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 2f4g_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 0.000 176.615 176.600 0.025 0.000 0.988 1 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 1 K CB 0.000 32.408 32.500 -0.152 0.000 1.064 2 V N 4.416 124.329 119.914 -0.002 0.000 2.334 2 V HA 0.442 4.417 4.120 -0.241 0.000 0.281 2 V C -0.329 175.800 176.094 0.059 0.000 1.016 2 V CA -0.662 61.701 62.300 0.104 0.000 0.832 2 V CB 0.454 32.338 31.823 0.101 0.000 0.999 2 V HN 0.559 nan 8.190 nan 0.000 0.439 3 F N 2.406 122.368 119.950 0.020 0.000 2.406 3 F HA 0.589 4.993 4.527 -0.205 0.000 0.327 3 F C 1.330 177.039 175.800 -0.151 0.000 1.153 3 F CA 0.582 58.517 58.000 -0.108 0.000 1.218 3 F CB 0.784 39.631 39.000 -0.255 0.000 1.215 3 F HN 0.552 nan 8.300 nan 0.000 0.570 4 G N 1.047 109.853 108.800 0.010 0.000 2.504 4 G HA2 0.245 4.060 3.960 -0.241 0.000 0.288 4 G HA3 0.245 4.060 3.960 -0.241 0.000 0.288 4 G C 0.725 175.461 174.900 -0.274 0.000 1.182 4 G CA -0.618 44.454 45.100 -0.047 0.000 0.894 4 G HN 0.763 nan 8.290 nan 0.000 0.521 5 R N -0.254 120.129 120.500 -0.196 0.000 2.083 5 R HA -0.127 4.069 4.340 -0.241 0.000 0.237 5 R C 2.146 178.384 176.300 -0.103 0.000 1.137 5 R CA 2.180 58.162 56.100 -0.196 0.000 0.951 5 R CB -0.602 29.831 30.300 0.222 0.000 0.851 5 R HN 0.514 nan 8.270 nan 0.000 0.434 6 c N 0.437 119.026 118.600 -0.019 0.000 2.467 6 c HA 0.040 4.465 4.570 -0.241 0.000 0.279 6 c C 2.463 176.553 174.090 0.001 0.000 1.347 6 c CA 0.385 56.718 56.329 0.006 0.000 1.748 6 c CB -0.585 41.939 42.510 0.023 0.000 1.977 6 c HN 0.646 nan 8.230 nan 0.000 0.501 7 E N 0.745 120.951 120.200 0.011 0.000 2.058 7 E HA -0.266 3.939 4.350 -0.241 0.000 0.194 7 E C 2.017 178.689 176.600 0.119 0.000 0.997 7 E CA 1.288 57.738 56.400 0.084 0.000 0.801 7 E CB -0.158 29.611 29.700 0.116 0.000 0.746 7 E HN 0.498 nan 8.360 nan 0.000 0.450 8 L N 0.626 121.836 121.223 -0.023 0.000 2.072 8 L HA -0.024 4.172 4.340 -0.241 0.000 0.205 8 L C 2.264 179.016 176.870 -0.198 0.000 1.079 8 L CA 2.021 56.679 54.840 -0.303 0.000 0.752 8 L CB -0.725 40.950 42.059 -0.639 0.000 0.906 8 L HN 0.171 nan 8.230 nan 0.000 0.436 9 A N -0.322 122.433 122.820 -0.109 0.000 1.917 9 A HA -0.220 3.955 4.320 -0.241 0.000 0.219 9 A C 2.444 180.017 177.584 -0.018 0.000 1.182 9 A CA 2.175 54.194 52.037 -0.031 0.000 0.633 9 A CB -1.234 17.782 19.000 0.028 0.000 0.819 9 A HN 0.573 nan 8.150 nan 0.000 0.448 10 A N -0.479 122.339 122.820 -0.003 0.000 1.930 10 A HA 0.226 4.401 4.320 -0.241 0.000 0.217 10 A C 2.497 180.093 177.584 0.021 0.000 1.175 10 A CA 1.941 53.986 52.037 0.013 0.000 0.627 10 A CB -0.950 18.065 19.000 0.025 0.000 0.815 10 A HN 1.072 nan 8.150 nan 0.000 0.443 11 A N -0.449 122.390 122.820 0.031 0.000 1.902 11 A HA -0.109 4.067 4.320 -0.241 0.000 0.217 11 A C 2.238 179.886 177.584 0.108 0.000 1.181 11 A CA 1.792 53.885 52.037 0.092 0.000 0.623 11 A CB -0.525 18.511 19.000 0.061 0.000 0.818 11 A HN 0.522 nan 8.150 nan 0.000 0.443 12 M N -1.060 118.507 119.600 -0.055 0.000 2.229 12 M HA -0.092 4.243 4.480 -0.241 0.000 0.264 12 M C 2.201 178.460 176.300 -0.069 0.000 1.063 12 M CA 1.237 56.468 55.300 -0.113 0.000 1.114 12 M CB -0.145 32.340 32.600 -0.193 0.000 1.387 12 M HN 0.203 nan 8.290 nan 0.000 0.420 13 K N 1.065 121.445 120.400 -0.034 0.000 2.025 13 K HA -0.074 4.102 4.320 -0.241 0.000 0.207 13 K C 1.836 178.407 176.600 -0.048 0.000 1.049 13 K CA 1.574 57.843 56.287 -0.030 0.000 0.933 13 K CB -0.249 32.246 32.500 -0.007 0.000 0.714 13 K HN 0.284 nan 8.250 nan 0.000 0.438 14 R N -0.612 119.856 120.500 -0.052 0.000 2.152 14 R HA -0.119 4.077 4.340 -0.241 0.000 0.232 14 R C 1.378 177.516 176.300 -0.271 0.000 1.117 14 R CA 1.286 57.296 56.100 -0.150 0.000 0.981 14 R CB -0.245 29.941 30.300 -0.190 0.000 0.870 14 R HN 0.369 nan 8.270 nan 0.000 0.451 15 H N -1.580 117.417 119.070 -0.122 0.000 2.529 15 H HA 0.197 4.618 4.556 -0.226 0.000 0.277 15 H C 0.901 176.111 175.328 -0.196 0.000 1.004 15 H CA 0.564 56.518 56.048 -0.156 0.000 1.167 15 H CB 0.971 30.618 29.762 -0.191 0.000 1.445 15 H HN 0.397 nan 8.280 nan 0.000 0.554 16 G N 0.494 109.238 108.800 -0.093 0.000 2.132 16 G HA2 -0.265 3.551 3.960 -0.241 0.000 0.234 16 G HA3 -0.265 3.551 3.960 -0.241 0.000 0.234 16 G C 0.856 175.672 174.900 -0.141 0.000 0.989 16 G CA 0.313 45.356 45.100 -0.094 0.000 0.676 16 G HN 0.435 nan 8.290 nan 0.000 0.522 17 L N 0.085 121.159 121.223 -0.248 0.000 2.509 17 L HA 0.184 4.380 4.340 -0.241 0.000 0.222 17 L C 1.126 177.927 176.870 -0.115 0.000 1.123 17 L CA 0.065 54.642 54.840 -0.439 0.000 0.856 17 L CB 0.060 41.553 42.059 -0.944 0.000 0.985 17 L HN 0.197 nan 8.230 nan 0.000 0.456 18 D N 0.984 121.389 120.400 0.009 0.000 2.382 18 D HA -0.054 4.441 4.640 -0.241 0.000 0.259 18 D C 0.739 177.146 176.300 0.177 0.000 1.224 18 D CA 0.491 54.567 54.000 0.127 0.000 0.894 18 D CB 0.337 41.188 40.800 0.085 0.000 1.127 18 D HN 0.031 nan 8.370 nan 0.000 0.487 19 N N 2.731 121.587 118.700 0.259 0.000 2.878 19 N HA -0.295 4.300 4.740 -0.241 0.000 0.247 19 N C -0.945 174.707 175.510 0.236 0.000 1.021 19 N CA 0.390 53.567 53.050 0.212 0.000 0.873 19 N CB -2.072 36.486 38.487 0.118 0.000 1.128 19 N HN 0.501 nan 8.380 nan 0.000 0.571 20 Y N 2.401 122.834 120.300 0.223 0.000 2.650 20 Y HA 0.132 4.542 4.550 -0.233 0.000 0.331 20 Y C 0.969 177.056 175.900 0.312 0.000 1.165 20 Y CA 0.482 58.700 58.100 0.195 0.000 1.473 20 Y CB 0.351 38.860 38.460 0.082 0.000 1.224 20 Y HN 0.141 nan 8.280 nan 0.000 0.533 21 R N 3.974 124.232 120.500 -0.402 0.000 3.627 21 R HA -0.216 3.980 4.340 -0.241 0.000 0.281 21 R C 1.015 177.244 176.300 -0.118 0.000 1.140 21 R CA 1.029 56.977 56.100 -0.252 0.000 0.761 21 R CB -2.256 27.941 30.300 -0.171 0.000 1.181 21 R HN 1.497 nan 8.270 nan 0.000 0.472 22 G N -1.893 106.851 108.800 -0.094 0.000 2.176 22 G HA2 -0.359 3.457 3.960 -0.241 0.000 0.253 22 G HA3 -0.359 3.457 3.960 -0.241 0.000 0.253 22 G C -0.318 174.420 174.900 -0.271 0.000 0.979 22 G CA 0.315 45.296 45.100 -0.198 0.000 0.641 22 G HN 0.335 nan 8.290 nan 0.000 0.530 23 Y N 2.445 122.806 120.300 0.101 0.000 2.385 23 Y HA 0.551 4.978 4.550 -0.206 0.000 0.341 23 Y C 1.144 177.174 175.900 0.218 0.000 0.965 23 Y CA -0.430 57.711 58.100 0.067 0.000 1.180 23 Y CB 1.210 39.586 38.460 -0.141 0.000 1.139 23 Y HN 0.365 nan 8.280 nan 0.000 0.502 24 S N 2.275 118.135 115.700 0.265 0.000 2.584 24 S HA 0.021 4.346 4.470 -0.241 0.000 0.270 24 S C 1.160 175.967 174.600 0.345 0.000 1.346 24 S CA -0.759 57.598 58.200 0.262 0.000 1.018 24 S CB 0.843 64.150 63.200 0.180 0.000 0.899 24 S HN 0.762 nan 8.310 nan 0.000 0.542 25 L N 2.679 124.099 121.223 0.327 0.000 2.081 25 L HA 0.055 4.250 4.340 -0.241 0.000 0.212 25 L C 2.387 179.440 176.870 0.306 0.000 1.080 25 L CA 2.422 57.473 54.840 0.351 0.000 0.754 25 L CB -1.481 40.697 42.059 0.198 0.000 0.893 25 L HN 0.998 nan 8.230 nan 0.000 0.433 26 G N -0.749 108.202 108.800 0.251 0.000 2.469 26 G HA2 -0.341 3.474 3.960 -0.241 0.000 0.220 26 G HA3 -0.341 3.474 3.960 -0.241 0.000 0.220 26 G C 1.515 176.514 174.900 0.165 0.000 1.136 26 G CA 0.898 46.154 45.100 0.261 0.000 0.759 26 G HN 0.480 nan 8.290 nan 0.000 0.562 27 N N 0.192 118.970 118.700 0.129 0.000 2.120 27 N HA -0.109 4.486 4.740 -0.241 0.000 0.188 27 N C 1.979 177.371 175.510 -0.196 0.000 1.024 27 N CA 1.252 54.315 53.050 0.021 0.000 0.852 27 N CB -0.290 38.140 38.487 -0.094 0.000 1.003 27 N HN 0.612 nan 8.380 nan 0.000 0.424 28 W N 0.953 122.193 121.300 -0.100 0.000 2.409 28 W HA 0.000 4.416 4.660 -0.407 0.000 0.299 28 W C 2.354 178.735 176.519 -0.229 0.000 1.203 28 W CA 0.010 57.209 57.345 -0.244 0.000 1.298 28 W CB -0.777 28.547 29.460 -0.228 0.000 1.127 28 W HN -0.203 nan 8.180 nan 0.000 0.528 29 V N -0.279 119.678 119.914 0.070 0.000 2.358 29 V HA -0.335 3.641 4.120 -0.241 0.000 0.246 29 V C 2.215 178.148 176.094 -0.268 0.000 1.047 29 V CA 1.722 64.024 62.300 0.005 0.000 1.035 29 V CB -1.283 30.607 31.823 0.113 0.000 0.658 29 V HN 0.431 nan 8.190 nan 0.000 0.452 30 c N 0.499 118.739 118.600 -0.600 0.000 2.413 30 c HA -0.164 4.262 4.570 -0.241 0.000 0.276 30 c C 3.118 176.935 174.090 -0.455 0.000 1.236 30 c CA 1.046 56.747 56.329 -1.047 0.000 1.735 30 c CB -1.234 40.801 42.510 -0.792 0.000 2.031 30 c HN 0.590 nan 8.230 nan 0.000 0.474 31 A N 0.361 123.050 122.820 -0.219 0.000 1.883 31 A HA 0.035 4.211 4.320 -0.241 0.000 0.217 31 A C 2.490 179.954 177.584 -0.201 0.000 1.186 31 A CA 2.477 54.422 52.037 -0.154 0.000 0.624 31 A CB -1.265 17.525 19.000 -0.349 0.000 0.822 31 A HN 0.902 nan 8.150 nan 0.000 0.444 32 A N -0.167 122.531 122.820 -0.204 0.000 1.933 32 A HA -0.170 4.005 4.320 -0.241 0.000 0.218 32 A C 2.058 179.484 177.584 -0.263 0.000 1.175 32 A CA 2.457 54.423 52.037 -0.118 0.000 0.628 32 A CB -0.413 18.614 19.000 0.044 0.000 0.814 32 A HN 0.502 nan 8.150 nan 0.000 0.444 33 K N -0.520 119.527 120.400 -0.588 0.000 2.002 33 K HA -0.092 4.083 4.320 -0.241 0.000 