97 I HN 0.291 nan 8.210 nan 0.000 0.413 98 K N 0.274 120.694 120.400 0.033 0.000 2.097 98 K HA -0.197 4.124 4.320 0.001 0.000 0.206 98 K C 2.248 178.850 176.600 0.005 0.000 1.049 98 K CA 1.133 57.444 56.287 0.040 0.000 0.933 98 K CB -0.234 32.273 32.500 0.011 0.000 0.717 98 K HN 0.223 nan 8.250 nan 0.000 0.442 99 R N 1.090 121.574 120.500 -0.028 0.000 2.081 99 R HA -0.156 4.184 4.340 0.001 0.000 0.235 99 R C 0.925 177.142 176.300 -0.139 0.000 1.131 99 R CA 1.977 58.044 56.100 -0.055 0.000 0.960 99 R CB 0.019 30.299 30.300 -0.034 0.000 0.856 99 R HN 0.129 nan 8.270 nan 0.000 0.436 100 D N -1.112 119.131 120.400 -0.261 0.000 2.305 100 D HA -0.016 4.625 4.640 0.001 0.000 0.206 100 D C 0.572 176.381 176.300 -0.819 0.000 0.974 100 D CA 0.847 54.472 54.000 -0.625 0.000 0.871 100 D CB 0.296 40.562 40.800 -0.891 0.000 0.947 100 D HN 0.263 nan 8.370 nan 0.000 0.516 101 F N -1.290 118.666 119.950 0.010 0.000 2.798 101 F HA 0.366 4.893 4.527 0.001 0.000 0.328 101 F C 1.803 177.616 175.800 0.022 0.000 1.098 101 F CA 0.070 58.092 58.000 0.036 0.000 1.172 101 F CB 1.088 40.160 39.000 0.120 0.000 1.072 101 F HN 0.010 nan 8.300 nan 0.000 0.555 102 G N 0.657 109.523 108.800 0.112 0.000 2.729 102 G HA2 -0.201 3.760 3.960 0.001 0.000 0.216 102 G HA3 -0.201 3.760 3.960 0.001 0.000 0.216 102 G C 0.237 175.183 174.900 0.076 0.000 1.252 102 G CA 0.103 45.247 45.100 0.073 0.000 0.751 102 G HN 0.735 nan 8.290 nan 0.000 0.527 103 S N -1.259 114.510 115.700 0.116 0.000 2.587 103 S HA 0.605 5.076 4.470 0.001 0.000 0.269 103 S C 0.164 174.861 174.600 0.162 0.000 1.154 103 S CA 0.308 58.573 58.200 0.108 0.000 0.824 103 S CB 1.256 64.497 63.200 0.068 0.000 1.118 103 S HN 1.239 nan 8.310 nan 0.000 0.462 104 F N 1.726 121.677 119.950 0.002 0.000 2.126 104 F HA -0.053 4.475 4.527 0.002 0.000 0.299 104 F C 1.608 177.415 175.800 0.012 0.000 1.096 104 F CA 2.134 60.142 58.000 0.014 0.000 1.255 104 F CB -0.443 38.505 39.000 -0.087 0.000 0.997 104 F HN 0.673 nan 8.300 nan 0.000 0.479 105 D N 0.116 120.474 120.400 -0.070 0.000 2.178 105 D HA -0.151 4.490 4.640 0.001 0.000 0.201 105 D C 2.191 178.332 176.300 -0.265 0.000 0.980 105 D CA 1.160 55.012 54.000 -0.245 0.000 0.842 105 D CB -0.233 40.507 40.800 -0.100 0.000 0.948 105 D HN 0.294 nan 8.370 nan 0.000 0.472 106 K N -0.614 119.712 120.400 -0.123 0.000 2.103 106 K HA -0.069 4.252 4.320 0.001 0.000 0.204 106 K C 1.907 178.422 176.600 -0.143 0.000 1.052 106 K CA 0.363 56.600 56.287 -0.084 0.000 0.945 106 K CB -0.149 32.367 32.500 0.026 0.000 0.722 106 K HN 0.079 nan 8.250 nan 0.000 0.443 107 F N 2.053 121.838 119.950 -0.274 0.000 2.095 107 F HA -0.218 4.313 4.527 0.006 0.000 0.298 107 F C 1.559 177.059 175.800 -0.501 0.000 1.104 107 F CA 1.630 59.341 58.000 -0.481 0.000 1.232 107 F CB -0.069 38.682 39.000 -0.415 0.000 0.987 107 F HN -0.157 nan 8.300 nan 0.000 0.475 108 K N 0.184 119.892 120.400 -1.154 0.000 2.097 108 K HA -0.196 4.124 4.320 0.001 0.000 0.206 108 K C 2.036 178.252 176.600 -0.639 0.000 1.049 108 K CA 1.858 57.373 56.287 -1.286 0.000 0.933 108 K CB -0.359 31.182 32.500 -1.599 0.000 0.717 108 K HN 0.429 nan 8.250 nan 0.000 0.442 109 E N 0.640 120.560 120.200 -0.465 0.000 2.077 109 E HA -0.158 4.193 4.350 0.001 0.000 0.193 109 E C 1.928 178.395 176.600 -0.222 0.000 0.989 109 E CA 1.106 57.346 56.400 -0.266 0.000 0.800 109 E CB 0.232 29.819 29.700 -0.187 0.000 0.746 109 E HN 0.089 nan 8.360 nan 0.000 0.452 110 K N 0.300 120.537 120.400 -0.273 0.000 2.062 110 K HA -0.095 