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 1ulf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLYHLFVNNQ VKLQNDFKPE SVAAIRSSAF NSKGGTTVFN FLSAGENILL DATA SEQUENCE HISIRPGENV IVFNSRLKNG AWGPEERIPY AEKFRPPNPS ITVIDHGDRF DATA SEQUENCE QIRFDYGTSI YYNKRIKENA AAIAYNAENS LFSSPVTVDV HGLLPPLPPA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.123 176.300 -0.295 0.000 1.140 1 M CA 0.000 55.163 55.300 -0.228 0.000 0.988 1 M CB 0.000 32.509 32.600 -0.151 0.000 1.302 2 L N 5.893 126.889 121.223 -0.378 0.000 2.289 2 L HA 0.802 5.120 4.340 -0.036 0.000 0.285 2 L C -1.965 174.591 176.870 -0.523 0.000 1.049 2 L CA 0.245 54.880 54.840 -0.342 0.000 0.804 2 L CB 0.695 42.587 42.059 -0.277 0.000 1.195 2 L HN 0.691 nan 8.230 nan 0.000 0.428 3 Y N 2.693 122.844 120.300 -0.248 0.000 2.545 3 Y HA 0.493 5.022 4.550 -0.034 0.000 0.348 3 Y C -0.708 174.998 175.900 -0.325 0.000 1.002 3 Y CA -0.598 57.377 58.100 -0.208 0.000 1.039 3 Y CB 1.717 40.117 38.460 -0.100 0.000 1.271 3 Y HN 0.574 nan 8.280 nan 0.000 0.467 4 H N 2.202 121.357 119.070 0.142 0.000 2.638 4 H HA 0.386 4.920 4.556 -0.037 0.000 0.303 4 H C -1.265 174.049 175.328 -0.023 0.000 1.034 4 H CA -0.685 55.347 56.048 -0.027 0.000 1.225 4 H CB 1.167 30.889 29.762 -0.066 0.000 1.394 4 H HN 0.346 nan 8.280 nan 0.000 0.477 5 L N 4.973 126.222 121.223 0.044 0.000 2.255 5 L HA 0.350 4.668 4.340 -0.036 0.000 0.289 5 L C -1.348 175.614 176.870 0.154 0.000 1.046 5 L CA -0.264 54.660 54.840 0.140 0.000 0.816 5 L CB -0.581 41.554 42.059 0.127 0.000 1.197 5 L HN 0.358 nan 8.230 nan 0.000 0.427 6 F N 3.836 123.928 119.950 0.236 0.000 2.389 6 F HA 0.303 4.808 4.527 -0.038 0.000 0.337 6 F C 0.695 176.539 175.800 0.073 0.000 1.112 6 F CA -0.144 57.962 58.000 0.178 0.000 1.192 6 F CB 1.020 40.064 39.000 0.074 0.000 1.185 6 F HN 0.258 nan 8.300 nan 0.000 0.552 7 V N 4.696 124.587 119.914 -0.039 0.000 2.788 7 V HA -0.018 4.081 4.120 -0.036 0.000 0.307 7 V C 0.495 176.408 176.094 -0.302 0.000 1.069 7 V CA -0.127 61.753 62.300 -0.700 0.000 1.173 7 V CB 0.040 31.449 31.823 -0.691 0.000 0.925 7 V HN 0.917 nan 8.190 nan 0.000 0.492 8 N N 3.720 122.215 118.700 -0.343 0.000 2.741 8 N HA -0.170 4.548 4.740 -0.036 0.000 0.251 8 N C -0.102 175.372 175.510 -0.060 0.000 1.112 8 N CA 1.375 54.328 53.050 -0.163 0.000 0.750 8 N CB -1.244 37.159 38.487 -0.141 0.000 1.119 8 N HN 0.856 nan 8.380 nan 0.000 0.561 9 N N 0.174 118.872 118.700 -0.003 0.000 3.229 9 N HA 0.453 5.171 4.740 -0.036 0.000 0.315 9 N C -0.558 175.008 175.510 0.094 0.000 1.520 9 N CA -0.409 52.678 53.050 0.061 0.000 0.769 9 N CB 1.720 40.281 38.487 0.124 0.000 1.766 9 N HN 0.248 nan 8.380 nan 0.000 0.618 10 Q N -1.106 118.750 119.800 0.092 0.000 2.534 10 Q HA 0.610 4.928 4.340 -0.036 0.000 0.290 10 Q C -1.471 174.565 176.000 0.060 0.000 0.991 10 Q CA -0.943 54.898 55.803 0.063 0.000 0.783 10 Q CB 1.798 30.545 28.738 0.016 0.000 1.470 10 Q HN 0.321 nan 8.270 nan 0.000 0.406 11 V N -0.999 118.910 119.914 -0.009 0.000 2.513 11 V HA 0.675 4.773 4.120 -0.036 0.000 0.299 11 V C -0.721 175.314 176.094 -0.099 0.000 1.035 11 V CA -0.862 61.423 62.300 -0.025 0.000 0.889 11 V CB 1.352 33.114 31.823 -0.100 0.000 0.988 11 V HN 0.789 nan 8.190 nan 0.000 0.440 12 K N 4.861 125.253 120.400 -0.014 0.000 2.267 12 K HA 0.541 4.839 4.320 -0.036 0.000 0.282 12 K C -0.504 176.098 176.600 0.003 0.000 1.078 12 K CA -0.378 55.905 56.287 -0.007 0.000 0.903 12 K CB 0.299 32.825 32.500 0.043 0.000 1.111 12 K HN 0.846 nan 8.250 nan 0.000 0.475 13 L N 3.986 125.163 121.223 -0.077 0.000 2.456 13 L HA 0.045 4.363 4.340 -0.036 0.000 0.272 13 L C 1.487 178.446 176.870 0.148 0.000 1.189 13 L CA -0.247 54.576 54.840 -0.027 0.000 0.846 13 L CB 0.678 42.707 42.059 -0.050 0.000 1.111 13 L HN 0.735 nan 8.230 nan 0.000 0.475 14 Q N 2.513 122.480 119.800 0.279 0.000 2.119 14 Q HA -0.064 4.254 4.340 -0.036 0.000 0.201 14 Q C -0.330 175.750 176.000 0.132 0.000 0.972 14 Q CA 1.582 57.497 55.803 0.187 0.000 0.847 14 Q CB 0.242 29.081 28.738 0.169 0.000 0.903 14 Q HN 0.753 nan 8.270 nan 0.000 0.433 15 N N 0.041 118.829 118.700 0.148 0.000 2.262 15 N HA 0.255 4.973 4.740 -0.036 0.000 0.295 15 N C -1.727 173.864 175.510 0.135 0.000 1.161 15 N CA -0.795 52.324 53.050 0.116 0.000 0.767 15 N CB 1.385 39.933 38.487 0.101 0.000 1.499 15 N HN -0.084 nan 8.380 nan 0.000 0.476 16 D N 0.439 120.909 120.400 0.117 0.000 2.443 16 D HA 0.005 4.623 4.640 -0.036 0.000 0.239 16 D C -0.738 175.680 176.300 0.196 0.000 1.136 16 D CA 0.361 54.450 54.000 0.149 0.000 0.879 16 D CB 0.426 41.294 40.800 0.114 0.000 1.195 16 D HN 0.289 nan 8.370 nan 0.000 0.443 17 F N 2.999 123.019 119.950 0.115 0.000 2.404 17 F HA 0.166 4.671 4.527 -0.037 0.000 0.359 17 F C 0.698 176.584 175.800 0.144 0.000 1.134 17 F CA -0.212 57.881 58.000 0.155 0.000 1.160 17 F CB 0.076 39.230 39.000 0.257 0.000 1.186 17 F HN 0.212 nan 8.300 nan 0.000 0.526 18 K N 5.144 125.420 120.400 -0.207 0.000 2.137 18 K HA 0.687 4.986 4.320 -0.036 0.000 0.251 18 K C -3.088 173.342 176.600 -0.284 0.000 1.048 18 K CA -2.449 53.747 56.287 -0.150 0.000 0.873 18 K CB 0.505 32.971 32.500 -0.056 0.000 1.442 18 