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 1w3s_1_B DATA FIRST_RESID 3 DATA SEQUENCE SRTANRSGIV IRRRVTPAGD IIVTLLTPQG KLKAIARGXX XXXLSSSLNL DATA SEQUENCE FHHVGVQVYQ GPHNDLASVK QAVLEGALPT LAEPERYAFA HLMAEFADAL DATA SEQUENCE FQEGEFSEQA FDLFAASLRG VAHQPDPEWV ALVMSYKLLG LAGVIPQTAR DATA SEQUENCE CARCGAPDPE HPDPLGGQLL CSKCAALPPY PPAVLDFLRH AVRRTVRASF DATA SEQUENCE EQPVPSADRP ALWRALEKFV TVQVGGVHSW RQLVPS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.629 174.600 0.049 0.000 1.055 3 S CA 0.000 58.222 58.200 0.037 0.000 1.107 3 S CB 0.000 63.211 63.200 0.018 0.000 0.593 4 R N 2.777 123.313 120.500 0.061 0.000 4.394 4 R HA 0.242 4.582 4.340 -0.000 0.000 0.257 4 R C 0.370 176.700 176.300 0.050 0.000 1.727 4 R CA -0.143 55.968 56.100 0.018 0.000 1.497 4 R CB -0.652 29.614 30.300 -0.057 0.000 1.406 4 R HN 0.577 nan 8.270 nan 0.000 0.745 5 T N -1.721 112.899 114.554 0.109 0.000 2.918 5 T HA 0.717 5.067 4.350 -0.000 0.000 0.283 5 T C -0.074 174.649 174.700 0.037 0.000 1.001 5 T CA -0.464 61.699 62.100 0.104 0.000 1.041 5 T CB 1.834 70.781 68.868 0.132 0.000 1.028 5 T HN 0.428 nan 8.240 nan 0.000 0.511 6 A N 2.279 125.112 122.820 0.022 0.000 2.539 6 A HA 0.684 5.004 4.320 -0.000 0.000 0.296 6 A C -0.775 176.812 177.584 0.006 0.000 1.073 6 A CA -1.207 50.832 52.037 0.003 0.000 0.700 6 A CB 1.140 20.130 19.000 -0.017 0.000 1.296 6 A HN 0.926 nan 8.150 nan 0.000 0.405 7 N N 1.005 119.706 118.700 0.003 0.000 2.438 7 N HA 0.586 5.326 4.740 -0.000 0.000 0.282 7 N C -0.599 174.907 175.510 -0.007 0.000 1.037 7 N CA -0.527 52.525 53.050 0.004 0.000 0.942 7 N CB 0.974 39.466 38.487 0.009 0.000 1.136 7 N HN 0.447 nan 8.380 nan 0.000 0.481 8 R N 0.898 121.393 120.500 -0.008 0.000 2.744 8 R HA 0.549 4.889 4.340 -0.000 0.000 0.279 8 R C -1.167 175.123 176.300 -0.017 0.000 0.977 8 R CA -0.685 55.399 56.100 -0.027 0.000 0.906 8 R CB 2.061 32.336 30.300 -0.042 0.000 1.197 8 R HN 0.443 nan 8.270 nan 0.000 0.463 9 S N -0.328 115.349 115.700 -0.038 0.000 2.526 9 S HA 0.897 5.367 4.470 -0.000 0.000 0.293 9 S C -0.659 173.849 174.600 -0.154 0.000 1.092 9 S CA -0.170 58.026 58.200 -0.007 0.000 0.980 9 S CB 1.763 65.032 63.200 0.115 0.000 1.048 9 S HN 0.847 nan 8.310 nan 0.000 0.483 10 G N 2.233 110.890 108.800 -0.238 0.000 2.340 10 G HA2 0.425 4.385 3.960 -0.000 0.000 0.299 10 G HA3 0.425 4.385 3.960 -0.000 0.000 0.299 10 G C -2.056 172.709 174.900 -0.225 0.000 1.291 10 G CA -0.698 44.238 45.100 -0.274 0.000 0.841 10 G HN 0.728 nan 8.290 nan 0.000 0.500 11 I N 0.624 121.257 120.570 0.105 0.000 2.433 11 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 11 I C 0.080 176.300 176.117 0.172 0.000 1.001 11 I CA -1.103 60.311 61.300 0.191 0.000 1.119 11 I CB 2.166 40.419 38.000 0.421 0.000 1.289 11 I HN 0.194 nan 8.210 nan 0.000 0.438 12 V N 6.888 126.883 119.914 0.135 0.000 2.421 12 V HA 0.022 4.142 4.120 -0.000 0.000 0.271 12 V C 1.087 177.222 176.094 0.068 0.000 1.031 12 V CA 0.249 62.581 62.300 0.054 0.000 1.032 12 V CB 0.311 32.130 31.823 -0.007 0.000 1.009 12 V HN 0.727 nan 8.190 nan 0.000 0.477 13 I N 1.634 122.241 120.570 0.061 0.000 4.035 13 I HA 0.464 4.634 4.170 -0.000 0.000 0.321 13 I C 0.908 177.043 176.117 0.030 0.000 1.289 13 I CA 0.327 61.697 61.300 0.117 0.000 1.236 13 I CB 0.251 38.307 38.000 0.094 0.000 1.076 13 I HN 0.466 nan 8.210 nan 0.000 0.418 14 R N 1.468 121.951 120.500 -0.028 0.000 2.680 14 R HA 0.572 4.912 4.340 -0.000 0.000 0.269 14 R C -1.436 174.829 176.300 -0.057 0.000 1.026 14 R CA -0.783 55.296 56.100 -0.036 0.000 0.889 14 R CB 2.403 32.706 30.300 0.005 0.000 1.241 14 R HN 0.177 nan 8.270 nan 0.000 0.463 15 R N 2.725 123.188 120.500 -0.061 0.000 2.621 15 R HA 0.421 4.761 4.340 -0.000 0.000 0.284 15 R C -1.584 174.697 176.300 -0.032 0.000 0.998 15 R CA -0.723 55.346 56.100 -0.052 0.000 0.895 15 R CB 1.916 32.171 30.300 -0.076 0.000 1.195 15 R HN 0.669 nan 8.270 nan 0.000 0.450 16 R N 2.838 123.325 120.500 -0.021 0.000 2.562 16 R HA 0.428 4.768 4.340 -0.000 0.000 0.298 16 R C -1.076 175.217 176.300 -0.012 0.000 0.961 16 R CA -0.674 55.418 56.100 -0.013 0.000 0.881 16 R CB 1.867 32.163 30.300 -0.007 0.000 1.159 16 R HN 0.417 nan 8.270 nan 0.000 0.450 17 V N 1.521 121.429 119.914 -0.010 0.000 2.311 17 V HA 0.419 4.539 4.120 -0.000 0.000 0.275 17 V C 0.360 176.451 176.094 -0.005 0.000 1.022 17 V CA -0.716 61.580 62.300 -0.007 0.000 0.830 17 V CB 0.577 32.395 31.823 -0.008 0.000 1.012 17 V HN 0.922 nan 8.190 nan 0.000 0.452 18 T N 2.971 117.523 114.554 -0.003 0.000 2.766 18 T HA 0.370 4.720 4.350 -0.000 0.000 0.295 18 T C -1.211 173.488 174.700 -0.001 0.000 1.024 18 T CA -0.864 61.235 62.100 -0.001 0.000 1.018 18 T CB 0.569 69.437 68.868 -0.000 0.000 1.002 18 T HN 0.477 nan 8.240 nan 0.000 0.532 19 P HA -0.033 nan 4.420 nan 0.000 0.215 19 P C 1.725 179.025 177.300 0.000 0.000 1.153 19 P CA 1.441 64.541 63.100 -0.000 0.000 0.853 19 P CB -0.429 31.271 31.700 -0.000 0.000 0.788 20 A N -0.966 