0.209 33 K C 1.242 177.355 176.600 -0.812 0.000 1.048 33 K CA 1.897 57.467 56.287 -1.195 0.000 0.930 33 K CB -0.648 30.938 32.500 -1.524 0.000 0.714 33 K HN 0.366 nan 8.250 nan 0.000 0.438 34 F N 1.062 120.816 119.950 -0.327 0.000 2.664 34 F HA 0.159 4.534 4.527 -0.253 0.000 0.296 34 F C 2.030 177.763 175.800 -0.111 0.000 1.125 34 F CA 0.456 58.345 58.000 -0.185 0.000 1.444 34 F CB 0.092 39.006 39.000 -0.144 0.000 1.114 34 F HN 0.078 nan 8.300 nan 0.000 0.576 35 E N -0.288 119.926 120.200 0.023 0.000 2.086 35 E HA -0.051 4.154 4.350 -0.241 0.000 0.190 35 E C 1.827 178.439 176.600 0.020 0.000 0.975 35 E CA 1.557 57.991 56.400 0.056 0.000 0.813 35 E CB -0.182 29.563 29.700 0.075 0.000 0.768 35 E HN 0.384 nan 8.360 nan 0.000 0.457 36 S N -0.669 115.009 115.700 -0.037 0.000 2.787 36 S HA 0.109 4.435 4.470 -0.241 0.000 0.255 36 S C 0.503 175.075 174.600 -0.045 0.000 1.051 36 S CA -0.296 57.898 58.200 -0.011 0.000 1.124 36 S CB 0.222 63.443 63.200 0.035 0.000 1.104 36 S HN 0.062 nan 8.310 nan 0.000 0.623 37 N N 1.131 119.725 118.700 -0.176 0.000 2.708 37 N HA -0.209 4.387 4.740 -0.241 0.000 0.249 37 N C -0.658 174.798 175.510 -0.089 0.000 1.097 37 N CA 1.044 53.943 53.050 -0.253 0.000 0.710 37 N CB -1.543 36.879 38.487 -0.108 0.000 1.032 37 N HN 0.559 nan 8.380 nan 0.000 0.551 38 F N -2.790 117.145 119.950 -0.025 0.000 2.953 38 F HA -0.244 4.121 4.527 -0.271 0.000 0.292 38 F C 0.798 176.665 175.800 0.111 0.000 0.747 38 F CA 0.610 58.628 58.000 0.029 0.000 1.222 38 F CB -2.125 36.917 39.000 0.071 0.000 1.457 38 F HN 0.272 nan 8.300 nan 0.000 0.383 39 N N 0.936 119.768 118.700 0.219 0.000 2.426 39 N HA 0.269 4.865 4.740 -0.241 0.000 0.257 39 N C 1.217 176.822 175.510 0.159 0.000 1.002 39 N CA 0.694 53.848 53.050 0.173 0.000 0.942 39 N CB 1.180 39.730 38.487 0.105 0.000 1.112 39 N HN 0.217 nan 8.380 nan 0.000 0.499 40 T N 0.514 115.179 114.554 0.186 0.000 3.007 40 T HA -0.072 4.134 4.350 -0.241 0.000 0.270 40 T C 0.968 175.740 174.700 0.119 0.000 1.107 40 T CA 1.036 63.231 62.100 0.159 0.000 1.118 40 T CB 0.040 69.020 68.868 0.186 0.000 0.889 40 T HN 0.430 nan 8.240 nan 0.000 0.506 41 Q N 0.706 120.568 119.800 0.103 0.000 2.280 41 Q HA 0.448 4.644 4.340 -0.241 0.000 0.201 41 Q C 0.754 176.803 176.000 0.081 0.000 0.890 41 Q CA -0.031 55.826 55.803 0.090 0.000 0.947 41 Q CB 0.337 29.118 28.738 0.071 0.000 1.081 41 Q HN 0.727 nan 8.270 nan 0.000 0.502 42 A N 1.963 124.828 122.820 0.075 0.000 2.548 42 A HA 0.227 4.402 4.320 -0.241 0.000 0.247 42 A C 0.432 178.031 177.584 0.026 0.000 1.067 42 A CA 0.450 52.516 52.037 0.047 0.000 0.757 42 A CB -0.060 18.968 19.000 0.047 0.000 0.996 42 A HN 0.210 nan 8.150 nan 0.000 0.504 43 T N 0.153 114.695 114.554 -0.020 0.000 2.881 43 T HA 0.578 4.783 4.350 -0.241 0.000 0.290 43 T C -0.876 173.754 174.700 -0.115 0.000 1.000 43 T CA -0.858 61.171 62.100 -0.118 0.000 0.978 43 T CB 1.377 70.168 68.868 -0.129 0.000 0.997 43 T HN 0.603 nan 8.240 nan 0.000 0.443 44 N N 1.886 120.491 118.700 -0.159 0.000 2.491 44 N HA 0.341 4.936 4.740 -0.241 0.000 0.274 44 N C -0.879 174.554 175.510 -0.129 0.000 1.023 44 N CA -0.720 52.270 53.050 -0.101 0.000 0.902 44 N CB 1.152 39.606 38.487 -0.056 0.000 1.267 44 N HN 0.572 nan 8.380 nan 0.000 0.503 45 R N 2.611 123.052 120.500 -0.098 0.000 2.207 45 R HA 0.392 4.587 4.340 -0.241 0.000 0.334 45 R C -0.511 175.762 176.300 -0.045 0.000 1.013 45 R CA -0.783 55.268 56.100 -0.081 0.000 0.858 45 R CB 0.476 30.739 30.300 -0.061 0.000 1.094 45 R HN 0.505 nan 8.270 nan 0.000 0.457 46 N N 1.018 119.696 118.700 -0.037 0.000 2.508 46 N HA 0.033 4.628 4.740 -0.241 0.000 0.285 46 N C 1.222 176.724 175.510 -0.013 0.000 1.144 46 N CA -0.198 52.838 53.050 -0.023 0.000 0.978 46 N CB 1.487 39.962 38.487 -0.021 0.000 1.180 46 N HN 0.547 nan 8.380 nan 0.000 0.484 47 T N -2.805 111.743 114.554 -0.011 0.000 3.007 47 T HA -0.169 4.036 4.350 -0.241 0.000 0.270 47 T C 0.872 175.570 174.700 -0.003 0.000 1.107 47 T CA 0.950 63.046 62.100 -0.006 0.000 1.118 47 T CB -0.169 68.695 68.868 -0.006 0.000 0.889 47 T HN 0.581 nan 8.240 nan 0.000 0.506 48 D N 0.929 121.326 120.400 -0.005 0.000 2.349 48 D HA 0.188 4.683 4.640 -0.241 0.000 0.224 48 D C 1.668 177.972 176.300 0.007 0.000 1.029 48 D CA 0.692 54.691 54.000 -0.001 0.000 0.879 48 D CB -0.662 40.134 40.800 -0.007 0.000 0.906 48 D HN 0.606 nan 8.370 nan 0.000 0.528 49 G N -0.044 108.761 108.800 0.009 0.000 2.232 49 G HA2 -0.253 3.563 3.960 -0.241 0.000 0.226 49 G HA3 -0.253 3.563 3.960 -0.241 0.000 0.226 49 G C 0.375 175.293 174.900 0.031 0.000 0.996 49 G CA 0.336 45.448 45.100 0.019 0.000 0.626 49 G HN 0.836 nan 8.290 nan 0.000 0.509 50 S N -0.251 115.465 115.700 0.026 0.000 2.687 50 S HA 0.820 5.145 4.470 -0.241 0.000 0.283 50 S C -0.221 174.391 174.600 0.020 0.000 1.170 50 S CA 0.481 58.709 58.200 0.046 0.000 1.008 50 S CB 2.425 65.650 63.200 0.043 0.000 1.026 50 S HN 0.637 nan 8.310 nan 0.000 0.541 51 T N 1.640 116.216 114.554 0.037 0.000 2.876 51 T HA 0.494 4.699 4.350 -0.241 0.000 0.289 51 T C -1.618 172.998 174.700 -0.141 0.000 1.014 51 T CA -0.713 61.309 62.100 -0.131 0.000 0.986 51 T CB 1.388 70.081 68.868 -0.291 0.000 1.021 51 T HN 0.643 nan 8.240 nan 0.000 0.458 52 D N 1.597 121.863 120.400 -0.223 0.000 2.193 52 D HA 0.399 4.894 4.640 -0.241 0.000 0.244 52 D C -0.992 175.178 176.300 -0.216 0.000 1.064 52 D CA -0.055 53.895 54.000 -0.085 0.000 0.845 52 D CB 1.196 41.990 40.800 -0.010 0.000 1.148 52 D HN 0.430 nan 8.370 nan 0.000 0.464 53 Y N 0.442 120.795 120.300 0.087 0.000 2.350 53 Y HA 0.498 4.893 4.550 -0.258 0.000 0.338 53 Y C 1.104 177.051 175.900 0.079 0.000 0.961 53 Y CA -0.310 57.836 58.100 0.077 0.000 1.100 53 Y CB 2.104 40.609 38.460 0.075 0.000 1.179 53 Y HN 0.657 nan 8.280 nan 0.000 0.454 54 G N 2.030 110.955 108.800 0.208 0.000 2.681 54 G HA2 -0.307 3.508 3.960 -0.241 0.000 0.220 54 G HA3 -0.307 3.508 3.960 -0.241 0.000 0.220 54 G C 0.588 175.555 174.900 0.112 0.000 1.353 54 G CA -0.048 45.144 45.100 0.153 0.000 0.872 54 G HN 0.841 nan 8.290 nan 0.000 0.557 55 I N -0.229 120.391 120.570 0.082 0.000 2.454 55 I HA 0.061 4.086 4.170 -0.241 0.000 0.254 55 I C 1.949 178.085 176.117 0.032 0.000 1.156 55 I CA 1.517 62.848 61.300 0.052 0.000 1.433 55 I CB -0.130 37.868 38.000 -0.002 0.000 1.082 55 I HN 0.369 nan 8.210 nan 0.000 0.432 56 L N 0.484 121.742 121.223 0.059 0.000 2.910 56 L HA 0.207 4.403 4.340 -0.241 0.000 0.252 56 L C 0.108 177.154 176.870 0.293 0.000 1.195 56 L CA -0.162 54.737 54.840 0.098 0.000 1.003 56 L CB 0.196 42.291 42.059 0.059 0.000 1.328 56 L HN 0.183 nan 8.230 nan 0.000 0.540 57 Q N 0.965 120.890 119.800 0.209 0.000 2.439 57 Q HA -0.189 4.006 4.340 -0.241 0.000 0.325 57 Q C -0.129 176.006 176.000 0.226 0.000 1.372 57 Q CA 0.956 56.876 55.803 0.196 0.000 0.909 57 Q CB -1.660 27.179 28.738 0.169 0.000 1.167 57 Q HN 0.507 nan 8.270 nan 0.000 0.418 58 I N 1.025 121.744 120.570 0.249 0.000 2.496 58 I HA 0.054 4.079 4.170 -0.241 0.000 0.285 58 I C 1.292 177.588 176.117 0.299 0.000 1.080 58 I CA 0.092 61.527 61.300 0.225 0.000 1.404 58 I CB 0.520 38.637 38.000 0.195 0.000 1.403 58 I HN 0.144 nan 8.210 nan 0.000 0.539 59 N N 3.638 122.532 118.700 0.323 0.000 2.518 59 N HA 0.055 4.651 4.740 -0.241 0.000 0.283 59 N C 0.780 176.495 175.510 0.342 0.000 1.119 59 N CA -0.157 53.071 53.050 0.296 0.000 0.983 59 N CB 1.344 39.943 38.487 0.187 0.000 1.139 59 N HN 0.688 nan 8.380 nan 0.000 0.465 60 S N 2.759 118.629 115.700 0.283 0.000 2.593 60 S HA 0.026 4.351 4.470 -0.241 0.000 0.217 60 S C 1.608 176.298 174.600 0.151 0.000 0.966 60 S CA -0.074 58.273 58.200 0.244 0.000 0.914 60 S CB 0.162 63.547 63.200 0.308 0.000 0.776 60 S HN 0.652 nan 8.310 nan 0.000 0.523 61 R N -0.380 120.197 120.500 0.129 0.000 2.062 61 R HA 0.051 4.247 4.340 -0.241 0.000 0.226 61 R C 1.283 177.679 176.300 0.161 0.000 1.125 61 R CA 1.366 57.542 56.100 0.127 0.000 0.966 61 R CB -0.096 30.272 30.300 0.113 0.000 0.861 61 R HN 0.522 nan 8.270 nan 0.000 0.433 62 W N -1.362 119.720 121.300 -0.364 0.000 2.735 62 W HA 0.185 4.699 4.660 -0.243 0.000 0.264 62 W C 1.227 177.277 176.519 -0.781 0.000 1.233 62 W CA -0.224 56.660 57.345 -0.768 0.000 1.408 62 W CB -0.443 28.210 29.460 -1.345 0.000 1.038 62 W HN 0.129 nan 8.180 nan 0.000 0.603 63 W N -0.889 120.537 121.300 0.209 0.000 2.777 63 W HA 0.188 4.744 4.660 -0.173 0.000 0.260 63 W C 0.782 177.341 176.519 0.068 0.000 1.194 63 W CA 0.439 57.859 57.345 0.124 0.000 1.447 63 W CB -0.435 29.090 29.460 0.109 0.000 1.009 63 W HN -0.351 nan 8.180 nan 0.000 0.613 64 c N -0.225 118.525 118.600 0.251 0.000 2.848 64 c HA 0.680 5.105 4.570 -0.241 0.000 0.317 64 c C -0.470 173.651 174.090 0.051 0.000 1.260 64 c CA -1.239 55.159 56.329 0.115 0.000 1.656 64 c CB 1.010 43.556 42.510 0.060 0.000 2.174 64 c HN 0.166 nan 8.230 nan 0.000 0.479 65 N N 0.968 119.668 118.700 0.000 0.000 2.425 65 N HA 0.418 5.013 4.740 -0.241 0.000 0.268 65 N C -0.007 175.478 175.510 -0.041 0.000 