K HN 0.090 nan 8.250 nan 0.000 0.467 19 P HA -0.048 nan 4.420 nan 0.000 0.262 19 P C -0.598 176.588 177.300 -0.189 0.000 1.182 19 P CA 0.865 63.851 63.100 -0.190 0.000 0.761 19 P CB 0.303 31.935 31.700 -0.113 0.000 0.795 20 E N -1.012 119.063 120.200 -0.208 0.000 4.252 20 E HA -0.133 4.195 4.350 -0.036 0.000 0.373 20 E C -0.007 176.463 176.600 -0.215 0.000 0.570 20 E CA 0.910 57.212 56.400 -0.164 0.000 1.570 20 E CB -1.979 27.663 29.700 -0.097 0.000 1.887 20 E HN 0.450 nan 8.360 nan 0.000 0.407 21 S N 0.767 116.248 115.700 -0.364 0.000 2.568 21 S HA 0.339 4.787 4.470 -0.036 0.000 0.282 21 S C 0.346 174.740 174.600 -0.343 0.000 1.338 21 S CA 0.070 57.993 58.200 -0.462 0.000 1.045 21 S CB 1.444 64.038 63.200 -1.011 0.000 0.873 21 S HN 0.149 nan 8.310 nan 0.000 0.516 22 V N 1.813 121.758 119.914 0.052 0.000 2.577 22 V HA 0.706 4.805 4.120 -0.036 0.000 0.303 22 V C -0.242 176.154 176.094 0.503 0.000 1.042 22 V CA -0.841 61.617 62.300 0.262 0.000 0.872 22 V CB 1.601 33.502 31.823 0.130 0.000 0.998 22 V HN 0.944 nan 8.190 nan 0.000 0.423 23 A N 3.634 126.742 122.820 0.480 0.000 2.285 23 A HA 0.868 5.166 4.320 -0.036 0.000 0.310 23 A C 0.095 177.749 177.584 0.116 0.000 1.266 23 A CA -0.299 51.903 52.037 0.274 0.000 0.832 23 A CB 1.059 20.127 19.000 0.114 0.000 1.163 23 A HN 1.349 nan 8.150 nan 0.000 0.499 24 A N 3.987 126.863 122.820 0.094 0.000 2.341 24 A HA 0.628 4.926 4.320 -0.036 0.000 0.326 24 A C -0.242 177.299 177.584 -0.071 0.000 1.402 24 A CA -0.266 51.780 52.037 0.015 0.000 0.957 24 A CB -0.336 18.707 19.000 0.072 0.000 1.151 24 A HN 0.745 nan 8.150 nan 0.000 0.533 25 I N 2.706 123.178 120.570 -0.163 0.000 2.342 25 I HA 0.375 4.523 4.170 -0.036 0.000 0.291 25 I C 0.344 176.312 176.117 -0.249 0.000 1.010 25 I CA -0.109 61.030 61.300 -0.267 0.000 1.308 25 I CB 1.058 38.761 38.000 -0.496 0.000 1.400 25 I HN 0.614 nan 8.210 nan 0.000 0.488 26 R N 3.911 124.287 120.500 -0.207 0.000 2.575 26 R HA 0.449 4.768 4.340 -0.036 0.000 0.293 26 R C -0.981 175.227 176.300 -0.154 0.000 0.983 26 R CA -0.646 55.350 56.100 -0.172 0.000 0.887 26 R CB 2.413 32.655 30.300 -0.097 0.000 1.184 26 R HN 0.595 nan 8.270 nan 0.000 0.445 27 S N 0.335 115.936 115.700 -0.165 0.000 2.525 27 S HA 0.137 4.585 4.470 -0.036 0.000 0.290 27 S C 0.923 175.535 174.600 0.020 0.000 1.152 27 S CA -0.623 57.541 58.200 -0.060 0.000 1.072 27 S CB 1.224 64.392 63.200 -0.053 0.000 1.027 27 S HN 0.673 nan 8.310 nan 0.000 0.500 28 S N 2.808 118.543 115.700 0.057 0.000 2.631 28 S HA 0.575 5.023 4.470 -0.036 0.000 0.217 28 S C 0.420 175.078 174.600 0.097 0.000 0.958 28 S CA 0.042 58.280 58.200 0.062 0.000 0.920 28 S CB -0.419 62.812 63.200 0.051 0.000 0.776 28 S HN 1.145 nan 8.310 nan 0.000 0.517 29 A N 0.506 123.416 122.820 0.150 0.000 2.540 29 A HA 0.715 5.014 4.320 -0.036 0.000 0.291 29 A C -2.029 175.759 177.584 0.339 0.000 1.083 29 A CA -0.785 51.369 52.037 0.194 0.000 0.650 29 A CB 0.629 19.712 19.000 0.139 0.000 1.292 29 A HN 0.514 nan 8.150 nan 0.000 0.435 30 F N 1.781 121.808 119.950 0.128 0.000 2.745 30 F HA 0.453 4.958 4.527 -0.037 0.000 0.343 30 F C -1.091 174.751 175.800 0.071 0.000 1.196 30 F CA -0.990 57.096 58.000 0.144 0.000 1.021 30 F CB 1.482 40.571 39.000 0.148 0.000 1.297 30 F HN 0.463 nan 8.300 nan 0.000 0.486 31 N N 4.823 123.247 118.700 -0.461 0.000 2.439 31 N HA 0.095 4.813 4.740 -0.036 0.000 0.243 31 N C 0.846 175.958 175.510 -0.663 0.000 1.088 31 N CA 0.014 52.816 53.050 -0.412 0.000 0.940 31 N CB 1.641 39.972 38.487 -0.259 0.000 1.180 31 N HN 0.569 nan 8.380 nan 0.000 0.505 32 S N 1.988 117.392 115.700 -0.494 0.000 2.374 32 S HA -0.129 4.319 4.470 -0.036 0.000 0.227 32 S C 1.333 175.790 174.600 -0.238 0.000 1.037 32 S CA 1.230 59.223 58.200 -0.344 0.000 1.024 32 S CB 0.098 63.255 63.200 -0.071 0.000 0.861 32 S HN 0.482 nan 8.310 nan 0.000 0.456 33 K N 1.874 122.158 120.400 -0.194 0.000 2.504 33 K HA 0.237 4.535 4.320 -0.036 0.000 0.199 33 K C 0.824 177.310 176.600 -0.190 0.000 1.028 33 K CA -0.099 56.098 56.287 -0.151 0.000 1.164 33 K CB -0.828 31.608 32.500 -0.107 0.000 0.877 33 K HN 0.316 nan 8.250 nan 0.000 0.508 34 G N 0.114 108.751 108.800 -0.272 0.000 2.606 34 G HA2 0.385 4.323 3.960 -0.036 0.000 0.252 34 G HA3 0.385 4.323 3.960 -0.036 0.000 0.252 34 G C 0.347 175.086 174.900 -0.268 0.000 1.206 34 G CA -0.172 44.755 45.100 -0.287 0.000 0.861 34 G HN 0.229 nan 8.290 nan 0.000 0.561 35 G N -1.300 107.349 108.800 -0.252 0.000 2.857 35 G HA2 0.490 4.428 3.960 -0.036 0.000 0.217 35 G HA3 0.490 4.428 3.960 -0.036 0.000 0.217 35 G C -0.054 174.686 174.900 -0.267 0.000 1.357 35 G CA -0.371 44.589 45.100 -0.233 0.000 1.033 35 G HN 0.650 nan 8.290 nan 0.000 0.571 36 T N 1.219 115.638 114.554 -0.225 0.000 2.831 36 T HA 0.382 4.711 4.350 -0.036 0.000 0.291 36 T C -0.116 174.452 174.700 -0.220 0.000 0.981 36 T CA 0.712 62.680 62.100 -0.220 0.000 1.174 36 T CB 0.136 68.903 68.868 -0.168 0.000 0.929 36 T HN 0.375 nan 8.240 nan 0.000 0.532 37 T N 3.970 118.380 114.554 -0.239 0.000 2.812 37 T HA 0.547 4.875 4.350 -0.036 0.000 0.282 37 T C -0.282 174.310 174.700 -0.181 0.000 0.990 37 T CA -0.582 61.384 62.100 -0.224 0.000 0.960 37 T CB 1.299 69.977 68.868 -0.318 0.000 0.948 37 T HN 0.306 nan 8.240 nan 0.000 0.438 38 V N 3.539 123.324 119.914 -0.215 0.000 2.715 38 V HA 0.678 4.776 4.120 -0.036 0.000 0.310 38 V C -1.102 174.779 176.094 -0.356 0.000 1.054 38 V CA -0.875 61.295 62.300 -0.216 0.000 0.928 38 V CB 1.825 33.582 31.823 -0.110 0.000 1.007 38 V HN 0.845 nan 8.190 nan 0.000 0.437 39 F N 2.498 122.454 119.950 0.010 0.000 2.539 39 F HA 0.571 5.076 4.527 -0.036 0.000 0.318 39 F C 0.124 175.948 175.800 0.039 0.000 1.135 39 F CA -0.594 57.424 58.000 0.030 0.000 0.915 39 F CB 2.081 41.088 39.000 0.012 0.000 1.176 39 F HN 0.381 nan 8.300 nan 0.000 0.440 40 N N 2.599 121.425 118.700 0.210 0.000 2.238 40 N HA 0.441 5.159 4.740 -0.036 0.000 0.302 40 N C -1.593 173.956 175.510 0.066 0.000 1.072 40 N CA -0.567 52.616 53.050 0.222 0.000 0.792 40 N CB 2.080 40.705 38.487 0.231 0.000 1.425 40 N HN 0.281 nan 8.380 nan 0.000 0.478 41 F N 1.542 121.482 119.950 -0.018 0.000 2.388 41 F HA 0.472 4.975 4.527 -0.039 0.000 0.358 41 F C 0.180 175.988 175.800 0.013 0.000 1.122 41 F CA -0.568 57.389 58.000 -0.071 0.000 1.056 41 F CB 0.800 39.691 39.000 -0.181 0.000 1.155 41 F HN 0.107 nan 8.300 nan 0.000 0.461 42 L N 3.115 124.395 121.223 0.095 0.000 2.325 42 L HA 0.563 4.882 4.340 -0.036 0.000 0.278 42 L C 0.411 177.347 176.870 0.109 0.000 1.023 42 L CA -0.821 54.076 54.840 0.095 0.000 0.811 42 L CB 1.800 43.885 42.059 0.042 0.000 1.249 42 L HN 0.621 nan 8.230 nan 0.000 0.431 43 S N 1.250 117.016 115.700 0.111 0.000 2.661 43 S HA 0.416 4.864 4.470 -0.036 0.000 0.265 43 S C 1.168 175.811 174.600 0.072 0.000 1.225 43 S CA -0.072 58.193 58.200 0.108 0.000 0.986 43 S CB 1.360 64.622 63.200 0.103 0.000 1.008 43 S HN 0.698 nan 8.310 nan 0.000 0.565 44 A N 0.663 123.523 122.820 0.067 0.000 1.933 44 A HA 0.154 4.453 4.320 -0.036 0.000 0.218 44 A C 2.016 179.622 177.584 0.037 0.000 1.175 44 A CA 1.489 53.556 52.037 0.049 0.000 0.628 44 A CB -1.662 17.367 19.000 0.048 0.000 0.814 44 A HN 1.194 nan 8.150 nan 0.000 0.444 45 G N -1.536 107.286 108.800 0.037 0.000 3.124 45 G HA2 0.300 4.239 3.960 -0.036 0.000 0.212 45 G HA3 0.300 4.239 3.960 -0.036 0.000 0.212 45 G C 0.277 175.188 174.900 0.018 0.000 1.181 45 G CA 0.540 45.654 45.100 0.024 0.000 0.803 45 G HN 0.612 nan 8.290 nan 0.000 0.529 46 E N -0.821 119.393 120.200 0.024 0.000 2.957 46 E HA -0.150 4.179 4.350 -0.036 0.000 0.287 46 E C -0.431 176.174 176.600 0.009 0.000 0.976 46 E CA 0.041 56.451 56.400 0.016 0.000 0.907 46 E CB -1.297 28.405 29.700 0.003 0.000 1.456 46 E HN 0.428 nan 8.360 nan 0.000 0.421 47 N N 0.645 119.360 118.700 0.024 0.000 2.529 47 N HA 0.224 4.943 4.740 -0.036 0.000 0.278 47 N C 0.202 175.740 175.510 0.046 0.000 1.146 47 N CA 0.071 53.130 53.050 0.015 0.000 0.980 47 N CB 0.600 39.109 38.487 0.038 0.000 1.124 47 N HN 0.131 nan 8.380 nan 0.000 0.458 48 I N 3.462 124.042 120.570 0.016 0.000 2.256 48 I HA 0.036 4.185 4.170 -0.036 0.000 0.294 48 I C 1.605 177.819 176.117 0.163 0.000 1.127 48 I CA -0.182 61.172 61.300 0.090 0.000 1.247 48 I CB 0.285 38.317 38.000 0.053 0.000 1.460 48 I HN 0.361 nan 8.210 nan 0.000 0.511 49 L N 5.492 126.837 121.223 0.203 0.000 2.083 49 L HA -0.030 4.289 4.340 -0.036 0.000 0.209 49 L C 0.458 177.473 176.870 0.241 0.000 1.083 49 L CA 1.243 56.242 54.840 0.264 0.000 0.752 49 L CB -0.194 42.059 42.059 0.323 0.000 0.899 49 L HN 0.469 nan 8.230 nan 0.000 0.433 50 L N -1.003 120.293 121.223 0.122 0.000 2.516 50 L HA 0.405 4.723 4.340 -0.036 0.000 0.267 50 L C -1.072 175.877 176.870 0.130 0.000 0.957 50 L CA -0.419 54.381 54.840 -0.068 0.000 0.860 50 L CB 1.527 43.203 42.059 -0.639 0.000 1.265 50 L HN -0.035 nan 8.230 nan 0.000 0.403 51 H N 5.070 124.152 119.070 0.021 0.000 2.505 51 H HA 0.710 5.250 4.556 -0.027 0.000 0.338 51 H C -1.336 173.925 175.328 -0.112 0.000 1.057 51 H CA -0.480 55.614 56.048 0.077 0.000 1.202 51 H CB 1.230 31.142 29.762 0.249 0.000 1.466 51 H HN 0.594 nan 8.280 nan 0.000 0.499 52 I N 4.646 124.925 120.570 -0.485 0.000 2.437 52 I HA 0.159 4.307 4.170 -0.036 0.000 0.279 52 I C -0.276 175.498 176.117 -0.571 0.000 1.028 52 I CA -0.521 60.444 61.300 -0.559 0.000 1.142 52 I CB 1.433 39.326 38.000 -0.178 0.000 1.266 52 I HN 0.492 nan 8.210 nan 0.000 0.461 53 S N 7.859 123.166 115.700 -0.655 0.000 2.434 53 S HA 0.531 4.979 4.470 -0.036 0.000 0.318 53 S C -0.254 174.205 174.600 -0.235 0.000 1.062 53 S CA -0.539 57.406 58.200 -0.426 0.000 1.116 53 S CB 0.038 63.028 63.200 -0.349 0.000 0.977 53 S HN 0.447 nan 8.310 nan 0.000 0.480 54 I N 5.899 126.386 120.570 -0.139 0.000 2.322 54 I HA 0.312 4.461 4.170 -0.036 0.000 0.292 54 I C 0.500 176.497 176.117 -0.200 0.000 1.060 54 I CA -0.093 61.166 61.300 -0.069 0.000 1.309 54 I CB 0.408 38.428 38.000 0.033 0.000 1.415 54 I HN 0.415 nan 8.210 nan 0.000 0.492 55 R N 7.386 127.753 120.500 -0.222 0.000 2.312 55 R HA 0.282 4.601 4.340 -0.036 0.000 0.310 55 R C -2.072 173.944 176.300 -0.473 0.000 1.064 55 R CA -1.505 54.422 56.100 -0.289 0.000 0.983 55 R CB 1.081 31.276 30.300 -0.176 0.000 1.139 55 R HN 0.321 nan 8.270 nan 0.000 0.536 56 P HA -0.127 nan 4.420 