121.855 122.820 0.001 0.000 1.972 20 A HA 0.158 4.478 4.320 -0.000 0.000 0.219 20 A C 1.866 179.451 177.584 0.001 0.000 1.169 20 A CA 1.862 53.900 52.037 0.001 0.000 0.635 20 A CB -1.330 17.671 19.000 0.002 0.000 0.810 20 A HN 0.313 nan 8.150 nan 0.000 0.446 21 G N -1.398 107.402 108.800 0.001 0.000 2.159 21 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.170 21 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.170 21 G C -0.363 174.538 174.900 0.002 0.000 1.007 21 G CA 0.163 45.264 45.100 0.001 0.000 0.672 21 G HN 0.457 nan 8.290 nan 0.000 0.507 22 D N -0.125 120.276 120.400 0.002 0.000 2.398 22 D HA 0.560 5.200 4.640 -0.000 0.000 0.247 22 D C 0.848 177.149 176.300 0.001 0.000 1.227 22 D CA 0.206 54.208 54.000 0.003 0.000 0.980 22 D CB 0.947 41.749 40.800 0.004 0.000 1.106 22 D HN 0.260 nan 8.370 nan 0.000 0.493 23 I N 1.516 122.087 120.570 0.002 0.000 2.495 23 I HA 0.256 4.426 4.170 -0.000 0.000 0.277 23 I C -0.124 175.992 176.117 -0.002 0.000 1.045 23 I CA -0.620 60.680 61.300 -0.001 0.000 1.135 23 I CB 1.298 39.299 38.000 0.002 0.000 1.241 23 I HN 0.166 nan 8.210 nan 0.000 0.469 24 I N 7.765 128.332 120.570 -0.005 0.000 2.342 24 I HA 0.606 4.776 4.170 -0.000 0.000 0.291 24 I C -0.561 175.547 176.117 -0.014 0.000 1.010 24 I CA -0.308 60.987 61.300 -0.008 0.000 1.308 24 I CB 1.033 39.028 38.000 -0.007 0.000 1.400 24 I HN 0.348 nan 8.210 nan 0.000 0.488 25 V N 2.588 122.492 119.914 -0.016 0.000 2.735 25 V HA 0.587 4.707 4.120 -0.000 0.000 0.310 25 V C -0.053 176.023 176.094 -0.029 0.000 1.061 25 V CA -0.419 61.867 62.300 -0.023 0.000 0.913 25 V CB 1.284 33.097 31.823 -0.017 0.000 1.005 25 V HN 0.773 nan 8.190 nan 0.000 0.428 26 T N 5.916 120.448 114.554 -0.036 0.000 2.799 26 T HA 0.688 5.038 4.350 -0.000 0.000 0.286 26 T C -0.341 174.326 174.700 -0.055 0.000 0.973 26 T CA -0.258 61.811 62.100 -0.053 0.000 1.035 26 T CB 0.879 69.712 68.868 -0.058 0.000 0.932 26 T HN 0.598 nan 8.240 nan 0.000 0.469 27 L N 3.441 124.620 121.223 -0.074 0.000 2.346 27 L HA 0.527 4.867 4.340 -0.000 0.000 0.276 27 L C -0.943 175.849 176.870 -0.130 0.000 1.006 27 L CA -1.227 53.575 54.840 -0.065 0.000 0.817 27 L CB 1.722 43.750 42.059 -0.051 0.000 1.272 27 L HN 0.301 nan 8.230 nan 0.000 0.421 28 L N 2.620 123.782 121.223 -0.102 0.000 2.275 28 L HA 0.543 4.882 4.340 -0.000 0.000 0.288 28 L C 0.395 177.326 176.870 0.102 0.000 1.046 28 L CA 0.158 54.900 54.840 -0.163 0.000 0.805 28 L CB 1.467 43.327 42.059 -0.332 0.000 1.193 28 L HN 0.726 nan 8.230 nan 0.000 0.426 29 T N 0.757 115.301 114.554 -0.018 0.000 2.901 29 T HA 0.539 4.889 4.350 -0.000 0.000 0.293 29 T C -2.288 172.192 174.700 -0.365 0.000 1.084 29 T CA -1.916 59.962 62.100 -0.369 0.000 1.008 29 T CB 1.916 70.644 68.868 -0.232 0.000 1.170 29 T HN 0.267 nan 8.240 nan 0.000 0.509 30 P HA -0.097 nan 4.420 nan 0.000 0.220 30 P C 0.972 178.206 177.300 -0.109 0.000 1.144 30 P CA 1.088 63.987 63.100 -0.334 0.000 0.800 30 P CB 0.026 31.546 31.700 -0.300 0.000 0.772 31 Q N -1.139 118.607 119.800 -0.091 0.000 2.186 31 Q HA 0.455 4.795 4.340 -0.000 0.000 0.241 31 Q C 0.506 176.515 176.000 0.014 0.000 0.849 31 Q CA 0.054 55.837 55.803 -0.034 0.000 1.053 31 Q CB 0.356 29.063 28.738 -0.052 0.000 1.146 31 Q HN 0.077 nan 8.270 nan 0.000 0.475 32 G N 1.346 110.213 108.800 0.111 0.000 2.373 32 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.634 32 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.634 32 G C -1.508 173.347 174.900 -0.076 0.000 1.267 32 G CA -1.098 44.065 45.100 0.105 0.000 1.008 32 G HN 0.139 nan 8.290 nan 0.000 0.497 33 K N -0.717 119.573 120.400 -0.184 0.000 2.185 33 K HA 0.654 4.974 4.320 -0.000 0.000 0.271 33 K C -0.513 176.004 176.600 -0.138 0.000 1.013 33 K CA -0.442 55.699 56.287 -0.244 0.000 0.943 33 K CB 1.711 34.060 32.500 -0.252 0.000 0.998 33 K HN 0.710 nan 8.250 nan 0.000 0.468 34 L N 1.579 122.725 121.223 -0.128 0.000 2.482 34 L HA 0.297 4.637 4.340 -0.000 0.000 0.269 34 L C -1.310 175.515 176.870 -0.075 0.000 0.967 34 L CA -0.391 54.396 54.840 -0.089 0.000 0.851 34 L CB 1.435 43.447 42.059 -0.079 0.000 1.242 34 L HN 0.378 nan 8.230 nan 0.000 0.404 35 K N 3.722 124.084 120.400 -0.062 0.000 2.201 35 K HA 0.887 5.206 4.320 -0.000 0.000 0.278 35 K C -0.847 175.729 176.600 -0.039 0.000 1.027 35 K CA -0.210 56.048 56.287 -0.048 0.000 0.909 35 K CB 1.768 34.242 32.500 -0.042 0.000 1.062 35 K HN 0.792 nan 8.250 nan 0.000 0.465 36 A N 3.503 126.306 122.820 -0.028 0.000 2.610 36 A HA 0.644 4.964 4.320 -0.000 0.000 0.291 36 A C -1.663 175.915 177.584 -0.008 0.000 1.086 36 A CA -0.777 51.249 52.037 -0.018 0.000 0.677 36 A CB 1.263 20.253 19.000 -0.016 0.000 1.278 36 A HN 0.726 nan 8.150 nan 0.000 0.414 37 I N 0.469 121.040 120.570 0.001 0.000 2.533 37 I HA 0.710 4.880 4.170 -0.000 0.000 0.290 37 I C -0.238 175.887 176.117 0.014 0.000 1.056 37 I CA -0.749 60.554 61.300 0.006 0.000 1.057 37 I CB 1.818 39.822 38.000 0.007 0.000 1.240 37 I