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 3l95_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTFS SYWIHWVRQA PGKGLEWVAR DATA SEQUENCE INPPRSNQYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcARGSGFRM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.572 176.600 -0.047 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 V N 3.608 123.428 119.914 -0.156 0.000 2.585 2 V HA 0.261 4.383 4.120 0.004 0.000 0.296 2 V C -0.003 176.036 176.094 -0.091 0.000 1.035 2 V CA 0.189 62.363 62.300 -0.209 0.000 1.084 2 V CB 0.826 32.111 31.823 -0.897 0.000 0.953 2 V HN 0.452 nan 8.190 nan 0.000 0.483 3 Q N 4.676 124.493 119.800 0.029 0.000 2.375 3 Q HA 0.651 4.993 4.340 0.004 0.000 0.271 3 Q C -1.220 174.837 176.000 0.095 0.000 1.074 3 Q CA -0.616 55.216 55.803 0.048 0.000 0.808 3 Q CB 3.033 31.787 28.738 0.025 0.000 1.327 3 Q HN 0.632 nan 8.270 nan 0.000 0.441 4 L N 2.016 123.292 121.223 0.088 0.000 2.457 4 L HA 0.492 4.834 4.340 0.004 0.000 0.266 4 L C -0.900 176.010 176.870 0.068 0.000 0.979 4 L CA -0.785 54.104 54.840 0.082 0.000 0.857 4 L CB 1.951 44.059 42.059 0.082 0.000 1.213 4 L HN 0.227 nan 8.230 nan 0.000 0.418 5 V N 2.332 122.273 119.914 0.044 0.000 2.350 5 V HA 0.369 4.492 4.120 0.004 0.000 0.285 5 V C 0.013 176.141 176.094 0.057 0.000 1.014 5 V CA -0.690 61.640 62.300 0.050 0.000 0.831 5 V CB 1.576 33.419 31.823 0.033 0.000 1.000 5 V HN 0.666 nan 8.190 nan 0.000 0.433 6 E N 2.747 122.999 120.200 0.087 0.000 2.250 6 E HA 0.808 5.160 4.350 0.004 0.000 0.265 6 E C -0.225 176.442 176.600 0.111 0.000 1.033 6 E CA -0.413 56.065 56.400 0.130 0.000 0.888 6 E CB 1.922 31.730 29.700 0.181 0.000 1.151 6 E HN 0.852 nan 8.360 nan 0.000 0.412 7 S N -1.076 114.701 115.700 0.128 0.000 2.615 7 S HA 0.638 5.110 4.470 0.004 0.000 0.268 7 S C 0.414 175.057 174.600 0.071 0.000 1.146 7 S CA -0.388 57.861 58.200 0.082 0.000 0.818 7 S CB 1.381 64.618 63.200 0.062 0.000 1.111 7 S HN 0.883 nan 8.310 nan 0.000 0.465 8 G N -0.449 108.368 108.800 0.028 0.000 2.195 8 G HA2 0.060 4.022 3.960 0.004 0.000 0.224 8 G HA3 0.060 4.022 3.960 0.004 0.000 0.224 8 G C 0.810 175.685 174.900 -0.042 0.000 0.990 8 G CA 0.226 45.321 45.100 -0.008 0.000 0.639 8 G HN 1.674 nan 8.290 nan 0.000 0.514 9 G N -0.283 108.501 108.800 -0.026 0.000 2.750 9 G HA2 0.681 4.643 3.960 0.004 0.000 0.250 9 G HA3 0.681 4.643 3.960 0.004 0.000 0.250 9 G C 0.796 175.671 174.900 -0.042 0.000 1.230 9 G CA 1.339 46.414 45.100 -0.041 0.000 0.883 9 G HN 1.954 nan 8.290 nan 0.000 0.573 10 G N -1.741 107.036 108.800 -0.039 0.000 2.357 10 G HA2 0.424 4.386 3.960 0.004 0.000 0.289 10 G HA3 0.424 4.386 3.960 0.004 0.000 0.289 10 G C -1.395 173.487 174.900 -0.030 0.000 1.302 10 G CA -0.276 44.801 45.100 -0.038 0.000 0.936 10 G HN 1.407 nan 8.290 nan 0.000 0.513 11 L N 0.671 121.878 121.223 -0.026 0.000 2.326 11 L HA 0.791 5.133 4.340 0.004 0.000 0.278 11 L C 0.415 177.300 176.870 0.025 0.000 1.092 11 L CA -0.596 54.248 54.840 0.007 0.000 0.810 11 L CB 1.300 43.363 42.059 0.007 0.000 1.153 11 L HN 1.553 nan 8.230 nan 0.000 0.439 12 V N 3.221 123.164 119.914 0.047 0.000 2.808 12 V HA 0.493 4.615 4.120 0.004 0.000 0.308 12 V C -0.561 175.572 176.094 0.063 0.000 1.099 12 V CA -0.958 61.363 62.300 0.035 0.000 0.920 12 V CB 1.514 33.334 31.823 -0.005 0.000 1.014 12 V HN 0.939 nan 8.190 nan 0.000 0.425 13 Q N 2.497 122.329 119.800 0.054 0.000 2.326 13 Q HA 0.187 4.529 4.340 0.004 0.000 0.314 13 Q C -2.574 173.449 176.000 0.039 0.000 1.091 13 Q CA -0.807 55.025 55.803 0.048 0.000 0.974 13 Q CB -0.524 28.232 28.738 0.031 0.000 1.220 13 Q HN 0.614 nan 8.270 nan 0.000 0.398 14 P HA 0.109 nan 4.420 nan 0.000 0.268 14 P C 0.643 177.957 177.300 0.023 0.000 1.204 14 P CA 1.320 64.441 63.100 0.036 0.000 0.768 14 P CB 0.372 32.090 31.700 0.031 0.000 0.842 15 G N 1.371 110.186 108.800 0.024 0.000 2.195 15 G HA2 -0.153 3.809 3.960 0.004 0.000 0.246 15 G HA3 -0.153 3.809 3.960 0.004 0.000 0.246 15 G C 0.606 175.509 174.900 0.004 0.000 0.984 15 G CA -0.128 44.981 45.100 0.015 0.000 0.633 15 G HN 0.889 nan 8.290 nan 0.000 0.525 16 G N -0.422 108.379 108.800 0.001 0.000 2.588 16 G HA2 0.617 4.579 3.960 0.004 0.000 0.281 16 G HA3 0.617 4.579 3.960 0.004 0.000 0.281 16 G C -0.024 174.852 174.900 -0.041 0.000 1.236 16 G CA 0.651 45.741 45.100 -0.017 0.000 0.969 16 G HN 0.954 nan 8.290 nan 0.000 0.504 17 S N -1.118 114.543 115.700 -0.065 0.000 2.536 17 S HA 0.698 5.170 4.470 0.004 0.000 0.298 17 S C -0.807 173.712 174.600 -0.135 0.000 1.083 17 S CA -0.486 57.649 58.200 -0.109 0.000 0.995 17 S CB 1.705 64.844 63.200 -0.103 0.000 1.058 17 S HN 0.470 nan 8.310 nan 0.000 0.488 18 L N 1.722 122.821 121.223 -0.206 0.000 2.434 18 L HA 0.597 4.939 4.340 0.004 0.000 0.260 18 L C -0.888 175.813 176.870 -0.281 0.000 0.983 18 L CA -0.571 54.138 54.840 -0.219 0.000 0.820 18 L CB 2.175 44.092 42.059 -0.236 0.000 1.361 18 L HN 0.541 nan 8.230 nan 0.000 0.410 19 R N 4.125 124.494 120.500 -0.218 0.000 2.409 19 R HA 0.586 4.928 4.340 0.004 0.000 0.313 19 R C -1.598 174.604 176.300 -0.164 0.000 0.953 19 R CA -0.571 55.405 56.100 -0.207 0.000 0.849 19 R CB 1.159 31.376 30.300 -0.139 0.000 1.171 19 R HN 0.568 nan 8.270 nan 0.000 0.458 20 L N 2.252 123.327 121.223 -0.247 0.000 2.343 20 L HA 0.477 4.819 4.340 0.004 0.000 0.275 20 L C 0.069 176.984 176.870 0.075 0.000 1.056 20 L CA -0.668 54.083 54.840 -0.148 0.000 0.804 20 L CB 1.936 43.764 42.059 -0.385 0.000 1.203 20 L HN 0.555 nan 8.230 nan 0.000 0.440 21 S N 0.491 116.335 115.700 0.240 0.000 2.536 21 S HA 0.468 4.940 4.470 0.004 0.000 0.298 21 S C -1.142 173.635 174.600 0.295 0.000 1.083 21 S CA -0.529 57.829 58.200 0.263 0.000 0.995 21 S CB 1.996 65.327 63.200 0.218 0.000 1.058 21 S HN 0.691 nan 8.310 nan 0.000 0.488 22 c N 3.435 122.127 118.600 0.152 0.000 2.407 22 c HA 0.784 5.356 4.570 0.004 0.000 0.328 22 c C 0.159 174.213 174.090 -0.061 0.000 1.137 22 c CA -0.528 55.823 56.329 0.037 0.000 1.390 22 c CB -1.112 41.323 42.510 -0.125 0.000 1.989 22 c HN 0.949 nan 8.230 nan 0.000 0.432 23 A N 4.786 127.576 122.820 -0.050 0.000 2.309 23 A HA 0.732 5.055 4.320 0.004 0.000 0.290 23 A C 0.317 177.848 177.584 -0.088 0.000 1.206 23 A CA 0.120 52.094 52.037 -0.104 0.000 0.850 23 A CB 0.379 19.338 19.000 -0.068 0.000 1.118 23 A HN 1.622 nan 8.150 nan 0.000 0.523 24 A N 2.786 125.501 122.820 -0.174 0.000 2.305 24 A HA 0.809 5.132 4.320 0.004 0.000 0.322 24 A C 0.263 177.692 177.584 -0.257 0.000 1.187 24 A CA 0.136 52.100 52.037 -0.122 0.000 0.825 24 A CB 0.645 19.617 19.000 -0.047 0.000 1.164 24 A HN 2.023 nan 8.150 nan 0.000 0.498 25 S N 0.324 115.915 115.700 -0.182 0.000 2.550 25 S HA 0.719 5.192 4.470 0.004 0.000 0.270 25 S C 0.266 174.794 174.600 -0.119 0.000 1.145 25 S CA 0.124 58.199 58.200 -0.210 0.000 0.852 25 S CB 1.192 64.322 63.200 -0.117 0.000 1.119 25 S HN 2.613 nan 8.310 nan 0.000 0.465 26 G N 0.462 109.186 108.800 -0.127 0.000 2.141 26 G HA2 -0.021 3.942 3.960 0.004 0.000 0.231 26 G HA3 -0.021 3.942 3.960 0.004 0.000 0.231 26 G C -0.267 174.698 174.900 0.109 0.000 0.984 26 G CA 0.404 45.501 45.100 -0.005 0.000 0.660 26 G HN 2.009 nan 8.290 nan 0.000 0.525 27 F N -2.292 117.630 119.950 -0.047 0.000 2.779 27 F HA 0.737 5.266 4.527 0.004 0.000 0.316 27 F C -0.167 175.699 175.800 0.110 0.000 1.164 27 F CA -0.916 57.084 58.000 0.000 0.000 0.924 27 F CB 0.480 39.407 