nan 0.000 0.216 56 P C 1.388 178.470 177.300 -0.364 0.000 1.153 56 P CA 1.087 63.648 63.100 -0.897 0.000 0.848 56 P CB 0.315 31.605 31.700 -0.683 0.000 0.787 57 G N -0.406 108.242 108.800 -0.253 0.000 2.443 57 G HA2 -0.228 3.710 3.960 -0.036 0.000 0.219 57 G HA3 -0.228 3.710 3.960 -0.036 0.000 0.219 57 G C 1.444 176.287 174.900 -0.096 0.000 1.131 57 G CA 0.404 45.420 45.100 -0.140 0.000 0.775 57 G HN 0.312 nan 8.290 nan 0.000 0.547 58 E N -0.178 119.956 120.200 -0.109 0.000 2.481 58 E HA 0.033 4.361 4.350 -0.036 0.000 0.198 58 E C 0.873 177.462 176.600 -0.019 0.000 1.027 58 E CA -0.157 56.210 56.400 -0.056 0.000 0.900 58 E CB 0.064 29.729 29.700 -0.060 0.000 0.993 58 E HN 0.234 nan 8.360 nan 0.000 0.482 59 N N 0.270 118.954 118.700 -0.027 0.000 2.721 59 N HA -0.179 4.539 4.740 -0.036 0.000 0.249 59 N C -1.191 174.409 175.510 0.150 0.000 1.072 59 N CA 1.051 54.161 53.050 0.101 0.000 0.710 59 N CB -1.362 37.196 38.487 0.119 0.000 0.993 59 N HN 0.134 nan 8.380 nan 0.000 0.547 60 V N -2.865 117.106 119.914 0.095 0.000 3.159 60 V HA 0.751 4.849 4.120 -0.036 0.000 0.308 60 V C 0.104 176.259 176.094 0.101 0.000 1.190 60 V CA -1.157 61.215 62.300 0.120 0.000 1.037 60 V CB 2.248 34.115 31.823 0.074 0.000 1.060 60 V HN 0.038 nan 8.190 nan 0.000 0.437 61 I N 1.794 122.443 120.570 0.131 0.000 2.418 61 I HA 0.574 4.722 4.170 -0.036 0.000 0.287 61 I C -0.815 175.314 176.117 0.021 0.000 1.008 61 I CA -0.932 60.403 61.300 0.057 0.000 1.104 61 I CB 2.080 40.161 38.000 0.136 0.000 1.264 61 I HN 0.462 nan 8.210 nan 0.000 0.438 62 V N 6.728 126.554 119.914 -0.146 0.000 2.394 62 V HA 0.411 4.510 4.120 -0.036 0.000 0.282 62 V C -0.520 175.409 176.094 -0.275 0.000 1.031 62 V CA -0.447 61.801 62.300 -0.087 0.000 0.881 62 V CB 1.301 33.075 31.823 -0.082 0.000 0.982 62 V HN 0.354 nan 8.190 nan 0.000 0.451 63 F N 4.030 124.000 119.950 0.034 0.000 2.458 63 F HA 0.675 5.180 4.527 -0.037 0.000 0.336 63 F C 0.444 176.281 175.800 0.062 0.000 1.114 63 F CA -0.212 57.750 58.000 -0.062 0.000 0.987 63 F CB 1.660 40.595 39.000 -0.109 0.000 1.130 63 F HN 0.492 nan 8.300 nan 0.000 0.458 64 N N 0.044 118.857 118.700 0.188 0.000 3.308 64 N HA 0.587 5.305 4.740 -0.036 0.000 0.276 64 N C -1.695 174.149 175.510 0.557 0.000 1.533 64 N CA -0.535 52.784 53.050 0.448 0.000 0.878 64 N CB 2.183 40.880 38.487 0.349 0.000 1.566 64 N HN 0.467 nan 8.380 nan 0.000 0.546 65 S N -0.765 115.341 115.700 0.676 0.000 2.625 65 S HA 0.865 5.313 4.470 -0.036 0.000 0.271 65 S C -1.562 173.180 174.600 0.236 0.000 1.161 65 S CA -0.788 57.698 58.200 0.476 0.000 0.820 65 S CB 2.576 66.037 63.200 0.436 0.000 1.137 65 S HN 0.800 nan 8.310 nan 0.000 0.470 66 R N 0.113 120.585 120.500 -0.048 0.000 3.197 66 R HA 0.407 4.725 4.340 -0.036 0.000 0.261 66 R C -2.028 174.143 176.300 -0.216 0.000 1.015 66 R CA -0.885 55.060 56.100 -0.258 0.000 0.949 66 R CB -0.139 29.694 30.300 -0.778 0.000 1.256 66 R HN 0.477 nan 8.270 nan 0.000 0.514 67 L N 3.152 124.283 121.223 -0.154 0.000 2.473 67 L HA 0.160 4.479 4.340 -0.036 0.000 0.268 67 L C 1.964 178.741 176.870 -0.155 0.000 1.215 67 L CA -0.139 54.639 54.840 -0.104 0.000 0.823 67 L CB 0.476 42.497 42.059 -0.065 0.000 1.099 67 L HN 0.909 nan 8.230 nan 0.000 0.483 68 K N 2.008 122.347 120.400 -0.100 0.000 2.037 68 K HA -0.305 3.993 4.320 -0.036 0.000 0.229 68 K C 0.624 177.140 176.600 -0.139 0.000 1.040 68 K CA 2.970 59.197 56.287 -0.099 0.000 0.981 68 K CB -0.117 32.349 32.500 -0.055 0.000 0.749 68 K HN 0.707 nan 8.250 nan 0.000 0.451 69 N N -0.457 118.171 118.700 -0.121 0.000 2.401 69 N HA 0.203 4.921 4.740 -0.036 0.000 0.264 69 N C -0.257 175.167 175.510 -0.142 0.000 1.238 69 N CA -0.057 52.919 53.050 -0.124 0.000 0.889 69 N CB 1.597 40.041 38.487 -0.073 0.000 1.196 69 N HN 0.321 nan 8.380 nan 0.000 0.511 70 G N -0.208 108.477 108.800 -0.191 0.000 2.525 70 G HA2 0.663 4.601 3.960 -0.036 0.000 0.287 70 G HA3 0.663 4.601 3.960 -0.036 0.000 0.287 70 G C -0.455 174.305 174.900 -0.233 0.000 1.350 70 G CA -0.582 44.416 45.100 -0.171 0.000 1.039 70 G HN 0.240 nan 8.290 nan 0.000 0.513 71 A N -1.233 121.499 122.820 -0.147 0.000 2.327 71 A HA 0.561 4.859 4.320 -0.036 0.000 0.283 71 A C -0.672 176.858 177.584 -0.090 0.000 1.127 71 A CA -0.585 51.396 52.037 -0.092 0.000 0.810 71 A CB 0.221 19.224 19.000 0.006 0.000 1.066 71 A HN 0.546 nan 8.150 nan 0.000 0.492 72 W N 1.375 122.684 121.300 0.015 0.000 2.158 72 W HA 0.426 5.089 4.660 0.005 0.000 0.339 72 W C 1.073 177.626 176.519 0.058 0.000 1.294 72 W CA 0.889 58.251 57.345 0.028 0.000 1.231 72 W CB 0.810 30.276 29.460 0.011 0.000 1.143 72 W HN 0.933 nan 8.180 nan 0.000 0.571 73 G N 2.199 111.224 108.800 0.376 0.000 2.531 73 G HA2 0.489 4.427 3.960 -0.036 0.000 0.281 73 G HA3 0.489 4.427 3.960 -0.036 0.000 0.281 73 G C -2.433 172.614 174.900 0.246 0.000 1.382 73 G CA -1.243 44.011 45.100 0.255 0.000 1.045 73 G HN 0.256 nan 8.290 nan 0.000 0.533 74 P HA 0.130 nan 4.420 nan 0.000 0.268 74 P C -0.531 176.894 177.300 0.209 0.000 1.204 74 P CA 0.220 63.419 63.100 0.165 0.000 0.768 74 P CB 0.967 32.742 31.700 0.125 0.000 0.842 75 E N 1.972 122.278 120.200 0.176 0.000 2.313 