0.991 65 N CA -0.136 52.909 53.050 -0.008 0.000 0.931 65 N CB 1.039 39.520 38.487 -0.011 0.000 1.130 65 N HN 0.866 nan 8.380 nan 0.000 0.493 66 D N 2.017 122.413 120.400 -0.006 0.000 2.433 66 D HA 0.197 4.692 4.640 -0.241 0.000 0.211 66 D C 1.106 177.423 176.300 0.027 0.000 1.114 66 D CA 0.214 54.212 54.000 -0.005 0.000 0.837 66 D CB -0.340 40.505 40.800 0.075 0.000 0.984 66 D HN 0.662 nan 8.370 nan 0.000 0.505 67 G N 1.246 110.059 108.800 0.022 0.000 2.189 67 G HA2 -0.396 3.419 3.960 -0.241 0.000 0.267 67 G HA3 -0.396 3.419 3.960 -0.241 0.000 0.267 67 G C 1.137 176.056 174.900 0.031 0.000 0.975 67 G CA 0.508 45.621 45.100 0.021 0.000 0.644 67 G HN 0.482 nan 8.290 nan 0.000 0.537 68 R N -0.524 120.005 120.500 0.047 0.000 2.509 68 R HA 0.206 4.402 4.340 -0.241 0.000 0.297 68 R C -0.061 176.268 176.300 0.049 0.000 0.951 68 R CA 0.382 56.511 56.100 0.048 0.000 1.103 68 R CB 0.752 31.088 30.300 0.061 0.000 1.283 68 R HN 0.286 nan 8.270 nan 0.000 0.534 69 T N 3.437 118.023 114.554 0.054 0.000 2.767 69 T HA 0.328 4.534 4.350 -0.241 0.000 0.284 69 T C -2.465 172.257 174.700 0.037 0.000 0.973 69 T CA -1.537 60.595 62.100 0.054 0.000 0.996 69 T CB 1.914 70.828 68.868 0.076 0.000 0.927 69 T HN -0.117 nan 8.240 nan 0.000 0.456 70 P HA 0.345 nan 4.420 nan 0.000 0.271 70 P C 0.970 178.286 177.300 0.026 0.000 1.216 70 P CA 0.280 63.394 63.100 0.023 0.000 0.776 70 P CB 0.369 32.082 31.700 0.021 0.000 0.881 71 G N 1.256 110.063 108.800 0.011 0.000 2.143 71 G HA2 -0.267 3.549 3.960 -0.241 0.000 0.248 71 G HA3 -0.267 3.549 3.960 -0.241 0.000 0.248 71 G C 0.429 175.321 174.900 -0.013 0.000 0.991 71 G CA 0.205 45.306 45.100 0.003 0.000 0.689 71 G HN 0.789 nan 8.290 nan 0.000 0.522 72 S N -0.545 115.148 115.700 -0.011 0.000 2.544 72 S HA 0.325 4.650 4.470 -0.241 0.000 0.290 72 S C 1.762 176.311 174.600 -0.086 0.000 1.276 72 S CA 0.605 58.791 58.200 -0.024 0.000 1.075 72 S CB 0.395 63.591 63.200 -0.006 0.000 0.849 72 S HN 0.507 nan 8.310 nan 0.000 0.494 73 R N 3.137 123.547 120.500 -0.151 0.000 2.206 73 R HA 0.136 4.331 4.340 -0.241 0.000 0.198 73 R C 0.451 176.656 176.300 -0.159 0.000 0.986 73 R CA 0.233 56.194 56.100 -0.231 0.000 1.029 73 R CB -0.233 29.785 30.300 -0.470 0.000 0.966 73 R HN 0.777 nan 8.270 nan 0.000 0.487 74 N N 1.374 120.015 118.700 -0.098 0.000 2.705 74 N HA -0.178 4.418 4.740 -0.241 0.000 0.255 74 N C 0.218 175.724 175.510 -0.007 0.000 1.008 74 N CA 0.249 53.286 53.050 -0.022 0.000 0.742 74 N CB -1.037 37.441 38.487 -0.015 0.000 0.906 74 N HN 0.280 nan 8.380 nan 0.000 0.541 75 L N -1.562 119.650 121.223 -0.019 0.000 2.376 75 L HA -0.080 4.116 4.340 -0.241 0.000 0.219 75 L C 1.938 178.930 176.870 0.202 0.000 1.133 75 L CA 0.851 55.720 54.840 0.048 0.000 0.816 75 L CB -0.145 41.891 42.059 -0.038 0.000 0.933 75 L HN 0.443 nan 8.230 nan 0.000 0.449 76 c N -0.335 118.423 118.600 0.264 0.000 2.626 76 c HA 0.125 4.550 4.570 -0.241 0.000 0.266 76 c C 1.353 175.504 174.090 0.102 0.000 1.317 76 c CA -0.462 55.984 56.329 0.195 0.000 1.716 76 c CB -1.561 41.073 42.510 0.205 0.000 1.819 76 c HN 0.721 nan 8.230 nan 0.000 0.578 77 N N 1.129 119.875 118.700 0.076 0.000 2.714 77 N HA -0.199 4.397 4.740 -0.241 0.000 0.253 77 N C -0.621 174.905 175.510 0.028 0.000 1.024 77 N CA 1.058 54.130 53.050 0.038 0.000 0.726 77 N CB -1.353 37.151 38.487 0.028 0.000 0.908 77 N HN 0.758 nan 8.380 nan 0.000 0.542 78 I N -3.707 116.880 120.570 0.029 0.000 2.827 78 I HA 0.696 4.721 4.170 -0.241 0.000 0.298 78 I C -2.614 173.496 176.117 -0.013 0.000 1.235 78 I CA -2.339 58.966 61.300 0.008 0.000 1.021 78 I CB 2.547 40.554 38.000 0.011 0.000 1.259 78 I HN -0.221 nan 8.210 nan 0.000 0.427 79 P HA 0.140 nan 4.420 nan 0.000 0.271 79 P C 0.453 177.677 177.300 -0.127 0.000 1.216 79 P CA -0.204 62.856 63.100 -0.068 0.000 0.776 79 P CB 1.084 32.751 31.700 -0.056 0.000 0.881 80 c N 1.458 119.915 118.600 -0.237 0.000 2.419 80 c HA -0.121 4.305 4.570 -0.241 0.000 0.281 80 c C 2.886 176.713 174.090 -0.440 0.000 1.336 80 c CA 1.656 57.697 56.329 -0.479 0.000 1.770 80 c CB -1.855 39.989 42.510 -1.110 0.000 1.929 80 c HN 0.707 nan 8.230 nan 0.000 0.509 81 S N 1.931 117.465 115.700 -0.276 0.000 2.419 81 S HA -0.123 4.203 4.470 -0.241 0.000 0.235 81 S C 1.896 176.458 174.600 -0.065 0.000 1.019 81 S CA 1.326 59.448 58.200 -0.129 0.000 0.982 81 S CB -0.481 62.681 63.200 -0.062 0.000 0.789 81 S HN 0.651 nan 8.310 nan 0.000 0.490 82 A N 1.695 124.475 122.820 -0.065 0.000 2.070 82 A HA 0.227 