4.225 4.320 0.001 0.000 0.205 110 K C 2.124 178.597 176.600 -0.211 0.000 1.051 110 K CA 0.544 56.710 56.287 -0.202 0.000 0.941 110 K CB -0.467 31.919 32.500 -0.190 0.000 0.719 110 K HN 0.115 nan 8.250 nan 0.000 0.440 111 L N 1.591 122.606 121.223 -0.346 0.000 2.156 111 L HA -0.068 4.273 4.340 0.001 0.000 0.208 111 L C 1.901 178.698 176.870 -0.121 0.000 1.095 111 L CA 1.786 56.495 54.840 -0.218 0.000 0.770 111 L CB -0.881 41.008 42.059 -0.284 0.000 0.914 111 L HN 0.116 nan 8.230 nan 0.000 0.439 112 T N -0.079 114.428 114.554 -0.079 0.000 2.684 112 T HA -0.194 4.157 4.350 0.001 0.000 0.267 112 T C 1.909 176.560 174.700 -0.082 0.000 1.036 112 T CA 1.510 63.580 62.100 -0.050 0.000 1.148 112 T CB -0.532 68.334 68.868 -0.004 0.000 0.863 112 T HN 0.507 nan 8.240 nan 0.000 0.436 113 A N 1.356 124.126 122.820 -0.083 0.000 1.933 113 A HA 0.176 4.497 4.320 0.001 0.000 0.218 113 A C 2.639 180.194 177.584 -0.047 0.000 1.175 113 A CA 1.807 53.807 52.037 -0.062 0.000 0.628 113 A CB -1.066 17.902 19.000 -0.054 0.000 0.814 113 A HN 0.511 nan 8.150 nan 0.000 0.444 114 A N -0.619 122.175 122.820 -0.044 0.000 1.933 114 A HA -0.049 4.272 4.320 0.001 0.000 0.218 114 A C 2.431 179.997 177.584 -0.030 0.000 1.175 114 A CA 2.053 54.081 52.037 -0.015 0.000 0.628 114 A CB -0.717 18.290 19.000 0.013 0.000 0.814 114 A HN 0.451 nan 8.150 nan 0.000 0.444 115 S N -0.572 115.086 115.700 -0.069 0.000 2.371 115 S HA -0.080 4.390 4.470 0.001 0.000 0.224 115 S C 1.809 176.355 174.600 -0.090 0.000 1.029 115 S CA 1.277 59.417 58.200 -0.099 0.000 0.978 115 S CB -0.308 62.793 63.200 -0.166 0.000 0.833 115 S HN 0.319 nan 8.310 nan 0.000 0.466 116 V N 1.628 121.489 119.914 -0.088 0.000 2.626 116 V HA -0.055 4.065 4.120 0.001 0.000 0.252 116 V C 2.378 178.441 176.094 -0.052 0.000 1.067 116 V CA 1.678 63.930 62.300 -0.080 0.000 1.081 116 V CB -1.128 30.647 31.823 -0.080 0.000 0.686 116 V HN 0.588 nan 8.190 nan 0.000 0.468 117 G N -0.423 108.354 108.800 -0.039 0.000 2.744 117 G HA2 0.000 3.961 3.960 0.001 0.000 0.211 117 G HA3 0.000 3.961 3.960 0.001 0.000 0.211 117 G C 0.643 175.532 174.900 -0.017 0.000 1.143 117 G CA 0.049 45.136 45.100 -0.023 0.000 0.788 117 G HN 0.367 nan 8.290 nan 0.000 0.534 118 V N 1.216 121.117 119.914 -0.023 0.000 2.485 118 V HA 0.089 4.210 4.120 0.001 0.000 0.287 118 V C 0.054 176.126 176.094 -0.037 0.000 1.022 118 V CA 0.190 62.477 62.300 -0.021 0.000 1.067 118 V CB 0.992 32.800 31.823 -0.026 0.000 0.967 118 V HN 0.364 nan 8.190 nan 0.000 0.479 119 Q N 3.960 123.738 119.800 -0.037 0.000 2.368 119 Q HA 0.570 4.911 4.340 0.001 0.000 0.256 119 Q C 0.787 176.741 176.000 -0.077 0.000 0.980 119 Q CA 0.455 56.231 55.803 -0.046 0.000 0.887 119 Q CB 1.572 30.291 28.738 -0.031 0.000 1.221 119 Q HN 1.090 nan 8.270 nan 0.000 0.458 120 G N 2.078 110.814 108.800 -0.107 0.000 2.488 120 G HA2 -0.227 3.734 3.960 0.001 0.000 0.237 120 G HA3 -0.227 3.734 3.960 0.001 0.000 0.237 120 G C -0.529 174.202 174.900 -0.283 0.000 1.209 120 G CA -0.531 44.461 45.100 -0.180 0.000 0.929 120 G HN 0.531 nan 8.290 nan 0.000 0.578 121 S N 0.501 115.926 115.700 -0.459 0.000 2.578 121 S HA 0.848 5.319 4.470 0.001 0.000 0.283 121 S C 0.671 174.984 174.600 -0.479 0.000 1.195 121 S CA 0.832 58.508 58.200 -0.875 0.000 1.050 121 S CB 1.253 63.316 63.200 -1.896 0.000 1.012 121 S HN 2.313 nan 8.310 nan 0.000 0.511 122 G N 0.552 109.170 108.800 -0.304 0.000 2.333 122 G HA2 0.409 4.370 3.960 0.001 0.000 0.288 122 G HA3 0.409 4.370 3.960 0.001 0.000 0.288 122 