75 E HA 0.170 4.499 4.350 -0.036 0.000 0.276 75 E C -0.226 176.508 176.600 0.223 0.000 1.031 75 E CA -0.269 56.248 56.400 0.195 0.000 0.857 75 E CB 0.782 30.551 29.700 0.114 0.000 1.040 75 E HN 0.426 nan 8.360 nan 0.000 0.408 76 E N 3.175 123.567 120.200 0.319 0.000 2.102 76 E HA 0.208 4.536 4.350 -0.036 0.000 0.263 76 E C -0.609 176.214 176.600 0.372 0.000 0.894 76 E CA -0.476 56.113 56.400 0.316 0.000 0.746 76 E CB 1.070 30.999 29.700 0.381 0.000 1.129 76 E HN 0.372 nan 8.360 nan 0.000 0.416 77 R N 2.936 123.597 120.500 0.269 0.000 2.892 77 R HA 0.784 5.103 4.340 -0.036 0.000 0.265 77 R C -0.190 176.253 176.300 0.239 0.000 1.025 77 R CA -0.917 55.352 56.100 0.281 0.000 0.982 77 R CB 1.387 31.794 30.300 0.179 0.000 1.185 77 R HN 0.445 nan 8.270 nan 0.000 0.484 78 I N -3.024 117.702 120.570 0.260 0.000 3.095 78 I HA 0.592 4.740 4.170 -0.036 0.000 0.310 78 I C -2.778 173.446 176.117 0.178 0.000 1.196 78 I CA -3.214 58.210 61.300 0.207 0.000 0.985 78 I CB 2.847 40.995 38.000 0.245 0.000 1.250 78 I HN 0.467 nan 8.210 nan 0.000 0.446 79 P HA 0.004 nan 4.420 nan 0.000 0.271 79 P C -0.506 176.881 177.300 0.145 0.000 1.218 79 P CA 0.215 63.393 63.100 0.130 0.000 0.780 79 P CB 0.796 32.550 31.700 0.090 0.000 0.901 80 Y N 3.333 123.661 120.300 0.047 0.000 2.337 80 Y HA 0.168 4.697 4.550 -0.036 0.000 0.293 80 Y C 1.137 177.074 175.900 0.063 0.000 1.123 80 Y CA 0.607 58.738 58.100 0.051 0.000 1.201 80 Y CB -0.493 38.008 38.460 0.068 0.000 1.011 80 Y HN 0.451 nan 8.280 nan 0.000 0.545 81 A N 1.300 124.068 122.820 -0.086 0.000 2.507 81 A HA 0.054 4.352 4.320 -0.036 0.000 0.235 81 A C 0.588 178.064 177.584 -0.181 0.000 1.070 81 A CA 0.417 52.352 52.037 -0.170 0.000 0.768 81 A CB -0.422 18.575 19.000 -0.006 0.000 1.011 81 A HN 0.605 nan 8.150 nan 0.000 0.502 82 E N -0.004 120.100 120.200 -0.160 0.000 2.269 82 E HA -0.220 4.109 4.350 -0.036 0.000 0.223 82 E C 0.224 176.807 176.600 -0.027 0.000 1.244 82 E CA 0.824 57.166 56.400 -0.097 0.000 0.713 82 E CB -0.811 28.812 29.700 -0.128 0.000 1.178 82 E HN 0.614 nan 8.360 nan 0.000 0.370 83 K N -0.802 119.499 120.400 -0.164 0.000 2.380 83 K HA 0.192 4.490 4.320 -0.036 0.000 0.200 83 K C 0.450 176.729 176.600 -0.535 0.000 1.201 83 K CA 0.713 56.773 56.287 -0.377 0.000 0.916 83 K CB 0.461 32.465 32.500 -0.826 0.000 1.187 83 K HN 0.027 nan 8.250 nan 0.000 0.498 84 F N 1.570 121.407 119.950 -0.188 0.000 2.422 84 F HA 0.421 4.926 4.527 -0.037 0.000 0.333 84 F C 0.699 176.303 175.800 -0.327 0.000 1.095 84 F CA -0.915 56.931 58.000 -0.257 0.000 1.038 84 F CB 1.267 40.144 39.000 -0.206 0.000 1.156 84 F HN -0.291 nan 8.300 nan 0.000 0.483 85 R N 4.997 125.347 120.500 -0.250 0.000 2.310 85 R HA 0.422 4.740 4.340 -0.036 0.000 0.324 85 R C -2.965 173.227 176.300 -0.180 0.000 0.955 85 R CA -1.833 54.129 56.100 -0.230 0.000 0.830 85 R CB 1.386 31.429 30.300 -0.428 0.000 1.154 85 R HN 0.323 nan 8.270 nan 0.000 0.458 86 P HA 0.223 nan 4.420 nan 0.000 0.278 86 P C -2.204 175.105 177.300 0.014 0.000 1.258 86 P CA -1.143 61.910 63.100 -0.079 0.000 0.811 86 P CB 1.131 32.812 31.700 -0.031 0.000 1.063 87 P HA 0.100 nan 4.420 nan 0.000 0.251 87 P C -0.228 177.143 177.300 0.119 0.000 1.223 87 P CA 0.521 63.695 63.100 0.123 0.000 0.796 87 P CB 0.233 31.998 31.700 0.108 0.000 1.068 88 N N 2.135 120.866 118.700 0.053 0.000 3.012 88 N HA 0.211 4.930 4.740 -0.036 0.000 0.270 88 N C -2.543 172.956 175.510 -0.018 0.000 1.469 88 N CA -1.532 51.535 53.050 0.029 0.000 0.928 88 N CB 0.905 39.396 38.487 0.007 0.000 1.219 88 N HN 0.234 nan 8.380 nan 0.000 0.492 89 P HA 0.026 nan 4.420 nan 0.000 0.270 89 P C -0.404 176.823 177.300 -0.123 0.000 1.223 89 P CA 0.112 63.198 63.100 -0.022 0.000 0.785 89 P CB 1.280 33.041 31.700 0.102 0.000 0.923 90 S N 0.862 116.531 115.700 -0.052 0.000 2.618 90 S HA 0.780 5.229 4.470 -0.036 0.000 0.277 90 S C -0.879 173.717 174.600 -0.006 0.000 1.138 90 S CA -0.836 57.294 58.200 -0.116 0.000 0.844 90 S CB 1.196 64.328 63.200 -0.112 0.000 1.127 90 S HN 0.330 nan 8.310 nan 0.000 0.474 91 I N 1.253 121.755 120.570 -0.113 0.000 2.534 91 I HA 0.409 4.557 4.170 -0.036 0.000 0.288 91 I C -0.979 175.029 176.117 -0.182 0.000 1.077 91 I CA -0.417 60.822 61.300 -0.102 0.000 1.051 91 I CB 2.629 40.560 38.000 -0.114 0.000 1.234 91 I HN 0.669 nan 8.210 nan 0.000 0.425 92 T N 5.309 119.744 114.554 -0.199 0.000 2.812 92 T HA 0.585 4.913 4.350 -0.036 0.000 0.282 92 T C -0.471 174.141 174.700 -0.148 0.000 0.990 92 T CA -0.528 61.490 62.100 -0.136 0.000 0.960 92 T CB 2.063 70.865 68.868 -0.111 0.000 0.948 92 T HN 0.171 nan 8.240 nan 0.000 0.438 93 V N 4.857 124.738 119.914 -0.055 0.000 2.487 93 V HA 0.573 4.672 4.120 -0.036 0.000 0.298 93 V C -0.468 175.706 176.094 0.133 0.000 1.028 93 V CA -0.793 61.480 62.300 -0.046 0.000 0.860 93 V CB 1.623 33.324 31.823 -0.204 0.000 0.991 93 V HN 0.801 nan 8.190 nan 0.000 0.427 94 I N 3.352 123.956 120.570 0.057 0.000 2.465 94 I HA 0.403 4.551 4.170 -0.036 0.000 0.291 94 I C -0.801 175.230 176.117 -0.143 0.000 1.014 94 I CA -0.522 60.738 61.300 -0.065 0.000 1.093 94 I CB 2.185 40.021 38.000 -0.272 0.000 1.267 94 I HN 0.526 nan 8.210 