39.000 -0.121 0.000 1.348 27 F HN 0.026 nan 8.300 nan 0.000 0.467 28 T N 2.783 117.543 114.554 0.344 0.000 2.738 28 T HA 0.112 4.465 4.350 0.004 0.000 0.294 28 T C 0.518 175.435 174.700 0.362 0.000 0.914 28 T CA -0.046 62.197 62.100 0.238 0.000 1.052 28 T CB 0.057 69.058 68.868 0.222 0.000 0.897 28 T HN 0.578 nan 8.240 nan 0.000 0.522 29 F N 3.670 123.579 119.950 -0.068 0.000 2.161 29 F HA -0.179 4.351 4.527 0.004 0.000 0.300 29 F C 2.467 178.381 175.800 0.190 0.000 1.089 29 F CA 1.799 59.802 58.000 0.005 0.000 1.282 29 F CB -0.368 38.552 39.000 -0.134 0.000 1.010 29 F HN 0.601 nan 8.300 nan 0.000 0.485 30 S N -1.832 113.929 115.700 0.103 0.000 2.481 30 S HA -0.080 4.392 4.470 0.004 0.000 0.231 30 S C 1.750 176.344 174.600 -0.010 0.000 0.996 30 S CA 1.002 59.202 58.200 0.000 0.000 0.942 30 S CB -0.641 62.588 63.200 0.049 0.000 0.768 30 S HN 0.268 nan 8.310 nan 0.000 0.520 31 S N 0.275 115.989 115.700 0.023 0.000 2.575 31 S HA 0.352 4.825 4.470 0.004 0.000 0.215 31 S C -0.765 173.542 174.600 -0.488 0.000 0.966 31 S CA -0.370 57.683 58.200 -0.245 0.000 0.911 31 S CB -0.214 62.758 63.200 -0.379 0.000 0.780 31 S HN 0.663 nan 8.310 nan 0.000 0.514 32 Y N -0.973 119.362 120.300 0.059 0.000 2.504 32 Y HA 0.401 4.953 4.550 0.004 0.000 0.344 32 Y C -0.682 175.292 175.900 0.124 0.000 1.023 32 Y CA -1.741 56.392 58.100 0.055 0.000 1.020 32 Y CB 0.570 39.041 38.460 0.018 0.000 1.282 32 Y HN 0.063 nan 8.280 nan 0.000 0.454 33 W N 3.272 124.584 121.300 0.020 0.000 2.148 33 W HA 0.385 5.046 4.660 0.003 0.000 0.347 33 W C -0.470 175.943 176.519 -0.178 0.000 1.288 33 W CA -0.826 56.442 57.345 -0.128 0.000 1.252 33 W CB 0.086 29.428 29.460 -0.197 0.000 1.156 33 W HN 0.254 nan 8.180 nan 0.000 0.580 34 I N 2.554 123.082 120.570 -0.069 0.000 2.389 34 I HA 0.157 4.330 4.170 0.004 0.000 0.288 34 I C -0.352 175.616 176.117 -0.248 0.000 0.999 34 I CA -0.809 60.417 61.300 -0.123 0.000 1.129 34 I CB 1.169 39.131 38.000 -0.064 0.000 1.288 34 I HN 0.264 nan 8.210 nan 0.000 0.444 35 H N 3.686 122.743 119.070 -0.022 0.000 2.525 35 H HA 0.476 5.034 4.556 0.003 0.000 0.340 35 H C -1.520 173.707 175.328 -0.169 0.000 1.168 35 H CA -0.387 55.695 56.048 0.057 0.000 1.247 35 H CB 1.107 30.988 29.762 0.199 0.000 1.568 35 H HN 0.447 nan 8.280 nan 0.000 0.536 36 W N 1.367 122.730 121.300 0.104 0.000 2.471 36 W HA 0.565 5.227 4.660 0.003 0.000 0.318 36 W C -1.161 175.403 176.519 0.075 0.000 1.034 36 W CA -0.552 56.862 57.345 0.115 0.000 1.224 36 W CB 1.417 30.953 29.460 0.127 0.000 1.335 36 W HN 0.228 nan 8.180 nan 0.000 0.452 37 V N 4.745 124.898 119.914 0.397 0.000 2.656 37 V HA 0.599 4.721 4.120 0.004 0.000 0.307 37 V C -0.102 176.223 176.094 0.385 0.000 1.051 37 V CA -1.291 61.230 62.300 0.367 0.000 0.893 37 V CB 1.753 33.843 31.823 0.444 0.000 0.999 37 V HN 0.559 nan 8.190 nan 0.000 0.426 38 R N 3.400 124.001 120.500 0.168 0.000 2.778 38 R HA 0.785 5.128 4.340 0.004 0.000 0.277 38 R C -0.952 175.374 176.300 0.045 0.000 0.977 38 R CA -0.893 55.154 56.100 -0.088 0.000 0.950 38 R CB 2.229 32.151 30.300 -0.631 0.000 1.165 38 R HN 0.663 nan 8.270 nan 0.000 0.474 39 Q N 2.167 121.983 119.800 0.028 0.000 2.347 39 Q HA 0.450 4.792 4.340 0.004 0.000 0.265 39 Q C -1.339 174.680 176.000 0.032 0.000 1.024 39 Q CA -0.515 55.340 55.803 0.087 0.000 0.731 39 Q CB 1.949 30.811 28.738 0.207 0.000 1.245 39 Q HN 0.831 nan 8.270 nan 0.000 0.472 40 A N 4.831 127.669 122.820 0.031 0.000 2.371 40 A HA 0.525 4.847 4.320 0.004 0.000 0.257 40 A C -2.316 175.307 177.584 0.065 0.000 1.089 40 A CA -1.271 50.793 52.037 0.046 0.000 0.794 40 A CB -0.070 18.960 19.000 0.050 0.000 1.029 40 A HN 0.616 nan 8.150 nan 0.000 0.488 41 P HA 0.214 nan 4.420 nan 0.000 0.260 41 P C 0.794 178.138 177.300 0.074 0.000 1.185 41 P CA 1.962 65.113 63.100 0.085 0.000 0.763 41 P CB 0.360 32.126 31.700 0.110 0.000 0.776 42 G N 1.955 110.795 108.800 0.067 0.000 2.246 42 G HA2 -0.254 3.709 3.960 0.004 0.000 0.273 42 G HA3 -0.254 3.709 3.960 0.004 0.000 0.273 42 G C -0.122 174.808 174.900 0.050 0.000 1.055 42 G CA -0.005 45.129 45.100 0.056 0.000 0.851 42 G HN 0.562 nan 8.290 nan 0.000 0.500 43 K N -1.332 119.100 120.400 0.052 0.000 2.499 43 K HA 0.687 5.009 4.320 0.004 0.000 0.277 43 K C 0.817 177.448 176.600 0.052 0.000 1.025 43 K CA -0.616 55.700 56.287 0.050 0.000 0.900 43 K CB 1.328 33.859 32.500 0.052 0.000 1.494 43 K HN 0.310 nan 8.250 nan 0.000 0.442 44 G N 0.380 109.210 108.800 0.051 0.000 2.509 44 G HA2 0.466 4.428 3.960 0.004 0.000 0.269 44 G HA3 0.466 4.428 3.960 0.004 0.000 0.269 44 G C -0.560 174.386 174.900 0.077 0.000 1.416 44 G CA -0.791 44.341 45.100 0.052 0.000 1.052 44 G HN 0.299 nan 8.290 nan 0.000 0.542 45 L N -0.051 121.225 121.223 0.089 0.000 2.334 45 L HA 0.444 4.786 4.340 0.004 0.000 0.277 45 L C 0.221 177.189 176.870 0.163 0.000 1.075 45 L CA -0.231 54.696 54.840 0.144 0.000 0.804 45 L CB 1.501 43.654 42.059 0.158 0.000 1.174 45 L HN 0.484 nan 8.230 nan 0.000 0.438 46 E N 2.326 122.635 120.200 0.182 0.000 2.218 46 E HA 0.111 4.464 4.350 0.004 0.000 0.263 46 E C -1.554 175.201 176.600 0.259 0.000 0.879 46 E CA -0.814 55.702 56.400 0.193 0.000 0.762 46 E CB 1.307 31.079 29.700 0.120 0.000 1.166 46 E HN 0.501 nan 8.360 nan 0.000 0.415 47 W N 5.841 127.227 121.300 0.142 0.000 2.308 47 W HA 0.107 4.769 4.660 0.003 0.000 0.324 47 W C -0.213 176.420 176.519 0.190 0.000 1.387 47 W CA 0.060 57.507 57.345 0.171 0.000 1.250 47 W CB 0.747 30.287 29.460 0.134 0.000 1.257 47 W HN 0.367 nan 8.180 nan 0.000 0.554 48 V N 5.251 124.827 119.914 -0.564 0.000 2.690 48 V HA 0.445 4.567 4.120 0.004 0.000 0.240 48 V C 0.871 176.392 176.094 -0.954 0.000 1.078 48 V CA 0.993 63.011 62.300 -0.471 0.000 1.102 48 V CB -0.694 31.156 31.823 0.046 0.000 0.800 48 V HN 0.724 nan 8.190 nan 0.000 0.479 49 A N 0.632 122.792 122.820 -1.101 0.000 2.601 49 A HA 0.848 5.170 4.320 0.004 0.000 0.291 49 A C -1.296 176.189 177.584 -0.165 0.000 1.075 49 A CA -0.698 50.955 52.037 -0.641 0.000 0.671 49 A CB 1.662 20.614 19.000 -0.080 0.000 1.277 49 A HN 0.462 nan 8.150 nan 0.000 0.417 50 R N 0.080 120.592 120.500 0.021 0.000 2.740 50 R HA 0.880 5.222 4.340 0.004 0.000 0.273 50 R C -1.519 174.626 176.300 -0.258 0.000 0.998 50 R CA -0.474 55.611 56.100 -0.024 0.000 0.900 50 R CB 1.146 31.494 30.300 0.080 0.000 1.223 50 R HN 1.083 nan 8.270 nan 0.000 0.466 51 I N 1.547 121.944 120.570 -0.288 0.000 2.582 51 I HA 0.452 4.625 4.170 0.004 0.000 0.292 51 I C -1.237 174.620 176.117 -0.434 0.000 1.066 51 I CA -1.075 60.033 61.300 -0.321 0.000 1.053 51 I CB 2.367 40.303 38.000 -0.106 0.000 1.241 51 I HN 0.803 nan 8.210 nan 0.000 0.421 52 N N 8.491 126.890 118.700 -0.501 0.000 2.415 52 N HA 0.348 5.091 4.740 0.004 0.000 0.246 52 N C -2.144 173.284 175.510 -0.137 0.000 1.078 52 N CA -2.275 50.604 53.050 -0.284 0.000 0.942 52 N CB 1.418 39.783 38.487 -0.202 0.000 1.140 52 N HN 0.298 nan 8.380 nan 0.000 0.501 53 P HA -0.093 nan 4.420 nan 0.000 0.214 53 P C -1.563 175.718 177.300 -0.033 0.000 1.163 53 P CA 1.255 64.270 63.100 -0.141 0.000 0.883 53 P CB -0.601 30.819 31.700 -0.468 0.000 0.788 54 P HA -0.006 nan 4.420 nan 0.000 0.269 54 P C 0.038 177.351 177.300 0.021 0.000 1.376 54 P CA 1.061 64.173 63.100 0.020 0.000 0.775 54 P CB -0.203 31.509 31.700 0.020 0.000 1.345 55 R N -2.567 117.922 120.500 -0.018 0.000 2.401 55 R HA 0.044 4.386 4.340 0.004 