G C -2.676 172.294 174.900 0.116 0.000 1.286 122 G CA -0.910 44.313 45.100 0.205 0.000 0.865 122 G HN 0.545 nan 8.290 nan 0.000 0.506 123 W N -0.293 121.045 121.300 0.063 0.000 2.998 123 W HA 0.643 5.304 4.660 0.001 0.000 0.335 123 W C 0.314 176.723 176.519 -0.183 0.000 1.110 123 W CA -0.169 57.090 57.345 -0.144 0.000 1.230 123 W CB 2.380 31.722 29.460 -0.197 0.000 1.405 123 W HN 0.927 nan 8.180 nan 0.000 0.493 124 G N 1.193 109.919 108.800 -0.124 0.000 2.348 124 G HA2 0.589 4.550 3.960 0.001 0.000 0.312 124 G HA3 0.589 4.550 3.960 0.001 0.000 0.312 124 G C -1.959 172.785 174.900 -0.258 0.000 1.126 124 G CA -0.448 44.594 45.100 -0.097 0.000 0.865 124 G HN 0.465 nan 8.290 nan 0.000 0.474 125 W N 1.261 122.643 121.300 0.136 0.000 2.883 125 W HA 0.466 5.126 4.660 0.000 0.000 0.335 125 W C -0.626 175.998 176.519 0.175 0.000 1.083 125 W CA -0.942 56.493 57.345 0.150 0.000 1.233 125 W CB 2.314 31.849 29.460 0.124 0.000 1.412 125 W HN 0.419 nan 8.180 nan 0.000 0.490 126 L N 3.840 125.363 121.223 0.500 0.000 2.260 126 L HA 0.819 5.160 4.340 0.001 0.000 0.289 126 L C 0.117 177.279 176.870 0.487 0.000 1.057 126 L CA 0.269 55.407 54.840 0.495 0.000 0.811 126 L CB -0.061 42.329 42.059 0.551 0.000 1.184 126 L HN 0.463 nan 8.230 nan 0.000 0.429 127 G N 3.464 112.513 108.800 0.414 0.000 2.685 127 G HA2 0.507 4.468 3.960 0.001 0.000 0.298 127 G HA3 0.507 4.468 3.960 0.001 0.000 0.298 127 G C -1.804 173.328 174.900 0.386 0.000 1.277 127 G CA -0.553 44.742 45.100 0.326 0.000 0.986 127 G HN 0.445 nan 8.290 nan 0.000 0.487 128 F N 1.041 121.095 119.950 0.174 0.000 2.482 128 F HA 0.484 5.015 4.527 0.007 0.000 0.331 128 F C -0.121 175.741 175.800 0.103 0.000 1.115 128 F CA -1.282 56.821 58.000 0.171 0.000 0.955 128 F CB 1.989 41.084 39.000 0.159 0.000 1.136 128 F HN 0.337 nan 8.300 nan 0.000 0.452 129 N N 5.750 124.157 118.700 -0.489 0.000 2.437 129 N HA 0.130 4.871 4.740 0.001 0.000 0.243 129 N C 0.509 175.706 175.510 -0.521 0.000 1.041 129 N CA 0.135 52.962 53.050 -0.372 0.000 0.940 129 N CB 1.057 39.379 38.487 -0.275 0.000 1.133 129 N HN 0.771 nan 8.380 nan 0.000 0.506 130 K N 2.204 122.528 120.400 -0.128 0.000 2.155 130 K HA -0.080 4.240 4.320 0.001 0.000 0.203 130 K C 0.908 177.473 176.600 -0.057 0.000 1.052 130 K CA 1.079 57.394 56.287 0.046 0.000 0.948 130 K CB 0.376 32.951 32.500 0.124 0.000 0.728 130 K HN 0.435 nan 8.250 nan 0.000 0.448 131 E N 0.358 120.492 120.200 -0.110 0.000 2.072 131 E HA -0.095 4.256 4.350 0.001 0.000 0.191 131 E C 1.749 178.244 176.600 -0.175 0.000 0.985 131 E CA 1.124 57.459 56.400 -0.109 0.000 0.801 131 E CB 0.175 29.820 29.700 -0.092 0.000 0.750 131 E HN 0.075 nan 8.360 nan 0.000 0.452 132 R N -0.870 119.438 120.500 -0.320 0.000 2.280 132 R HA 0.176 4.517 4.340 0.001 0.000 0.195 132 R C 0.763 176.736 176.300 -0.544 0.000 0.935 132 R CA 0.730 56.531 56.100 -0.498 0.000 1.033 132 R CB 0.066 29.855 30.300 -0.851 0.000 0.964 132 R HN 0.262 nan 8.270 nan 0.000 0.489 133 G N 3.059 111.589 108.800 -0.449 0.000 2.338 133 G HA2 -0.280 3.681 3.960 0.001 0.000 0.296 133 G HA3 -0.280 3.681 3.960 0.001 0.000 0.296 133 G C -0.072 174.654 174.900 -0.290 0.000 1.040 133 G CA 1.196 46.146 45.100 -0.250 0.000 1.004 133 G HN 0.721 nan 8.290 nan 0.000 0.509 134 H N -3.070 115.599 119.070 -0.669 0.000 2.966 134 H HA 0.678 5.235 4.556 0.000 0.000 0.330 134 H C -0.118 174.914 175.328 -0.493 0.000 1.292 134 H CA -1.574 54.256 56.048 -0.363 0.000 1.127 134 H CB 1.106 30.759 29.762 -0.182 0.000 1.863 134 H