nan 0.000 0.431 95 D N 5.439 125.695 120.400 -0.240 0.000 2.313 95 D HA 0.143 4.761 4.640 -0.036 0.000 0.239 95 D C 0.216 176.244 176.300 -0.453 0.000 1.142 95 D CA 0.056 53.846 54.000 -0.351 0.000 0.847 95 D CB 0.708 41.272 40.800 -0.394 0.000 1.082 95 D HN 0.466 nan 8.370 nan 0.000 0.480 96 H N 2.911 121.857 119.070 -0.205 0.000 2.487 96 H HA 0.231 4.765 4.556 -0.036 0.000 0.290 96 H C 1.506 176.744 175.328 -0.149 0.000 1.081 96 H CA 0.483 56.454 56.048 -0.128 0.000 1.116 96 H CB 0.848 30.584 29.762 -0.044 0.000 1.560 96 H HN 0.756 nan 8.280 nan 0.000 0.548 97 G N 2.183 110.904 108.800 -0.132 0.000 4.526 97 G HA2 -0.386 3.552 3.960 -0.036 0.000 0.217 97 G HA3 -0.386 3.552 3.960 -0.036 0.000 0.217 97 G C 1.034 175.857 174.900 -0.127 0.000 1.428 97 G CA 0.555 45.586 45.100 -0.115 0.000 0.928 97 G HN 0.504 nan 8.290 nan 0.000 0.639 98 D N 1.267 121.617 120.400 -0.085 0.000 2.349 98 D HA 0.303 4.922 4.640 -0.036 0.000 0.214 98 D C 1.066 177.318 176.300 -0.079 0.000 1.063 98 D CA 0.966 54.922 54.000 -0.075 0.000 0.847 98 D CB 0.047 40.819 40.800 -0.048 0.000 0.933 98 D HN 1.097 nan 8.370 nan 0.000 0.513 99 R N -1.946 118.489 120.500 -0.109 0.000 2.741 99 R HA 0.495 4.813 4.340 -0.036 0.000 0.276 99 R C -1.760 174.480 176.300 -0.099 0.000 1.028 99 R CA -0.929 55.145 56.100 -0.043 0.000 0.865 99 R CB 0.170 30.527 30.300 0.095 0.000 1.268 99 R HN -0.131 nan 8.270 nan 0.000 0.475 100 F N 0.640 120.700 119.950 0.183 0.000 2.450 100 F HA 0.406 4.911 4.527 -0.037 0.000 0.332 100 F C 0.256 176.086 175.800 0.050 0.000 1.093 100 F CA -0.590 57.469 58.000 0.098 0.000 1.003 100 F CB 2.246 41.272 39.000 0.043 0.000 1.151 100 F HN 0.441 nan 8.300 nan 0.000 0.474 101 Q N 3.338 123.233 119.800 0.157 0.000 2.322 101 Q HA 0.604 4.923 4.340 -0.036 0.000 0.265 101 Q C -1.686 174.185 176.000 -0.216 0.000 0.985 101 Q CA -0.740 54.944 55.803 -0.198 0.000 0.849 101 Q CB 1.293 30.008 28.738 -0.039 0.000 1.274 101 Q HN 0.627 nan 8.270 nan 0.000 0.449 102 I N 3.619 123.973 120.570 -0.359 0.000 2.433 102 I HA 0.467 4.615 4.170 -0.036 0.000 0.292 102 I C -0.418 175.396 176.117 -0.506 0.000 1.001 102 I CA -0.471 60.605 61.300 -0.374 0.000 1.119 102 I CB 1.646 39.464 38.000 -0.304 0.000 1.289 102 I HN 0.455 nan 8.210 nan 0.000 0.438 103 R N 5.562 125.757 120.500 -0.508 0.000 2.534 103 R HA 0.611 4.929 4.340 -0.036 0.000 0.301 103 R C -1.050 174.919 176.300 -0.552 0.000 0.961 103 R CA -0.632 55.198 56.100 -0.451 0.000 0.871 103 R CB 1.764 31.919 30.300 -0.242 0.000 1.170 103 R HN 0.431 nan 8.270 nan 0.000 0.446 104 F N 0.299 120.144 119.950 -0.176 0.000 2.544 104 F HA 0.255 4.760 4.527 -0.038 0.000 0.378 104 F C 1.814 177.436 175.800 -0.297 0.000 1.112 104 F CA -0.748 57.074 58.000 -0.296 0.000 1.115 104 F CB 0.827 39.511 39.000 -0.527 0.000 1.436 104 F HN 0.381 nan 8.300 nan 0.000 0.496 105 D N -0.736 119.553 120.400 -0.185 0.000 2.117 105 D HA -0.107 4.511 4.640 -0.036 0.000 0.198 105 D C -0.282 175.750 176.300 -0.446 0.000 0.982 105 D CA 1.762 55.522 54.000 -0.400 0.000 0.828 105 D CB -0.002 40.415 40.800 -0.637 0.000 0.967 105 D HN 0.267 nan 8.370 nan 0.000 0.464 106 Y N -0.670 119.581 120.300 -0.081 0.000 2.587 106 Y HA 0.481 5.009 4.550 -0.036 0.000 0.337 106 Y C 1.221 177.094 175.900 -0.045 0.000 1.065 106 Y CA -0.653 57.406 58.100 -0.069 0.000 1.126 106 Y CB 2.189 40.593 38.460 -0.093 0.000 1.279 106 Y HN 0.080 nan 8.280 nan 0.000 0.489 107 G N 0.563 109.457 108.800 0.158 0.000 2.698 107 G HA2 -0.072 3.867 3.960 -0.036 0.000 0.225 107 G HA3 -0.072 3.867 3.960 -0.036 0.000 0.225 107 G C -0.462 174.473 174.900 0.059 0.000 1.345 107 G CA -0.611 44.540 45.100 0.086 0.000 0.871 107 G HN 0.934 nan 8.290 nan 0.000 0.540 108 T N -1.611 112.974 114.554 0.051 0.000 2.881 108 T HA 0.721 5.049 4.350 -0.036 0.000 0.278 108 T C 0.910 175.614 174.700 0.007 0.000 0.982 108 T CA 0.404 62.528 62.100 0.039 0.000 0.989 108 T CB 1.412 70.315 68.868 0.059 0.000 1.058 108 T HN 1.344 nan 8.240 nan 0.000 0.529 109 S N 0.227 115.910 115.700 -0.028 0.000 2.589 109 S HA 0.403 4.852 4.470 -0.036 0.000 0.265 109 S C -0.104 174.364 174.600 -0.221 0.000 1.342 109 S CA -0.526 57.559 58.200 -0.191 0.000 1.005 109 S CB -0.150 62.859 63.200 -0.318 0.000 0.909 109 S HN 0.537 nan 8.310 nan 0.000 0.555 110 I N 1.516 121.849 120.570 -0.395 0.000 2.404 110 I HA 0.355 4.503 4.170 -0.036 0.000 0.293 110 I C -1.038 174.767 176.117 -0.520 0.000 0.992 110 I CA -0.295 60.795 61.300 -0.349 0.000 1.149 110 I CB 0.909 38.638 38.000 -0.452 0.000 1.315 110 I HN 0.473 nan 8.210 nan 0.000 0.446 111 Y N 5.641 125.884 120.300 -0.096 0.000 2.335 111 Y HA 0.465 4.993 4.550 -0.037 0.000 0.338 111 Y C -0.875 175.044 175.900 0.032 0.000 0.977 111 Y CA -0.599 57.494 58.100 -0.012 0.000 1.114 111 Y CB 1.386 39.836 38.460 -0.017 0.000 1.182 111 Y HN 0.437 nan 8.280 nan 0.000 0.463 112 Y N 4.356 124.703 120.300 0.078 0.000 2.338 112 Y HA 0.416 4.942 4.550 -0.040 0.000 0.328 112 Y C -0.580 175.439 175.900 0.199 0.000 0.965 112 Y CA -1.252 56.910 58.100 0.104 0.000 1.208 112 Y CB 0.544 39.058 38.460 0.090 0.000 1.132 112 Y HN 0.604 nan 8.280 nan 0.000 0.469 113 N