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 1x71_1_B DATA FIRST_RESID 4 DATA SEQUENCE TSDLIPAPPL SKVPLQQNFQ DNQFQGKWYV VGLAGNAILR EXXXPQKMYA DATA SEQUENCE TIYELKEDKS YNVTSVLFRK KKcDYWIRTF VPGSQPGEFT LGNIKSYPGL DATA SEQUENCE TSYLVRVVST NYNQHAMVFF KKVSQNREYF KITLYGRTKE LTSELKENFI DATA SEQUENCE RFSKSLGLPE NHIVFPVPID QcID 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.707 174.700 0.011 0.000 1.109 4 T CA 0.000 62.104 62.100 0.007 0.000 1.349 4 T CB 0.000 68.871 68.868 0.004 0.000 0.612 5 S N 0.058 115.762 115.700 0.006 0.000 2.543 5 S HA 0.669 5.139 4.470 0.000 0.000 0.273 5 S C -2.103 172.492 174.600 -0.007 0.000 1.152 5 S CA -0.858 57.347 58.200 0.009 0.000 0.910 5 S CB 1.626 64.834 63.200 0.012 0.000 1.105 5 S HN 0.861 nan 8.310 nan 0.000 0.465 6 D N 1.845 122.243 120.400 -0.003 0.000 2.593 6 D HA 0.668 5.308 4.640 0.000 0.000 0.251 6 D C -1.082 175.206 176.300 -0.020 0.000 1.140 6 D CA -0.348 53.644 54.000 -0.013 0.000 0.855 6 D CB 1.287 42.087 40.800 0.001 0.000 1.267 6 D HN 0.218 nan 8.370 nan 0.000 0.532 7 L N 1.713 122.906 121.223 -0.050 0.000 2.401 7 L HA 0.539 4.879 4.340 0.000 0.000 0.266 7 L C -0.267 176.574 176.870 -0.050 0.000 0.991 7 L CA -1.175 53.623 54.840 -0.070 0.000 0.818 7 L CB 2.023 43.994 42.059 -0.145 0.000 1.321 7 L HN 0.272 nan 8.230 nan 0.000 0.413 8 I N 3.353 123.892 120.570 -0.052 0.000 2.741 8 I HA 0.020 4.190 4.170 0.000 0.000 0.288 8 I C -1.848 174.320 176.117 0.085 0.000 1.192 8 I CA -1.118 60.185 61.300 0.006 0.000 1.426 8 I CB 0.340 38.331 38.000 -0.015 0.000 1.367 8 I HN 0.302 nan 8.210 nan 0.000 0.563 9 P HA 0.028 nan 4.420 nan 0.000 0.267 9 P C -0.663 176.578 177.300 -0.099 0.000 1.200 9 P CA -0.241 62.842 63.100 -0.028 0.000 0.772 9 P CB 0.519 32.182 31.700 -0.062 0.000 0.855 10 A N 4.586 127.303 122.820 -0.171 0.000 2.425 10 A HA 0.444 4.764 4.320 0.000 0.000 0.249 10 A C -1.846 175.480 177.584 -0.429 0.000 1.084 10 A CA -1.016 50.743 52.037 -0.463 0.000 0.781 10 A CB -0.919 17.974 19.000 -0.178 0.000 1.019 10 A HN 0.445 nan 8.150 nan 0.000 0.490 11 P HA 0.378 nan 4.420 nan 0.000 0.276 11 P C -2.794 174.347 177.300 -0.266 0.000 1.252 11 P CA -1.441 61.429 63.100 -0.384 0.000 0.802 11 P CB -0.206 31.217 31.700 -0.461 0.000 1.035 12 P HA 0.175 nan 4.420 nan 0.000 0.271 12 P C 1.308 178.491 177.300 -0.194 0.000 1.218 12 P CA -0.158 62.848 63.100 -0.156 0.000 0.780 12 P CB 0.427 32.050 31.700 -0.128 0.000 0.901 13 L N 1.241 122.372 121.223 -0.154 0.000 2.261 13 L HA -0.187 4.153 4.340 0.000 0.000 0.216 13 L C 2.263 179.023 176.870 -0.182 0.000 1.114 13 L CA 1.850 56.580 54.840 -0.184 0.000 0.777 13 L CB -0.776 41.220 42.059 -0.106 0.000 0.910 13 L HN 0.513 nan 8.230 nan 0.000 0.440 14 S N 0.485 116.101 115.700 -0.140 0.000 2.419 14 S HA -0.212 4.258 4.470 0.000 0.000 0.235 14 S C 1.584 176.110 174.600 -0.124 0.000 1.019 14 S CA 1.274 59.406 58.200 -0.114 0.000 0.982 14 S CB -0.091 63.054 63.200 -0.093 0.000 0.789 14 S HN 0.438 nan 8.310 nan 0.000 0.490 15 K N 0.593 120.894 120.400 -0.165 0.000 2.446 15 K HA 0.314 4.634 4.320 0.000 0.000 0.203 15 K C -0.985 175.530 176.600 -0.142 0.000 1.027 15 K CA -0.140 56.060 56.287 -0.146 0.000 1.166 15 K CB 1.087 33.481 32.500 -0.176 0.000 0.869 15 K HN 0.187 nan 8.250 nan 0.000 0.504 16 V N 2.712 122.513 119.914 -0.188 0.000 2.380 16 V HA 0.247 4.367 4.120 0.000 0.000 0.286 16 V C -2.448 173.563 176.094 -0.138 0.000 1.015 16 V CA -2.222 59.974 62.300 -0.174 0.000 0.834 16 V CB 1.258 32.747 31.823 -0.557 0.000 1.009 16 V HN 0.043 nan 8.190 nan 0.000 0.428 17 P HA 0.330 nan 4.420 nan 0.000 0.272 17 P C -0.912 176.297 177.300 -0.152 0.000 1.240 17 P CA -0.449 62.575 63.100 -0.125 0.000 0.791 17 P CB 0.766 32.386 31.700 -0.134 0.000 0.978 18 L N 1.211 122.357 121.223 -0.129 0.000 2.333 18 L HA 0.417 4.757 4.340 0.000 0.000 0.280 18 L C -0.376 176.435 176.870 -0.099 0.000 1.004 18 L CA -0.948 53.810 54.840 -0.137 0.000 0.820 18 L CB 1.517 43.499 42.059 -0.128 0.000 1.247 18 L HN 0.180 nan 8.230 nan 0.000 0.416 19 Q N 3.189 122.931 119.800 -0.096 0.000 2.269 19 Q HA 0.075 4.415 4.340 0.000 0.000 0.300 19 Q C -0.779 175.251 176.000 0.051 0.000 1.070 19 Q CA 0.626 56.422 55.803 -0.012 0.000 0.957 19 Q CB 0.471 29.241 28.738 0.054 0.000 1.131 19 Q HN 0.677 nan 8.270 nan 0.000 0.377 20 Q N 3.222 123.055 119.800 0.055 0.000 2.340 20 Q HA 0.184 4.524 4.340 0.000 0.000 0.249 20 Q C -0.127 175.952 176.000 0.133 0.000 0.957 20 Q CA -0.227 55.619 55.803 0.071 0.000 0.882 20 Q CB 0.485 29.249 28.738 0.043 0.000 1.235 20 Q HN 0.793 nan 8.270 nan 0.000 0.439 21 N N 0.554 119.329 118.700 0.124 0.000 2.725 21 N HA -0.240 4.500 4.740 0.000 0.000 0.251 21 N C -1.417 174.225 175.510 0.220 0.000 1.031 21 N CA 0.293 53.425 53.050 0.136 0.000 0.720 21 N CB -1.233 37.310 38.487 0.094 0.000 0.930 21 N HN 0.741 nan 8.380 nan 0.000 0.543 22 F N 0.867 120.879 119.950 0.104 0.000 2.607 22 F HA 0.063 4.590 4.527 0.000 0.000 0.374 22 F C 0.889 176.802 175.800 0.187 0.000 1.104 22 F CA 0.365 58.478 58.000 0.187 0.000 1.296 22 F CB 0.465 39.523 39.000 0.097 0.000 1.085 22 F HN 0.264 nan 8.300 nan 0.000 0.584 23 Q N 5.558 125.099 119.800 -0.431 0.000 2.456 23 Q HA 0.083 4.423 4.340 0.000 0.000 0.252 23 Q C 0.528 176.153 176.000 -0.624 0.000 1.042 23 Q CA -0.659 54.862 55.803 -0.470 0.000 0.766 23 Q CB 1.067 29.486 28.738 -0.531 0.000 1.196 23 Q HN 0.769 nan 8.270 nan 0.000 0.504 24 D N 1.943 122.115 120.400 -0.379 0.000 2.158 24 D HA -0.309 4.332 4.640 0.000 0.000 0.197 24 D C 1.442 177.818 176.300 0.126 0.000 0.995 24 D CA 2.075 56.083 54.000 0.013 0.000 0.846 24 D CB -0.482 40.481 40.800 0.272 0.000 0.941 24 D HN 0.581 nan 8.370 nan 0.000 0.456 25 N N 1.011 119.703 118.700 -0.013 0.000 2.036 25 N HA -0.244 4.496 4.740 0.000 0.000 0.195 25 N C 1.999 177.515 175.510 0.010 0.000 1.037 25 N CA 