0.000 0.152 55 R C 0.263 176.528 176.300 -0.059 0.000 0.549 55 R CA 0.021 56.109 56.100 -0.020 0.000 0.764 55 R CB -1.032 29.279 30.300 0.019 0.000 1.258 55 R HN 0.243 nan 8.270 nan 0.000 0.520 56 S N 2.049 117.692 115.700 -0.094 0.000 2.560 56 S HA 0.329 4.802 4.470 0.004 0.000 0.284 56 S C 0.314 174.766 174.600 -0.248 0.000 1.327 56 S CA -0.192 57.928 58.200 -0.134 0.000 1.055 56 S CB 0.856 63.984 63.200 -0.119 0.000 0.868 56 S HN 0.387 nan 8.310 nan 0.000 0.506 57 N N 0.790 119.345 118.700 -0.242 0.000 2.647 57 N HA 0.550 5.293 4.740 0.004 0.000 0.266 57 N C -1.511 173.795 175.510 -0.340 0.000 1.373 57 N CA -0.982 51.852 53.050 -0.359 0.000 0.807 57 N CB 1.430 39.671 38.487 -0.411 0.000 1.513 57 N HN 0.780 nan 8.380 nan 0.000 0.505 58 Q N -0.723 118.845 119.800 -0.387 0.000 2.379 58 Q HA 0.496 4.839 4.340 0.004 0.000 0.278 58 Q C -1.938 173.937 176.000 -0.209 0.000 1.068 58 Q CA -0.668 55.058 55.803 -0.129 0.000 0.816 58 Q CB 1.880 30.687 28.738 0.115 0.000 1.387 58 Q HN 0.685 nan 8.270 nan 0.000 0.413 59 Y N -0.127 120.318 120.300 0.242 0.000 2.477 59 Y HA 0.645 5.197 4.550 0.003 0.000 0.347 59 Y C -0.029 175.994 175.900 0.204 0.000 0.981 59 Y CA -0.926 57.224 58.100 0.085 0.000 1.033 59 Y CB 2.025 40.498 38.460 0.021 0.000 1.245 59 Y HN 0.714 nan 8.280 nan 0.000 0.455 60 A N 1.160 124.123 122.820 0.237 0.000 2.498 60 A HA 0.121 4.443 4.320 0.004 0.000 0.239 60 A C 0.751 178.430 177.584 0.158 0.000 1.068 60 A CA 0.049 52.272 52.037 0.309 0.000 0.766 60 A CB -0.043 19.063 19.000 0.177 0.000 1.003 60 A HN 0.885 nan 8.150 nan 0.000 0.497 61 D N 1.599 122.087 120.400 0.146 0.000 2.350 61 D HA -0.126 4.517 4.640 0.004 0.000 0.216 61 D C 1.499 177.803 176.300 0.008 0.000 0.968 61 D CA 1.227 55.271 54.000 0.072 0.000 0.894 61 D CB -0.285 40.559 40.800 0.073 0.000 0.909 61 D HN 0.376 nan 8.370 nan 0.000 0.520 62 S N -0.288 115.411 115.700 -0.002 0.000 2.383 62 S HA -0.149 4.323 4.470 0.004 0.000 0.229 62 S C 1.648 176.142 174.600 -0.176 0.000 1.030 62 S CA 1.627 59.790 58.200 -0.061 0.000 1.002 62 S CB -0.220 62.955 63.200 -0.042 0.000 0.829 62 S HN 0.375 nan 8.310 nan 0.000 0.467 63 V N -1.788 117.969 119.914 -0.262 0.000 3.346 63 V HA 0.505 4.627 4.120 0.004 0.000 0.309 63 V C 0.297 176.179 176.094 -0.352 0.000 1.457 63 V CA -0.545 61.440 62.300 -0.525 0.000 1.069 63 V CB -0.456 30.697 31.823 -1.117 0.000 0.944 63 V HN 0.161 nan 8.190 nan 0.000 0.449 64 K N 1.302 121.591 120.400 -0.186 0.000 2.401 64 K HA 0.448 4.771 4.320 0.004 0.000 0.278 64 K C 1.406 177.902 176.600 -0.174 0.000 1.018 64 K CA 1.187 57.371 56.287 -0.172 0.000 0.981 64 K CB 0.492 32.976 32.500 -0.026 0.000 0.933 64 K HN 0.722 nan 8.250 nan 0.000 0.477 65 G N 3.358 112.020 108.800 -0.230 0.000 2.234 65 G HA2 -0.320 3.642 3.960 0.004 0.000 0.260 65 G HA3 -0.320 3.642 3.960 0.004 0.000 0.260 65 G C 0.886 175.719 174.900 -0.111 0.000 0.987 65 G CA 0.593 45.605 45.100 -0.146 0.000 0.625 65 G HN 0.725 nan 8.290 nan 0.000 0.532 66 R N -1.432 119.006 120.500 -0.103 0.000 2.164 66 R HA 0.355 4.697 4.340 0.004 0.000 0.198 66 R C 0.221 176.652 176.300 0.219 0.000 1.028 66 R CA 0.249 56.378 56.100 0.049 0.000 1.083 66 R CB 0.297 30.639 30.300 0.070 0.000 1.026 66 R HN 0.258 nan 8.270 nan 0.000 0.514 67 F N 1.160 120.956 119.950 -0.256 0.000 2.422 67 F HA 0.373 4.903 4.527 0.004 0.000 0.333 67 F C 0.329 175.933 175.800 -0.327 0.000 1.095 67 F CA -0.855 57.004 58.000 -0.235 0.000 1.038 67 F CB 1.819 40.727 39.000 -0.153 0.000 1.156 67 F HN -0.283 nan 8.300 nan 0.000 0.483 68 T N 4.738 119.286 114.554 -0.010 0.000 2.841 68 T HA 0.561 4.913 4.350 0.004 0.000 0.283 68 T C -0.695 174.096 174.700 0.153 0.000 1.000 68 T CA -0.470 61.675 62.100 0.075 0.000 0.977 68 T CB 1.552 70.428 68.868 0.013 0.000 0.979 68 T HN 0.480 nan 8.240 nan 0.000 0.446 69 I N 3.177 123.930 120.570 0.304 0.000 2.474 69 I HA 0.678 4.850 4.170 0.004 0.000 0.294 69 I C -0.251 175.969 176.117 0.173 0.000 1.005 69 I CA -0.212 61.200 61.300 0.186 0.000 1.113 69 I CB 1.220 39.315 38.000 0.160 0.000 1.289 69 I HN 0.826 nan 8.210 nan 0.000 0.436 70 S N 5.603 121.430 115.700 0.212 0.000 2.685 70 S HA 0.970 5.443 4.470 0.004 0.000 0.282 70 S C -0.987 173.807 174.600 0.324 0.000 1.159 70 S CA -0.725 57.613 58.200 0.229 0.000 0.833 70 S CB 1.946 65.267 63.200 0.201 0.000 1.151 70 S HN 0.918 nan 8.310 nan 0.000 0.485 71 A N 0.279 123.284 122.820 0.309 0.000 2.549 71 A HA 0.723 5.045 4.320 0.004 0.000 0.297 71 A C -1.964 175.826 177.584 0.344 0.000 1.061 71 A CA -0.507 51.731 52.037 0.335 0.000 0.690 71 A CB 1.716 20.895 19.000 0.297 0.000 1.287 71 A HN 0.752 nan 8.150 nan 0.000 0.402 72 D N 1.916 122.516 120.400 0.333 0.000 2.441 72 D HA 0.364 5.006 4.640 0.004 0.000 0.231 72 D C 1.361 177.754 176.300 0.156 0.000 1.073 72 D CA 0.451 54.595 54.000 0.240 0.000 0.850 72 D CB 1.502 42.459 40.800 0.261 0.000 1.062 72 D HN 0.558 nan 8.370 nan 0.000 0.524 73 T N -0.206 114.477 114.554 0.215 0.000 2.951 73 T HA -0.131 4.222 4.350 0.004 0.000 0.268 73 T C 1.808 176.546 174.700 0.064 0.000 1.073 73 T CA 1.211 63.456 62.100 0.241 0.000 1.134 73 T CB -0.061 68.954 68.868 0.246 0.000 0.884 73 T HN 0.273 nan 8.240 nan 0.000 0.479 74 S N 2.459 118.179 115.700 0.033 0.000 2.355 74 S HA -0.022 4.451 4.470 0.004 0.000 0.222 74 S C 1.950 176.510 174.600 -0.066 0.000 1.031 74 S CA 0.486 58.682 58.200 -0.006 0.000 0.993 74 S CB -0.457 62.748 63.200 0.010 0.000 0.859 74 S HN 0.543 nan 8.310 nan 0.000 0.453 75 K N 1.113 121.466 120.400 -0.078 0.000 2.459 75 K HA 0.164 4.486 4.320 0.004 0.000 0.193 75 K C -0.269 176.148 176.600 -0.305 0.000 1.030 75 K CA 0.199 56.410 56.287 -0.127 0.000 1.026 75 K CB -0.277 32.199 32.500 -0.039 0.000 0.809 75 K HN 0.226 nan 8.250 nan 0.000 0.504 76 N N 1.663 120.050 118.700 -0.522 0.000 2.725 76 N HA -0.124 4.618 4.740 0.004 0.000 0.251 76 N C -1.295 173.493 175.510 -1.203 0.000 1.031 76 N CA 1.249 53.564 53.050 -1.224 0.000 0.720 76 N CB -1.360 36.643 38.487 -0.806 0.000 0.930 76 N HN 0.164 nan 8.380 nan 0.000 0.543 77 T N -0.784 113.279 114.554 -0.818 0.000 2.893 77 T HA 0.807 5.159 4.350 0.004 0.000 0.293 77 T C -0.090 174.382 174.700 -0.379 0.000 1.027 77 T CA -0.303 61.485 62.100 -0.519 0.000 0.988 77 T CB 2.390 70.994 68.868 -0.440 0.000 1.043 77 T HN 0.325 nan 8.240 nan 0.000 0.461 78 A N 2.105 124.768 122.820 -0.261 0.000 2.340 78 A HA 0.881 5.203 4.320 0.004 0.000 0.331 78 A C -1.706 175.737 177.584 -0.235 0.000 1.140 78 A CA -0.717 51.281 52.037 -0.064 0.000 0.801 78 A CB 0.801 19.952 19.000 0.251 0.000 1.234 78 A HN 0.787 nan 8.150 nan 0.000 0.469 79 Y N 0.112 120.603 120.300 0.318 0.000 2.462 79 Y HA 0.599 5.152 4.550 0.003 0.000 0.346 79 Y C -0.531 175.346 175.900 -0.039 0.000 0.976 79 Y CA -0.889 57.305 58.100 0.156 0.000 1.044 79 Y CB 2.122 40.611 38.460 0.047 0.000 1.230 79 Y HN 0.521 nan 8.280 nan 0.000 0.455 80 L N 3.336 124.389 121.223 -0.283 0.000 2.318 80 L HA 0.498 4.840 4.340 0.004 0.000 0.277 80 L C -0.715 175.873 176.870 -0.469 0.000 1.008 80 L CA -0.613 53.863 54.840 -0.606 0.000 0.846 80 L CB 1.031 42.240 42.059 -1.417 0.000 1.220 80 L HN 0.691 nan 8.230 nan 0.000 0.423 81 Q N 3.841 123.461 119.800 -0.300 0.000 2.235 81 Q HA 0.768 5.110 4.340 0.004 0.000 0.250 81 Q C -1.725 174.012 176.000 -0.438 0.000 0.909 81 Q CA -0.110 55.514 55.803 -0.299 0.000 0.910 81 Q CB 1.199 