HN 0.917 nan 8.210 nan 0.000 0.423 38 A N 7.494 130.321 122.820 0.012 0.000 2.511 38 A HA 0.556 4.876 4.320 -0.000 0.000 0.340 38 A C -0.097 177.495 177.584 0.012 0.000 1.396 38 A CA -0.598 51.448 52.037 0.015 0.000 0.887 38 A CB 0.061 19.070 19.000 0.015 0.000 1.145 38 A HN 0.805 nan 8.150 nan 0.000 0.497 39 R N 1.456 121.964 120.500 0.013 0.000 2.504 39 R HA 0.353 4.693 4.340 -0.000 0.000 0.291 39 R C 1.231 177.535 176.300 0.008 0.000 0.974 39 R CA 1.961 58.067 56.100 0.010 0.000 1.077 39 R CB 0.092 30.398 30.300 0.011 0.000 0.926 39 R HN 1.588 nan 8.270 nan 0.000 0.407 47 S N 0.135 115.846 115.700 0.018 0.000 2.624 47 S HA 0.266 4.736 4.470 -0.000 0.000 0.246 47 S C 0.556 175.175 174.600 0.031 0.000 1.072 47 S CA -0.062 58.152 58.200 0.024 0.000 1.045 47 S CB 0.627 63.840 63.200 0.022 0.000 0.851 47 S HN 0.319 nan 8.310 nan 0.000 0.480 48 S N 1.434 117.153 115.700 0.032 0.000 2.685 48 S HA 0.106 4.576 4.470 -0.000 0.000 0.240 48 S C 1.046 175.687 174.600 0.069 0.000 0.967 48 S CA -0.224 58.000 58.200 0.041 0.000 1.009 48 S CB -0.009 63.208 63.200 0.029 0.000 0.776 48 S HN 0.395 nan 8.310 nan 0.000 0.467 49 S N 1.221 116.967 115.700 0.076 0.000 2.634 49 S HA 0.261 4.731 4.470 -0.000 0.000 0.221 49 S C 0.607 175.331 174.600 0.207 0.000 0.952 49 S CA -0.129 58.141 58.200 0.116 0.000 0.930 49 S CB -0.114 63.099 63.200 0.022 0.000 0.780 49 S HN 0.452 nan 8.310 nan 0.000 0.498 50 L N 2.780 124.085 121.223 0.136 0.000 2.727 50 L HA 0.238 4.578 4.340 -0.000 0.000 0.237 50 L C 0.103 177.010 176.870 0.062 0.000 1.370 50 L CA -0.224 54.682 54.840 0.110 0.000 1.248 50 L CB -0.500 41.590 42.059 0.051 0.000 1.556 50 L HN 0.204 nan 8.230 nan 0.000 0.420 51 N N 0.434 119.188 118.700 0.090 0.000 2.489 51 N HA 0.296 5.036 4.740 -0.000 0.000 0.284 51 N C -0.234 175.035 175.510 -0.401 0.000 1.158 51 N CA -0.818 52.120 53.050 -0.185 0.000 0.965 51 N CB 1.832 40.175 38.487 -0.239 0.000 1.195 51 N HN 0.030 nan 8.380 nan 0.000 0.506 52 L N 1.840 122.769 121.223 -0.491 0.000 2.653 52 L HA -0.144 4.196 4.340 -0.000 0.000 0.288 52 L C 0.353 176.758 176.870 -0.775 0.000 1.243 52 L CA 1.010 55.348 54.840 -0.837 0.000 0.906 52 L CB -0.968 40.278 42.059 -1.356 0.000 1.154 52 L HN 0.538 nan 8.230 nan 0.000 0.498 53 F N 0.144 120.062 119.950 -0.055 0.000 2.794 53 F HA -0.267 4.260 4.527 -0.000 0.000 0.335 53 F C 0.836 176.698 175.800 0.102 0.000 0.653 53 F CA 0.483 58.491 58.000 0.012 0.000 1.266 53 F CB -2.796 36.176 39.000 -0.046 0.000 1.666 53 F HN 0.621 nan 8.300 nan 0.000 0.314 54 H N -0.442 118.734 119.070 0.177 0.000 2.722 54 H HA 0.293 4.849 4.556 -0.000 0.000 0.328 54 H C 0.603 176.049 175.328 0.197 0.000 1.067 54 H CA -0.226 55.923 56.048 0.168 0.000 1.447 54 H CB 0.456 30.282 29.762 0.107 0.000 1.469 54 H HN 0.299 nan 8.280 nan 0.000 0.544 55 H N 2.914 122.149 119.070 0.275 0.000 2.767 55 H HA 0.326 4.882 4.556 -0.000 0.000 0.316 55 H C -0.854 174.575 175.328 0.168 0.000 1.059 55 H CA -0.314 55.873 56.048 0.231 0.000 1.461 55 H CB 0.481 30.370 29.762 0.212 0.000 1.475 55 H HN 0.229 nan 8.280 nan 0.000 0.531 56 V N 4.414 124.473 119.914 0.243 0.000 2.888 56 V HA 0.550 4.670 4.120 -0.000 0.000 0.309 56 V C -0.228 175.958 176.094 0.153 0.000 1.114 56 V CA -0.171 62.242 62.300 0.188 0.000 0.940 56 V CB 2.189 34.086 31.823 0.124 0.000 1.021 56 V HN 0.962 nan 8.190 nan 0.000 0.426 57 G N 3.652 112.529 108.800 0.129 0.000 2.372 57 G HA2 0.646 4.606 3.960 -0.000 0.000 0.323 57 G HA3 0.646 4.606 3.960 -0.000 0.000 0.323 57 G C -0.861 174.071 174.900 0.053 0.000 1.152 57 G CA -0.168 44.984 45.100 0.087 0.000 0.906 57 G HN 1.309 nan 8.290 nan 0.000 0.460 58 V N 0.134 120.068 119.914 0.034 0.000 2.876 58 V HA 0.668 4.788 4.120 -0.000 0.000 0.312 58 V C -0.574 175.532 176.094 0.021 0.000 1.085 58 V CA -1.221 61.094 62.300 0.025 0.000 0.945 58 V CB 1.849 33.682 31.823 0.017 0.000 1.017 58 V HN 0.702 nan 8.190 nan 0.000 0.428 59 Q N 2.036 121.851 119.800 0.024 0.000 2.340 59 Q HA 0.677 5.017 4.340 -0.000 0.000 0.259 59 Q C -1.475 174.547 176.000 0.037 0.000 0.964 59 Q CA -0.443 55.376 55.803 0.028 0.000 0.900 59 Q CB 1.929 30.685 28.738 0.029 0.000 1.228 59 Q HN 0.825 nan 8.270 nan 0.000 0.449 60 V N 5.095 125.031 119.914 0.036 0.000 2.459 60 V HA 0.293 4.413 4.120 -0.000 0.000 0.295 60 V C -1.269 174.872 176.094 0.080 0.000 1.029 60 V CA -0.596 61.729 62.300 0.041 0.000 0.874 60 V CB 1.483 33.305 31.823 -0.001 0.000 0.985 60 V HN 0.725 nan 8.190 nan 0.000 0.438 61 Y N 4.728 125.013 120.300 -0.025 0.000 2.331 61 Y HA 0.427 4.977 4.550 -0.000 0.000 0.338 61 Y C 0.751 176.627 175.900 -0.039 0.000 0.976 61 Y CA -0.258 57.824 58.100 -0.030 0.000 1.137 61 Y CB 1.637 40.083 38.460 -0.024 0.000 1.172 61 Y HN 0.729 nan 8.280 nan 0.000 0.478 62 Q N 5.085 124.519 119.800 -0.610 0.000 1.922 62 Q HA 0.329 4.669 4.340 -0.000 0.000 0.201 62 Q C 0.856 176.319 176.000 -0.894 0.000 0.979 62 Q CA 1.917 57.382 55.803 -0.563 0.000 0.841 62 Q