2.104 55.151 53.050 -0.004 0.000 0.855 25 N CB -1.099 37.350 38.487 -0.064 0.000 1.033 25 N HN 0.535 nan 8.380 nan 0.000 0.423 26 Q N -2.134 117.599 119.800 -0.111 0.000 2.472 26 Q HA 0.128 4.468 4.340 0.000 0.000 0.208 26 Q C 0.986 177.128 176.000 0.237 0.000 0.958 26 Q CA 0.394 56.139 55.803 -0.096 0.000 0.932 26 Q CB -0.019 28.413 28.738 -0.510 0.000 1.007 26 Q HN 0.826 nan 8.270 nan 0.000 0.508 27 F N 2.335 122.427 119.950 0.237 0.000 2.749 27 F HA 0.050 4.577 4.527 0.000 0.000 0.300 27 F C 1.191 177.238 175.800 0.411 0.000 1.103 27 F CA -0.481 57.807 58.000 0.480 0.000 1.342 27 F CB 0.514 39.797 39.000 0.471 0.000 1.098 27 F HN -0.016 nan 8.300 nan 0.000 0.586 28 Q N 0.755 120.798 119.800 0.406 0.000 2.524 28 Q HA 0.436 4.776 4.340 0.000 0.000 0.246 28 Q C 0.726 176.759 176.000 0.054 0.000 1.063 28 Q CA 0.412 56.434 55.803 0.365 0.000 0.945 28 Q CB 0.623 29.553 28.738 0.320 0.000 1.292 28 Q HN 0.361 nan 8.270 nan 0.000 0.518 29 G N 0.820 109.676 108.800 0.093 0.000 2.508 29 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 29 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 29 G C -1.222 173.555 174.900 -0.204 0.000 1.287 29 G CA -0.086 44.957 45.100 -0.094 0.000 0.916 29 G HN 0.862 nan 8.290 nan 0.000 0.574 30 K N -0.390 119.776 120.400 -0.389 0.000 2.185 30 K HA 0.585 4.905 4.320 0.000 0.000 0.269 30 K C -1.204 174.963 176.600 -0.721 0.000 0.987 30 K CA -0.683 55.340 56.287 -0.440 0.000 0.865 30 K CB 0.796 33.067 32.500 -0.381 0.000 1.090 30 K HN 0.471 nan 8.250 nan 0.000 0.450 31 W N 3.530 124.518 121.300 -0.520 0.000 2.656 31 W HA 0.324 4.984 4.660 0.000 0.000 0.327 31 W C -0.928 175.257 176.519 -0.556 0.000 1.041 31 W CA -0.774 56.218 57.345 -0.589 0.000 1.229 31 W CB 1.008 29.884 29.460 -0.972 0.000 1.397 31 W HN 0.426 nan 8.180 nan 0.000 0.479 32 Y N 1.570 121.930 120.300 0.099 0.000 2.310 32 Y HA 0.367 4.917 4.550 0.000 0.000 0.326 32 Y C 0.476 176.410 175.900 0.057 0.000 1.151 32 Y CA -0.990 57.127 58.100 0.028 0.000 1.195 32 Y CB 0.874 39.351 38.460 0.029 0.000 1.210 32 Y HN 0.009 nan 8.280 nan 0.000 0.483 33 V N 5.149 125.089 119.914 0.043 0.000 2.313 33 V HA 0.001 4.121 4.120 0.000 0.000 0.252 33 V C 0.665 176.741 176.094 -0.030 0.000 1.112 33 V CA -0.003 62.265 62.300 -0.053 0.000 0.984 33 V CB -0.144 31.326 31.823 -0.588 0.000 1.157 33 V HN 0.830 nan 8.190 nan 0.000 0.493 34 V N 3.621 123.557 119.914 0.037 0.000 2.719 34 V HA 0.202 4.322 4.120 0.000 0.000 0.252 34 V C 1.249 177.314 176.094 -0.049 0.000 1.065 34 V CA 1.488 63.809 62.300 0.035 0.000 1.086 34 V CB -0.138 31.727 31.823 0.070 0.000 0.700 34 V HN 0.837 nan 8.190 nan 0.000 0.467 35 G N -0.564 108.060 108.800 -0.294 0.000 2.719 35 G HA2 0.630 4.590 3.960 0.000 0.000 0.298 35 G HA3 0.630 4.590 3.960 0.000 0.000 0.298 35 G C -1.765 172.900 174.900 -0.392 0.000 1.411 35 G CA -0.340 44.368 45.100 -0.654 0.000 0.991 35 G HN 0.027 nan 8.290 nan 0.000 0.509 36 L N 1.231 122.383 121.223 -0.118 0.000 2.409 36 L HA 0.806 5.146 4.340 0.000 0.000 0.272 36 L C -0.320 176.663 176.870 0.188 0.000 0.980 36 L CA -0.858 54.050 54.840 0.113 0.000 0.826 36 L CB 2.014 44.117 42.059 0.073 0.000 1.268 36 L HN 0.820 nan 8.230 nan 0.000 0.407 37 A N 2.838 125.782 122.820 0.208 0.000 2.520 37 A HA 0.969 5.289 4.320 0.000 0.000 0.298 37 A C -0.658 176.875 177.584 -0.084 0.000 1.051 37 A CA 0.008 52.058 52.037 0.022 0.000 0.690 37 A CB 2.060 20.971 19.000 -0.149 0.000 1.281 37 A HN 0.835 nan 8.150 nan 0.000 0.402 38 G N 0.537 109.213 108.800 -0.206 0.000 2.368 38 G HA2 0.425 4.385 3.960 0.000 0.000 0.293 38 G HA3 0.425 4.385 3.960 0.000 0.000 0.293 38 G C 0.017 174.547 174.900 -0.618 0.000 1.467 38 G CA 0.057 44.832 45.100 -0.542 0.000 0.804 38 G HN 1.158 nan 8.290 nan 0.000 0.535 39 N N -0.633 117.474 118.700 -0.988 0.000 2.519 39 N HA 0.068 4.808 4.740 0.000 0.000 0.186 39 N C 1.460 176.821 175.510 -0.248 0.000 1.062 39 N CA 1.709 54.383 53.050 -0.627 0.000 0.910 39 N CB 0.084 38.354 38.487 -0.362 0.000 0.958 39 N HN 0.889 nan 8.380 nan 0.000 0.445 40 A N -0.315 122.451 122.820 -0.089 0.000 2.469 40 A HA 0.348 4.668 4.320 0.000 0.000 0.245 40 A C 0.335 177.964 177.584 0.074 0.000 1.221 40 A CA -0.424 51.658 52.037 0.075 0.000 0.946 40 A CB 0.361 19.447 19.000 0.143 0.000 1.049 40 A HN 0.106 nan 8.150 nan 0.000 0.529 41 I N 0.964 121.573 120.570 0.064 0.000 2.474 41 I HA 0.365 4.536 4.170 0.000 0.000 0.287 41 I C -0.280 175.908 176.117 0.119 0.000 1.048 41 I CA -0.242 61.098 61.300 0.067 0.000 1.383 41 I CB 0.808 38.826 38.000 0.029 0.000 1.412 41 I HN 0.105 nan 8.210 nan 0.000 0.531 42 L N 5.969 127.198 121.223 0.010 0.000 2.438 42 L HA 0.402 4.742 4.340 0.000 0.000 0.270 42 L C 0.183 177.014 176.870 -0.066 0.000 0.972 42 L CA -0.743 54.041 54.840 -0.094 0.000 0.831 42 L CB 2.026 44.025 42.059 -0.101 0.000 1.273 42 L HN 0.520 nan 8.230 nan 0.000 0.405 43 R N 2.560 123.009 120.500 -0.084 0.000 2.484 43 R HA 0.323 4.663 4.340 0.000 0.000 0.293 43 R C -0.023 176.261 176.300 -0.026 0.000 1.023 43 R CA 0.361 56.443 56.100 -0.030 0.000 1.037 43 R CB 0.624 30.916 30.300 -0.014 0.000 0.951 43 R HN 0.756 nan 8.270 nan 0.000 0.418 49 Q N 1.752 121.590 119.800 0.063 0.000 2.289 49 Q HA 0.237 4.577 4.340 0.000 0.000 0.273 49 Q C -0.495 175.570 176.000 0.109 0.000 1.029 49 Q CA 0.142 55.994 55.803 0.082 0.000 0.896 49 Q CB 0.540 29.336 28.738 0.097 0.000 1.182 49 Q HN 0.159 nan 8.270 nan 0.000 0.385 50 K N 3.489 123.961 120.400 0.120 0.000 2.185 50 K HA 0.178 4.498 4.320 0.000 0.000 0.271 50 K C -0.055 176.668 176.600 0.204 0.000 1.013 50 K CA -0.301 56.074 56.287 0.146 0.000 0.943 50 K CB 0.796 33.388 32.500 0.154 0.000 0.998 50 K HN 0.657 nan 8.250 nan 0.000 0.468 51 M N 3.702 123.404 119.600 0.169 0.000 2.248 51 M HA 0.088 4.568 4.480 0.000 0.000 0.337 51 M C -0.992 175.465 176.300 0.261 0.000 