29.836 28.738 -0.168 0.000 1.223 81 Q HN 0.583 nan 8.270 nan 0.000 0.432 82 L N 2.668 123.932 121.223 0.068 0.000 2.703 82 L HA 0.479 4.822 4.340 0.004 0.000 0.257 82 L C -1.216 175.705 176.870 0.085 0.000 0.923 82 L CA -0.130 54.771 54.840 0.101 0.000 0.936 82 L CB 2.055 44.143 42.059 0.049 0.000 1.482 82 L HN 0.870 nan 8.230 nan 0.000 0.432 83 R N 0.931 121.493 120.500 0.104 0.000 2.892 83 R HA 0.821 5.163 4.340 0.004 0.000 0.265 83 R C 0.801 177.157 176.300 0.094 0.000 1.025 83 R CA -0.271 55.876 56.100 0.079 0.000 0.982 83 R CB 1.257 31.594 30.300 0.061 0.000 1.185 83 R HN 0.658 nan 8.270 nan 0.000 0.484 84 A N 1.216 124.082 122.820 0.077 0.000 1.978 84 A HA -0.211 4.111 4.320 0.004 0.000 0.220 84 A C 1.630 179.272 177.584 0.097 0.000 1.170 84 A CA 1.892 53.981 52.037 0.086 0.000 0.636 84 A CB -0.656 18.380 19.000 0.060 0.000 0.810 84 A HN 0.875 nan 8.150 nan 0.000 0.448 85 E N -0.557 119.693 120.200 0.084 0.000 2.516 85 E HA -0.135 4.217 4.350 0.004 0.000 0.199 85 E C -0.005 176.663 176.600 0.114 0.000 1.069 85 E CA 0.934 57.383 56.400 0.082 0.000 0.876 85 E CB -0.244 29.490 29.700 0.056 0.000 0.843 85 E HN 0.499 nan 8.360 nan 0.000 0.530 86 D N 1.408 121.905 120.400 0.160 0.000 2.349 86 D HA 0.002 4.645 4.640 0.004 0.000 0.215 86 D C -0.042 176.444 176.300 0.311 0.000 1.016 86 D CA 0.373 54.533 54.000 0.267 0.000 0.870 86 D CB 0.191 41.193 40.800 0.336 0.000 0.917 86 D HN 0.031 nan 8.370 nan 0.000 0.524 87 T N 1.627 116.311 114.554 0.217 0.000 2.793 87 T HA 0.405 4.757 4.350 0.004 0.000 0.289 87 T C 0.217 175.028 174.700 0.184 0.000 0.956 87 T CA 0.128 62.355 62.100 0.212 0.000 1.177 87 T CB 0.530 69.503 68.868 0.174 0.000 0.897 87 T HN 0.145 nan 8.240 nan 0.000 0.533 88 A N 3.218 126.170 122.820 0.219 0.000 2.544 88 A HA 0.583 4.905 4.320 0.004 0.000 0.291 88 A C -0.952 176.695 177.584 0.105 0.000 1.055 88 A CA -0.846 51.236 52.037 0.074 0.000 0.651 88 A CB 0.825 19.742 19.000 -0.138 0.000 1.296 88 A HN 0.534 nan 8.150 nan 0.000 0.431 89 V N 1.383 121.292 119.914 -0.009 0.000 2.455 89 V HA 0.321 4.444 4.120 0.004 0.000 0.273 89 V C -0.811 175.157 176.094 -0.209 0.000 1.045 89 V CA 0.344 62.600 62.300 -0.074 0.000 0.976 89 V CB -0.031 31.694 31.823 -0.164 0.000 0.993 89 V HN 0.641 nan 8.190 nan 0.000 0.475 90 Y N 4.419 124.644 120.300 -0.124 0.000 2.330 90 Y HA 0.583 5.135 4.550 0.003 0.000 0.336 90 Y C -0.266 175.625 175.900 -0.015 0.000 1.036 90 Y CA -0.389 57.745 58.100 0.058 0.000 1.125 90 Y CB 1.394 39.980 38.460 0.210 0.000 1.194 90 Y HN 0.534 nan 8.280 nan 0.000 0.469 91 Y N 1.491 122.069 120.300 0.463 0.000 2.468 91 Y HA 0.511 5.063 4.550 0.004 0.000 0.342 91 Y C 0.009 175.953 175.900 0.074 0.000 1.021 91 Y CA -1.506 56.781 58.100 0.311 0.000 1.079 91 Y CB 1.248 39.952 38.460 0.406 0.000 1.226 91 Y HN 0.665 nan 8.280 nan 0.000 0.460 92 c N 0.732 119.229 118.600 -0.171 0.000 2.365 92 c HA 0.993 5.565 4.570 0.004 0.000 0.351 92 c C 0.057 173.977 174.090 -0.283 0.000 1.240 92 c CA -0.755 55.172 56.329 -0.670 0.000 2.062 92 c CB -0.056 41.794 42.510 -1.100 0.000 2.387 92 c HN 0.983 nan 8.230 nan 0.000 0.537 93 A N 3.073 125.674 122.820 -0.365 0.000 2.449 93 A HA 0.778 5.101 4.320 0.004 0.000 0.302 93 A C -0.541 176.908 177.584 -0.225 0.000 1.048 93 A CA -0.620 51.140 52.037 -0.461 0.000 0.708 93 A CB 1.033 19.389 19.000 -1.073 0.000 1.274 93 A HN 0.983 nan 8.150 nan 0.000 0.410 94 R N 1.462 121.840 120.500 -0.202 0.000 2.308 94 R HA 0.454 4.797 4.340 0.004 0.000 0.305 94 R C 0.649 176.930 176.300 -0.031 0.000 1.053 94 R CA 0.245 56.272 56.100 -0.122 0.000 0.957 94 R CB 0.946 31.035 30.300 -0.352 0.000 1.022 94 R HN 0.962 nan 8.270 nan 0.000 0.461 95 G N 1.673 110.585 108.800 0.188 0.000 2.606 95 G HA2 0.126 4.088 3.960 0.004 0.000 0.252 95 G HA3 0.126 4.088 3.960 0.004 0.000 0.252 95 G C -0.065 174.923 174.900 0.148 0.000 1.206 95 G CA -0.414 44.822 45.100 0.225 0.000 0.861 95 G HN 0.725 nan 8.290 nan 0.000 0.561 96 S N -0.273 115.488 115.700 0.102 0.000 2.677 96 S HA 0.588 5.060 4.470 0.004 0.000 0.290 96 S C 1.884 176.546 174.600 0.104 0.000 1.124 96 S CA 0.171 58.445 58.200 0.124 0.000 1.017 96 S CB 0.865 64.067 63.200 0.003 0.000 1.215 96 S HN 0.993 nan 8.310 nan 0.000 0.524 97 G N 0.241 109.059 108.800 0.030 0.000 2.513 97 G HA2 -0.085 3.878 3.960 0.004 0.000 0.219 97 G HA3 -0.085 3.878 3.960 0.004 0.000 0.219 97 G C 0.220 175.168 174.900 0.079 0.000 1.160 97 G CA 0.559 45.635 45.100 -0.040 0.000 0.767 97 G HN 0.517 nan 8.290 nan 0.000 0.571 98 F N 1.734 121.622 119.950 -0.103 0.000 2.487 98 F HA 0.316 4.845 4.527 0.005 0.000 0.364 98 F C 1.262 176.955 175.800 -0.178 0.000 1.126 98 F CA -1.131 56.786 58.000 -0.139 0.000 1.135 98 F CB 0.187 39.127 39.000 -0.099 0.000 1.127 98 F HN -0.000 nan 8.300 nan 0.000 0.559 99 R N 4.496 124.906 120.500 -0.150 0.000 3.955 99 R HA 0.087 4.429 4.340 0.004 0.000 0.170 99 R C -0.514 175.735 176.300 -0.085 0.000 1.821 99 R CA 0.380 56.248 56.100 -0.387 0.000 1.329 99 R CB -0.585 28.992 30.300 -1.205 0.000 1.345 99 R HN 0.538 nan 8.270 nan 0.000 0.763 100 M N 1.218 120.769 119.600 -0.081 0.000 2.031 100 M HA 0.071 4.553 4.480 0.004 0.000 0.273 100 M C -0.155 176.082 176.300 -0.105 0.000 0.904 100 M CA -0.464 54.707 55.300 -0.215 0.000 0.963 100 M CB 1.801 34.057 32.600 -0.573 0.000 1.707 100 M HN 0.143 nan 8.290 nan 0.000 0.427 101 D N 1.151 121.464 120.400 -0.146 0.000 2.354 101 D HA -0.003 4.639 4.640 0.004 0.000 0.209 101 D C -0.477 175.502 176.300 -0.536 0.000 1.015 101 D CA 0.823 54.669 54.000 -0.256 0.000 0.867 101 D CB 0.188 40.814 40.800 -0.289 0.000 0.933 101 D HN 0.371 nan 8.370 nan 0.000 0.520 102 Y N -1.360 118.875 120.300 -0.108 0.000 2.504 102 Y HA 0.475 5.027 4.550 0.004 0.000 0.344 102 Y C -1.116 174.742 175.900 -0.071 0.000 1.023 102 Y CA -1.250 56.836 58.100 -0.024 0.000 1.020 102 Y CB 1.527 39.893 38.460 -0.156 0.000 1.282 102 Y HN -0.246 nan 8.280 nan 0.000 0.454 103 W N 0.804 122.147 121.300 0.071 0.000 2.915 103 W HA 0.696 5.358 4.660 0.004 0.000 0.337 103 W C 0.243 176.808 176.519 0.077 0.000 1.102 103 W CA -1.220 56.142 57.345 0.028 0.000 1.224 103 W CB 1.686 31.103 29.460 -0.071 0.000 1.416 103 W HN 0.710 nan 8.180 nan 0.000 0.503 104 G N 1.388 110.376 108.800 0.314 0.000 2.616 104 G HA2 0.227 4.189 3.960 0.004 0.000 0.268 104 G HA3 0.227 4.189 3.960 0.004 0.000 0.268 104 G C 0.772 175.891 174.900 0.365 0.000 1.213 104 G CA -0.346 44.908 45.100 0.258 0.000 0.926 104 G HN 0.540 nan 8.290 nan 0.000 0.523 105 Q N -0.278 119.680 119.800 0.263 0.000 2.297 105 Q HA 0.168 4.511 4.340 0.004 0.000 0.204 105 Q C 0.898 177.076 176.000 0.296 0.000 0.962 105 Q CA 1.182 57.136 55.803 0.252 0.000 0.879 105 Q CB -0.388 28.439 28.738 0.149 0.000 0.947 105 Q HN 1.868 nan 8.270 nan 0.000 0.462 106 G N 0.479 109.402 108.800 0.205 0.000 3.055 106 G HA2 -0.144 3.818 3.960 0.004 0.000 0.686 106 G HA3 -0.144 3.818 3.960 0.004 0.000 0.686 106 G C -1.016 173.859 174.900 -0.043 0.000 1.087 106 G CA -0.071 44.936 45.100 -0.156 0.000 0.779 106 G HN 0.322 nan 8.290 nan 0.000 0.599 107 T N 1.570 116.124 114.554 -0.000 0.000 2.829 107 T HA 0.605 4.957 4.350 0.004 0.000 0.280 107 T C -0.045 174.695 174.700 0.067 0.000 0.999 107 T CA -0.579 61.554 62.100 0.055 0.000 0.983 107 T CB 1.151 70.080 68.868 0.103 0.000 0.968 107 T HN 1.358 nan 8.240 nan 0.000 0.446 108 L N 6.608 127.858 