CB -0.673 27.827 28.738 -0.398 0.000 0.903 62 Q HN 1.168 nan 8.270 nan 0.000 0.431 63 G N -0.691 107.411 108.800 -1.162 0.000 2.728 63 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.294 63 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.294 63 G C -2.311 172.371 174.900 -0.364 0.000 1.342 63 G CA -0.513 44.105 45.100 -0.804 0.000 0.866 63 G HN 0.357 nan 8.290 nan 0.000 0.534 64 P HA 0.124 nan 4.420 nan 0.000 0.208 64 P C 0.198 177.550 177.300 0.087 0.000 1.341 64 P CA 0.893 64.028 63.100 0.057 0.000 1.235 64 P CB -1.204 30.573 31.700 0.129 0.000 1.764 65 H N -0.593 118.437 119.070 -0.066 0.000 2.604 65 H HA -0.200 4.356 4.556 -0.000 0.000 0.321 65 H C 0.416 175.719 175.328 -0.042 0.000 1.132 65 H CA 0.396 56.412 56.048 -0.054 0.000 1.129 65 H CB -2.357 27.383 29.762 -0.036 0.000 1.526 65 H HN 0.510 nan 8.280 nan 0.000 0.415 66 N N 0.250 118.946 118.700 -0.007 0.000 2.383 66 N HA 0.078 4.818 4.740 -0.000 0.000 0.192 66 N C 1.359 176.867 175.510 -0.004 0.000 1.141 66 N CA 0.885 53.936 53.050 0.002 0.000 0.851 66 N CB 0.405 38.884 38.487 -0.013 0.000 0.976 66 N HN 0.709 nan 8.380 nan 0.000 0.465 67 D N -0.271 120.124 120.400 -0.009 0.000 2.462 67 D HA -0.187 4.453 4.640 -0.000 0.000 0.172 67 D C 0.149 176.434 176.300 -0.025 0.000 1.218 67 D CA 1.271 55.264 54.000 -0.012 0.000 1.131 67 D CB -1.356 39.443 40.800 -0.002 0.000 1.155 67 D HN 0.152 nan 8.370 nan 0.000 0.443 68 L N -0.027 121.178 121.223 -0.030 0.000 2.457 68 L HA 0.682 5.022 4.340 -0.000 0.000 0.266 68 L C 0.765 177.612 176.870 -0.040 0.000 0.979 68 L CA -0.060 54.762 54.840 -0.029 0.000 0.857 68 L CB 1.212 43.263 42.059 -0.013 0.000 1.213 68 L HN 0.823 nan 8.230 nan 0.000 0.418 69 A N 3.292 126.078 122.820 -0.056 0.000 2.409 69 A HA 0.506 4.826 4.320 -0.000 0.000 0.246 69 A C 0.344 177.923 177.584 -0.009 0.000 1.099 69 A CA 0.142 52.141 52.037 -0.062 0.000 0.789 69 A CB 0.492 19.449 19.000 -0.072 0.000 1.053 69 A HN 0.761 nan 8.150 nan 0.000 0.503 70 S N -0.641 115.078 115.700 0.032 0.000 2.536 70 S HA 0.573 5.043 4.470 -0.000 0.000 0.287 70 S C -0.806 173.833 174.600 0.065 0.000 1.101 70 S CA -0.699 57.538 58.200 0.061 0.000 0.950 70 S CB 1.287 64.546 63.200 0.099 0.000 1.056 70 S HN 0.879 nan 8.310 nan 0.000 0.481 71 V N 2.977 122.917 119.914 0.043 0.000 2.530 71 V HA 0.414 4.534 4.120 -0.000 0.000 0.282 71 V C 0.087 176.202 176.094 0.036 0.000 1.048 71 V CA -0.132 62.189 62.300 0.035 0.000 0.997 71 V CB 0.949 32.786 31.823 0.024 0.000 0.987 71 V HN 0.948 nan 8.190 nan 0.000 0.477 72 K N 4.505 124.926 120.400 0.035 0.000 2.920 72 K HA 0.533 4.852 4.320 -0.000 0.000 0.175 72 K C -1.108 175.504 176.600 0.020 0.000 1.099 72 K CA -0.399 55.903 56.287 0.024 0.000 0.939 72 K CB 0.761 33.276 32.500 0.026 0.000 1.148 72 K HN 0.792 nan 8.250 nan 0.000 0.613 73 Q N -0.236 119.575 119.800 0.019 0.000 2.960 73 Q HA -0.033 4.307 4.340 -0.000 0.000 0.149 73 Q C -1.775 174.240 176.000 0.024 0.000 1.363 73 Q CA -0.012 55.803 55.803 0.019 0.000 0.568 73 Q CB -0.402 28.347 28.738 0.017 0.000 0.625 73 Q HN 0.632 nan 8.270 nan 0.000 0.371 74 A N 1.958 124.794 122.820 0.025 0.000 2.422 74 A HA 0.858 5.178 4.320 -0.000 0.000 0.302 74 A C -1.076 176.527 177.584 0.032 0.000 1.041 74 A CA -0.445 51.612 52.037 0.032 0.000 0.708 74 A CB 1.824 20.845 19.000 0.035 0.000 1.257 74 A HN 0.308 nan 8.150 nan 0.000 0.414 75 V N 3.419 123.357 119.914 0.040 0.000 2.531 75 V HA 0.317 4.437 4.120 -0.000 0.000 0.301 75 V C -0.132 175.990 176.094 0.047 0.000 1.034 75 V CA -0.614 61.707 62.300 0.036 0.000 0.865 75 V CB 1.831 33.674 31.823 0.033 0.000 0.995 75 V HN 0.854 nan 8.190 nan 0.000 0.424 76 L N 4.985 126.221 121.223 0.021 0.000 2.536 76 L HA 0.264 4.604 4.340 -0.000 0.000 0.282 76 L C 1.266 178.151 176.870 0.025 0.000 1.147 76 L CA 0.600 55.441 54.840 0.002 0.000 0.936 76 L CB 0.425 42.437 42.059 -0.078 0.000 1.279 76 L HN 0.825 nan 8.230 nan 0.000 0.461 77 E N 3.346 123.597 120.200 0.085 0.000 2.216 77 E HA 0.102 4.452 4.350 -0.000 0.000 0.192 77 E C 0.684 177.304 176.600 0.033 0.000 0.988 77 E CA 0.414 56.853 56.400 0.065 0.000 0.834 77 E CB 0.404 30.167 29.700 0.104 0.000 0.772 77 E HN 0.801 nan 8.360 nan 0.000 0.479 78 G N 0.360 109.210 108.800 0.083 0.000 2.139 78 G HA2 0.479 4.439 3.960 -0.000 0.000 0.315 78 G HA3 0.479 4.439 3.960 -0.000 0.000 0.315 78 G C -1.363 173.628 174.900 0.152 0.000 1.599 78 G CA -0.176 44.975 45.100 0.084 0.000 0.960 78 G HN 0.181 nan 8.290 nan 0.000 0.615 79 A N 1.556 124.444 122.820 0.113 0.000 2.309 79 A HA 0.988 5.308 4.320 -0.000 0.000 0.317 79 A C -0.634 177.061 177.584 0.184 0.000 1.134 79 A CA -0.868 51.289 52.037 0.201 0.000 0.866 79 A CB 1.349 20.411 19.000 0.104 0.000 1.329 79 A HN 1.032 nan 8.150 nan 0.000 0.477 80 L N 0.996 122.345 121.223 0.211 0.000 2.492 80 L HA 0.344 4.684 4.340 -0.000 0.000 0.258 80 L C -1.790 175.147 176.870 0.112 0.000 1.028 80 L CA -1.316 53.593 54.840 0.116 0.000 0.900 80 L CB 2.225 