1.121 51 M CA 0.284 55.682 55.300 0.163 0.000 1.155 51 M CB 0.256 32.910 32.600 0.091 0.000 1.514 51 M HN 0.599 nan 8.290 nan 0.000 0.452 52 Y N 2.158 122.543 120.300 0.142 0.000 2.634 52 Y HA 0.907 5.457 4.550 0.000 0.000 0.340 52 Y C -1.425 174.572 175.900 0.162 0.000 1.058 52 Y CA -1.380 56.795 58.100 0.124 0.000 1.081 52 Y CB 0.896 39.401 38.460 0.074 0.000 1.295 52 Y HN 0.710 nan 8.280 nan 0.000 0.487 53 A N 0.536 123.480 122.820 0.207 0.000 2.413 53 A HA 0.843 5.163 4.320 0.000 0.000 0.307 53 A C -1.164 176.464 177.584 0.073 0.000 1.087 53 A CA -0.824 51.228 52.037 0.025 0.000 0.750 53 A CB 1.473 20.422 19.000 -0.084 0.000 1.296 53 A HN 0.776 nan 8.150 nan 0.000 0.423 54 T N 1.597 116.138 114.554 -0.022 0.000 2.841 54 T HA 0.553 4.903 4.350 0.000 0.000 0.285 54 T C -0.691 174.010 174.700 0.001 0.000 0.991 54 T CA 0.035 62.147 62.100 0.019 0.000 0.966 54 T CB 0.663 69.596 68.868 0.109 0.000 0.962 54 T HN 0.433 nan 8.240 nan 0.000 0.438 55 I N 3.142 123.684 120.570 -0.048 0.000 2.339 55 I HA 0.333 4.503 4.170 0.000 0.000 0.290 55 I C -0.892 175.192 176.117 -0.055 0.000 0.994 55 I CA -0.806 60.485 61.300 -0.016 0.000 1.191 55 I CB 1.076 39.057 38.000 -0.032 0.000 1.343 55 I HN 0.650 nan 8.210 nan 0.000 0.458 56 Y N 4.362 124.652 120.300 -0.018 0.000 2.594 56 Y HA 0.363 4.913 4.550 0.000 0.000 0.342 56 Y C 0.951 177.005 175.900 0.256 0.000 1.010 56 Y CA -0.525 57.614 58.100 0.064 0.000 1.270 56 Y CB 0.762 39.198 38.460 -0.039 0.000 1.125 56 Y HN 0.663 nan 8.280 nan 0.000 0.513 57 E N 5.167 125.537 120.200 0.283 0.000 2.052 57 E HA 0.243 4.593 4.350 0.000 0.000 0.283 57 E C -0.432 176.318 176.600 0.249 0.000 1.071 57 E CA -0.626 55.909 56.400 0.226 0.000 0.851 57 E CB 0.598 30.353 29.700 0.091 0.000 1.066 57 E HN 0.738 nan 8.360 nan 0.000 0.396 58 L N 3.375 124.719 121.223 0.202 0.000 2.565 58 L HA 0.117 4.457 4.340 0.000 0.000 0.275 58 L C 0.421 177.286 176.870 -0.008 0.000 1.137 58 L CA 0.138 54.961 54.840 -0.027 0.000 0.915 58 L CB 0.395 42.446 42.059 -0.014 0.000 1.232 58 L HN 0.569 nan 8.230 nan 0.000 0.473 59 K N 2.811 123.198 120.400 -0.021 0.000 2.154 59 K HA 0.151 4.471 4.320 0.000 0.000 0.264 59 K C 1.309 177.908 176.600 -0.001 0.000 1.008 59 K CA 0.340 56.631 56.287 0.006 0.000 0.937 59 K CB 0.907 33.422 32.500 0.024 0.000 1.002 59 K HN 0.643 nan 8.250 nan 0.000 0.469 60 E N 1.988 122.193 120.200 0.008 0.000 2.233 60 E HA -0.250 4.100 4.350 0.000 0.000 0.199 60 E C 1.140 177.747 176.600 0.012 0.000 1.004 60 E CA 2.192 58.597 56.400 0.008 0.000 0.819 60 E CB -0.867 nan 29.700 nan 0.000 0.738 60 E HN 0.800 nan 8.360 nan 0.000 0.478 61 D N -1.972 118.440 120.400 0.019 0.000 2.349 61 D HA 0.152 4.792 4.640 0.000 0.000 0.224 61 D C 1.174 177.496 176.300 0.036 0.000 1.029 61 D CA 1.771 55.789 54.000 0.030 0.000 0.879 61 D CB -0.097 40.727 40.800 0.041 0.000 0.906 61 D HN 0.812 nan 8.370 nan 0.000 0.528 62 K N -1.281 119.129 120.400 0.016 0.000 3.533 62 K HA -0.164 4.156 4.320 0.000 0.000 0.289 62 K C 0.888 177.503 176.600 0.025 0.000 1.317 62 K CA 1.066 57.363 56.287 0.017 0.000 0.967 62 K CB -2.755 29.778 32.500 0.055 0.000 1.323 62 K HN 0.375 nan 8.250 nan 0.000 0.477 63 S N -1.564 114.160 115.700 0.040 0.000 2.681 63 S HA 0.822 5.292 4.470 0.000 0.000 0.270 63 S C -0.158 174.439 174.600 -0.006 0.000 1.209 63 S CA -0.386 57.882 58.200 0.112 0.000 0.988 63 S CB 0.431 63.726 63.200 0.158 0.000 1.006 63 S HN 0.469 nan 8.310 nan 0.000 0.558 64 Y N 1.211 121.634 120.300 0.205 0.000 2.341 64 Y HA 0.334 4.885 4.550 0.000 0.000 0.338 64 Y C 0.507 176.395 175.900 -0.021 0.000 0.965 64 Y CA -0.624 57.541 58.100 0.109 0.000 1.108 64 Y CB 1.128 39.648 38.460 0.100 0.000 1.180 64 Y HN 0.510 nan 8.280 nan 0.000 0.458 65 N N 3.231 122.004 118.700 0.122 0.000 2.414 65 N HA 0.281 5.021 4.740 0.000 0.000 0.256 65 N C -1.520 173.913 175.510 -0.128 0.000 1.029 65 N CA -0.072 52.976 53.050 -0.002 0.000 0.948 65 N CB 1.166 39.660 38.487 0.012 0.000 1.102 65 N HN 0.351 nan 8.380 nan 0.000 0.496 66 V N 2.724 122.446 119.914 -0.321 0.000 2.350 66 V HA 0.281 4.401 4.120 0.000 0.000 0.276 66 V C 0.630 176.530 176.094 -0.324 0.000 1.028 66 V CA -0.663 61.304 62.300 -0.554 0.000 0.860 66 V CB 1.070 32.220 31.823 -1.123 0.000 0.990 66 V HN 0.634 nan 8.190 nan 0.000 0.453 67 T N 2.848 117.275 114.554 -0.212 0.000 2.824 67 T HA 0.532 4.882 4.350 0.000 0.000 0.282 67 T C -0.259 174.422 174.700 -0.032 0.000 0.993 67 T CA -0.361 61.694 62.100 -0.076 0.000 0.967 67 T CB 1.517 70.391 68.868 0.010 0.000 0.960 67 T HN 0.540 nan 8.240 nan 0.000 0.441 68 S N 2.952 118.654 115.700 0.003 0.000 2.462 68 S HA 0.633 5.104 4.470 0.000 0.000 0.294 68 S C -0.507 174.104 174.600 0.017 0.000 1.144 68 S CA -0.666 57.560 58.200 0.044 0.000 1.088 68 S CB 1.199 64.414 63.200 0.025 0.000 1.009 68 S HN 0.708 nan 8.310 nan 0.000 0.484 69 V N 5.422 125.351 119.914 0.026 0.000 2.444 69 V HA 0.536 4.656 4.120 0.000 0.000 0.294 69 V C -0.470 175.621 176.094 -0.005 0.000 1.022 69 V CA -0.614 61.605 62.300 -0.135 0.000 0.850 69 V CB 0.872 32.611 31.823 -0.140 0.000 0.992 69 V HN 0.712 nan 8.190 nan 0.000 0.426 70 L N 3.822 124.992 121.223 -0.087 0.000 2.354 70 L HA 0.626 4.966 4.340 0.000 0.000 0.264 70 L C -0.916 175.997 176.870 0.072 0.000 1.008 70 L CA -0.599 54.257 54.840 0.028 0.000 0.819 70 L CB 2.622 44.641 42.059 -0.066 0.000 1.339 70 L HN 0.577 nan 8.230 nan 0.000 0.420 71 F N 1.812 121.737 119.950 -0.042 0.000 2.334 71 F HA 0.696 5.223 4.527 0.000 0.000 0.367 71 F C 0.141 175.920 175.800 -0.035 0.000 1.115 71 F CA -0.457 57.519 58.000 -0.041 0.000 1.116 71 F CB 0.523 39.518 39.000 -0.008 0.000 1.230 71 F HN 0.710 nan 8.300 nan 0.000 0.484 72 R N 3.307 123.667 120.500 -0.234 0.000 2.725 72 R HA 0.632 4.972 4.340 0.000 0.000 0.277 72 R C 0.424 176.528 176.300 -0.327 0.000 0.987 72 R CA -0.338 