N 5.625 124.218 118.700 -0.179 0.000 2.492 113 N HA 0.045 4.763 4.740 -0.036 0.000 0.260 113 N C -0.423 175.016 175.510 -0.118 0.000 1.215 113 N CA 0.124 53.105 53.050 -0.116 0.000 0.923 113 N CB 0.827 39.237 38.487 -0.129 0.000 1.092 113 N HN 0.625 nan 8.380 nan 0.000 0.448 114 K N 1.722 122.136 120.400 0.023 0.000 2.380 114 K HA 0.082 4.380 4.320 -0.036 0.000 0.267 114 K C 0.884 177.531 176.600 0.079 0.000 0.990 114 K CA 0.272 56.636 56.287 0.130 0.000 0.946 114 K CB 1.079 33.605 32.500 0.043 0.000 0.937 114 K HN 0.481 nan 8.250 nan 0.000 0.491 115 R N 0.986 121.583 120.500 0.161 0.000 2.517 115 R HA 0.281 4.600 4.340 -0.036 0.000 0.265 115 R C -0.002 176.370 176.300 0.121 0.000 0.921 115 R CA 0.003 56.172 56.100 0.116 0.000 1.054 115 R CB 0.661 31.046 30.300 0.143 0.000 1.340 115 R HN 0.439 nan 8.270 nan 0.000 0.551 116 I N 2.280 122.943 120.570 0.156 0.000 2.468 116 I HA 0.227 4.376 4.170 -0.036 0.000 0.285 116 I C -0.536 175.655 176.117 0.124 0.000 1.039 116 I CA -0.978 60.399 61.300 0.129 0.000 1.074 116 I CB 1.909 39.995 38.000 0.143 0.000 1.228 116 I HN -0.291 nan 8.210 nan 0.000 0.436 117 K N 6.682 127.132 120.400 0.083 0.000 2.121 117 K HA 0.325 4.623 4.320 -0.036 0.000 0.235 117 K C -0.456 176.188 176.600 0.074 0.000 1.200 117 K CA 0.151 56.479 56.287 0.067 0.000 1.115 117 K CB -0.342 32.183 32.500 0.042 0.000 1.474 117 K HN 0.621 nan 8.250 nan 0.000 0.295 118 E N 0.769 121.031 120.200 0.103 0.000 2.412 118 E HA 0.290 4.618 4.350 -0.036 0.000 0.279 118 E C -0.785 175.905 176.600 0.150 0.000 0.984 118 E CA -0.911 55.554 56.400 0.109 0.000 0.788 118 E CB 1.535 31.301 29.700 0.110 0.000 1.277 118 E HN 0.178 nan 8.360 nan 0.000 0.455 119 N N 0.285 119.071 118.700 0.144 0.000 2.476 119 N HA 0.481 5.199 4.740 -0.036 0.000 0.275 119 N C -0.877 174.776 175.510 0.238 0.000 1.190 119 N CA -0.378 52.788 53.050 0.194 0.000 0.977 119 N CB 1.461 40.034 38.487 0.143 0.000 1.200 119 N HN 0.504 nan 8.380 nan 0.000 0.515 120 A N 0.026 123.052 122.820 0.343 0.000 2.328 120 A HA 0.576 4.874 4.320 -0.036 0.000 0.284 120 A C 0.681 178.395 177.584 0.216 0.000 1.160 120 A CA -0.306 51.916 52.037 0.309 0.000 0.818 120 A CB 0.355 19.620 19.000 0.442 0.000 1.087 120 A HN 0.735 nan 8.150 nan 0.000 0.504 121 A N 1.700 124.595 122.820 0.124 0.000 2.197 121 A HA 0.640 4.939 4.320 -0.036 0.000 0.210 121 A C 0.948 178.537 177.584 0.009 0.000 1.180 121 A CA 1.108 53.190 52.037 0.076 0.000 0.846 121 A CB -0.079 18.959 19.000 0.063 0.000 0.884 121 A HN 2.059 nan 8.150 nan 0.000 0.487 122 A N -0.739 122.062 122.820 -0.031 0.000 2.609 122 A HA 0.723 5.021 4.320 -0.036 0.000 0.291 122 A C -1.386 176.050 177.584 -0.248 0.000 1.096 122 A CA -0.444 51.517 52.037 -0.127 0.000 0.684 122 A CB 0.758 19.717 19.000 -0.069 0.000 1.282 122 A HN 0.231 nan 8.150 nan 0.000 0.412 123 I N 0.841 121.209 120.570 -0.337 0.000 2.447 123 I HA 0.609 4.757 4.170 -0.036 0.000 0.287 123 I C 0.298 176.293 176.117 -0.203 0.000 1.023 123 I CA -0.522 60.487 61.300 -0.485 0.000 1.083 123 I CB 1.890 39.460 38.000 -0.717 0.000 1.245 123 I HN 0.801 nan 8.210 nan 0.000 0.434 124 A N 5.645 128.405 122.820 -0.100 0.000 2.337 124 A HA 0.769 5.068 4.320 -0.036 0.000 0.331 124 A C -1.714 175.949 177.584 0.132 0.000 1.137 124 A CA -0.409 51.647 52.037 0.032 0.000 0.807 124 A CB 1.525 20.543 19.000 0.029 0.000 1.250 124 A HN 0.606 nan 8.150 nan 0.000 0.468 125 Y N 2.403 122.659 120.300 -0.074 0.000 2.329 125 Y HA 0.508 5.035 4.550 -0.038 0.000 0.328 125 Y C -1.341 174.416 175.900 -0.239 0.000 0.992 125 Y CA -2.118 55.811 58.100 -0.285 0.000 1.151 125 Y CB 1.327 39.707 38.460 -0.133 0.000 1.150 125 Y HN 0.660 nan 8.280 nan 0.000 0.450 126 N N 4.126 122.725 118.700 -0.169 0.000 2.284 126 N HA 0.866 5.584 4.740 -0.036 0.000 0.300 126 N C -1.583 173.764 175.510 -0.272 0.000 1.047 126 N CA -0.392 52.524 53.050 -0.222 0.000 0.821 126 N CB 2.122 40.555 38.487 -0.091 0.000 1.337 126 N HN 0.765 nan 8.380 nan 0.000 0.482 127 A N 0.756 123.403 122.820 -0.289 0.000 2.580 127 A HA 0.307 4.605 4.320 -0.036 0.000 0.301 127 A C 0.016 177.471 177.584 -0.214 0.000 1.054 127 A CA -0.389 51.498 52.037 -0.250 0.000 0.751 127 A CB 0.858 19.687 19.000 -0.284 0.000 1.275 127 A HN 0.495 nan 8.150 nan 0.000 0.403 128 E N 0.590 120.689 120.200 -0.167 0.000 2.190 128 E HA 0.061 4.390 4.350 -0.036 0.000 0.191 128 E C 0.506 177.023 176.600 -0.138 0.000 0.978 128 E CA 1.446 57.764 56.400 -0.137 0.000 0.839 128 E CB 0.242 29.875 29.700 -0.111 0.000 0.787 128 E HN 0.591 nan 8.360 nan 0.000 0.473 129 N N -0.299 118.307 118.700 -0.157 0.000 2.697 129 N HA 0.084 4.802 4.740 -0.036 0.000 0.253 129 N C -1.520 173.874 175.510 -0.194 0.000 1.604 129 N CA -0.049 52.908 53.050 -0.155 0.000 0.772 129 N CB 0.524 38.927 38.487 -0.141 0.000 1.267 129 N HN -0.096 nan 8.380 nan 0.000 0.510 130 S N 0.881 116.463 115.700 -0.196 0.000 2.571 130 S HA -0.052 4.396 4.470 -0.036 0.000 0.298 130 S C 1.268 175.691 174.600 -0.294 0.000 1.280 130 S CA -0.166 57.906 58.200 -0.213 0.000 1.052 130 S CB 0.281 63.420 63.200 -0.102 0.000 0.799 130 S HN 0.482 nan 8.310 nan 0.000 0.501 131 L N 4.755 125.662 