HN 0.114 nan 8.280 nan 0.000 0.543 135 L N 0.854 122.153 121.223 0.128 0.000 2.436 135 L HA 0.255 4.596 4.340 0.001 0.000 0.265 135 L C 0.053 177.033 176.870 0.184 0.000 1.168 135 L CA 0.036 55.020 54.840 0.240 0.000 0.815 135 L CB 0.875 43.153 42.059 0.365 0.000 1.109 135 L HN 0.614 nan 8.230 nan 0.000 0.462 136 Q N 1.760 121.757 119.800 0.329 0.000 2.320 136 Q HA 0.492 4.833 4.340 0.001 0.000 0.272 136 Q C -1.603 174.625 176.000 0.380 0.000 1.023 136 Q CA -0.521 55.468 55.803 0.310 0.000 0.855 136 Q CB 2.255 31.110 28.738 0.194 0.000 1.367 136 Q HN 0.539 nan 8.270 nan 0.000 0.406 137 I N 2.528 123.324 120.570 0.378 0.000 2.385 137 I HA 0.770 4.941 4.170 0.001 0.000 0.294 137 I C -0.338 175.916 176.117 0.229 0.000 0.988 137 I CA -0.434 61.040 61.300 0.290 0.000 1.265 137 I CB 1.658 39.776 38.000 0.196 0.000 1.388 137 I HN 0.724 nan 8.210 nan 0.000 0.480 138 A N 4.794 127.762 122.820 0.247 0.000 2.572 138 A HA 0.892 5.213 4.320 0.001 0.000 0.295 138 A C -1.229 176.515 177.584 0.266 0.000 1.072 138 A CA -0.584 51.585 52.037 0.220 0.000 0.691 138 A CB 1.662 20.780 19.000 0.197 0.000 1.291 138 A HN 0.747 nan 8.150 nan 0.000 0.404 139 A N 0.160 123.108 122.820 0.213 0.000 2.337 139 A HA 0.690 5.010 4.320 0.001 0.000 0.329 139 A C -0.471 177.263 177.584 0.249 0.000 1.146 139 A CA -0.408 51.762 52.037 0.222 0.000 0.800 139 A CB 0.616 19.695 19.000 0.131 0.000 1.220 139 A HN 1.283 nan 8.150 nan 0.000 0.472 140 C N 3.067 122.564 119.300 0.327 0.000 2.498 140 C HA 0.749 5.210 4.460 0.001 0.000 0.316 140 C C -2.480 172.687 174.990 0.296 0.000 1.209 140 C CA -0.996 58.199 59.018 0.296 0.000 1.518 140 C CB 1.695 29.643 27.740 0.346 0.000 2.147 140 C HN 0.748 nan 8.230 nan 0.000 0.483 141 P HA 0.294 nan 4.420 nan 0.000 0.282 141 P C -0.169 177.318 177.300 0.312 0.000 1.249 141 P CA 0.468 63.689 63.100 0.202 0.000 0.806 141 P CB 0.715 32.489 31.700 0.123 0.000 0.984 142 N N 0.778 119.678 118.700 0.333 0.000 1.222 142 N HA -0.238 4.503 4.740 0.001 0.000 0.134 142 N C 0.496 176.577 175.510 0.952 0.000 0.787 142 N CA 1.030 54.454 53.050 0.624 0.000 0.929 142 N CB -1.320 37.462 38.487 0.491 0.000 1.170 142 N HN 0.522 nan 8.380 nan 0.000 0.541 143 Q N 1.060 121.281 119.800 0.702 0.000 2.188 143 Q HA 0.200 4.541 4.340 0.001 0.000 0.212 143 Q C -1.177 174.894 176.000 0.118 0.000 0.846 143 Q CA 0.228 56.212 55.803 0.301 0.000 0.989 143 Q CB -0.033 28.604 28.738 -0.167 0.000 1.114 143 Q HN 0.389 nan 8.270 nan 0.000 0.488 144 D N 3.816 124.333 120.400 0.195 0.000 2.451 144 D HA 0.030 4.671 4.640 0.001 0.000 0.254 144 D C -2.104 174.189 176.300 -0.012 0.000 1.204 144 D CA -0.738 53.313 54.000 0.085 0.000 0.896 144 D CB 0.666 41.533 40.800 0.112 0.000 1.136 144 D HN 0.113 nan 8.370 nan 0.000 0.499 145 P HA 0.039 nan 4.420 nan 0.000 0.281 145 P C 0.720 177.846 177.300 -0.291 0.000 1.249 145 P CA -0.688 62.261 63.100 -0.251 0.000 0.810 145 P CB 1.277 32.819 31.700 -0.264 0.000 1.008 146 L N 2.232 123.126 121.223 -0.548 0.000 1.994 146 L HA -0.171 4.170 4.340 0.001 0.000 0.208 146 L C 2.694 179.367 176.870 -0.329 0.000 1.071 146 L CA 2.030 56.543 54.840 -0.545 0.000 0.745 146 L CB -1.159 40.270 42.059 -1.049 0.000 0.892 146 L HN 0.439 nan 8.230 nan 0.000 0.431 147 Q N -1.134 118.467 119.800 -0.332 0.000 2.079 147 Q HA -0.128 4.213 4.340 0.001 0.000 0.200 147 Q C 2.007 177.921 176.000 -0.142 0.000 0.974 147 Q CA 1.441 57.122 55.803 -0.203 0.000 0.840 147 Q CB -0.410 28.215 28.738 -0.189 0.000 0.898 147 Q HN 0.632 nan 8.270 