55.574 56.100 -0.314 0.000 0.901 72 R CB 0.638 30.846 30.300 -0.155 0.000 1.207 72 R HN 1.074 nan 8.270 nan 0.000 0.463 73 K N -0.203 120.011 120.400 -0.309 0.000 3.213 73 K HA 0.165 4.485 4.320 0.000 0.000 0.266 73 K C 1.131 177.610 176.600 -0.201 0.000 0.911 73 K CA 2.584 58.743 56.287 -0.213 0.000 0.684 73 K CB -3.005 29.425 32.500 -0.116 0.000 1.402 73 K HN 2.846 nan 8.250 nan 0.000 0.465 74 K N -1.243 118.927 120.400 -0.384 0.000 3.071 74 K HA -0.196 4.124 4.320 0.000 0.000 0.265 74 K C 0.166 176.874 176.600 0.181 0.000 1.060 74 K CA 2.257 58.472 56.287 -0.121 0.000 0.767 74 K CB -2.128 30.375 32.500 0.004 0.000 1.241 74 K HN 1.468 nan 8.250 nan 0.000 0.486 75 K N -1.917 118.581 120.400 0.164 0.000 2.533 75 K HA 0.578 4.898 4.320 0.000 0.000 0.272 75 K C -0.788 175.986 176.600 0.291 0.000 0.985 75 K CA -0.379 56.049 56.287 0.236 0.000 0.876 75 K CB 2.196 34.759 32.500 0.105 0.000 1.452 75 K HN 0.304 nan 8.250 nan 0.000 0.439 76 c N 1.448 120.163 118.600 0.193 0.000 2.347 76 c HA 0.269 4.839 4.570 0.000 0.000 0.353 76 c C 0.073 174.105 174.090 -0.098 0.000 1.273 76 c CA -0.313 56.032 56.329 0.028 0.000 1.861 76 c CB -0.294 42.207 42.510 -0.014 0.000 2.420 76 c HN 0.535 nan 8.230 nan 0.000 0.542 77 D N 1.803 122.072 120.400 -0.218 0.000 2.303 77 D HA 0.397 5.037 4.640 0.000 0.000 0.236 77 D C -1.271 174.838 176.300 -0.318 0.000 1.068 77 D CA -0.183 53.723 54.000 -0.157 0.000 0.830 77 D CB 0.540 41.290 40.800 -0.084 0.000 1.109 77 D HN 0.531 nan 8.370 nan 0.000 0.496 78 Y N 1.481 121.786 120.300 0.009 0.000 2.328 78 Y HA 0.523 5.073 4.550 0.000 0.000 0.337 78 Y C 0.477 176.365 175.900 -0.019 0.000 0.966 78 Y CA -0.716 57.383 58.100 -0.003 0.000 1.136 78 Y CB 0.975 39.433 38.460 -0.003 0.000 1.170 78 Y HN 0.411 nan 8.280 nan 0.000 0.470 79 W N 4.361 125.716 121.300 0.091 0.000 2.600 79 W HA 0.792 5.452 4.660 0.000 0.000 0.325 79 W C -1.780 174.753 176.519 0.024 0.000 1.034 79 W CA -1.330 56.038 57.345 0.038 0.000 1.226 79 W CB 0.484 29.938 29.460 -0.009 0.000 1.379 79 W HN 0.568 nan 8.180 nan 0.000 0.466 80 I N 3.010 123.590 120.570 0.017 0.000 2.441 80 I HA 0.743 4.913 4.170 0.000 0.000 0.295 80 I C 0.102 176.211 176.117 -0.013 0.000 0.994 80 I CA -1.540 59.750 61.300 -0.017 0.000 1.144 80 I CB 1.700 39.693 38.000 -0.011 0.000 1.314 80 I HN 0.608 nan 8.210 nan 0.000 0.445 81 R N 2.733 123.188 120.500 -0.074 0.000 2.837 81 R HA 0.811 5.151 4.340 0.000 0.000 0.271 81 R C -1.159 175.096 176.300 -0.075 0.000 0.993 81 R CA -1.003 55.078 56.100 -0.033 0.000 0.931 81 R CB 2.309 32.562 30.300 -0.078 0.000 1.206 81 R HN 0.539 nan 8.270 nan 0.000 0.474 82 T N 1.744 116.345 114.554 0.078 0.000 2.786 82 T HA 0.436 4.786 4.350 0.000 0.000 0.283 82 T C -0.572 174.366 174.700 0.396 0.000 0.992 82 T CA -0.453 61.729 62.100 0.137 0.000 0.954 82 T CB 0.479 69.433 68.868 0.144 0.000 0.934 82 T HN 0.275 nan 8.240 nan 0.000 0.440 83 F N 2.949 122.985 119.950 0.143 0.000 2.385 83 F HA 0.488 5.015 4.527 0.000 0.000 0.360 83 F C 0.721 176.732 175.800 0.352 0.000 1.122 83 F CA -1.276 56.861 58.000 0.228 0.000 1.090 83 F CB 1.428 40.500 39.000 0.120 0.000 1.150 83 F HN 0.323 nan 8.300 nan 0.000 0.472 84 V N 3.101 123.323 119.914 0.513 0.000 2.427 84 V HA 0.525 4.645 4.120 0.000 0.000 0.286 84 V C -2.728 173.638 176.094 0.453 0.000 1.034 84 V CA -2.859 59.690 62.300 0.415 0.000 0.893 84 V CB 1.279 33.253 31.823 0.251 0.000 0.982 84 V HN 0.418 nan 8.190 nan 0.000 0.452 85 P HA 0.223 nan 4.420 nan 0.000 0.264 85 P C 0.453 177.759 177.300 0.012 0.000 1.183 85 P CA 0.986 64.170 63.100 0.139 0.000 0.763 85 P CB 0.493 32.276 31.700 0.138 0.000 0.807 86 G N 1.090 109.800 108.800 -0.151 0.000 2.702 86 G HA2 0.261 4.221 3.960 0.000 0.000 0.254 86 G HA3 0.261 4.221 3.960 0.000 0.000 0.254 86 G C 1.081 175.924 174.900 -0.095 0.000 1.380 86 G CA -0.168 44.873 45.100 -0.098 0.000 1.042 86 G HN 0.410 nan 8.290 nan 0.000 0.557 87 S N -0.709 114.946 115.700 -0.075 0.000 2.372 87 S HA -0.093 4.377 4.470 0.000 0.000 0.227 87 S C 0.885 175.442 174.600 -0.071 0.000 1.044 87 S CA 1.085 59.250 58.200 -0.057 0.000 1.050 87 S CB -0.251 62.920 63.200 -0.048 0.000 0.901 87 S HN 0.465 nan 8.310 nan 0.000 0.447 88 Q N 1.388 121.120 119.800 -0.113 0.000 2.306 88 Q HA 0.523 4.863 4.340 0.000 0.000 0.265 88 Q C -3.011 172.893 176.000 -0.160 0.000 1.022 88 Q CA -2.634 53.103 55.803 -0.110 0.000 0.853 88 Q CB 0.967 29.639 28.738 -0.111 0.000 1.327 88 Q HN 0.120 nan 8.270 nan 0.000 0.449 89 P HA 0.172 nan 4.420 nan 0.000 0.271 89 P C 0.467 177.655 177.300 -0.186 0.000 1.226 89 P CA 0.677 63.760 63.100 -0.029 0.000 0.765 89 P CB 0.503 32.284 31.700 0.135 0.000 0.835 90 G N 1.973 110.417 108.800 -0.593 0.000 2.231 90 G HA2 -0.158 3.802 3.960 0.000 0.000 0.206 90 G HA3 -0.158 3.802 3.960 0.000 0.000 0.206 90 G C -0.059 174.269 174.900 -0.953 0.000 0.996 90 G CA -0.410 43.992 45.100 -1.163 0.000 0.645 90 G HN 0.522 nan 8.290 nan 0.000 0.498 91 E N -0.760 118.909 120.200 -0.886 0.000 2.222 91 E HA 0.790 5.140 4.350 0.000 0.000 0.267 91 E C -0.907 175.088 176.600 -1.008 0.000 0.963 91 E CA -0.740 55.275 56.400 -0.642 0.000 0.837 91 E CB 1.382 30.881 29.700 -0.336 0.000 1.183 91 E HN 0.163 nan 8.360 nan 0.000 0.403 92 F N -0.526 119.376 119.950 -0.079 0.000 2.668 92 F HA 0.373 4.900 4.527 0.000 0.000 0.309 92 F C 0.017 175.808 175.800 -0.016 0.000 1.117 92 F CA -0.856 57.143 58.000 -0.002 0.000 0.951 92 F CB 1.987 41.009 39.000 0.037 0.000 1.323 92 F HN 0.372 nan 8.300 nan 0.000 0.451 93 T N -0.763 113.938 114.554 0.245 0.000 2.930 93 T HA 0.718 5.068 4.350 0.000 0.000 0.290 93 T C -1.384 173.435 174.700 0.197 0.000 1.052 93 T CA -0.849 61.367 62.100 0.192 0.000 1.017 93 T CB 1.805 70.758 68.868 0.142 0.000 1.137 93 T HN 0.581 nan 8.240 nan 0.000 0.511 94 L N 2.327 123.630 121.223 0.135 0.000 2.281 94 L HA 