121.223 0.045 0.000 2.290 108 L HA 0.654 4.996 4.340 0.004 0.000 0.284 108 L C -0.965 175.948 176.870 0.072 0.000 1.078 108 L CA -0.078 54.799 54.840 0.062 0.000 0.815 108 L CB 0.910 42.984 42.059 0.026 0.000 1.162 108 L HN 0.435 nan 8.230 nan 0.000 0.435 109 V N 4.424 124.424 119.914 0.142 0.000 2.409 109 V HA 0.509 4.632 4.120 0.004 0.000 0.291 109 V C -0.062 176.108 176.094 0.127 0.000 1.020 109 V CA -0.504 61.854 62.300 0.097 0.000 0.848 109 V CB 1.692 33.547 31.823 0.053 0.000 0.990 109 V HN 0.862 nan 8.190 nan 0.000 0.430 110 T N 4.407 119.008 114.554 0.079 0.000 2.779 110 T HA 0.592 4.944 4.350 0.004 0.000 0.280 110 T C -0.356 174.421 174.700 0.129 0.000 0.987 110 T CA -0.461 61.707 62.100 0.113 0.000 0.966 110 T CB 1.635 70.530 68.868 0.045 0.000 0.933 110 T HN 0.334 nan 8.240 nan 0.000 0.442 111 V N 2.928 122.941 119.914 0.165 0.000 2.325 111 V HA 0.726 4.849 4.120 0.004 0.000 0.280 111 V C -0.102 176.090 176.094 0.164 0.000 1.016 111 V CA -0.541 61.844 62.300 0.143 0.000 0.818 111 V CB 0.931 32.827 31.823 0.121 0.000 1.019 111 V HN 0.944 nan 8.190 nan 0.000 0.434 112 S N 2.539 118.350 115.700 0.186 0.000 2.550 112 S HA 0.426 4.898 4.470 0.004 0.000 0.270 112 S C 0.685 175.337 174.600 0.087 0.000 1.145 112 S CA 0.172 58.458 58.200 0.143 0.000 0.852 112 S CB 2.364 65.700 63.200 0.227 0.000 1.119 112 S HN 0.557 nan 8.310 nan 0.000 0.465 113 S N 1.822 117.522 115.700 -0.001 0.000 2.527 113 S HA 0.345 4.817 4.470 0.004 0.000 0.222 113 S C 0.815 175.381 174.600 -0.057 0.000 0.985 113 S CA 0.492 58.682 58.200 -0.016 0.000 0.921 113 S CB -0.619 62.562 63.200 -0.032 0.000 0.772 113 S HN 1.017 nan 8.310 nan 0.000 0.529 114 A N 1.411 124.128 122.820 -0.172 0.000 2.488 114 A HA 0.529 4.851 4.320 0.004 0.000 0.249 114 A C 0.518 178.076 177.584 -0.042 0.000 1.083 114 A CA -0.205 51.661 52.037 -0.285 0.000 0.768 114 A CB 0.229 18.738 19.000 -0.818 0.000 1.017 114 A HN 0.411 nan 8.150 nan 0.000 0.496 115 S N 0.771 116.485 115.700 0.024 0.000 2.603 115 S HA 0.306 4.779 4.470 0.004 0.000 0.268 115 S C 0.803 175.564 174.600 0.268 0.000 1.317 115 S CA -0.127 58.153 58.200 0.132 0.000 1.012 115 S CB 0.863 64.109 63.200 0.076 0.000 0.926 115 S HN 0.913 nan 8.310 nan 0.000 0.539 116 T N 1.800 116.509 114.554 0.259 0.000 2.905 116 T HA 0.143 4.495 4.350 0.004 0.000 0.299 116 T C -0.358 174.485 174.700 0.239 0.000 1.024 116 T CA 0.429 62.690 62.100 0.268 0.000 1.151 116 T CB -0.332 68.629 68.868 0.155 0.000 0.987 116 T HN 0.604 nan 8.240 nan 0.000 0.535 117 K N 3.106 123.688 120.400 0.304 0.000 2.542 117 K HA 0.581 4.903 4.320 0.004 0.000 0.259 117 K C -0.056 176.701 176.600 0.261 0.000 0.932 117 K CA -0.837 55.590 56.287 0.233 0.000 0.820 117 K CB 1.475 34.085 32.500 0.184 0.000 1.345 117 K HN 0.734 nan 8.250 nan 0.000 0.432 118 G N 2.833 111.748 108.800 0.192 0.000 2.507 118 G HA2 0.417 4.379 3.960 0.004 0.000 0.271 118 G HA3 0.417 4.379 3.960 0.004 0.000 0.271 118 G C -2.482 172.457 174.900 0.065 0.000 1.189 118 G CA -1.168 44.028 45.100 0.160 0.000 0.859 118 G HN 0.442 nan 8.290 nan 0.000 0.542 119 P HA 0.262 nan 4.420 nan 0.000 0.284 119 P C -0.543 176.696 177.300 -0.102 0.000 1.253 119 P CA -0.401 62.681 63.100 -0.029 0.000 0.800 119 P CB 1.552 33.168 31.700 -0.140 0.000 0.961 120 S N 1.307 116.913 115.700 -0.156 0.000 2.438 120 S HA 0.321 4.793 4.470 0.004 0.000 0.293 120 S C 0.102 174.266 174.600 -0.727 0.000 1.141 120 S CA -0.572 57.380 58.200 -0.414 0.000 1.080 120 S CB 0.409 63.387 63.200 -0.371 0.000 0.978 120 S HN 0.191 nan 8.310 nan 0.000 0.479 121 V N 5.170 124.675 119.914 -0.682 0.000 2.370 121 V HA 0.506 4.628 4.120 0.004 0.000 0.279 121 V C -0.963 174.830 176.094 -0.503 0.000 1.029 121 V CA -0.476 61.531 62.300 -0.487 0.000 0.870 121 V CB 0.280 31.952 31.823 -0.251 0.000 0.984 121 V HN 0.704 nan 8.190 nan 0.000 0.451 122 F N 6.231 126.199 119.950 0.030 0.000 2.507 122 F HA 0.580 5.109 4.527 0.004 0.000 0.325 122 F C -2.188 173.646 175.800 0.058 0.000 1.116 122 F CA -3.086 54.938 58.000 0.040 0.000 0.930 122 F CB 2.058 41.083 39.000 0.042 0.000 1.146 122 F HN 0.289 nan 8.300 nan 0.000 0.447 123 P HA 0.190 nan 4.420 nan 0.000 0.276 123 P C -0.849 176.560 177.300 0.181 0.000 1.230 123 P CA -0.074 63.144 63.100 0.197 0.000 0.776 123 P CB 1.048 32.846 31.700 0.163 0.000 0.888 124 L N 2.687 124.020 121.223 0.183 0.000 2.288 124 L HA 0.452 4.795 4.340 0.004 0.000 0.283 124 L C 0.941 177.880 176.870 0.114 0.000 1.072 124 L CA -0.826 54.095 54.840 0.135 0.000 0.862 124 L CB 0.590 42.731 42.059 0.137 0.000 1.245 124 L HN 0.347 nan 8.230 nan 0.000 0.432 125 A N 5.883 128.756 122.820 0.088 0.000 2.409 125 A HA 0.531 4.853 4.320 0.004 0.000 0.262 125 A C -2.158 175.452 177.584 0.044 0.000 1.113 125 A CA -1.125 50.957 52.037 0.075 0.000 0.790 125 A CB -0.222 18.818 19.000 0.066 0.000 1.046 125 A HN 0.418 nan 8.150 nan 0.000 0.496 126 P HA 0.198 nan 4.420 nan 0.000 0.276 126 P C -0.199 177.107 177.300 0.010 0.000 1.253 126 P CA 0.178 63.276 63.100 -0.002 0.000 0.766 126 P CB 1.070 32.749 31.700 -0.035 0.000 0.845 127 S N 1.287 116.990 115.700 0.006 0.000 2.851 127 S HA 0.374 4.846 4.470 0.004 0.000 0.317 127 S C 1.429 176.031 174.600 0.003 0.000 1.144 127 S CA -0.023 58.183 58.200 0.009 0.000 0.862 127 S CB 0.561 63.768 63.200 0.012 0.000 1.259 127 S HN 0.310 nan 8.310 nan 0.000 0.564 128 S N 1.075 116.778 115.700 0.005 0.000 2.383 128 S HA -0.093 4.379 4.470 0.004 0.000 0.229 128 S C 1.315 175.915 174.600 0.000 0.000 1.030 128 S CA 0.775 58.976 58.200 0.003 0.000 1.002 128 S CB -0.611 62.592 63.200 0.004 0.000 0.829 128 S HN 0.649 nan 8.310 nan 0.000 0.467 129 K N 1.841 122.242 120.400 0.001 0.000 2.459 129 K HA 0.176 4.498 4.320 0.004 0.000 0.193 129 K C 1.659 178.258 176.600 -0.001 0.000 1.030 129 K CA 0.863 57.150 56.287 0.000 0.000 1.026 129 K CB -0.219 32.282 32.500 0.001 0.000 0.809 129 K HN 0.621 nan 8.250 nan 0.000 0.504 130 S N 0.212 115.911 115.700 -0.002 0.000 2.575 130 S HA 0.052 4.524 4.470 0.004 0.000 0.237 130 S C 0.312 174.903 174.600 -0.015 0.000 0.975 130 S CA -0.666 57.530 58.200 -0.006 0.000 0.960 130 S CB -0.240 62.956 63.200 -0.006 0.000 0.822 130 S HN 0.172 nan 8.310 nan 0.000 0.472 131 T N -0.457 114.090 114.554 -0.012 0.000 2.823 131 T HA 0.610 4.963 4.350 0.004 0.000 0.279 131 T C -0.290 174.404 174.700 -0.011 0.000 0.998 131 T CA -0.656 61.435 62.100 -0.015 0.000 0.994 131 T CB 1.652 70.513 68.868 -0.011 0.000 0.960 131 T HN 0.072 nan 8.240 nan 0.000 0.448 132 S N 2.284 117.977 115.700 -0.012 0.000 2.217 132 S HA 0.597 5.069 4.470 0.004 0.000 0.168 132 S C 1.094 175.689 174.600 -0.008 0.000 1.526 132 S CA 0.380 58.575 58.200 -0.009 0.000 1.150 132 S CB -1.242 61.953 63.200 -0.008 0.000 1.158 132 S HN 1.685 nan 8.310 nan 0.000 0.473 133 G N 2.865 111.661 108.800 -0.006 0.000 2.728 133 G HA2 -0.225 3.738 3.960 0.004 0.000 0.269 133 G HA3 -0.225 3.738 3.960 0.004 0.000 0.269 133 G C 0.751 175.648 174.900 -0.006 0.000 1.334 133 G CA -0.003 45.094 45.100 -0.005 0.000 0.974 133 G HN 1.355 nan 8.290 nan 0.000 0.550 134 G N 0.257 109.053 108.800 -0.006 0.000 3.337 134 G HA2 0.479 4.441 3.960 0.004 0.000 0.246 134 G HA3 0.479 4.441 3.960 0.004 0.000 0.246 134 G C 0.306 175.199 174.900 -0.013 0.000 1.131 134 G CA 1.450 46.546 45.100 -0.006 0.000 0.773 134 G HN 0.961 nan 8.290 nan 0.000 0.544 135 T N 1.062 115.605 