4.403 4.320 -0.241 0.000 0.220 82 A C 2.109 179.685 177.584 -0.013 0.000 1.159 82 A CA 0.986 53.006 52.037 -0.029 0.000 0.656 82 A CB -0.706 18.279 19.000 -0.026 0.000 0.800 82 A HN 0.589 nan 8.150 nan 0.000 0.453 83 L N -0.789 120.423 121.223 -0.017 0.000 2.610 83 L HA 0.090 4.285 4.340 -0.241 0.000 0.232 83 L C 1.240 178.154 176.870 0.073 0.000 1.149 83 L CA 0.201 55.059 54.840 0.031 0.000 0.872 83 L CB -0.168 41.926 42.059 0.059 0.000 0.992 83 L HN 0.344 nan 8.230 nan 0.000 0.447 84 L N -0.727 120.535 121.223 0.066 0.000 2.667 84 L HA 0.146 4.342 4.340 -0.241 0.000 0.232 84 L C 0.985 177.897 176.870 0.070 0.000 1.138 84 L CA -0.257 54.640 54.840 0.095 0.000 0.921 84 L CB 0.041 42.170 42.059 0.115 0.000 1.180 84 L HN 0.205 nan 8.230 nan 0.000 0.487 85 S N -1.095 114.636 115.700 0.051 0.000 2.603 85 S HA 0.088 4.413 4.470 -0.241 0.000 0.268 85 S C 1.365 176.005 174.600 0.068 0.000 1.317 85 S CA -0.150 58.078 58.200 0.046 0.000 1.012 85 S CB 1.510 64.727 63.200 0.028 0.000 0.926 85 S HN 0.304 nan 8.310 nan 0.000 0.539 86 S N -0.538 115.198 115.700 0.059 0.000 2.447 86 S HA -0.097 4.229 4.470 -0.241 0.000 0.233 86 S C 0.354 175.028 174.600 0.125 0.000 1.006 86 S CA 0.693 58.940 58.200 0.078 0.000 0.957 86 S CB -0.649 62.557 63.200 0.010 0.000 0.773 86 S HN 0.837 nan 8.310 nan 0.000 0.507 87 D N 1.965 122.413 120.400 0.080 0.000 2.317 87 D HA 0.165 4.661 4.640 -0.241 0.000 0.252 87 D C 1.022 177.326 176.300 0.006 0.000 1.174 87 D CA -0.553 53.486 54.000 0.065 0.000 0.866 87 D CB 0.546 41.370 40.800 0.041 0.000 1.127 87 D HN 0.448 nan 8.370 nan 0.000 0.467 88 I N 0.825 121.353 120.570 -0.070 0.000 3.564 88 I HA 0.004 4.029 4.170 -0.241 0.000 0.294 88 I C 1.065 176.994 176.117 -0.313 0.000 1.289 88 I CA -0.118 61.059 61.300 -0.204 0.000 1.325 88 I CB -0.183 37.610 38.000 -0.346 0.000 1.039 88 I HN 0.151 nan 8.210 nan 0.000 0.474 89 T N 1.894 116.277 114.554 -0.285 0.000 2.684 89 T HA -0.165 4.040 4.350 -0.241 0.000 0.267 89 T C 2.165 176.777 174.700 -0.146 0.000 1.036 89 T CA 2.017 63.969 62.100 -0.246 0.000 1.148 89 T CB -0.269 68.584 68.868 -0.026 0.000 0.863 89 T HN 0.632 nan 8.240 nan 0.000 0.436 90 A N 1.155 123.922 122.820 -0.088 0.000 1.933 90 A HA -0.089 4.086 4.320 -0.241 0.000 0.218 90 A C 2.623 180.165 177.584 -0.070 0.000 1.175 90 A CA 1.943 53.946 52.037 -0.058 0.000 0.628 90 A CB -0.824 18.159 19.000 -0.029 0.000 0.814 90 A HN 0.438 nan 8.150 nan 0.000 0.444 91 S N -0.556 115.091 115.700 -0.088 0.000 2.368 91 S HA -0.110 4.215 4.470 -0.241 0.000 0.224 91 S C 1.894 176.414 174.600 -0.135 0.000 1.029 91 S CA 1.362 59.516 58.200 -0.076 0.000 0.988 91 S CB -0.383 62.773 63.200 -0.072 0.000 0.838 91 S HN 0.346 nan 8.310 nan 0.000 0.462 92 V N 2.891 122.667 119.914 -0.230 0.000 2.343 92 V HA -0.162 3.814 4.120 -0.241 0.000 0.247 92 V C 2.143 178.076 176.094 -0.270 0.000 1.051 92 V CA 1.527 63.638 62.300 -0.315 0.000 1.036 92 V CB -0.798 30.791 31.823 -0.389 0.000 0.654 92 V HN 0.404 nan 8.190 nan 0.000 0.451 93 N N -0.508 118.081 118.700 -0.185 0.000 2.104 93 N HA -0.194 4.401 4.740 -0.241 0.000 0.190 93 N C 1.860 177.306 175.510 -0.106 0.000 1.024 93 N CA 1.845 54.813 53.050 -0.135 0.000 0.853 93 N CB -0.866 37.577 38.487 -0.073 0.000 1.008 93 N HN 0.562 nan 8.380 nan 0.000 0.424 94 c N 0.748 119.303 118.600 -0.075 0.000 2.466 94 c HA 0.191 4.617 4.570 -0.241 0.000 0.278 94 c C 2.736 176.772 174.090 -0.090 0.000 1.288 94 c CA 0.864 57.168 56.329 -0.042 0.000 1.722 94 c CB -1.241 41.272 42.510 0.005 0.000 2.017 94 c HN 0.465 nan 8.230 nan 0.000 0.488 95 A N 0.381 123.164 122.820 -0.061 0.000 1.940 95 A HA -0.211 3.964 4.320 -0.241 0.000 0.219 95 A C 2.184 179.777 177.584 0.015 0.000 1.176 95 A CA 1.937 54.019 52.037 0.075 0.000 0.631 95 A CB -0.583 18.435 19.000 0.031 0.000 0.814 95 A HN 0.765 nan 8.150 nan 0.000 0.446 96 K N -0.554 119.731 120.400 -0.191 0.000 2.057 96 K HA -0.178 3.998 4.320 -0.241 0.000 0.207 96 K C 2.180 178.807 176.600 0.046 0.000 1.049 96 K CA 1.703 57.839 56.287 -0.252 0.000 0.931 96 K CB -0.114 32.088 32.500 -0.497 0.000 0.714 96 K HN 0.433 nan 8.250 nan 0.000 0.440 97 K N 1.491 121.889 120.400 -0.003 0.000 2.057 97 K HA -0.080 4.095 4.320 -0.241 0.000 0.207 97 K C 1.776 178.380 176.600 0.007 0.000 1.049 97 K CA 1.148 57.470 56.287 0.059 0.000 0.931 97 K CB -0.118 32.434 32.500 0.087 0.000 0.714 97 K HN 0.041 nan 8.250 nan 0.000 0.440 98 I N 0.749 121.158 120.570 -0.269 0.000 2.208 98 I HA -0.271 3.755 