nan 0.000 0.430 148 G N -0.413 108.299 108.800 -0.148 0.000 2.448 148 G HA2 -0.243 3.718 3.960 0.001 0.000 0.219 148 G HA3 -0.243 3.718 3.960 0.001 0.000 0.219 148 G C 1.379 176.233 174.900 -0.076 0.000 1.127 148 G CA 1.454 46.492 45.100 -0.103 0.000 0.766 148 G HN 0.554 nan 8.290 nan 0.000 0.552 149 T N -3.353 111.153 114.554 -0.080 0.000 2.990 149 T HA 0.090 4.441 4.350 0.001 0.000 0.249 149 T C 2.001 176.680 174.700 -0.036 0.000 1.039 149 T CA 1.498 63.571 62.100 -0.044 0.000 1.036 149 T CB 0.260 69.114 68.868 -0.023 0.000 0.994 149 T HN 0.302 nan 8.240 nan 0.000 0.489 150 T N -3.150 111.371 114.554 -0.054 0.000 2.958 150 T HA 0.523 4.874 4.350 0.001 0.000 0.256 150 T C 1.972 176.648 174.700 -0.038 0.000 0.983 150 T CA 0.826 62.905 62.100 -0.034 0.000 0.924 150 T CB 0.052 68.905 68.868 -0.025 0.000 1.136 150 T HN 0.881 nan 8.240 nan 0.000 0.506 151 G N 1.922 110.688 108.800 -0.056 0.000 2.253 151 G HA2 -0.226 3.735 3.960 0.001 0.000 0.251 151 G HA3 -0.226 3.735 3.960 0.001 0.000 0.251 151 G C 0.050 174.926 174.900 -0.039 0.000 0.998 151 G CA 0.181 45.253 45.100 -0.046 0.000 0.621 151 G HN 0.673 nan 8.290 nan 0.000 0.524 152 L N 2.018 123.217 121.223 -0.041 0.000 2.490 152 L HA 0.256 4.597 4.340 0.001 0.000 0.274 152 L C 0.894 177.738 176.870 -0.045 0.000 1.201 152 L CA -0.420 54.411 54.840 -0.016 0.000 0.869 152 L CB 0.315 42.374 42.059 -0.001 0.000 1.123 152 L HN 0.044 nan 8.230 nan 0.000 0.484 153 I N 4.968 125.562 120.570 0.041 0.000 2.352 153 I HA 0.229 4.400 4.170 0.001 0.000 0.290 153 I C -1.894 174.229 176.117 0.010 0.000 1.036 153 I CA -2.424 58.886 61.300 0.016 0.000 1.336 153 I CB 0.763 38.819 38.000 0.092 0.000 1.407 153 I HN 0.308 nan 8.210 nan 0.000 0.497 154 P HA 0.193 nan 4.420 nan 0.000 0.271 154 P C 0.222 177.603 177.300 0.135 0.000 1.220 154 P CA -0.061 62.953 63.100 -0.143 0.000 0.768 154 P CB 1.604 32.958 31.700 -0.577 0.000 0.848 155 L N 2.217 123.630 121.223 0.315 0.000 2.515 155 L HA 0.296 4.637 4.340 0.001 0.000 0.202 155 L C 0.711 177.805 176.870 0.374 0.000 1.056 155 L CA 0.383 55.422 54.840 0.332 0.000 0.847 155 L CB 0.010 42.289 42.059 0.366 0.000 1.131 155 L HN 0.261 nan 8.230 nan 0.000 0.484 156 L N 0.449 121.952 121.223 0.465 0.000 2.476 156 L HA 0.742 5.083 4.340 0.001 0.000 0.269 156 L C -0.575 176.468 176.870 0.288 0.000 0.965 156 L CA -0.242 54.805 54.840 0.345 0.000 0.845 156 L CB 1.674 43.903 42.059 0.284 0.000 1.259 156 L HN -0.048 nan 8.230 nan 0.000 0.403 157 G N 5.562 114.348 108.800 -0.023 0.000 2.415 157 G HA2 0.659 4.620 3.960 0.001 0.000 0.327 157 G HA3 0.659 4.620 3.960 0.001 0.000 0.327 157 G C -1.206 173.546 174.900 -0.247 0.000 1.182 157 G CA -0.425 44.214 45.100 -0.769 0.000 0.924 157 G HN 0.405 nan 8.290 nan 0.000 0.470 158 I N 2.347 122.676 120.570 -0.403 0.000 2.420 158 I HA 0.202 4.373 4.170 0.001 0.000 0.282 158 I C -0.699 175.024 176.117 -0.657 0.000 1.019 158 I CA -1.272 59.810 61.300 -0.363 0.000 1.130 158 I CB 1.331 39.098 38.000 -0.388 0.000 1.262 158 I HN 0.397 nan 8.210 nan 0.000 0.454 159 D N 6.164 125.860 120.400 -1.173 0.000 2.358 159 D HA 0.150 4.791 4.640 0.001 0.000 0.258 159 D C 0.804 176.704 176.300 -0.667 0.000 1.223 159 D CA 0.049 53.005 54.000 -1.740 0.000 0.886 159 D CB 1.245 40.716 40.800 -2.215 0.000 1.120 159 D HN 0.384 nan 8.370 nan 0.000 0.482 160 V N 1.522 121.137 119.914 -0.498 0.000 3.176 160 V HA 0.372 4.493 4.120 0.001 0.000 0.332 160 V C 0.222 176.289 176.094 -0.045 0.000 1.414 160 V CA -1.022 61.222 62.300 -0.092 0.000 1.133 160 V CB -1.162 30.618 31.823 -0.071 0.000 1.088 160 V HN 0.267 nan 8.190 nan 0.000 0.473 161 W N 1.701 122.681 121.300 -0.534 0.000 2.209 161 W HA 0.266 4.927 4.660 0.001 0.000 0.344 161 W C 1.609 177.685 176.519 -0.738 0.000 1.285 161 W CA 0.278 57.263 57.345 -0.600 0.000 1.267 161 W CB 0.247 29.139 29.460 -0.946 0.000 1.167 161 W HN 0.275 nan 8.180 nan 0.000 0.574 162 E N 0.579 120.493 120.200 -0.478 0.000 2.153 162 E HA -0.282 4.069 4.350 0.001 0.000 0.194 162 E C 2.046 178.242 176.600 -0.674 0.000 0.988 162 E CA 1.616 57.540 56.400 -0.792 0.000 0.811 162 E CB -0.307 29.082 29.700 -0.518 0.000 0.746 162 E HN 0.632 nan 8.360 nan 0.000 0.466 163 H N -0.363 118.517 119.070 -0.317 0.000 2.489 163 H HA 0.033 4.590 4.556 0.001 0.000 0.295 163 H C 1.776 176.836 175.328 -0.446 0.000 1.082 163 H CA 1.031 56.874 56.048 -0.341 0.000 1.295 163 H CB -0.107 29.431 29.762 -0.374 0.000 1.380 163 H HN 0.124 nan 8.280 nan 0.000 0.548 164 A N 0.684 123.125 122.820 -0.631 0.000 2.167 164 A HA -0.036 4.285 4.320 0.001 0.000 0.214 164 A C 1.385 178.761 177.584 -0.347 0.000 1.151 164 A CA 0.942 52.721 52.037 -0.430 0.000 0.735 164 A CB -0.552 18.219 19.000 -0.381 0.000 0.802 164 A HN 0.773 nan 8.150 nan 0.000 0.467 165 Y N -7.518 112.531 120.300 -0.419 0.000 2.532 165 Y HA 0.377 4.928 4.550 0.001 0.000 0.282 165 Y C 1.285 177.175 175.900 -0.017 0.000 1.013 165 Y CA -0.602 57.303 58.100 -0.326 0.000 1.159 165 Y CB -0.325 37.662 38.460 -0.789 0.000 1.393 165 Y HN -0.034 nan 8.280 nan 0.000 0.580 166 F N 1.951 121.656 119.950 -0.410 0.000 2.161 166 F HA -0.126 4.402 4.527 0.001 0.000 0.300 166 F C 1.916 177.680 175.800 -0.059 0.000 1.089 166 F CA 1.896 59.775 58.000 -0.202 0.000 1.282 166 F CB -0.169 38.653 39.000 -0.297 0.000 1.010 166 F HN 0.117 nan 8.300 nan 0.000 0.485 167 L N -0.425 120.828 121.223 0.051 0.000 2.079 167 L HA -0.273 4.068 4.340 0.001 0.000 0.210 167 L C 2.451 179.257 176.870 -0.107 0.000 1.081 167 L CA 2.000 56.837 54.840 -0.004 0.000 0.752 167 L CB -0.512 41.557 42.059 0.016 0.000 0.896 167 L HN 0.312 nan 8.230 nan 0.000 0.433 168 Q N -1.574 118.151 119.800 -0.125 0.000 2.304 168 Q HA -0.091 4.250 4.340 0.001 0.000 0.204 168 Q C 1.468 177.203 176.000 -0.441 0.000 0.936 168 Q CA 0.727 56.343 55.803 -0.311 0.000 0.878 168 Q CB 0.225 28.724 28.738 -0.398 0.000 0.983 168 Q HN 0.449 nan 8.270 nan 0.000 0.516 169 Y N 0.209 120.485 120.300 -0.040 0.000 2.467 169 Y HA 0.241 4.792 4.550 0.002 0.000 0.250 169 Y C 0.336 176.156 175.900 -0.133 0.000 1.155 169 Y CA -0.236 57.849 58.100 -0.025 0.000 1.249 169 Y CB 0.688 39.193 38.460 0.076 0.000 1.146 169 Y HN -0.007 nan 8.280 nan 0.000 0.524 170 K N -0.222 120.005 120.400 -0.289 0.000 1.939 170 K HA -0.306 4.015 4.320 0.001 0.000 0.165 170 K C 0.508 176.855 176.600 -0.422 0.000 1.508 170 K CA 1.695 57.462 56.287 -0.866 0.000 0.525 170 K CB -1.310 30.874 32.500 -0.527 0.000 0.615 170 K HN 0.162 nan 8.250 nan 0.000 0.888 171 N N 0.391 119.022 118.700 -0.115 0.000 2.467 171 N HA 0.011 4.752 4.740 0.001 0.000 0.184 171 N C -0.311 175.302 175.510 0.171 0.000 1.106 171 N CA 0.714 53.902 53.050 0.229 0.000 0.892 171 N CB 0.164 38.775 38.487 0.206 0.000 0.969 171 N HN 0.180 nan 8.380 nan 0.000 0.454 172 V N 2.228 122.199 119.914 0.095 0.000 2.055 172 V HA 0.115 4.236 4.120 0.001 0.000 0.248 172 V C 1.764 177.811 176.094 -0.078 0.000 1.476 172 V CA -0.074 62.245 62.300 0.033 0.000 1.417 172 V CB -0.255 31.599 31.823 0.052 0.000 1.465 172 V HN 