114.554 -0.019 0.000 2.786 135 T HA 0.644 4.996 4.350 0.004 0.000 0.283 135 T C -0.080 174.594 174.700 -0.042 0.000 0.992 135 T CA -0.206 61.873 62.100 -0.034 0.000 0.954 135 T CB 1.794 70.641 68.868 -0.034 0.000 0.934 135 T HN 0.262 nan 8.240 nan 0.000 0.440 136 A N 2.563 125.344 122.820 -0.064 0.000 2.306 136 A HA 0.867 5.189 4.320 0.004 0.000 0.314 136 A C 0.181 177.698 177.584 -0.111 0.000 1.164 136 A CA -0.802 51.192 52.037 -0.073 0.000 0.822 136 A CB 0.604 19.561 19.000 -0.072 0.000 1.130 136 A HN 0.992 nan 8.150 nan 0.000 0.496 137 A N 1.374 124.142 122.820 -0.087 0.000 2.306 137 A HA 0.703 5.025 4.320 0.004 0.000 0.314 137 A C -0.384 177.130 177.584 -0.117 0.000 1.164 137 A CA -0.360 51.615 52.037 -0.103 0.000 0.822 137 A CB 0.159 19.135 19.000 -0.040 0.000 1.130 137 A HN 1.842 nan 8.150 nan 0.000 0.496 138 L N -0.189 120.919 121.223 -0.191 0.000 2.359 138 L HA 1.090 5.433 4.340 0.004 0.000 0.256 138 L C 0.005 176.808 176.870 -0.110 0.000 1.026 138 L CA -0.084 54.673 54.840 -0.138 0.000 0.828 138 L CB 1.560 43.497 42.059 -0.203 0.000 1.406 138 L HN 1.171 nan 8.230 nan 0.000 0.413 139 G N -1.192 107.687 108.800 0.132 0.000 2.554 139 G HA2 0.591 4.554 3.960 0.004 0.000 0.306 139 G HA3 0.591 4.554 3.960 0.004 0.000 0.306 139 G C -1.979 173.229 174.900 0.513 0.000 1.320 139 G CA -0.419 44.914 45.100 0.388 0.000 0.800 139 G HN 0.840 nan 8.290 nan 0.000 0.481 140 c N -0.583 118.298 118.600 0.469 0.000 2.712 140 c HA 0.736 5.308 4.570 0.004 0.000 0.308 140 c C -0.648 173.568 174.090 0.210 0.000 1.201 140 c CA -0.633 55.843 56.329 0.245 0.000 1.554 140 c CB 1.159 43.701 42.510 0.052 0.000 2.117 140 c HN 0.754 nan 8.230 nan 0.000 0.480 141 L N 3.583 124.922 121.223 0.193 0.000 2.272 141 L HA 0.624 4.966 4.340 0.004 0.000 0.289 141 L C -0.475 176.473 176.870 0.131 0.000 1.032 141 L CA 0.024 54.982 54.840 0.197 0.000 0.810 141 L CB 1.162 43.376 42.059 0.258 0.000 1.205 141 L HN 0.523 nan 8.230 nan 0.000 0.422 142 V N 6.186 126.169 119.914 0.116 0.000 2.247 142 V HA 0.369 4.491 4.120 0.004 0.000 0.262 142 V C 0.329 176.534 176.094 0.183 0.000 1.096 142 V CA -0.600 61.736 62.300 0.061 0.000 0.895 142 V CB 0.340 32.162 31.823 -0.002 0.000 1.141 142 V HN 0.724 nan 8.190 nan 0.000 0.478 143 K N 2.411 122.896 120.400 0.143 0.000 2.118 143 K HA 0.377 4.699 4.320 0.004 0.000 0.254 143 K C -0.287 176.419 176.600 0.177 0.000 0.961 143 K CA -0.548 55.857 56.287 0.197 0.000 0.876 143 K CB 0.830 33.485 32.500 0.258 0.000 1.077 143 K HN 0.591 nan 8.250 nan 0.000 0.440 144 D N 1.909 122.389 120.400 0.133 0.000 2.746 144 D HA -0.228 4.415 4.640 0.004 0.000 0.241 144 D C -1.128 175.247 176.300 0.126 0.000 1.140 144 D CA 1.136 55.184 54.000 0.079 0.000 0.707 144 D CB -1.477 39.371 40.800 0.081 0.000 1.034 144 D HN 0.473 nan 8.370 nan 0.000 0.423 145 Y N -1.555 118.784 120.300 0.065 0.000 2.487 145 Y HA 0.776 5.328 4.550 0.004 0.000 0.337 145 Y C -0.947 175.106 175.900 0.256 0.000 1.076 145 Y CA -1.667 56.435 58.100 0.003 0.000 1.115 145 Y CB 1.512 39.793 38.460 -0.298 0.000 1.235 145 Y HN -0.056 nan 8.280 nan 0.000 0.468 146 F N 4.404 124.464 119.950 0.184 0.000 2.615 146 F HA 0.651 5.180 4.527 0.004 0.000 0.312 146 F C -2.836 173.206 175.800 0.404 0.000 1.119 146 F CA -2.402 55.751 58.000 0.256 0.000 0.979 146 F CB 2.459 41.519 39.000 0.099 0.000 1.266 146 F HN 0.448 nan 8.300 nan 0.000 0.444 147 P HA 0.237 nan 4.420 nan 0.000 0.317 147 P C -0.913 176.426 177.300 0.065 0.000 1.307 147 P CA -0.264 62.473 63.100 -0.606 0.000 0.749 147 P CB 1.026 32.316 31.700 -0.683 0.000 1.377 148 E N -0.043 120.087 120.200 -0.117 0.000 2.392 148 E HA 0.225 4.577 4.350 0.004 0.000 0.256 148 E C -1.774 174.842 176.600 0.026 0.000 1.145 148 E CA -1.072 55.305 56.400 -0.038 0.000 0.929 148 E CB -0.292 29.240 29.700 -0.280 0.000 0.998 148 E HN 0.437 nan 8.360 nan 0.000 0.442 149 P HA 0.325 nan 4.420 nan 0.000 0.288 149 P C -1.104 176.239 177.300 0.071 0.000 1.297 149 P CA -0.591 62.536 63.100 0.046 0.000 0.864 149 P CB 1.236 32.934 31.700 -0.004 0.000 1.237 150 V N -0.104 119.761 119.914 -0.082 0.000 2.864 150 V HA 0.619 4.742 4.120 0.004 0.000 0.314 150 V C -0.309 175.715 176.094 -0.118 0.000 1.073 150 V CA -0.357 61.829 62.300 -0.189 0.000 0.956 150 V CB 2.185 33.615 31.823 -0.655 0.000 1.023 150 V HN 0.924 nan 8.190 nan 0.000 0.435 151 T N 2.155 116.650 114.554 -0.098 0.000 2.856 151 T HA 0.823 5.175 4.350 0.004 0.000 0.283 151 T C -1.027 173.617 174.700 -0.092 0.000 1.008 151 T CA -0.649 61.408 62.100 -0.072 0.000 0.997 151 T CB 1.596 70.434 68.868 -0.050 0.000 0.992 151 T HN 0.462 nan 8.240 nan 0.000 0.454 152 V N 2.833 122.704 119.914 -0.071 0.000 2.588 152 V HA 0.791 4.913 4.120 0.004 0.000 0.304 152 V C 0.007 176.058 176.094 -0.071 0.000 1.042 152 V CA -0.804 61.432 62.300 -0.107 0.000 0.877 152 V CB 1.688 33.460 31.823 -0.086 0.000 0.996 152 V HN 1.284 nan 8.190 nan 0.000 0.425 153 S N 2.038 117.653 115.700 -0.141 0.000 2.667 153 S HA 0.835 5.307 4.470 0.004 0.000 0.292 153 S C -1.745 172.749 174.600 -0.176 0.000 1.126 153 S CA -0.875 57.297 58.200 -0.046 0.000 0.881 153 S CB 1.946 65.141 63.200 -0.009 0.000 1.132 153 S HN 0.558 nan 8.310 nan 0.000 0.492 154 W N 0.754 122.063 121.300 0.016 0.000 2.683 154 W HA 0.529 5.192 4.660 0.004 0.000 0.329 154 W C -0.330 176.215 176.519 0.044 0.000 1.037 154 W CA -0.136 57.235 57.345 0.044 0.000 1.232 154 W CB 1.003 30.499 29.460 0.060 0.000 1.390 154 W HN 0.879 nan 8.180 nan 0.000 0.465 155 N N 1.680 120.524 118.700 0.239 0.000 2.735 155 N HA -0.233 4.509 4.740 0.004 0.000 0.248 155 N C -0.022 175.528 175.510 0.066 0.000 1.083 155 N CA 1.579 54.708 53.050 0.131 0.000 0.703 155 N CB -1.735 36.834 38.487 0.136 0.000 1.005 155 N HN 0.429 nan 8.380 nan 0.000 0.550 156 S N -1.958 113.762 115.700 0.033 0.000 3.628 156 S HA -0.053 4.420 4.470 0.004 0.000 0.373 156 S C 1.344 175.960 174.600 0.027 0.000 0.968 156 S CA 1.657 59.862 58.200 0.010 0.000 1.215 156 S CB -1.562 61.637 63.200 -0.002 0.000 0.912 156 S HN 1.661 nan 8.310 nan 0.000 0.495 157 G N -0.624 108.208 108.800 0.053 0.000 2.184 157 G HA2 -0.209 3.753 3.960 0.004 0.000 0.264 157 G HA3 -0.209 3.753 3.960 0.004 0.000 0.264 157 G C 0.942 175.879 174.900 0.061 0.000 0.975 157 G CA 1.015 46.149 45.100 0.056 0.000 0.642 157 G HN 1.649 nan 8.290 nan 0.000 0.536 158 A N -0.729 122.133 122.820 0.071 0.000 1.854 158 A HA 0.483 4.805 4.320 0.004 0.000 0.214 158 A C 1.372 179.001 177.584 0.075 0.000 1.192 158 A CA 1.685 53.758 52.037 0.060 0.000 0.611 158 A CB -0.055 18.975 19.000 0.050 0.000 0.832 158 A HN 1.305 nan 8.150 nan 0.000 0.442 159 L N 1.377 122.675 121.223 0.124 0.000 2.268 159 L HA 0.374 4.716 4.340 0.004 0.000 0.289 159 L C 1.087 178.017 176.870 0.100 0.000 1.064 159 L CA 0.967 55.877 54.840 0.117 0.000 0.824 159 L CB 0.990 43.155 42.059 0.177 0.000 1.202 159 L HN 0.386 nan 8.230 nan 0.000 0.433 160 T N -0.876 113.701 114.554 0.040 0.000 2.987 160 T HA 0.183 4.535 4.350 0.004 0.000 0.248 160 T C 0.879 175.552 174.700 -0.045 0.000 0.997 160 T CA 0.183 62.292 62.100 0.016 0.000 1.013 160 T CB -0.031 68.847 68.868 0.016 0.000 1.077 160 T HN 0.436 nan 8.240 nan 0.000 0.483 161 S N 0.614 116.283 115.700 -0.053 0.000 2.545 161 S HA 0.489 4.962 4.470 0.004 0.000 0.275 161 S C 1.360 175.875 174.600 -0.142 0.000 1.299 161 S CA 0.495 58.645 58.200 -0.083 0.000 1.048 