4.170 -0.241 0.000 0.245 98 I C 2.043 178.077 176.117 -0.139 0.000 1.097 98 I CA 1.334 62.267 61.300 -0.612 0.000 1.363 98 I CB -0.279 37.107 38.000 -1.022 0.000 1.051 98 I HN 0.092 nan 8.210 nan 0.000 0.413 99 V N -3.324 116.639 119.914 0.081 0.000 2.591 99 V HA -0.109 3.867 4.120 -0.241 0.000 0.249 99 V C 2.354 178.572 176.094 0.206 0.000 1.053 99 V CA 1.520 63.939 62.300 0.199 0.000 1.068 99 V CB -0.684 31.385 31.823 0.410 0.000 0.689 99 V HN 0.232 nan 8.190 nan 0.000 0.462 100 S N 0.677 116.514 115.700 0.229 0.000 2.356 100 S HA -0.154 4.171 4.470 -0.241 0.000 0.223 100 S C 1.334 176.035 174.600 0.168 0.000 1.032 100 S CA 1.672 59.991 58.200 0.198 0.000 1.005 100 S CB -0.546 62.784 63.200 0.217 0.000 0.867 100 S HN 0.631 nan 8.310 nan 0.000 0.449 101 D N 1.395 121.916 120.400 0.202 0.000 2.644 101 D HA 0.252 4.748 4.640 -0.241 0.000 0.252 101 D C 0.804 177.235 176.300 0.218 0.000 1.254 101 D CA 0.305 54.444 54.000 0.232 0.000 0.884 101 D CB -0.886 40.140 40.800 0.377 0.000 1.034 101 D HN 0.437 nan 8.370 nan 0.000 0.473 102 G N 1.607 110.506 108.800 0.165 0.000 2.392 102 G HA2 -0.301 3.514 3.960 -0.241 0.000 0.290 102 G HA3 -0.301 3.514 3.960 -0.241 0.000 0.290 102 G C 0.669 175.656 174.900 0.146 0.000 1.032 102 G CA -0.122 45.062 45.100 0.139 0.000 1.269 102 G HN 0.442 nan 8.290 nan 0.000 0.511 103 N N -0.093 118.681 118.700 0.124 0.000 2.200 103 N HA 0.270 4.866 4.740 -0.241 0.000 0.233 103 N C 1.407 176.947 175.510 0.050 0.000 1.236 103 N CA 0.551 53.648 53.050 0.078 0.000 0.845 103 N CB 0.887 39.400 38.487 0.043 0.000 1.257 103 N HN 1.654 nan 8.380 nan 0.000 0.472 104 G N 2.238 111.083 108.800 0.076 0.000 2.749 104 G HA2 -0.311 3.504 3.960 -0.241 0.000 0.242 104 G HA3 -0.311 3.504 3.960 -0.241 0.000 0.242 104 G C 0.461 175.231 174.900 -0.217 0.000 1.364 104 G CA 0.101 45.237 45.100 0.061 0.000 0.888 104 G HN 0.132 nan 8.290 nan 0.000 0.566 105 M N 0.632 119.807 119.600 -0.707 0.000 2.659 105 M HA 0.020 4.356 4.480 -0.241 0.000 0.243 105 M C 1.971 178.090 176.300 -0.301 0.000 1.111 105 M CA 0.803 55.596 55.300 -0.844 0.000 1.070 105 M CB -0.407 30.785 32.600 -2.346 0.000 1.525 105 M HN 0.538 nan 8.290 nan 0.000 0.517 106 N N 0.946 119.589 118.700 -0.095 0.000 2.520 106 N HA -0.050 4.546 4.740 -0.241 0.000 0.185 106 N C 1.665 177.186 175.510 0.018 0.000 1.068 106 N CA 0.900 54.034 53.050 0.140 0.000 0.911 106 N CB -0.123 38.450 38.487 0.144 0.000 0.961 106 N HN 0.329 nan 8.380 nan 0.000 0.446 107 A N 0.069 122.792 122.820 -0.162 0.000 2.076 107 A HA -0.121 4.055 4.320 -0.241 0.000 0.220 107 A C 0.168 177.484 177.584 -0.448 0.000 1.160 107 A CA 0.707 52.501 52.037 -0.405 0.000 0.653 107 A CB -0.184 18.343 19.000 -0.788 0.000 0.801 107 A HN 0.325 nan 8.150 nan 0.000 0.455 108 W N -0.408 120.861 121.300 -0.051 0.000 2.291 108 W HA 0.378 5.050 4.660 0.021 0.000 0.312 108 W C 1.009 177.571 176.519 0.071 0.000 1.061 108 W CA -0.798 56.547 57.345 -0.001 0.000 1.296 108 W CB 1.217 30.663 29.460 -0.024 0.000 1.223 108 W HN 0.014 nan 8.180 nan 0.000 0.421 109 V N 4.773 124.797 119.914 0.183 0.000 2.515 109 V HA -0.259 3.717 4.120 -0.241 0.000 0.250 109 V C 1.999 178.162 176.094 0.115 0.000 1.058 109 V CA 2.817 65.186 62.300 0.116 0.000 1.064 109 V CB -0.267 31.583 31.823 0.045 0.000 0.675 109 V HN 0.605 nan 8.190 nan 0.000 0.461 110 A N -1.022 121.889 122.820 0.152 0.000 1.933 110 A HA -0.261 3.914 4.320 -0.241 0.000 0.218 110 A C 1.930 179.565 177.584 0.086 0.000 1.175 110 A CA 1.891 53.985 52.037 0.095 0.000 0.628 110 A CB -1.047 18.043 19.000 0.150 0.000 0.814 110 A HN 0.853 nan 8.150 nan 0.000 0.444 111 W N 0.682 121.989 121.300 0.012 0.000 2.355 111 W HA -0.199 4.319 4.660 -0.238 0.000 0.309 111 W C 2.435 178.924 176.519 -0.049 0.000 1.206 111 W CA 2.145 59.458 57.345 -0.053 0.000 1.284 111 W CB -0.219 29.191 29.460 -0.084 0.000 1.145 111 W HN 0.311 nan 8.180 nan 0.000 0.502 112 R N 0.160 120.717 120.500 0.095 0.000 2.105 112 R HA -0.190 4.006 4.340 -0.241 0.000 0.239 112 R C 1.591 177.739 176.300 -0.254 0.000 1.135 112 R CA 2.013 58.044 56.100 -0.115 0.000 0.967 112 R CB -0.551 29.816 30.300 0.111 0.000 0.861 112 R HN 0.169 nan 8.270 nan 0.000 0.442 113 N N -0.261 118.328 118.700 -0.186 0.000 2.405 113 N HA 0.009 4.604 4.740 -0.241 0.000 0.175 113 N C 0.889 176.226 175.510 -0.288 0.000 1.051 113 N CA 0.717 53.646 53.050 -0.201 0.000 0.899 113 N CB 0.370 38.772 38.487 -0.142 0.000 1.000 113 N HN 0.301 nan 8.380 nan 0.000 0.451 114 R