0.134 nan 8.190 nan 0.000 0.502 173 R N 3.346 123.725 120.500 -0.201 0.000 2.117 173 R HA -0.152 4.189 4.340 0.001 0.000 0.243 173 R C -0.553 175.548 176.300 -0.331 0.000 1.143 173 R CA 1.833 57.603 56.100 -0.549 0.000 0.968 173 R CB -0.729 29.271 30.300 -0.499 0.000 0.863 173 R HN 0.478 nan 8.270 nan 0.000 0.444 174 P HA -0.111 nan 4.420 nan 0.000 0.219 174 P C 0.207 177.407 177.300 -0.168 0.000 1.146 174 P CA 1.301 64.308 63.100 -0.155 0.000 0.808 174 P CB 0.009 31.656 31.700 -0.089 0.000 0.779 175 D N -2.258 118.041 120.400 -0.168 0.000 2.144 175 D HA -0.169 4.472 4.640 0.001 0.000 0.200 175 D C 1.736 177.745 176.300 -0.483 0.000 0.978 175 D CA 0.969 54.868 54.000 -0.169 0.000 0.833 175 D CB -0.906 39.916 40.800 0.038 0.000 0.961 175 D HN 0.178 nan 8.370 nan 0.000 0.470 176 Y N 1.273 121.008 120.300 -0.942 0.000 2.145 176 Y HA -0.155 4.397 4.550 0.002 0.000 0.286 176 Y C 1.969 177.536 175.900 -0.555 0.000 1.145 176 Y CA 1.113 58.564 58.100 -1.081 0.000 1.148 176 Y CB -0.454 37.484 38.460 -0.871 0.000 0.981 176 Y HN -0.104 nan 8.280 nan 0.000 0.507 177 L N 0.974 121.838 121.223 -0.597 0.000 2.042 177 L HA -0.243 4.097 4.340 0.001 0.000 0.210 177 L C 2.482 179.146 176.870 -0.343 0.000 1.076 177 L CA 2.031 56.521 54.840 -0.584 0.000 0.749 177 L CB -1.183 40.679 42.059 -0.328 0.000 0.893 177 L HN 0.330 nan 8.230 nan 0.000 0.432 178 K N -0.425 119.884 120.400 -0.151 0.000 2.057 178 K HA -0.160 4.161 4.320 0.001 0.000 0.207 178 K C 2.008 178.638 176.600 0.050 0.000 1.049 178 K CA 1.398 57.724 56.287 0.064 0.000 0.931 178 K CB 0.132 32.650 32.500 0.029 0.000 0.714 178 K HN 0.274 nan 8.250 nan 0.000 0.440 179 A N 1.280 124.046 122.820 -0.090 0.000 1.930 179 A HA -0.131 4.190 4.320 0.001 0.000 0.217 179 A C 2.025 179.530 177.584 -0.133 0.000 1.175 179 A CA 1.082 53.120 52.037 0.001 0.000 0.627 179 A CB -0.426 18.646 19.000 0.120 0.000 0.815 179 A HN 0.439 nan 8.150 nan 0.000 0.443 180 I N -1.722 118.628 120.570 -0.366 0.000 2.614 180 I HA -0.209 3.961 4.170 0.001 0.000 0.258 180 I C 1.835 177.710 176.117 -0.403 0.000 1.189 180 I CA 0.771 61.802 61.300 -0.448 0.000 1.462 180 I CB -0.097 37.474 38.000 -0.715 0.000 1.092 180 I HN 0.599 nan 8.210 nan 0.000 0.442 181 W N 0.894 122.076 121.300 -0.197 0.000 2.421 181 W HA -0.165 4.494 4.660 -0.000 0.000 0.270 181 W C 1.930 178.388 176.519 -0.101 0.000 1.233 181 W CA 0.821 58.113 57.345 -0.089 0.000 1.226 181 W CB -0.754 28.702 29.460 -0.007 0.000 1.121 181 W HN 0.186 nan 8.180 nan 0.000 0.579 182 N N -0.409 118.248 118.700 -0.072 0.000 2.512 182 N HA -0.078 4.663 4.740 0.001 0.000 0.183 182 N C 1.157 176.525 175.510 -0.238 0.000 1.073 182 N CA 1.285 54.187 53.050 -0.248 0.000 0.911 182 N CB 0.037 38.020 38.487 -0.840 0.000 0.964 182 N HN 0.082 nan 8.380 nan 0.000 0.447 183 V N -2.475 117.303 119.914 -0.227 0.000 3.166 183 V HA 0.364 4.485 4.120 0.001 0.000 0.332 183 V C -0.050 175.885 176.094 -0.264 0.000 1.434 183 V CA -0.519 61.659 62.300 -0.204 0.000 1.121 183 V CB -0.247 31.469 31.823 -0.177 0.000 1.062 183 V HN -0.061 nan 8.190 nan 0.000 0.489 184 I N 2.818 123.192 120.570 -0.327 0.000 2.556 184 I HA 0.244 4.415 4.170 0.001 0.000 0.284 184 I C 0.636 176.390 176.117 -0.605 0.000 1.114 184 I CA 0.387 61.336 61.300 -0.586 0.000 1.418 184 I CB 0.364 37.775 38.000 -0.983 0.000 1.394 184 I HN 0.273 nan 8.210 nan 0.000 0.552 185 N N 6.307 124.748 118.700 -0.431 0.000 2.807 185 N HA 0.033 4.774 4.740 0.001 0.000 0.259 185 N C 0.730 176.153 175.510 -0.145 0.000 