161 S CB -0.025 63.145 63.200 -0.051 0.000 0.938 161 S HN 1.264 nan 8.310 nan 0.000 0.496 162 G N 2.683 111.362 108.800 -0.201 0.000 2.147 162 G HA2 -0.196 3.767 3.960 0.004 0.000 0.244 162 G HA3 -0.196 3.767 3.960 0.004 0.000 0.244 162 G C -0.094 174.531 174.900 -0.458 0.000 1.005 162 G CA 0.141 45.074 45.100 -0.278 0.000 0.713 162 G HN 0.843 nan 8.290 nan 0.000 0.515 163 V N 2.400 122.027 119.914 -0.479 0.000 2.394 163 V HA 0.528 4.650 4.120 0.004 0.000 0.282 163 V C 0.006 175.749 176.094 -0.585 0.000 1.031 163 V CA -0.854 61.191 62.300 -0.426 0.000 0.881 163 V CB 1.442 33.164 31.823 -0.168 0.000 0.982 163 V HN 0.369 nan 8.190 nan 0.000 0.451 164 H N 2.430 121.424 119.070 -0.128 0.000 2.708 164 H HA 0.373 4.931 4.556 0.004 0.000 0.320 164 H C -0.387 174.807 175.328 -0.223 0.000 0.991 164 H CA -0.457 55.435 56.048 -0.259 0.000 1.243 164 H CB 1.743 31.231 29.762 -0.457 0.000 1.446 164 H HN 0.490 nan 8.280 nan 0.000 0.502 165 T N 4.951 119.472 114.554 -0.055 0.000 2.733 165 T HA 0.243 4.596 4.350 0.004 0.000 0.294 165 T C 0.410 175.103 174.700 -0.012 0.000 0.956 165 T CA -0.439 61.689 62.100 0.048 0.000 0.987 165 T CB 0.020 68.939 68.868 0.085 0.000 0.920 165 T HN 0.195 nan 8.240 nan 0.000 0.470 166 F N 3.854 123.881 119.950 0.128 0.000 2.410 166 F HA 0.352 4.881 4.527 0.004 0.000 0.334 166 F C -1.518 174.341 175.800 0.097 0.000 1.134 166 F CA -2.104 55.959 58.000 0.105 0.000 1.227 166 F CB 0.079 39.138 39.000 0.099 0.000 1.194 166 F HN 0.363 nan 8.300 nan 0.000 0.571 167 P HA 0.113 nan 4.420 nan 0.000 0.268 167 P C -1.175 176.247 177.300 0.204 0.000 1.208 167 P CA -0.246 62.966 63.100 0.187 0.000 0.777 167 P CB 0.432 32.226 31.700 0.158 0.000 0.875 168 A N 2.243 125.161 122.820 0.163 0.000 2.363 168 A HA 0.431 4.753 4.320 0.004 0.000 0.270 168 A C -0.341 177.371 177.584 0.214 0.000 1.121 168 A CA -0.305 51.846 52.037 0.191 0.000 0.800 168 A CB 0.081 19.138 19.000 0.095 0.000 1.052 168 A HN 0.355 nan 8.150 nan 0.000 0.493 169 V N 3.611 123.657 119.914 0.219 0.000 2.435 169 V HA 0.244 4.366 4.120 0.004 0.000 0.290 169 V C -0.090 176.110 176.094 0.177 0.000 1.030 169 V CA -0.616 61.791 62.300 0.179 0.000 0.881 169 V CB 1.309 33.194 31.823 0.102 0.000 0.983 169 V HN 0.802 nan 8.190 nan 0.000 0.445 170 L N 5.666 126.967 121.223 0.130 0.000 2.385 170 L HA 0.282 4.624 4.340 0.004 0.000 0.281 170 L C 0.508 177.329 176.870 -0.082 0.000 1.106 170 L CA 0.743 55.531 54.840 -0.086 0.000 0.856 170 L CB 0.364 42.354 42.059 -0.115 0.000 1.186 170 L HN 0.714 nan 8.230 nan 0.000 0.453 171 Q N 1.974 121.703 119.800 -0.118 0.000 2.471 171 Q HA 0.070 4.413 4.340 0.004 0.000 0.223 171 Q C 1.345 177.285 176.000 -0.100 0.000 1.045 171 Q CA 0.445 56.199 55.803 -0.082 0.000 0.956 171 Q CB 0.728 29.424 28.738 -0.070 0.000 1.249 171 Q HN 0.780 nan 8.270 nan 0.000 0.549 172 S N 0.215 115.873 115.700 -0.070 0.000 2.402 172 S HA -0.171 4.301 4.470 0.004 0.000 0.233 172 S C 1.571 176.115 174.600 -0.093 0.000 1.030 172 S CA 1.898 60.056 58.200 -0.069 0.000 1.003 172 S CB -0.239 62.933 63.200 -0.048 0.000 0.813 172 S HN 0.669 nan 8.310 nan 0.000 0.477 173 S N -0.327 115.309 115.700 -0.107 0.000 2.515 173 S HA 0.331 4.803 4.470 0.004 0.000 0.231 173 S C 1.744 176.223 174.600 -0.201 0.000 0.987 173 S CA 0.788 58.911 58.200 -0.127 0.000 0.936 173 S CB -0.598 62.539 63.200 -0.105 0.000 0.766 173 S HN 1.329 nan 8.310 nan 0.000 0.528 174 G N 0.636 109.288 108.800 -0.247 0.000 2.175 174 G HA2 -0.206 3.757 3.960 0.004 0.000 0.244 174 G HA3 -0.206 3.757 3.960 0.004 0.000 0.244 174 G C -0.093 174.474 174.900 -0.554 0.000 0.982 174 G CA 0.150 45.023 45.100 -0.379 0.000 0.641 174 G HN 0.503 nan 8.290 nan 0.000 0.527 175 L N 0.064 121.050 121.223 -0.395 0.000 2.334 175 L HA 0.680 5.023 4.340 0.004 0.000 0.275 175 L C 0.724 177.390 176.870 -0.340 0.000 1.036 175 L CA -1.501 53.152 54.840 -0.313 0.000 0.807 175 L CB 0.800 42.767 42.059 -0.154 0.000 1.231 175 L HN 0.055 nan 8.230 nan 0.000 0.438 176 Y N 0.485 120.641 120.300 -0.241 0.000 2.295 176 Y HA 0.415 4.968 4.550 0.004 0.000 0.331 176 Y C 0.666 176.344 175.900 -0.369 0.000 1.311 176 Y CA -0.030 57.805 58.100 -0.441 0.000 1.430 176 Y CB 1.413 39.308 38.460 -0.942 0.000 1.339 176 Y HN 0.525 nan 8.280 nan 0.000 0.552 177 S N 1.693 117.420 115.700 0.045 0.000 2.548 177 S HA 0.731 5.203 4.470 0.004 0.000 0.278 177 S C -1.964 172.781 174.600 0.241 0.000 1.150 177 S CA -0.708 57.593 58.200 0.169 0.000 0.907 177 S CB 0.387 63.653 63.200 0.111 0.000 1.108 177 S HN 0.691 nan 8.310 nan 0.000 0.459 178 L N 0.990 122.388 121.223 0.292 0.000 2.600 178 L HA 0.968 5.310 4.340 0.004 0.000 0.257 178 L C -0.808 176.196 176.870 0.224 0.000 1.048 178 L CA -0.522 54.470 54.840 0.254 0.000 0.869 178 L CB 1.428 43.665 42.059 0.297 0.000 1.482 178 L HN 0.451 nan 8.230 nan 0.000 0.408 179 S N 0.021 115.870 115.700 0.248 0.000 2.536 179 S HA 0.795 5.268 4.470 0.004 0.000 0.298 179 S C -0.900 173.954 174.600 0.424 0.000 1.083 179 S CA -0.601 57.763 58.200 0.275 0.000 0.995 179 S CB 1.684 64.996 63.200 0.187 0.000 1.058 179 S HN 0.845 nan 8.310 nan 0.000 0.488 180 S N 1.824 117.754 115.700 0.384 0.000 2.473 180 S HA 0.753 5.225 4.470 0.004 0.000 0.307 180 S C -0.611 174.271 174.600 0.470 0.000 1.094 180 S CA -0.617 57.845 58.200 0.436 0.000 1.070 180 S CB 0.443 63.910 63.200 0.445 0.000 1.019 180 S HN 0.725 nan 8.310 nan 0.000 0.480 181 V N 2.567 122.681 119.914 0.333 0.000 2.914 181 V HA 0.998 5.120 4.120 0.004 0.000 0.314 181 V C -0.689 175.330 176.094 -0.126 0.000 1.084 181 V CA -0.674 61.720 62.300 0.157 0.000 0.963 181 V CB 1.486 33.467 31.823 0.262 0.000 1.025 181 V HN 0.693 nan 8.190 nan 0.000 0.432 182 V N 2.525 122.230 119.914 -0.347 0.000 3.012 182 V HA 0.805 4.927 4.120 0.004 0.000 0.307 182 V C -0.162 175.717 176.094 -0.359 0.000 1.166 182 V CA 0.407 62.413 62.300 -0.489 0.000 0.974 182 V CB 2.867 34.113 31.823 -0.961 0.000 1.040 182 V HN 1.396 nan 8.190 nan 0.000 0.428 183 T N 3.163 117.558 114.554 -0.266 0.000 2.771 183 T HA 0.784 5.136 4.350 0.004 0.000 0.281 183 T C -0.490 174.074 174.700 -0.226 0.000 0.982 183 T CA -0.396 61.586 62.100 -0.196 0.000 0.978 183 T CB 1.257 70.068 68.868 -0.095 0.000 0.930 183 T HN 1.386 nan 8.240 nan 0.000 0.447 184 V N -0.434 119.336 119.914 -0.241 0.000 3.040 184 V HA 0.833 4.955 4.120 0.004 0.000 0.312 184 V C -3.180 172.852 176.094 -0.104 0.000 1.115 184 V CA -3.411 58.763 62.300 -0.211 0.000 0.998 184 V CB 1.708 33.264 31.823 -0.444 0.000 1.042 184 V HN 0.615 nan 8.190 nan 0.000 0.433 185 P HA 0.254 nan 4.420 nan 0.000 0.268 185 P C 0.755 178.057 177.300 0.003 0.000 1.204 185 P CA 0.310 63.407 63.100 -0.005 0.000 0.768 185 P CB 0.968 32.682 31.700 0.024 0.000 0.842 186 S N 1.715 117.413 115.700 -0.003 0.000 2.399 186 S HA -0.151 4.321 4.470 0.004 0.000 0.231 186 S C 1.882 176.499 174.600 0.029 0.000 1.022 186 S CA 1.844 60.048 58.200 0.006 0.000 0.983 186 S CB -0.724 62.476 63.200 0.001 0.000 0.803 186 S HN 0.674 nan 8.310 nan 0.000 0.480 187 S N 2.102 117.820 115.700 0.030 0.000 2.400 187 S HA -0.141 4.331 4.470 0.004 0.000 0.232 187 S C 1.992 176.625 174.600 0.056 0.000 1.025 187 S CA 1.339 59.561 58.200 0.036 0.000 0.993 187 S CB -0.769 62.447 63.200 0.027 0.000 0.808 187 S HN 0.648 nan 8.310 nan 0.000 0.478 188 S N 2.307 118.057 115.700 0.084 0.000 2.453 188 S HA 0.108 4.580 4.470 