121.223 -0.525 0.000 2.313 131 L HA 0.354 4.673 4.340 -0.036 0.000 0.214 131 L C 0.228 176.744 176.870 -0.590 0.000 1.119 131 L CA 1.267 55.644 54.840 -0.771 0.000 0.809 131 L CB -0.612 40.746 42.059 -1.167 0.000 0.933 131 L HN 0.658 nan 8.230 nan 0.000 0.449 132 F N -2.178 117.794 119.950 0.037 0.000 2.671 132 F HA 0.437 4.942 4.527 -0.037 0.000 0.373 132 F C 1.115 176.998 175.800 0.137 0.000 1.122 132 F CA -1.147 56.921 58.000 0.114 0.000 1.082 132 F CB 0.588 39.681 39.000 0.155 0.000 1.399 132 F HN -0.280 nan 8.300 nan 0.000 0.509 133 S N -0.450 115.469 115.700 0.364 0.000 2.645 133 S HA 0.454 4.902 4.470 -0.036 0.000 0.266 133 S C -0.448 174.317 174.600 0.275 0.000 1.258 133 S CA -0.618 57.718 58.200 0.227 0.000 0.990 133 S CB 1.499 64.788 63.200 0.148 0.000 0.967 133 S HN 0.568 nan 8.310 nan 0.000 0.556 134 S N 2.048 117.848 115.700 0.167 0.000 2.707 134 S HA 0.595 5.043 4.470 -0.036 0.000 0.303 134 S C -2.418 172.186 174.600 0.007 0.000 1.132 134 S CA -1.267 57.020 58.200 0.146 0.000 1.046 134 S CB 0.674 63.956 63.200 0.136 0.000 1.004 134 S HN 0.775 nan 8.310 nan 0.000 0.483 135 P HA 0.531 nan 4.420 nan 0.000 0.302 135 P C -0.687 176.590 177.300 -0.038 0.000 1.307 135 P CA -0.560 62.339 63.100 -0.334 0.000 0.754 135 P CB 0.513 31.580 31.700 -1.054 0.000 1.298 136 V N -4.446 115.470 119.914 0.003 0.000 2.769 136 V HA 0.547 4.646 4.120 -0.036 0.000 0.312 136 V C 0.034 176.109 176.094 -0.032 0.000 1.058 136 V CA -0.618 61.670 62.300 -0.021 0.000 0.952 136 V CB 1.025 32.780 31.823 -0.113 0.000 1.019 136 V HN 0.469 nan 8.190 nan 0.000 0.445 137 T N 3.019 117.551 114.554 -0.037 0.000 2.817 137 T HA 0.586 4.914 4.350 -0.036 0.000 0.293 137 T C -0.300 174.340 174.700 -0.101 0.000 0.964 137 T CA -0.096 61.974 62.100 -0.051 0.000 1.085 137 T CB 1.029 69.881 68.868 -0.027 0.000 0.921 137 T HN 0.723 nan 8.240 nan 0.000 0.502 138 V N 4.496 124.350 119.914 -0.099 0.000 2.482 138 V HA 0.354 4.452 4.120 -0.036 0.000 0.295 138 V C -0.547 175.547 176.094 0.000 0.000 1.026 138 V CA -1.005 61.256 62.300 -0.065 0.000 0.856 138 V CB 1.875 33.653 31.823 -0.075 0.000 1.001 138 V HN 0.831 nan 8.190 nan 0.000 0.424 139 D N 3.619 124.010 120.400 -0.016 0.000 2.303 139 D HA 0.465 5.083 4.640 -0.036 0.000 0.236 139 D C -0.720 175.555 176.300 -0.042 0.000 1.068 139 D CA -0.119 53.843 54.000 -0.062 0.000 0.830 139 D CB 2.760 43.510 40.800 -0.084 0.000 1.109 139 D HN 0.281 nan 8.370 nan 0.000 0.496 140 V N 4.305 124.211 119.914 -0.013 0.000 2.370 140 V HA 0.190 4.288 4.120 -0.036 0.000 0.283 140 V C 0.127 176.186 176.094 -0.058 0.000 1.023 140 V CA -0.685 61.681 62.300 0.109 0.000 0.857 140 V CB 1.430 33.425 31.823 0.286 0.000 0.985 140 V HN 0.478 nan 8.190 nan 0.000 0.443 141 H N 3.251 122.410 119.070 0.148 0.000 2.479 141 H HA 0.316 4.851 4.556 -0.036 0.000 0.335 141 H C 1.030 176.382 175.328 0.041 0.000 1.142 141 H CA -0.063 56.030 56.048 0.075 0.000 1.234 141 H CB 2.246 32.033 29.762 0.042 0.000 1.503 141 H HN 0.734 nan 8.280 nan 0.000 0.510 142 G N 2.155 111.031 108.800 0.128 0.000 2.650 142 G HA2 0.144 4.082 3.960 -0.036 0.000 0.214 142 G HA3 0.144 4.082 3.960 -0.036 0.000 0.214 142 G C 0.430 175.338 174.900 0.013 0.000 1.136 142 G CA 0.290 45.417 45.100 0.046 0.000 0.789 142 G HN 0.555 nan 8.290 nan 0.000 0.536 143 L N -3.480 117.772 121.223 0.049 0.000 2.794 143 L HA 0.556 4.874 4.340 -0.036 0.000 0.261 143 L C -1.222 175.643 176.870 -0.008 0.000 0.989 143 L CA -1.422 53.419 54.840 0.001 0.000 0.900 143 L CB 1.122 43.178 42.059 -0.005 0.000 1.473 143 L HN -0.142 nan 8.230 nan 0.000 0.414 144 L N 4.073 125.266 121.223 -0.051 0.000 2.601 144 L HA 0.302 4.621 4.340 -0.036 0.000 0.277 144 L C -1.855 174.956 176.870 -0.098 0.000 1.219 144 L CA 0.064 54.842 54.840 -0.102 0.000 0.915 144 L CB -0.083 41.935 42.059 -0.068 0.000 1.160 144 L HN 0.583 nan 8.230 nan 0.000 0.494 145 P HA 0.403 nan 4.420 nan 0.000 0.281 145 P C -2.716 174.540 177.300 -0.074 0.000 1.264 145 P CA -1.803 61.238 63.100 -0.098 0.000 0.824 145 P CB 0.064 31.685 31.700 -0.132 0.000 1.092 146 P HA 0.111 nan 4.420 nan 0.000 0.264 146 P C -0.443 176.837 177.300 -0.034 0.000 1.183 146 P CA 0.576 63.660 63.100 -0.028 0.000 0.763 146 P CB 0.202 31.894 31.700 -0.013 0.000 0.807 147 L N 5.168 126.372 121.223 -0.031 0.000 2.343 147 L HA 0.506 4.824 4.340 -0.036 0.000 0.275 147 L C -1.428 175.430 176.870 -0.020 0.000 1.056 147 L CA -1.974 52.847 54.840 -0.031 0.000 0.804 147 L CB 0.492 42.532 42.059 -0.032 0.000 1.203 147 L HN 0.335 nan 8.230 nan 0.000 0.440 148 P HA 0.246 nan 4.420 nan 0.000 0.276 148 P C -2.132 175.162 177.300 -0.011 0.000 1.244 148 P CA -1.228 61.865 63.100 -0.012 0.000 0.801 148 P CB 0.374 32.067 31.700 -0.011 0.000 1.006 149 P HA -0.025 nan 4.420 nan 0.000 0.221 149 P C -0.421 176.875 177.300 -0.007 0.000 1.145 149 P CA 1.264 64.359 63.100 -0.007 0.000 0.795 149 P CB 0.259 31.956 31.700 -0.005 0.000 0.775 150 A N 0.000 122.816 122.820 -0.007 0.000 2.254 150 A HA 0.000 4.298 4.320 -0.036 0.000 0.244 150 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 150 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486