44.325 42.059 0.069 0.000 1.191 80 L HN 0.591 nan 8.230 nan 0.000 0.459 81 P HA -0.162 nan 4.420 nan 0.000 0.221 81 P C 1.582 178.920 177.300 0.062 0.000 1.150 81 P CA 1.180 64.336 63.100 0.095 0.000 0.800 81 P CB 0.165 31.909 31.700 0.073 0.000 0.787 82 T N -0.331 114.227 114.554 0.007 0.000 2.737 82 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 82 T C 1.922 176.632 174.700 0.016 0.000 1.040 82 T CA 1.162 63.246 62.100 -0.026 0.000 1.142 82 T CB -1.131 67.650 68.868 -0.145 0.000 0.861 82 T HN 0.028 nan 8.240 nan 0.000 0.456 83 L N 0.662 121.910 121.223 0.043 0.000 2.353 83 L HA 0.040 4.380 4.340 -0.000 0.000 0.220 83 L C 3.181 180.199 176.870 0.247 0.000 1.133 83 L CA 0.799 55.708 54.840 0.115 0.000 0.798 83 L CB -0.751 41.380 42.059 0.120 0.000 0.922 83 L HN 0.432 nan 8.230 nan 0.000 0.445 84 A N -0.312 122.619 122.820 0.184 0.000 2.070 84 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 84 A C 0.975 178.614 177.584 0.093 0.000 1.159 84 A CA 0.539 52.663 52.037 0.144 0.000 0.656 84 A CB -0.404 18.646 19.000 0.084 0.000 0.800 84 A HN 0.416 nan 8.150 nan 0.000 0.453 85 E N 0.264 120.519 120.200 0.092 0.000 2.480 85 E HA 0.045 4.395 4.350 -0.000 0.000 0.258 85 E C -1.639 175.024 176.600 0.105 0.000 0.984 85 E CA -1.305 55.139 56.400 0.073 0.000 0.930 85 E CB 0.409 30.146 29.700 0.062 0.000 0.936 85 E HN 0.219 nan 8.360 nan 0.000 0.466 86 P HA -0.253 nan 4.420 nan 0.000 0.216 86 P C 1.153 178.516 177.300 0.105 0.000 1.153 86 P CA 1.284 64.418 63.100 0.057 0.000 0.858 86 P CB 0.239 31.946 31.700 0.012 0.000 0.789 87 E N -0.367 119.891 120.200 0.098 0.000 2.047 87 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 87 E C 2.097 178.813 176.600 0.194 0.000 0.987 87 E CA 0.908 57.382 56.400 0.122 0.000 0.799 87 E CB -0.062 29.731 29.700 0.155 0.000 0.752 87 E HN 0.123 nan 8.360 nan 0.000 0.449 88 R N -0.464 120.147 120.500 0.184 0.000 2.066 88 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 88 R C 2.439 178.820 176.300 0.136 0.000 1.131 88 R CA 1.484 57.687 56.100 0.170 0.000 0.955 88 R CB -0.809 29.542 30.300 0.085 0.000 0.851 88 R HN 0.304 nan 8.270 nan 0.000 0.432 89 Y N 1.841 122.166 120.300 0.042 0.000 2.102 89 Y HA -0.350 4.200 4.550 -0.000 0.000 0.280 89 Y C 2.458 178.400 175.900 0.069 0.000 1.178 89 Y CA 1.770 59.913 58.100 0.072 0.000 1.146 89 Y CB -0.326 38.200 38.460 0.110 0.000 0.968 89 Y HN 0.129 nan 8.280 nan 0.000 0.504 90 A N -0.472 122.462 122.820 0.191 0.000 1.908 90 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 90 A C 2.064 179.519 177.584 -0.214 0.000 1.181 90 A CA 1.885 53.911 52.037 -0.018 0.000 0.627 90 A CB -1.391 17.470 19.000 -0.232 0.000 0.818 90 A HN 0.580 nan 8.150 nan 0.000 0.445 91 F N -0.391 119.565 119.950 0.010 0.000 2.293 91 F HA 0.078 4.605 4.527 -0.000 0.000 0.297 91 F C 2.710 178.440 175.800 -0.116 0.000 1.089 91 F CA 0.563 58.547 58.000 -0.027 0.000 1.377 91 F CB -0.107 38.888 39.000 -0.008 0.000 1.051 91 F HN 0.265 nan 8.300 nan 0.000 0.511 92 A N -0.531 122.200 122.820 -0.149 0.000 1.877 92 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 92 A C 2.059 179.406 177.584 -0.394 0.000 1.186 92 A CA 1.898 53.603 52.037 -0.553 0.000 0.620 92 A CB -1.327 16.913 19.000 -1.266 0.000 0.822 92 A HN 0.526 nan 8.150 nan 0.000 0.443 93 H N -1.092 117.781 119.070 -0.328 0.000 2.352 93 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 93 H C 2.054 177.469 175.328 0.146 0.000 1.097 93 H CA 1.484 57.583 56.048 0.086 0.000 1.311 93 H CB -0.009 29.787 29.762 0.058 0.000 1.377 93 H HN 0.376 nan 8.280 nan 0.000 0.504 94 L N 0.441 121.716 121.223 0.087 0.000 2.042 94 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 94 L C 2.354 179.368 176.870 0.240 0.000 1.076 94 L CA 1.507 56.422 54.840 0.125 0.000 0.749 94 L CB -0.652 41.475 42.059 0.114 0.000 0.893 94 L HN 0.291 nan 8.230 nan 0.000 0.432 95 M N -0.359 119.385 119.600 0.241 0.000 2.099 95 M HA -0.042 4.438 4.480 -0.000 0.000 0.262 95 M C 2.280 178.897 176.300 0.528 0.000 1.067 95 M CA 1.929 57.435 55.300 0.343 0.000 1.124 95 M CB -1.124 31.597 32.600 0.202 0.000 1.353 95 M HN 0.376 nan 8.290 nan 0.000 0.410 96 A N -0.378 122.760 122.820 0.531 0.000 1.858 96 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 96 A C 2.048 179.779 177.584 0.245 0.000 1.190 96 A CA 1.760 54.072 52.037 0.460 0.000 0.617 96 A CB -0.747 18.596 19.000 0.572 0.000 0.827 96 A HN 0.499 nan 8.150 nan 0.000 0.443 97 E N -1.031 119.330 120.200 0.270 0.000 2.153 97 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 97 E C 1.731 178.446 176.600 0.191 0.000 0.988 97 E CA 1.008 57.545 56.400 0.228 0.000 0.811 97 E CB -0.458 29.382 29.700 0.233 0.000 0.746 97 E HN 0.689 nan 8.360 nan 0.000 0.466 98 F N 1.715 121.643 119.950 -0.038 0.000 2.084 98 F HA -0.131 4.396 4.527 -0.000 0.000 0.296 98 F C 2.298 177.968 175.800 -0.217 0.000 1.111 98 F CA 1.535 59.268 58.000 -0.445 0.000 1.224 98 F CB -0.496 38.217 39.000 -0.478 0.000 0.991 98 F HN -0.023 nan 8.300 nan 0.000 0.471 99 A N -0.251 122.533 122.820 -0.060 0.000 1.908 99 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 99 A C 1.942 179.512 177.584 -0.023 0.000 1.181 99 A CA 2.159 54.190 52.037 -0.010 0.000 0.627 99 A CB -1.323 17.687 19.000 0.018 0.000 0.818 99 A HN 0.520 nan 8.150 nan 0.000 0.445 100 D N -0.494 119.850 120.400 -0.093 0.000 2.144 100 D HA -0.002 4.638 4.640 -0.000 0.000 0.199 100 D C 1.976 178.248 176.300 -0.047 0.000 0.984 100 D CA 1.508 55.456 54.000 -0.088 0.000 0.834 100 D CB -0.163 40.600 40.800 -0.063 0.000 0.955 100 D HN 0.348 nan 8.370 nan 0.000 0.465 101 A N -0.235 122.548 122.820 -0.063 0.000 1.930 101 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 101 A C 2.064 179.586 177.584 -0.104 0.000 1.176 101 A CA 0.839 52.862 52.037 -0.023 0.000 0.632 101 A CB -0.676 18.444 19.000 0.200 0.000 0.819 101 A HN 0.349 nan 8.150 nan 0.000 0.445 102 L N -1.426 119.597 121.223 -0.333 0.000 2.093 102 L HA 0.154 4.494 4.340 -0.000 0.000 0.208 102 L C -0.075 176.522 176.870 -0.455 0.000 1.085 102 L CA 1.235 55.762 54.840 -0.522 0.000 0.755 102 L CB -0.395 41.075 42.059 -0.981 0.000 0.904 102 L HN 0.239 nan 8.230 nan 0.000 0.435 103 F N -0.124 119.760 119.950 -0.111 0.000 2.405 103 F HA 0.296 4.823 4.527 -0.000 0.000 0.355 103 F C 1.442 177.218 175.800 -0.039 0.000 1.121 103 F CA -0.318 57.667 58.000 -0.025 0.000 1.112 103 F CB 0.941 39.987 39.000 0.077 0.000 1.126 103 F HN -0.044 nan 8.300 nan 0.000 0.481 104 Q N 1.774 121.645 119.800 0.118 0.000 2.482 104 Q HA -0.061 4.279 4.340 -0.000 0.000 0.209 104 Q C 0.949 176.981 176.000 0.054 0.000 0.961 104 Q CA 0.889 56.724 55.803 0.052 0.000 0.945 104 Q CB 0.298 29.050 28.738 0.023 0.000 1.012 104 Q HN 0.934 nan 8.270 nan 0.000 0.515 105 E N -2.805 117.448 120.200 0.088 0.000 3.803 105 E HA -0.158 4.192 4.350 -0.000 0.000 0.242 105 E C 1.200 177.831 176.600 0.053 0.000 0.590 105 E CA 0.468 56.895 56.400 0.046 0.000 2.498 105 E CB -1.545 28.160 29.700 0.009 0.000 1.609 105 E HN 0.371 nan 8.360 nan 0.000 0.670 106 G N 1.191 110.028 108.800 0.062 0.000 2.637 106 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.215 106 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.215 106 G C 0.352 175.304 174.900 0.087 0.000 1.289 106 G CA 1.082 46.217 45.100 0.059 0.000 0.816 106 G HN 0.492 nan 8.290 nan 0.000 0.580 107 E N -1.475 118.803 120.200 0.129 0.000 2.770 107 E HA -0.074 4.276 4.350 -0.000 0.000 0.290 107 E C -0.279 176.444 176.600 0.205 0.000 1.195 107 E CA 0.712 57.233 56.400 0.202 0.000 1.123 107 E CB 0.051 29.975 29.700 0.374 0.000 1.152 107 E HN 0.440 nan 8.360 nan 0.000 0.473 108 F N -0.685 119.212 119.950 -0.088 0.000 2.178 108 F HA -0.197 4.330 4.527 -0.000 0.000 0.521 108 F C -0.254 175.425 175.800 -0.202 0.000 1.287 108 F CA 0.477 58.247 58.000 -0.383 0.000 1.669 108 F CB -1.101 37.633 39.000 -0.444 0.000 2.664 108 F HN 0.499 nan 8.300 nan 0.000 0.726 109 S N 2.534 117.916 115.700 -0.531 0.000 2.694 109 S HA 0.398 4.868 4.470 -0.000 0.000 0.278 109 S C 1.104 175.506 174.600 -0.331 0.000 1.152 109 S CA -0.182 57.843 58.200 -0.292 0.000 1.010 109 S CB 1.628 64.718 63.200 -0.183 0.000 1.104 109 S HN 0.727 nan 8.310 nan 0.000 0.547 110 E N 0.076 120.189 120.200 -0.145 0.000 2.208 110 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 110 E C 1.860 178.443 176.600 -0.029 0.000 0.988 110 E CA 0.731 57.102 56.400 -0.047 0.000 0.828 110 E CB -0.173 29.522 29.700 -0.009 0.000 0.763 110 E HN 0.682 nan 8.360 nan 0.000 0.478 111 Q N 0.154 119.899 119.800 -0.092 0.000 2.046 111 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 111 Q C 2.217 178.142 176.000 -0.126 0.000 0.975 111 Q CA 1.574 57.334 55.803 -0.072 0.000 0.836 111 Q CB -0.184 28.519 28.738 -0.058 0.000 0.896 111 Q HN 0.272 nan 8.270 nan 0.000 0.428 112 A N 0.486 123.116 122.820 -0.317 0.000 1.933 112 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 112 A C 1.899 179.243 177.584 -0.401 0.000 1.175 112 A CA 1.161 52.903 52.037 -0.492 0.000 0.628 112 A CB -0.710 17.571 19.000 -1.198 0.000 0.814 112 A HN 0.452 nan 8.150 nan 0.000 0.444 113 F N 1.173 120.801 119.950 -0.536 0.000 2.146 113 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 113 F C 1.717 177.587 175.800 0.117 0.000 1.096 113 F CA 1.891 59.860 58.000 -0.051 0.000 1.275 113 F CB -0.123 38.895 39.000 0.029 0.000 1.008 113 F HN 0.220 nan 8.300 nan 0.000 0.480 114 D N 0.452 120.862 120.400 0.017 0.000 2.117 114 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 114 D C 2.257 178.511 176.300 -0.077 0.000 0.987 114 D CA 1.196 55.175 54.000 -0.034 0.000 0.829 114 D CB -0.594 40.235 40.800 0.050 0.000 0.961 114 D HN 0.302 nan 8.370 nan 0.000 0.460 115 L N 0.021 121.227 121.223 -0.028 0.000 2.056 115 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 115 L C 2.105 179.001 176.870 0.044 0.000 1.078 115 L CA 1.243 56.089 54.840 0.011 0.000 0.749 115 L CB -0.689 41.397 42.059 0.045 0.000 0.901 115 L HN -0.062 nan 8.230 nan 0.000 0.433 116 F N 0.275 120.183 119.950 -0.071 0.000 2.075 116 F HA -0.209 4.318 4.527 -0.000 0.000 0.297 116 F C 2.345 178.074 175.800 -0.118 0.000 1.113 116 F CA 1.689 59.669 58.000 -0.034 0.000 1.218 116 F CB -0.775 38.258 39.000 0.056 0.000 0.984 116 F HN 0.122 nan 8.300 nan 0.000 0.472 117 A N 0.607 123.208 122.820 -0.365 0.000 1.917 117 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 117 A C 2.437 179.882 177.584 -0.232 0.000 1.182 117 A CA 2.258 54.070 52.037 -0.375 0.000 0.633 117 A CB -1.692 17.091 19.000 -0.362 0.000 0.819 117 A HN 0.585 nan 8.150 nan 0.000 0.448 118 A N 0.208 122.939 122.820 -0.148 0.000 1.902 118 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 118 A C 2.541 180.096 177.584 -0.048 0.000 1.181 118 A CA 2.534 54.537 52.037 -0.057 0.000 0.623 118 A CB -1.103 17.887 19.000 -0.017 0.000 0.818 118 A HN 1.157 nan 8.150 nan 0.000 0.443 119 S N -0.078 115.563 115.700 -0.098 0.000 2.400 119 S HA -0.103 4.367 4.470 -0.000 0.000 0.232 119 S C 1.855 176.352 174.600 -0.172 0.000 1.025 119 S CA 1.533 59.679 58.200 -0.089 0.000 0.993 119 S CB -0.640 62.512 63.200 -0.080 0.000 0.808 119 S HN 0.468 nan 8.310 nan 0.000 0.478 120 L N 0.454 121.499 121.223 -0.297 0.000 2.131 120 L HA 0.078 4.418 4.340 -0.000 0.000 0.206 120 L C 3.144 179.947 176.870 -0.111 0.000 1.087 120 L CA 0.929 55.599 54.840 -0.283 0.000 0.767 120 L CB -0.479 41.348 42.059 -0.386 0.000 0.917 120 L HN 0.298 nan 8.230 nan 0.000 0.441 121 R N 0.293 120.782 120.500 -0.019 0.000 2.073 121 R HA -0.115 4.224 4.340 -0.000 0.000 0.234 121 R C 2.381 178.798 176.300 0.194 0.000 1.134 121 R CA 1.344 57.547 56.100 0.172 0.000 0.952 121 R CB -0.876 29.488 30.300 0.107 0.000 0.850 121 R HN 0.405 nan 8.270 nan 0.000 0.433 122 G N 1.211 110.043 108.800 0.053 0.000 2.553 122 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 122 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 122 G C 1.473 176.327 174.900 -0.077 0.000 1.195 122 G CA 1.545 46.627 45.100 -0.030 0.000 0.779 122 G HN 0.359 nan 8.290 nan 0.000 0.577 123 V N -0.874 118.985 119.914 -0.091 0.000 2.970 123 V HA 0.312 4.432 4.120 -0.000 0.000 0.260 123 V C 2.684 178.732 176.094 -0.077 0.000 1.100 123 V CA 1.872 64.118 62.300 -0.090 0.000 1.122 123 V CB -0.477 31.313 31.823 -0.055 0.000 0.721 123 V HN 0.473 nan 8.190 nan 0.000 0.483 124 A N 0.006 122.767 122.820 -0.099 0.000 1.874 124 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 124 A C 2.100 179.514 177.584 -0.284 0.000 1.189 124 A CA 1.538 53.436 52.037 -0.232 0.000 0.615 124 A CB -0.670 18.099 19.000 -0.385 0.000 0.830 124 A HN 0.776 nan 8.150 nan 0.000 0.443 125 H N -2.077 116.972 119.070 -0.034 0.000 2.740 125 H HA 0.196 4.752 4.556 -0.000 0.000 0.265 125 H C 0.212 175.515 175.328 -0.043 0.000 0.978 125 H CA 0.115 56.148 56.048 -0.026 0.000 1.198 125 H CB 0.422 30.173 29.762 -0.017 0.000 1.467 125 H HN 0.467 nan 8.280 nan 0.000 0.511 126 Q N 1.413 121.230 119.800 0.028 0.000 2.245 126 Q HA 0.199 4.539 4.340 -0.000 0.000 0.256 126 Q C -1.753 174.215 176.000 -0.055 0.000 0.942 126 Q CA -2.002 53.773 55.803 -0.045 0.000 0.896 126 Q CB 1.974 30.615 28.738 -0.162 0.000 1.272 126 Q HN -0.055 nan 8.270 nan 0.000 0.442 127 P HA -0.115 nan 4.420 nan 0.000 0.217 127 P C -0.479 176.796 177.300 -0.043 0.000 1.148 127 P CA 1.225 64.305 63.100 -0.033 0.000 0.828 127 P CB 0.334 32.016 31.700 -0.030 0.000 0.783 128 D N -1.875 118.482 120.400 -0.071 0.000 2.460 128 D HA 0.150 4.790 4.640 -0.000 0.000 0.268 128 D C -1.816 174.398 176.300 -0.144 0.000 1.153 128 D CA -2.276 51.681 54.000 -0.072 0.000 0.929 128 D CB 0.543 41.325 40.800 -0.031 0.000 1.015 128 D HN -0.026 nan 8.370 nan 0.000 0.502 129 P HA -0.130 nan 4.420 nan 0.000 0.216 129 P C 1.254 178.138 177.300 -0.693 0.000 1.150 129 P CA 0.760 63.674 63.100 -0.310 0.000 0.837 129 P CB 0.486 32.109 31.700 -0.128 0.000 0.786 130 E N -1.152 118.520 120.200 -0.879 0.000 2.077 130 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 130 E C 1.859 178.304 176.600 -0.258 0.000 0.989 130 E CA 0.944 56.775 56.400 -0.947 0.000 0.800 130 E CB -0.583 28.923 29.700 -0.322 0.000 0.746 130 E HN 0.303 nan 8.360 nan 0.000 0.452 131 W N 0.992 122.108 121.300 -0.307 0.000 2.363 131 W HA -0.189 4.471 4.660 -0.000 0.000 0.296 131 W C 1.753 178.168 176.519 -0.173 0.000 1.212 131 W CA 1.178 58.388 57.345 -0.226 0.000 1.260 131 W CB -0.013 29.329 29.460 -0.195 0.000 1.131 131 W HN -0.001 nan 8.180 nan 0.000 0.530 132 V N 1.805 121.516 119.914 -0.339 0.000 2.255 132 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 132 V C 2.726 178.704 176.094 -0.193 0.000 1.051 132 V CA 2.483 64.582 62.300 -0.334 0.000 1.018 132 V CB -1.707 29.898 31.823 -0.364 0.000 0.641 132 V HN 0.275 nan 8.190 nan 0.000 0.445 133 A N -0.608 122.102 122.820 -0.184 0.000 1.940 133 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 