0.626 4.967 4.340 0.000 0.000 0.285 94 L C 0.805 177.736 176.870 0.103 0.000 1.074 94 L CA 0.120 54.968 54.840 0.015 0.000 0.817 94 L CB 0.106 41.908 42.059 -0.429 0.000 1.168 94 L HN 1.024 nan 8.230 nan 0.000 0.434 95 G N 3.318 112.226 108.800 0.180 0.000 2.432 95 G HA2 0.065 4.025 3.960 0.000 0.000 0.239 95 G HA3 0.065 4.025 3.960 0.000 0.000 0.239 95 G C 0.446 175.453 174.900 0.178 0.000 1.291 95 G CA -0.056 45.147 45.100 0.171 0.000 0.863 95 G HN 0.994 nan 8.290 nan 0.000 0.560 96 N N 0.147 118.934 118.700 0.145 0.000 2.716 96 N HA -0.213 4.527 4.740 0.000 0.000 0.250 96 N C 1.254 176.901 175.510 0.228 0.000 1.033 96 N CA 0.806 53.940 53.050 0.139 0.000 0.727 96 N CB -1.009 37.535 38.487 0.094 0.000 0.950 96 N HN 0.628 nan 8.380 nan 0.000 0.541 97 I N -0.461 120.228 120.570 0.200 0.000 2.335 97 I HA -0.290 3.880 4.170 0.000 0.000 0.251 97 I C 2.155 178.423 176.117 0.251 0.000 1.129 97 I CA 2.245 63.676 61.300 0.218 0.000 1.402 97 I CB -0.206 37.852 38.000 0.097 0.000 1.069 97 I HN 0.476 nan 8.210 nan 0.000 0.424 98 K N 0.429 120.920 120.400 0.151 0.000 2.280 98 K HA -0.137 4.183 4.320 0.000 0.000 0.202 98 K C 1.933 178.581 176.600 0.080 0.000 1.047 98 K CA 1.513 57.863 56.287 0.104 0.000 0.942 98 K CB -1.364 31.175 32.500 0.065 0.000 0.739 98 K HN 0.734 nan 8.250 nan 0.000 0.457 99 S N -0.738 114.989 115.700 0.045 0.000 2.561 99 S HA 0.063 4.533 4.470 0.000 0.000 0.225 99 S C 0.310 174.796 174.600 -0.190 0.000 0.977 99 S CA -0.199 57.936 58.200 -0.109 0.000 0.926 99 S CB -0.572 62.493 63.200 -0.224 0.000 0.769 99 S HN 0.507 nan 8.310 nan 0.000 0.533 100 Y N 2.862 123.156 120.300 -0.010 0.000 2.425 100 Y HA 0.500 5.050 4.550 0.000 0.000 0.347 100 Y C -2.539 173.362 175.900 0.002 0.000 0.976 100 Y CA -2.940 55.152 58.100 -0.013 0.000 1.190 100 Y CB -0.031 38.412 38.460 -0.028 0.000 1.136 100 Y HN 0.092 nan 8.280 nan 0.000 0.517 101 P HA 0.055 nan 4.420 nan 0.000 0.261 101 P C 0.925 178.278 177.300 0.088 0.000 1.183 101 P CA 1.429 64.572 63.100 0.071 0.000 0.761 101 P CB 0.599 32.322 31.700 0.039 0.000 0.785 102 G N 2.251 111.098 108.800 0.078 0.000 2.234 102 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 102 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 102 G C -0.086 174.870 174.900 0.094 0.000 0.987 102 G CA -0.197 44.950 45.100 0.079 0.000 0.625 102 G HN 0.564 nan 8.290 nan 0.000 0.532 103 L N 2.635 123.925 121.223 0.111 0.000 2.283 103 L HA 0.640 4.980 4.340 0.000 0.000 0.287 103 L C 1.722 178.654 176.870 0.104 0.000 1.073 103 L CA 1.161 56.067 54.840 0.109 0.000 0.822 103 L CB 1.181 43.297 42.059 0.095 0.000 1.186 103 L HN 0.342 nan 8.230 nan 0.000 0.436 104 T N -1.063 113.550 114.554 0.098 0.000 2.990 104 T HA 0.254 4.604 4.350 0.000 0.000 0.249 104 T C 0.525 175.279 174.700 0.090 0.000 1.039 104 T CA 0.407 62.558 62.100 0.086 0.000 1.036 104 T CB -0.012 68.898 68.868 0.070 0.000 0.994 104 T HN 0.581 nan 8.240 nan 0.000 0.489 105 S N -0.331 115.434 115.700 0.108 0.000 2.541 105 S HA 0.704 5.174 4.470 0.000 0.000 0.271 105 S C -1.873 172.831 174.600 0.172 0.000 1.133 105 S CA -0.892 57.376 58.200 0.113 0.000 0.876 105 S CB 2.261 65.506 63.200 0.074 0.000 1.105 105 S HN 0.358 nan 8.310 nan 0.000 0.470 106 Y N 1.234 121.537 120.300 0.004 0.000 2.436 106 Y HA 0.696 5.246 4.550 0.000 0.000 0.327 106 Y C -2.009 173.888 175.900 -0.006 0.000 1.138 106 Y CA -0.798 57.294 58.100 -0.015 0.000 1.042 106 Y CB 1.618 40.043 38.460 -0.058 0.000 1.302 106 Y HN 1.010 nan 8.280 nan 0.000 0.439 107 L N 5.848 126.950 121.223 -0.201 0.000 2.445 107 L HA 0.898 5.238 4.340 0.000 0.000 0.262 107 L C -1.968 174.803 176.870 -0.166 0.000 0.974 107 L CA -0.756 54.038 54.840 -0.075 0.000 0.822 107 L CB 2.299 44.340 42.059 -0.030 0.000 1.339 107 L HN 0.399 nan 8.230 nan 0.000 0.409 108 V N 3.914 123.789 119.914 -0.065 0.000 2.656 108 V HA 0.731 4.851 4.120 0.000 0.000 0.307 108 V C -0.811 175.225 176.094 -0.096 0.000 1.051 108 V CA -0.655 61.557 62.300 -0.146 0.000 0.893 108 V CB 1.971 33.728 31.823 -0.111 0.000 0.999 108 V HN 0.799 nan 8.190 nan 0.000 0.426 109 R N 3.251 123.649 120.500 -0.171 0.000 2.518 109 R HA 0.575 4.915 4.340 0.000 0.000 0.296 109 R C -1.657 174.511 176.300 -0.219 0.000 1.080 109 R CA -0.401 55.612 56.100 -0.144 0.000 0.922 109 R CB 1.819 32.097 30.300 -0.037 0.000 1.184 109 R HN 0.495 nan 8.270 nan 0.000 0.445 110 V N 6.257 125.980 119.914 -0.319 0.000 2.403 110 V HA -0.006 4.114 4.120 0.000 0.000 0.265 110 V C 1.274 177.207 176.094 -0.268 0.000 1.034 110 V CA 0.074 62.153 62.300 -0.369 0.000 1.036 110 V CB 0.895 32.331 31.823 -0.646 0.000 1.032 110 V HN 0.757 nan 8.190 nan 0.000 0.478 111 V N 3.806 123.588 119.914 -0.220 0.000 2.323 111 V HA -0.008 4.112 4.120 0.000 0.000 0.244 111 V C 1.035 176.993 176.094 -0.226 0.000 1.041 111 V CA 1.615 63.772 62.300 -0.238 0.000 1.025 111 V CB 0.238 31.868 31.823 -0.321 0.000 0.656 111 V HN 0.797 nan 8.190 nan 0.000 0.451 112 S N -2.062 113.526 115.700 -0.188 0.000 2.537 112 S HA 0.621 5.091 4.470 0.000 0.000 0.270 112 S C -0.813 173.741 174.600 -0.077 0.000 1.142 112 S CA -0.067 58.057 58.200 -0.125 0.000 0.870 112 S CB 2.056 65.173 63.200 -0.138 0.000 1.112 112 S HN 0.425 nan 8.310 nan 0.000 0.466 113 T N 1.603 116.090 114.554 -0.112 0.000 2.827 113 T HA 0.420 4.771 4.350 0.000 0.000 0.328 113 T C -1.312 173.166 174.700 -0.372 0.000 1.598 113 T CA -0.473 61.501 62.100 -0.209 0.000 1.043 113 T CB 0.817 69.552 68.868 -0.222 0.000 1.447 113 T HN 0.720 nan 8.240 nan 0.000 0.491 114 N N 1.262 119.720 118.700 -0.404 0.000 2.194 114 N HA 0.170 4.911 4.740 0.000 0.000 0.231 114 N C 0.575 176.079 175.510 -0.011 0.000 1.247 114 N CA -0.079 52.836 53.050 -0.224 0.000 0.884 114 N CB -0.452 37.881 38.487 -0.257 0.000 1.146 114 N HN 0.726 nan 8.380 nan 0.000 0.516 115 Y N -0.083 120.319 120.300 0.170 