1.149 185 N CA -0.167 52.758 53.050 -0.208 0.000 1.042 185 N CB -0.036 38.411 38.487 -0.068 0.000 1.367 185 N HN 0.462 nan 8.380 nan 0.000 0.516 186 W N 0.937 122.282 121.300 0.074 0.000 2.392 186 W HA -0.104 4.556 4.660 0.001 0.000 0.279 186 W C 2.029 178.582 176.519 0.058 0.000 1.225 186 W CA 0.235 57.623 57.345 0.071 0.000 1.233 186 W CB 0.166 29.653 29.460 0.045 0.000 1.122 186 W HN 0.547 nan 8.180 nan 0.000 0.561 187 E N 1.134 121.474 120.200 0.232 0.000 2.110 187 E HA -0.301 4.050 4.350 0.001 0.000 0.193 187 E C 1.810 178.496 176.600 0.143 0.000 0.988 187 E CA 1.718 58.215 56.400 0.161 0.000 0.804 187 E CB -0.383 29.386 29.700 0.116 0.000 0.745 187 E HN 0.356 nan 8.360 nan 0.000 0.458 188 N N -0.405 118.370 118.700 0.124 0.000 2.250 188 N HA -0.115 4.626 4.740 0.001 0.000 0.181 188 N C 1.775 177.374 175.510 0.148 0.000 1.017 188 N CA 1.326 54.446 53.050 0.116 0.000 0.866 188 N CB 0.150 38.693 38.487 0.093 0.000 0.985 188 N HN 0.035 nan 8.380 nan 0.000 0.429 189 V N 0.028 120.052 119.914 0.184 0.000 2.343 189 V HA -0.225 3.896 4.120 0.001 0.000 0.247 189 V C 2.206 178.455 176.094 0.257 0.000 1.051 189 V CA 2.077 64.527 62.300 0.250 0.000 1.036 189 V CB -1.110 30.932 31.823 0.365 0.000 0.654 189 V HN 0.429 nan 8.190 nan 0.000 0.451 190 T N -0.470 114.231 114.554 0.246 0.000 2.684 190 T HA -0.221 4.130 4.350 0.001 0.000 0.267 190 T C 1.852 176.671 174.700 0.199 0.000 1.036 190 T CA 1.813 64.043 62.100 0.216 0.000 1.148 190 T CB -0.262 68.705 68.868 0.166 0.000 0.863 190 T HN 0.597 nan 8.240 nan 0.000 0.436 191 E N 0.572 120.860 120.200 0.147 0.000 2.097 191 E HA -0.158 4.193 4.350 0.001 0.000 0.196 191 E C 2.534 179.188 176.600 0.090 0.000 1.000 191 E CA 1.037 57.498 56.400 0.102 0.000 0.804 191 E CB -0.085 29.665 29.700 0.083 0.000 0.740 191 E HN 0.402 nan 8.360 nan 0.000 0.454 192 R N -0.497 120.076 120.500 0.121 0.000 2.092 192 R HA -0.145 4.196 4.340 0.001 0.000 0.231 192 R C 2.271 178.618 176.300 0.079 0.000 1.119 192 R CA 1.205 57.363 56.100 0.097 0.000 0.970 192 R CB -0.337 30.041 30.300 0.131 0.000 0.864 192 R HN 0.268 nan 8.270 nan 0.000 0.440 193 Y N 1.167 121.463 120.300 -0.007 0.000 2.145 193 Y HA -0.184 4.363 4.550 -0.005 0.000 0.286 193 Y C 2.135 177.930 175.900 -0.175 0.000 1.145 193 Y CA 1.494 59.534 58.100 -0.100 0.000 1.148 193 Y CB -0.027 38.418 38.460 -0.026 0.000 0.981 193 Y HN -0.116 nan 8.280 nan 0.000 0.507 194 M N 0.092 119.632 119.600 -0.100 0.000 2.279 194 M HA -0.106 4.375 4.480 0.001 0.000 0.264 194 M C 2.287 178.444 176.300 -0.238 0.000 1.062 194 M CA 1.418 56.585 55.300 -0.221 0.000 1.099 194 M CB -1.664 30.914 32.600 -0.036 0.000 1.394 194 M HN 0.496 nan 8.290 nan 0.000 0.426 195 A N -1.179 121.542 122.820 -0.164 0.000 2.172 195 A HA -0.105 4.216 4.320 0.001 0.000 0.216 195 A C 2.261 179.732 177.584 -0.188 0.000 1.154 195 A CA 1.020 52.978 52.037 -0.133 0.000 0.701 195 A CB -0.836 18.125 19.000 -0.066 0.000 0.789 195 A HN 0.578 nan 8.150 nan 0.000 0.465 196 C N -0.339 118.760 119.300 -0.336 0.000 2.673 196 C HA 0.179 4.640 4.460 0.001 0.000 0.264 196 C C 1.346 176.075 174.990 -0.435 0.000 1.304 196 C CA -0.394 58.372 59.018 -0.420 0.000 1.727 196 C CB -0.898 26.324 27.740 -0.863 0.000 1.932 196 C HN 0.472 nan 8.230 nan 0.000 0.563 197 K N 0.000 120.136 120.400 -0.440 0.000 2.780 197 K HA 0.000 4.321 4.320 0.001 0.000 0.191 197 K CA 0.000 56.107 56.287 -0.300 0.000 0.838 197 K CB 0.000 32.301 32.500 -0.332 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543