N -1.397 118.881 120.500 -0.370 0.000 2.469 114 R HA 0.341 4.536 4.340 -0.241 0.000 0.250 114 R C 0.779 176.859 176.300 -0.366 0.000 0.909 114 R CA 0.132 55.938 56.100 -0.490 0.000 1.050 114 R CB 0.456 30.176 30.300 -0.966 0.000 1.256 114 R HN 0.134 nan 8.270 nan 0.000 0.550 115 c N 0.709 119.050 118.600 -0.432 0.000 2.735 115 c HA 0.192 4.617 4.570 -0.241 0.000 0.444 115 c C 1.093 174.843 174.090 -0.566 0.000 1.331 115 c CA -0.447 55.639 56.329 -0.404 0.000 2.225 115 c CB 0.255 42.490 42.510 -0.458 0.000 2.917 115 c HN 0.254 nan 8.230 nan 0.000 0.567 116 K N 1.357 121.157 120.400 -0.999 0.000 2.484 116 K HA 0.306 4.481 4.320 -0.241 0.000 0.280 116 K C 1.201 177.580 176.600 -0.368 0.000 1.013 116 K CA 1.248 57.006 56.287 -0.881 0.000 1.029 116 K CB -0.041 31.812 32.500 -1.079 0.000 0.902 116 K HN 0.606 nan 8.250 nan 0.000 0.481 117 G N 2.552 111.235 108.800 -0.195 0.000 2.189 117 G HA2 -0.334 3.481 3.960 -0.241 0.000 0.267 117 G HA3 -0.334 3.481 3.960 -0.241 0.000 0.267 117 G C 0.284 175.150 174.900 -0.056 0.000 0.975 117 G CA 1.001 46.047 45.100 -0.091 0.000 0.644 117 G HN 0.882 nan 8.290 nan 0.000 0.537 118 T N -2.157 112.364 114.554 -0.055 0.000 2.862 118 T HA 0.512 4.718 4.350 -0.241 0.000 0.276 118 T C 0.014 174.752 174.700 0.063 0.000 0.974 118 T CA 0.278 62.384 62.100 0.010 0.000 0.966 118 T CB 1.841 70.736 68.868 0.046 0.000 1.072 118 T HN 0.169 nan 8.240 nan 0.000 0.538 119 D N 1.021 121.467 120.400 0.076 0.000 2.483 119 D HA 0.149 4.644 4.640 -0.241 0.000 0.220 119 D C 1.458 177.852 176.300 0.156 0.000 1.173 119 D CA -0.658 53.394 54.000 0.085 0.000 0.964 119 D CB -0.154 40.670 40.800 0.041 0.000 1.046 119 D HN 0.487 nan 8.370 nan 0.000 0.517 120 V N 1.774 121.822 119.914 0.223 0.000 2.970 120 V HA -0.151 3.825 4.120 -0.241 0.000 0.260 120 V C 2.048 178.356 176.094 0.356 0.000 1.100 120 V CA 1.282 63.820 62.300 0.398 0.000 1.122 120 V CB -0.793 31.220 31.823 0.317 0.000 0.721 120 V HN 0.412 nan 8.190 nan 0.000 0.483 121 Q N 2.222 122.144 119.800 0.203 0.000 2.297 121 Q HA -0.058 4.137 4.340 -0.241 0.000 0.208 121 Q C 2.041 178.112 176.000 0.117 0.000 0.981 121 Q CA 2.180 58.076 55.803 0.156 0.000 0.876 121 Q CB -0.785 28.013 28.738 0.100 0.000 0.921 121 Q HN 0.693 nan 8.270 nan 0.000 0.446 122 A N -0.454 122.396 122.820 0.050 0.000 2.024 122 A HA -0.156 4.019 4.320 -0.241 0.000 0.220 122 A C 1.569 179.070 177.584 -0.138 0.000 1.164 122 A CA 1.278 53.255 52.037 -0.100 0.000 0.643 122 A CB -1.143 17.717 19.000 -0.234 0.000 0.806 122 A HN 0.689 nan 8.150 nan 0.000 0.451 123 W N -0.070 121.277 121.300 0.078 0.000 2.595 123 W HA 0.094 4.635 4.660 -0.198 0.000 0.257 123 W C 1.573 178.138 176.519 0.078 0.000 1.267 123 W CA 0.874 58.273 57.345 0.091 0.000 1.300 123 W CB -0.122 29.407 29.460 0.116 0.000 1.120 123 W HN 0.518 nan 8.180 nan 0.000 0.618 124 I N -2.665 118.046 120.570 0.235 0.000 4.081 124 I HA 0.328 4.353 4.170 -0.241 0.000 0.333 124 I C 0.989 177.159 176.117 0.089 0.000 1.413 124 I CA -0.600 60.795 61.300 0.158 0.000 1.110 124 I CB -0.290 37.802 38.000 0.154 0.000 1.082 124 I HN -0.323 nan 8.210 nan 0.000 0.402 125 R N 2.218 122.754 120.500 0.059 0.000 2.537 125 R HA 0.309 4.504 4.340 -0.241 0.000 0.280 125 R C 1.251 177.563 176.300 0.020 0.000 1.058 125 R CA 1.428 57.544 56.100 0.027 0.000 1.057 125 R CB 0.411 30.709 30.300 -0.003 0.000 0.973 125 R HN 0.578 nan 8.270 nan 0.000 0.438 126 G N 2.626 111.438 108.800 0.019 0.000 2.199 126 G HA2 -0.292 3.524 3.960 -0.241 0.000 0.254 126 G HA3 -0.292 3.524 3.960 -0.241 0.000 0.254 126 G C -0.063 174.851 174.900 0.022 0.000 0.982 126 G CA 0.159 45.269 45.100 0.016 0.000 0.632 126 G HN 0.661 nan 8.290 nan 0.000 0.529 127 c N 1.180 119.799 118.600 0.032 0.000 2.388 127 c HA 0.692 5.117 4.570 -0.241 0.000 0.362 127 c C 1.011 175.118 174.090 0.028 0.000 1.266 127 c CA -0.859 55.489 56.329 0.032 0.000 2.028 127 c CB 0.645 43.182 42.510 0.044 0.000 2.440 127 c HN 0.496 nan 8.230 nan 0.000 0.547 128 R N 2.414 122.927 120.500 0.022 0.000 2.248 128 R HA 0.524 4.720 4.340 -0.241 0.000 0.328 128 R C -0.202 176.110 176.300 0.019 0.000 1.067 128 R CA 0.174 56.285 56.100 0.018 0.000 0.924 128 R CB 0.230 30.538 30.300 0.013 0.000 1.013 128 R HN 0.632 nan 8.270 nan 0.000 0.454 129 L N 0.000 121.235 121.223 0.019 0.000 2.949 129 L HA 0.000 4.195 4.340 -0.241 0.000 0.249 129 L CA 0.000 54.851 54.840 0.018 0.000 0.813 129 L CB 0.000 42.074 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502