0.000 3.062 115 Y HA -0.423 4.127 4.550 0.000 0.000 0.481 115 Y C 1.323 177.264 175.900 0.069 0.000 1.129 115 Y CA 1.991 60.235 58.100 0.240 0.000 2.748 115 Y CB -1.914 36.625 38.460 0.132 0.000 0.834 115 Y HN 0.533 nan 8.280 nan 0.000 0.534 116 N N -0.462 118.319 118.700 0.135 0.000 2.254 116 N HA 0.138 4.878 4.740 0.000 0.000 0.190 116 N C 1.019 176.516 175.510 -0.021 0.000 1.107 116 N CA 1.217 54.267 53.050 0.001 0.000 0.869 116 N CB 0.162 38.663 38.487 0.024 0.000 0.983 116 N HN 0.707 nan 8.380 nan 0.000 0.487 117 Q N -0.853 118.972 119.800 0.042 0.000 2.546 117 Q HA 0.179 4.519 4.340 0.000 0.000 0.203 117 Q C -0.297 175.911 176.000 0.347 0.000 0.740 117 Q CA 0.023 55.906 55.803 0.134 0.000 0.879 117 Q CB 0.621 29.463 28.738 0.173 0.000 1.265 117 Q HN 0.575 nan 8.270 nan 0.000 0.585 118 H N -1.399 117.872 119.070 0.335 0.000 2.928 118 H HA 0.872 5.428 4.556 0.000 0.000 0.371 118 H C -1.625 173.795 175.328 0.154 0.000 1.186 118 H CA -1.021 55.217 56.048 0.317 0.000 1.134 118 H CB 2.086 31.943 29.762 0.158 0.000 1.824 118 H HN 0.194 nan 8.280 nan 0.000 0.554 119 A N 2.041 124.928 122.820 0.111 0.000 2.606 119 A HA 0.581 4.901 4.320 0.000 0.000 0.293 119 A C -1.350 176.179 177.584 -0.093 0.000 1.082 119 A CA -0.905 51.087 52.037 -0.074 0.000 0.685 119 A CB 2.353 21.132 19.000 -0.368 0.000 1.284 119 A HN 0.697 nan 8.150 nan 0.000 0.408 120 M N 1.810 121.352 119.600 -0.096 0.000 2.197 120 M HA 0.544 5.024 4.480 0.000 0.000 0.301 120 M C -1.721 174.478 176.300 -0.169 0.000 0.987 120 M CA -0.502 54.736 55.300 -0.102 0.000 0.921 120 M CB 1.962 34.540 32.600 -0.036 0.000 1.569 120 M HN 0.479 nan 8.290 nan 0.000 0.431 121 V N 4.387 124.158 119.914 -0.237 0.000 2.588 121 V HA 0.495 4.615 4.120 0.000 0.000 0.304 121 V C -1.100 174.822 176.094 -0.288 0.000 1.042 121 V CA -0.751 61.350 62.300 -0.332 0.000 0.877 121 V CB 1.912 33.439 31.823 -0.493 0.000 0.996 121 V HN 0.732 nan 8.190 nan 0.000 0.425 122 F N 5.151 124.833 119.950 -0.447 0.000 2.421 122 F HA 0.803 5.330 4.527 0.000 0.000 0.337 122 F C -1.170 174.309 175.800 -0.534 0.000 1.105 122 F CA -0.601 57.233 58.000 -0.277 0.000 1.049 122 F CB 1.112 40.073 39.000 -0.065 0.000 1.139 122 F HN 0.361 nan 8.300 nan 0.000 0.479 123 F N 5.202 124.763 119.950 -0.649 0.000 2.518 123 F HA 0.456 4.983 4.527 0.000 0.000 0.323 123 F C -0.541 174.658 175.800 -1.001 0.000 1.129 123 F CA -0.878 56.713 58.000 -0.681 0.000 0.920 123 F CB 2.000 40.755 39.000 -0.407 0.000 1.160 123 F HN 0.356 nan 8.300 nan 0.000 0.440 124 K N 4.319 124.349 120.400 -0.617 0.000 2.443 124 K HA 0.662 4.982 4.320 0.000 0.000 0.252 124 K C -1.434 174.982 176.600 -0.306 0.000 0.933 124 K CA -0.713 55.334 56.287 -0.400 0.000 0.792 124 K CB 2.058 34.444 32.500 -0.191 0.000 1.185 124 K HN 0.804 nan 8.250 nan 0.000 0.425 125 K N 0.530 120.849 120.400 -0.136 0.000 2.509 125 K HA 0.547 4.867 4.320 0.000 0.000 0.266 125 K C -1.573 175.098 176.600 0.118 0.000 0.987 125 K CA -1.032 55.236 56.287 -0.033 0.000 0.868 125 K CB 2.158 34.650 32.500 -0.014 0.000 1.421 125 K HN 0.189 nan 8.250 nan 0.000 0.444 126 V N 1.966 121.959 119.914 0.132 0.000 2.409 126 V HA 0.433 4.553 4.120 0.000 0.000 0.290 126 V C -1.192 175.001 176.094 0.164 0.000 1.017 126 V CA -0.497 61.889 62.300 0.143 0.000 0.841 126 V CB 1.242 33.114 31.823 0.082 0.000 1.003 126 V HN 0.908 nan 8.190 nan 0.000 0.426 127 S N 3.972 119.810 115.700 0.230 0.000 2.557 127 S HA 0.638 5.108 4.470 0.000 0.000 0.291 127 S C -0.396 174.322 174.600 0.197 0.000 1.116 127 S CA -0.653 57.657 58.200 0.184 0.000 0.992 127 S CB 2.016 65.298 63.200 0.137 0.000 1.028 127 S HN 0.569 nan 8.310 nan 0.000 0.484 128 Q N 1.627 121.502 119.800 0.125 0.000 2.487 128 Q HA -0.231 4.109 4.340 0.000 0.000 0.279 128 Q C 0.102 176.151 176.000 0.082 0.000 1.228 128 Q CA 1.174 57.037 55.803 0.101 0.000 0.873 128 Q CB -2.877 25.932 28.738 0.118 0.000 1.260 128 Q HN 1.144 nan 8.270 nan 0.000 0.471 129 N N -1.448 117.295 118.700 0.072 0.000 2.713 129 N HA -0.259 4.481 4.740 0.000 0.000 0.251 129 N C -0.388 175.131 175.510 0.014 0.000 1.117 129 N CA 1.498 54.573 53.050 0.041 0.000 0.770 129 N CB -0.398 38.105 38.487 0.026 0.000 1.137 129 N HN 0.433 nan 8.380 nan 0.000 0.566 130 R N 0.868 121.381 120.500 0.021 0.000 2.474 130 R HA 0.342 4.682 4.340 0.000 0.000 0.295 130 R C -0.248 175.949 176.300 -0.171 0.000 0.980 130 R CA -0.612 55.410 56.100 -0.130 0.000 0.934 130 R CB 1.350 31.503 30.300 -0.245 0.000 1.101 130 R HN 0.187 nan 8.270 nan 0.000 0.469 131 E N 2.536 122.592 120.200 -0.239 0.000 2.130 131 E HA 0.167 4.517 4.350 0.000 0.000 0.284 131 E C -1.284 175.183 176.600 -0.221 0.000 1.018 131 E CA -0.279 56.042 56.400 -0.130 0.000 0.817 131 E CB 0.576 30.238 29.700 -0.063 0.000 1.078 131 E HN 0.357 nan 8.360 nan 0.000 0.396 132 Y N 3.705 124.036 120.300 0.053 0.000 2.509 132 Y HA 0.530 5.080 4.550 0.000 0.000 0.341 132 Y C -0.300 175.664 175.900 0.106 0.000 1.038 132 Y CA -0.899 57.236 58.100 0.058 0.000 1.089 132 Y CB 1.291 39.739 38.460 -0.019 0.000 1.241 132 Y HN 0.453 nan 8.280 nan 0.000 0.468 133 F N -0.025 119.943 119.950 0.031 0.000 2.668 133 F HA 0.827 5.354 4.527 0.000 0.000 0.309 133 F C -1.627 174.117 175.800 -0.094 0.000 1.117 133 F CA -1.373 56.535 58.000 -0.153 0.000 0.951 133 F CB 1.972 40.878 39.000 -0.157 0.000 1.323 133 F HN 0.454 nan 8.300 nan 0.000 0.451 134 K N 1.674 122.023 120.400 -0.085 0.000 2.607 134 K HA 0.764 5.084 4.320 0.000 0.000 0.287 134 K C -2.432 174.279 176.600 0.185 0.000 0.996 134 K CA -0.883 55.385 56.287 -0.033 0.000 0.876 134 K CB 2.443 34.934 32.500 -0.015 0.000 1.496 134 K HN 0.784 nan 8.250 nan 0.000 0.415 135 I N 1.441 122.159 120.570 0.247 0.000 2.498 135 I HA 0.295 4.465 4.170 0.000 0.000 0.290 135 I C -0.603 175.740 176.117 0.376 0.000 1.032 135 I CA -0.525 60.991 61.300 0.360 0.000 