0.004 0.000 0.231 188 S C 1.818 176.521 174.600 0.172 0.000 1.005 188 S CA 0.580 58.857 58.200 0.129 0.000 0.949 188 S CB -0.906 62.418 63.200 0.207 0.000 0.774 188 S HN 0.537 nan 8.310 nan 0.000 0.510 189 L N 1.071 122.392 121.223 0.165 0.000 2.129 189 L HA -0.053 4.290 4.340 0.004 0.000 0.212 189 L C 2.873 179.812 176.870 0.116 0.000 1.087 189 L CA 1.358 56.302 54.840 0.172 0.000 0.757 189 L CB -1.107 41.013 42.059 0.101 0.000 0.896 189 L HN 0.573 nan 8.230 nan 0.000 0.434 190 G N -0.754 108.091 108.800 0.075 0.000 2.426 190 G HA2 -0.178 3.784 3.960 0.004 0.000 0.214 190 G HA3 -0.178 3.784 3.960 0.004 0.000 0.214 190 G C 1.625 176.546 174.900 0.035 0.000 1.156 190 G CA 0.949 46.079 45.100 0.050 0.000 0.802 190 G HN 0.433 nan 8.290 nan 0.000 0.534 191 T N -2.843 111.729 114.554 0.029 0.000 3.081 191 T HA 0.254 4.606 4.350 0.004 0.000 0.255 191 T C 0.742 175.428 174.700 -0.023 0.000 1.113 191 T CA 0.273 62.377 62.100 0.006 0.000 1.082 191 T CB 0.301 69.173 68.868 0.006 0.000 0.939 191 T HN 0.318 nan 8.240 nan 0.000 0.506 192 Q N 1.553 121.331 119.800 -0.036 0.000 2.315 192 Q HA 0.479 4.821 4.340 0.004 0.000 0.273 192 Q C -1.195 174.700 176.000 -0.175 0.000 1.053 192 Q CA -0.714 54.996 55.803 -0.154 0.000 0.817 192 Q CB 2.131 30.721 28.738 -0.246 0.000 1.326 192 Q HN 0.398 nan 8.270 nan 0.000 0.423 193 T N 0.117 114.555 114.554 -0.193 0.000 2.902 193 T HA 0.570 4.922 4.350 0.004 0.000 0.283 193 T C -0.891 173.678 174.700 -0.218 0.000 1.009 193 T CA -0.322 61.724 62.100 -0.090 0.000 1.051 193 T CB 0.703 69.570 68.868 -0.001 0.000 0.999 193 T HN 0.425 nan 8.240 nan 0.000 0.474 194 Y N 1.013 121.392 120.300 0.132 0.000 2.341 194 Y HA 0.651 5.203 4.550 0.004 0.000 0.338 194 Y C 0.021 176.093 175.900 0.286 0.000 0.965 194 Y CA -1.214 57.024 58.100 0.230 0.000 1.108 194 Y CB 1.575 40.170 38.460 0.225 0.000 1.180 194 Y HN 0.583 nan 8.280 nan 0.000 0.458 195 I N 3.760 124.559 120.570 0.382 0.000 2.545 195 I HA 0.381 4.553 4.170 0.004 0.000 0.292 195 I C -0.738 175.272 176.117 -0.177 0.000 1.040 195 I CA -0.985 60.382 61.300 0.111 0.000 1.068 195 I CB 1.551 39.565 38.000 0.023 0.000 1.251 195 I HN 0.665 nan 8.210 nan 0.000 0.424 196 c N 2.919 121.138 118.600 -0.634 0.000 2.330 196 c HA 0.598 5.171 4.570 0.004 0.000 0.344 196 c C -0.279 173.494 174.090 -0.528 0.000 1.273 196 c CA -0.813 54.846 56.329 -1.116 0.000 1.879 196 c CB -0.467 41.113 42.510 -1.550 0.000 2.376 196 c HN 0.795 nan 8.230 nan 0.000 0.534 197 N N 1.994 120.437 118.700 -0.428 0.000 2.444 197 N HA 0.564 5.307 4.740 0.004 0.000 0.262 197 N C -1.084 174.289 175.510 -0.227 0.000 0.974 197 N CA -0.490 52.413 53.050 -0.244 0.000 0.933 197 N CB 1.746 40.138 38.487 -0.158 0.000 1.137 197 N HN 0.634 nan 8.380 nan 0.000 0.498 198 V N 2.120 121.920 119.914 -0.189 0.000 2.378 198 V HA 0.345 4.468 4.120 0.004 0.000 0.288 198 V C -0.370 175.653 176.094 -0.119 0.000 1.016 198 V CA -0.791 61.408 62.300 -0.169 0.000 0.840 198 V CB 1.055 32.766 31.823 -0.186 0.000 0.994 198 V HN 0.644 nan 8.190 nan 0.000 0.431 199 N N 2.504 121.145 118.700 -0.098 0.000 2.424 199 N HA 0.377 5.119 4.740 0.004 0.000 0.271 199 N C -0.995 174.500 175.510 -0.024 0.000 0.985 199 N CA -0.366 52.648 53.050 -0.060 0.000 0.921 199 N CB 0.813 39.264 38.487 -0.060 0.000 1.149 199 N HN 0.753 nan 8.380 nan 0.000 0.492 200 H N 2.194 121.189 119.070 -0.125 0.000 2.786 200 H HA 0.348 4.906 4.556 0.004 0.000 0.284 200 H C 0.549 175.837 175.328 -0.066 0.000 1.104 200 H CA -0.384 55.592 56.048 -0.121 0.000 1.339 200 H CB 0.684 30.368 29.762 -0.130 0.000 1.427 200 H HN 0.512 nan 8.280 nan 0.000 0.497 201 K N 3.673 123.891 120.400 -0.302 0.000 2.026 201 K HA -0.055 4.267 4.320 0.004 0.000 0.208 201 K C -0.878 175.540 176.600 -0.303 0.000 1.048 201 K CA 1.475 57.618 56.287 -0.240 0.000 0.929 201 K CB -0.612 31.791 32.500 -0.162 0.000 0.713 201 K HN 0.474 nan 8.250 nan 0.000 0.439 202 P HA -0.168 nan 4.420 nan 0.000 0.218 202 P C 0.957 178.144 177.300 -0.189 0.000 1.146 202 P CA 1.501 64.410 63.100 -0.318 0.000 0.813 202 P CB 0.075 31.569 31.700 -0.344 0.000 0.778 203 S N -3.013 112.566 115.700 -0.201 0.000 2.568 203 S HA 0.126 4.598 4.470 0.004 0.000 0.232 203 S C 0.633 175.234 174.600 0.003 0.000 0.975 203 S CA -0.424 57.785 58.200 0.015 0.000 0.949 203 S CB -0.950 62.377 63.200 0.213 0.000 0.829 203 S HN -0.023 nan 8.310 nan 0.000 0.479 204 N N 1.329 119.998 118.700 -0.051 0.000 2.708 204 N HA -0.121 4.621 4.740 0.004 0.000 0.249 204 N C -0.919 174.586 175.510 -0.010 0.000 1.097 204 N CA 1.340 54.370 53.050 -0.033 0.000 0.710 204 N CB -1.994 36.480 38.487 -0.022 0.000 1.032 204 N HN 0.519 nan 8.380 nan 0.000 0.551 205 T N 1.301 115.864 114.554 0.015 0.000 2.780 205 T HA 0.236 4.588 4.350 0.004 0.000 0.294 205 T C 0.753 175.447 174.700 -0.010 0.000 0.949 205 T CA 0.023 62.136 62.100 0.020 0.000 1.074 205 T CB 1.453 70.358 68.868 0.061 0.000 0.910 205 T HN 0.003 nan 8.240 nan 0.000 0.501 206 K N 3.403 123.788 120.400 -0.026 0.000 2.579 206 K HA 0.464 4.787 4.320 0.004 0.000 0.225 206 K C -1.210 175.358 176.600 -0.053 0.000 0.992 206 K CA -0.437 55.824 56.287 -0.043 0.000 1.018 206 K CB 1.382 33.858 32.500 -0.039 0.000 1.249 206 K HN 0.330 nan 8.250 nan 0.000 0.489 207 V N 2.678 122.548 119.914 -0.074 0.000 2.435 207 V HA 0.266 4.388 4.120 0.004 0.000 0.290 207 V C -0.495 175.535 176.094 -0.107 0.000 1.030 207 V CA -0.710 61.538 62.300 -0.086 0.000 0.881 207 V CB 1.732 33.492 31.823 -0.104 0.000 0.983 207 V HN 0.571 nan 8.190 nan 0.000 0.445 208 D N 4.070 124.416 120.400 -0.091 0.000 2.446 208 D HA 0.349 4.991 4.640 0.004 0.000 0.251 208 D C -0.371 175.878 176.300 -0.084 0.000 1.137 208 D CA -0.510 53.430 54.000 -0.100 0.000 0.890 208 D CB 1.958 42.716 40.800 -0.071 0.000 1.071 208 D HN 0.304 nan 8.370 nan 0.000 0.528 209 K N 1.351 121.684 120.400 -0.111 0.000 2.185 209 K HA 0.287 4.609 4.320 0.004 0.000 0.269 209 K C -0.354 176.230 176.600 -0.027 0.000 0.987 209 K CA -0.665 55.583 56.287 -0.066 0.000 0.865 209 K CB 1.486 33.939 32.500 -0.077 0.000 1.090 209 K HN 0.001 nan 8.250 nan 0.000 0.450 210 K N 2.744 123.160 120.400 0.027 0.000 2.258 210 K HA 0.296 4.618 4.320 0.004 0.000 0.284 210 K C -1.168 175.507 176.600 0.124 0.000 1.051 210 K CA -0.626 55.708 56.287 0.079 0.000 0.923 210 K CB 0.813 33.353 32.500 0.067 0.000 1.046 210 K HN 0.310 nan 8.250 nan 0.000 0.474 211 V N 4.999 125.034 119.914 0.203 0.000 2.311 211 V HA 0.264 4.386 4.120 0.004 0.000 0.275 211 V C -0.437 175.779 176.094 0.203 0.000 1.022 211 V CA -0.626 61.810 62.300 0.226 0.000 0.830 211 V CB 0.850 32.880 31.823 0.345 0.000 1.012 211 V HN 0.824 nan 8.190 nan 0.000 0.452 212 E N 5.505 125.792 120.200 0.145 0.000 2.244 212 E HA 0.530 4.882 4.350 0.004 0.000 0.266 212 E C -2.730 173.927 176.600 0.095 0.000 0.914 212 E CA -2.224 54.249 56.400 0.122 0.000 0.794 212 E CB 2.011 31.768 29.700 0.095 0.000 1.210 212 E HN 0.419 nan 8.360 nan 0.000 0.414 213 P HA 0.123 nan 4.420 nan 0.000 0.276 213 P C -0.414 176.916 177.300 0.049 0.000 1.230 213 P CA -0.059 63.077 63.100 0.059 0.000 0.776 213 P CB 0.393 32.124 31.700 0.052 0.000 0.888 214 K N 0.000 120.425 120.400 0.041 0.000 2.780 214 K HA 0.000 4.322 4.320 0.004 0.000 0.191 214 K CA 0.000 56.307 56.287 0.033 0.000 0.838 214 K CB 0.000 32.517 32.500 0.029 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543