1.073 135 I CB 2.388 40.638 38.000 0.418 0.000 1.251 135 I HN 0.759 nan 8.210 nan 0.000 0.426 136 T N 4.210 118.899 114.554 0.225 0.000 2.824 136 T HA 0.574 4.924 4.350 0.000 0.000 0.280 136 T C -0.527 174.043 174.700 -0.216 0.000 0.995 136 T CA -0.744 61.358 62.100 0.003 0.000 1.009 136 T CB 1.672 70.476 68.868 -0.108 0.000 0.955 136 T HN 0.484 nan 8.240 nan 0.000 0.452 137 L N 4.179 125.170 121.223 -0.385 0.000 2.262 137 L HA 0.427 4.767 4.340 0.000 0.000 0.288 137 L C -1.310 175.443 176.870 -0.195 0.000 1.035 137 L CA -0.847 53.707 54.840 -0.477 0.000 0.820 137 L CB 0.202 41.615 42.059 -1.077 0.000 1.204 137 L HN 0.723 nan 8.230 nan 0.000 0.424 138 Y N 2.760 122.968 120.300 -0.154 0.000 2.352 138 Y HA 0.634 5.184 4.550 0.000 0.000 0.326 138 Y C 0.808 176.800 175.900 0.153 0.000 1.166 138 Y CA -1.276 56.756 58.100 -0.113 0.000 1.182 138 Y CB 2.048 40.149 38.460 -0.597 0.000 1.216 138 Y HN 0.557 nan 8.280 nan 0.000 0.474 139 G N 1.914 111.045 108.800 0.551 0.000 2.617 139 G HA2 0.445 4.405 3.960 0.000 0.000 0.306 139 G HA3 0.445 4.405 3.960 0.000 0.000 0.306 139 G C 0.182 175.371 174.900 0.481 0.000 1.360 139 G CA -0.726 44.675 45.100 0.502 0.000 0.983 139 G HN 0.532 nan 8.290 nan 0.000 0.496 140 R N 0.026 120.687 120.500 0.268 0.000 2.115 140 R HA 0.072 4.412 4.340 0.000 0.000 0.230 140 R C 1.835 178.211 176.300 0.127 0.000 1.111 140 R CA 1.579 57.624 56.100 -0.092 0.000 0.976 140 R CB -0.126 30.050 30.300 -0.206 0.000 0.870 140 R HN 0.694 nan 8.270 nan 0.000 0.445 141 T N -3.495 111.189 114.554 0.217 0.000 2.938 141 T HA 0.333 4.683 4.350 0.000 0.000 0.285 141 T C 0.640 175.434 174.700 0.156 0.000 1.028 141 T CA -0.887 61.326 62.100 0.190 0.000 1.005 141 T CB 1.633 70.545 68.868 0.075 0.000 1.157 141 T HN -0.110 nan 8.240 nan 0.000 0.550 142 K N -0.099 120.203 120.400 -0.163 0.000 2.486 142 K HA 0.151 4.471 4.320 0.000 0.000 0.194 142 K C 0.267 176.820 176.600 -0.077 0.000 1.033 142 K CA 0.685 56.804 56.287 -0.280 0.000 1.004 142 K CB 0.147 32.386 32.500 -0.434 0.000 0.798 142 K HN 0.593 nan 8.250 nan 0.000 0.495 143 E N -0.130 120.061 120.200 -0.015 0.000 2.369 143 E HA 0.553 4.903 4.350 0.000 0.000 0.270 143 E C -1.382 175.242 176.600 0.040 0.000 0.909 143 E CA -0.691 55.714 56.400 0.008 0.000 0.775 143 E CB 2.338 32.029 29.700 -0.014 0.000 1.270 143 E HN -0.112 nan 8.360 nan 0.000 0.445 144 L N 1.257 122.499 121.223 0.031 0.000 2.549 144 L HA 0.444 4.784 4.340 0.000 0.000 0.259 144 L C 0.249 177.120 176.870 0.002 0.000 0.934 144 L CA -0.668 54.193 54.840 0.034 0.000 0.865 144 L CB 1.917 44.010 42.059 0.057 0.000 1.352 144 L HN 0.819 nan 8.230 nan 0.000 0.410 145 T N -0.009 114.544 114.554 -0.002 0.000 2.779 145 T HA 0.064 4.414 4.350 0.000 0.000 0.348 145 T C 1.250 175.929 174.700 -0.034 0.000 1.090 145 T CA 0.912 63.001 62.100 -0.018 0.000 1.111 145 T CB 0.066 nan 68.868 nan 0.000 1.026 145 T HN 0.712 nan 8.240 nan 0.000 0.547 146 S N 1.360 117.035 115.700 -0.042 0.000 2.368 146 S HA 0.005 4.475 4.470 0.000 0.000 0.225 146 S C 2.693 177.281 174.600 -0.020 0.000 1.030 146 S CA 1.714 59.883 58.200 -0.052 0.000 0.999 146 S CB -0.681 62.492 63.200 -0.044 0.000 0.844 146 S HN 0.963 nan 8.310 nan 0.000 0.459 147 E N 1.528 121.721 120.200 -0.012 0.000 2.031 147 E HA -0.063 4.287 4.350 0.000 0.000 0.193 147 E C 1.970 178.570 176.600 0.001 0.000 0.994 147 E CA 1.433 57.833 56.400 -0.001 0.000 0.800 147 E CB -1.069 28.629 29.700 -0.003 0.000 0.752 147 E HN 0.503 nan 8.360 nan 0.000 0.447 148 L N 0.096 121.300 121.223 -0.031 0.000 1.994 148 L HA -0.112 4.228 4.340 0.000 0.000 0.208 148 L C 3.330 180.234 176.870 0.058 0.000 1.071 148 L CA 2.483 57.283 54.840 -0.067 0.000 0.745 148 L CB -0.460 41.507 42.059 -0.153 0.000 0.892 148 L HN 0.484 nan 8.230 nan 0.000 0.431 149 K N 0.152 120.597 120.400 0.076 0.000 2.281 149 K HA -0.187 4.133 4.320 0.000 0.000 0.203 149 K C 1.958 178.728 176.600 0.284 0.000 1.046 149 K CA 1.869 58.276 56.287 0.199 0.000 0.938 149 K CB -1.528 30.951 32.500 -0.035 0.000 0.737 149 K HN 0.604 nan 8.250 nan 0.000 0.458 150 E N 0.874 121.166 120.200 0.153 0.000 2.122 150 E HA -0.108 4.242 4.350 0.000 0.000 0.190 150 E C 1.894 178.594 176.600 0.166 0.000 0.977 150 E CA 0.940 57.426 56.400 0.142 0.000 0.820 150 E CB -0.801 28.940 29.700 0.068 0.000 0.770 150 E HN 0.849 nan 8.360 nan 0.000 0.462 151 N N -1.277 117.514 118.700 0.152 0.000 2.036 151 N HA -0.181 4.559 4.740 0.000 0.000 0.195 151 N C 1.854 177.511 175.510 0.245 0.000 1.037 151 N CA 1.713 54.850 53.050 0.146 0.000 0.855 151 N CB -0.315 38.225 38.487 0.089 0.000 1.033 151 N HN 0.460 nan 8.380 nan 0.000 0.423 152 F N 1.494 121.534 119.950 0.151 0.000 2.046 152 F HA -0.162 4.365 4.527 0.000 0.000 0.297 152 F C 2.169 178.104 175.800 0.226 0.000 1.123 152 F CA 1.451 59.579 58.000 0.214 0.000 1.199 152 F CB -0.266 38.854 39.000 0.199 0.000 0.972 152 F HN 0.047 nan 8.300 nan 0.000 0.474 153 I N 0.326 120.991 120.570 0.158 0.000 2.163 153 I HA -0.321 3.849 4.170 0.000 0.000 0.243 153 I C 2.734 178.846 176.117 -0.008 0.000 1.085 153 I CA 1.611 62.926 61.300 0.025 0.000 1.347 153 I CB -0.635 37.479 38.000 0.189 0.000 1.044 153 I HN 0.176 nan 8.210 nan 0.000 0.408 154 R N 0.772 121.314 120.500 0.070 0.000 2.073 154 R HA -0.237 4.103 4.340 0.000 0.000 0.234 154 R C 2.486 178.817 176.300 0.051 0.000 1.134 154 R CA 1.885 58.019 56.100 0.057 0.000 0.952 154 R CB -0.516 29.832 30.300 0.081 0.000 0.850 154 R HN 0.245 nan 8.270 nan 0.000 0.433 155 F N 1.561 121.476 119.950 -0.059 0.000 2.102 155 F HA -0.151 4.377 4.527 0.000 0.000 0.298 155 F C 2.321 178.053 175.800 -0.113 0.000 1.105 155 F CA 1.837 59.793 58.000 -0.074 0.000 1.239 155 F CB -0.634 38.337 39.000 -0.048 0.000 0.991 155 F HN -0.028 nan 8.300 nan 0.000 0.474 156 S N 0.252 115.733 115.700 -0.365 0.000 2.370 156 S HA -0.222 4.249 4.470 0.000 0.000 0.226 156 S C 1.952 176.387 174.600 -0.275 0.000 1.033 156 S CA 1.643 59.585 58.200 -0.430 0.000 1.011 156 S CB -0.333 62.561 63.200 -0.510 0.000 0.852 156 S HN 0.407 nan 8.310 nan 0.000 0.457 157 K N 1.170 121.460 120.400 -0.184 0.000 2.217 157 K HA 0.003 4.323 4.320 0.000 0.000 0.202 157 K C 2.420 178.944 176.600 -0.128 0.000 1.051 157 K CA 1.176 57.398 56.287 -0.109 0.000 0.952 157 K CB -0.200 32.267 32.500 -0.054 0.000 0.736 157 K HN 0.444 nan 8.250 nan 0.000 0.453 158 S N 0.913 116.507 115.700 -0.176 0.000 2.474 158 S HA -0.054 4.416 4.470 0.000 0.000 0.235 158 S C 1.580 176.036 174.600 -0.240 0.000 0.997 158 S CA 0.716 58.813 58.200 -0.171 0.000 0.949 158 S CB -0.216 62.908 63.200 -0.128 0.000 0.766 158 S HN 0.228 nan 8.310 nan 0.000 0.517 159 L N 0.648 121.681 121.223 -0.316 0.000 2.653 159 L HA 0.393 4.733 4.340 0.000 0.000 0.231 159 L C 1.728 178.516 176.870 -0.137 0.000 1.153 159 L CA 0.293 54.956 54.840 -0.295 0.000 0.933 159 L CB -0.315 41.521 42.059 -0.372 0.000 1.175 159 L HN 0.594 nan 8.230 nan 0.000 0.473 160 G N 0.337 109.087 108.800 -0.084 0.000 2.176 160 G HA2 -0.234 3.726 3.960 0.000 0.000 0.232 160 G HA3 -0.234 3.726 3.960 0.000 0.000 0.232 160 G C 0.103 175.018 174.900 0.025 0.000 0.986 160 G CA -0.459 44.628 45.100 -0.022 0.000 0.643 160 G HN 0.190 nan 8.290 nan 0.000 0.522 161 L N 2.862 124.099 121.223 0.023 0.000 2.276 161 L HA 0.458 4.799 4.340 0.000 0.000 0.286 161 L C -1.367 175.511 176.870 0.013 0.000 1.061 161 L CA -2.066 52.778 54.840 0.006 0.000 0.807 161 L CB 1.258 43.295 42.059 -0.035 0.000 1.177 161 L HN 0.011 nan 8.230 nan 0.000 0.429 162 P HA 0.085 nan 4.420 nan 0.000 0.278 162 P C 0.164 177.508 177.300 0.073 0.000 1.258 162 P CA -0.472 62.672 63.100 0.073 0.000 0.811 162 P CB 1.310 33.073 31.700 0.106 0.000 1.063 163 E N 1.645 121.875 120.200 0.051 0.000 2.171 163 E HA -0.258 4.092 4.350 0.000 0.000 0.197 163 E C 1.513 178.133 176.600 0.034 0.000 0.997 163 E CA 2.265 58.698 56.400 0.054 0.000 0.810 163 E CB -0.845 28.890 29.700 0.058 0.000 0.738 163 E HN 0.581 nan 8.360 nan 0.000 0.467 164 N N -1.467 117.228 118.700 -0.008 0.000 2.520 164 N HA -0.159 4.581 4.740 0.000 0.000 0.185 164 N C 1.100 176.468 175.510 -0.236 0.000 1.068 164 N CA 1.090 54.073 53.050 -0.111 0.000 0.911 164 N CB -0.037 38.353 38.487 -0.161 0.000 0.961 164 N HN 0.194 nan 8.380 nan 0.000 0.446 165 H N -0.501 118.555 119.070 -0.024 0.000 2.542 165 H HA 0.353 4.909 4.556 0.000 0.000 0.283 165 H C -0.254 175.032 175.328 -0.070 0.000 1.059 165 H CA -0.195 55.819 56.048 -0.056 0.000 1.162 165 H CB 0.681 30.391 29.762 -0.087 0.000 1.539 165 H HN 0.254 nan 8.280 nan 0.000 0.543 166 I N 1.379 121.965 120.570 0.027 0.000 2.433 166 I HA 0.295 4.465 4.170 0.000 0.000 0.292 166 I C -0.399 175.694 176.117 -0.041 0.000 1.001 166 I CA -0.734 60.554 61.300 -0.020 0.000 1.119 166 I CB 2.448 40.443 38.000 -0.009 0.000 1.289 166 I HN -0.279 nan 8.210 nan 0.000 0.438 167 V N 5.881 125.701 119.914 -0.155 0.000 2.962 167 V HA 0.456 4.577 4.120 0.000 0.000 0.313 167 V C -1.115 174.690 176.094 -0.482 0.000 1.099 167 V CA -0.673 61.538 62.300 -0.149 0.000 0.971 167 V CB 2.471 34.279 31.823 -0.024 0.000 1.028 167 V HN 0.408 nan 8.190 nan 0.000 0.430 168 F N 2.879 122.891 119.950 0.103 0.000 2.443 168 F HA 0.490 5.018 4.527 0.000 0.000 0.369 168 F C -2.231 173.598 175.800 0.050 0.000 1.090 168 F CA -2.016 56.021 58.000 0.062 0.000 1.129 168 F CB 1.306 40.339 39.000 0.055 0.000 1.367 168 F HN 0.278 nan 8.300 nan 0.000 0.465 169 P HA -0.047 nan 4.420 nan 0.000 0.264 169 P C -0.475 176.895 177.300 0.116 0.000 1.179 169 P CA -0.093 63.077 63.100 0.115 0.000 0.763 169 P CB 0.521 32.278 31.700 0.095 0.000 0.806 170 V N 2.274 122.250 119.914 0.103 0.000 2.508 170 V HA 0.336 4.456 4.120 0.000 0.000 0.281 170 V C -2.325 173.804 176.094 0.060 0.000 1.041 170 V CA -2.167 60.179 62.300 0.077 0.000 1.016 170 V CB 0.122 31.987 31.823 0.070 0.000 0.984 170 V HN 0.396 nan 8.190 nan 0.000 0.478 171 P HA 0.439 nan 4.420 nan 0.000 0.269 171 P C -0.227 177.075 177.300 0.003 0.000 1.217 171 P CA 0.046 63.135 63.100 -0.017 0.000 0.783 171 P CB 0.438 32.098 31.700 -0.067 0.000 0.898 172 I N -2.927 117.637 120.570 -0.009 0.000 3.149 172 I HA 0.454 4.624 4.170 0.000 0.000 0.310 172 I C -0.616 175.477 176.117 -0.039 0.000 1.343 172 I CA -0.742 60.562 61.300 0.006 0.000 0.955 172 I CB 2.432 40.475 38.000 0.072 0.000 1.309 172 I HN 0.029 nan 8.210 nan 0.000 0.478 173 D N 0.646 121.008 120.400 -0.063 0.000 2.423 173 D HA 0.094 4.734 4.640 0.000 0.000 0.212 173 D C 0.080 176.303 176.300 -0.128 0.000 1.060 173 D CA 0.612 54.562 54.000 -0.084 0.000 0.872 173 D CB 0.482 41.237 40.800 -0.075 0.000 1.012 173 D HN 0.528 nan 8.370 nan 0.000 0.503 174 Q N -0.419 119.231 119.800 -0.251 0.000 2.394 174 Q HA 0.180 4.520 4.340 0.000 0.000 0.248 174 Q C 1.223 177.061 176.000 -0.269 0.000 0.992 174 Q CA -0.047 55.508 55.803 -0.412 0.000 0.888 174 Q CB 0.962 29.067 28.738 -1.056 0.000 1.257 174 Q HN 0.123 nan 8.270 nan 0.000 0.462 175 c N -0.384 118.099 118.600 -0.195 0.000 5.885 175 c HA -0.301 4.269 4.570 0.000 0.000 0.328 175 c C 1.699 175.788 174.090 -0.001 0.000 2.433 175 c CA 1.221 57.503 56.329 -0.080 0.000 2.197 175 c CB -2.416 40.042 42.510 -0.085 0.000 3.236 175 c HN 1.006 nan 8.230 nan 0.000 0.260 176 I N -0.418 120.178 120.570 0.044 0.000 3.646 176 I HA 0.272 4.442 4.170 0.000 0.000 0.301 176 I C 0.160 176.410 176.117 0.221 0.000 1.276 176 I CA 0.909 62.298 61.300 0.149 0.000 1.254 176 I CB -0.387 37.770 38.000 0.262 0.000 1.020 176 I HN 0.360 nan 8.210 nan 0.000 0.473 177 D N 0.000 120.474 120.400 0.124 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.075 54.000 0.125 0.000 0.868 177 D CB 0.000 40.843 40.800 0.071 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683