133 A C 2.271 179.806 177.584 -0.082 0.000 1.176 133 A CA 1.996 54.019 52.037 -0.022 0.000 0.631 133 A CB -0.569 18.531 19.000 0.168 0.000 0.814 133 A HN 0.497 nan 8.150 nan 0.000 0.446 134 L N -0.741 120.305 121.223 -0.295 0.000 2.017 134 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 134 L C 2.588 179.254 176.870 -0.339 0.000 1.073 134 L CA 1.295 55.787 54.840 -0.580 0.000 0.745 134 L CB -0.350 41.196 42.059 -0.856 0.000 0.894 134 L HN 0.282 nan 8.230 nan 0.000 0.432 135 V N -0.727 118.907 119.914 -0.467 0.000 2.307 135 V HA -0.295 3.825 4.120 -0.000 0.000 0.245 135 V C 2.514 178.566 176.094 -0.070 0.000 1.045 135 V CA 1.433 63.574 62.300 -0.264 0.000 1.024 135 V CB -0.380 31.234 31.823 -0.349 0.000 0.651 135 V HN 0.364 nan 8.190 nan 0.000 0.449 136 M N -0.329 119.246 119.600 -0.041 0.000 2.175 136 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 136 M C 2.426 178.768 176.300 0.069 0.000 1.063 136 M CA 1.513 56.832 55.300 0.032 0.000 1.119 136 M CB -1.426 31.212 32.600 0.064 0.000 1.377 136 M HN 0.350 nan 8.290 nan 0.000 0.415 137 S N -0.242 115.439 115.700 -0.031 0.000 2.353 137 S HA -0.160 4.310 4.470 -0.000 0.000 0.222 137 S C 1.911 176.505 174.600 -0.011 0.000 1.035 137 S CA 1.307 59.403 58.200 -0.174 0.000 1.025 137 S CB -0.502 62.255 63.200 -0.739 0.000 0.902 137 S HN 0.414 nan 8.310 nan 0.000 0.440 138 Y N 1.325 121.564 120.300 -0.102 0.000 2.293 138 Y HA -0.084 4.466 4.550 -0.000 0.000 0.291 138 Y C 2.437 178.294 175.900 -0.071 0.000 1.137 138 Y CA 1.247 59.295 58.100 -0.087 0.000 1.202 138 Y CB -0.107 38.248 38.460 -0.176 0.000 0.990 138 Y HN 0.076 nan 8.280 nan 0.000 0.537 139 K N 0.087 120.539 120.400 0.087 0.000 2.025 139 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 139 K C 1.780 178.430 176.600 0.083 0.000 1.049 139 K CA 0.935 57.244 56.287 0.036 0.000 0.933 139 K CB -0.563 31.933 32.500 -0.005 0.000 0.714 139 K HN 0.084 nan 8.250 nan 0.000 0.438 140 L N 0.633 121.950 121.223 0.155 0.000 2.129 140 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 140 L C 1.845 178.782 176.870 0.111 0.000 1.087 140 L CA 1.331 56.304 54.840 0.222 0.000 0.757 140 L CB -0.826 41.456 42.059 0.372 0.000 0.896 140 L HN 0.203 nan 8.230 nan 0.000 0.434 141 L N -0.625 120.647 121.223 0.081 0.000 2.129 141 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 141 L C 2.471 179.350 176.870 0.016 0.000 1.087 141 L CA 1.957 56.809 54.840 0.020 0.000 0.757 141 L CB -1.643 40.433 42.059 0.028 0.000 0.896 141 L HN 0.328 nan 8.230 nan 0.000 0.434 142 G N -1.069 107.750 108.800 0.031 0.000 2.404 142 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 142 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 142 G C 1.534 176.462 174.900 0.046 0.000 1.174 142 G CA 0.532 45.648 45.100 0.027 0.000 0.780 142 G HN 0.391 nan 8.290 nan 0.000 0.537 143 L N 0.778 122.052 121.223 0.086 0.000 2.551 143 L HA 0.187 4.526 4.340 -0.000 0.000 0.228 143 L C 2.759 179.763 176.870 0.223 0.000 1.153 143 L CA 0.456 55.381 54.840 0.142 0.000 0.851 143 L CB 0.039 42.205 42.059 0.178 0.000 0.959 143 L HN 0.309 nan 8.230 nan 0.000 0.451 144 A N -0.472 122.384 122.820 0.059 0.000 2.303 144 A HA 0.394 4.714 4.320 -0.000 0.000 0.217 144 A C 1.659 179.222 177.584 -0.035 0.000 1.205 144 A CA 0.499 52.470 52.037 -0.110 0.000 0.875 144 A CB -0.064 18.579 19.000 -0.595 0.000 0.910 144 A HN 0.389 nan 8.150 nan 0.000 0.501 145 G N -0.530 108.276 108.800 0.011 0.000 2.273 145 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.280 145 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.280 145 G C 0.006 174.920 174.900 0.024 0.000 1.047 145 G CA 0.343 45.456 45.100 0.022 0.000 0.869 145 G HN 1.117 nan 8.290 nan 0.000 0.502 146 V N 0.140 120.076 119.914 0.037 0.000 2.383 146 V HA 0.469 4.589 4.120 -0.000 0.000 0.261 146 V C 0.431 176.670 176.094 0.242 0.000 0.987 146 V CA -0.844 61.526 62.300 0.117 0.000 0.853 146 V CB 0.744 32.602 31.823 0.058 0.000 1.095 146 V HN 0.357 nan 8.190 nan 0.000 0.461 147 I N 4.249 124.923 120.570 0.173 0.000 2.331 147 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 147 I C -2.087 174.070 176.117 0.067 0.000 0.998 147 I CA -1.916 59.427 61.300 0.073 0.000 1.267 147 I CB 1.714 39.732 38.000 0.030 0.000 1.386 147 I HN 0.298 nan 8.210 nan 0.000 0.476 148 P HA -0.038 nan 4.420 nan 0.000 0.267 148 P C -0.728 176.519 177.300 -0.089 0.000 1.209 148 P CA -0.239 62.630 63.100 -0.385 0.000 0.763 148 P CB 0.381 31.644 31.700 -0.728 0.000 0.816 149 Q N 2.577 122.395 119.800 0.030 0.000 2.286 149 Q HA 0.089 4.429 4.340 -0.000 0.000 0.267 149 Q C -0.330 175.681 176.000 0.018 0.000 1.028 149 Q CA 0.612 56.436 55.803 0.035 0.000 0.901 149 Q CB 0.421 29.199 28.738 0.067 0.000 1.183 149 Q HN 0.366 nan 8.270 nan 0.000 0.392 150 T N 2.753 117.311 114.554 0.006 0.000 2.969 150 T HA 0.214 4.564 4.350 -0.000 0.000 0.258 150 T C 1.103 175.817 174.700 0.022 0.000 0.962 150 T CA 0.555 62.657 62.100 0.003 0.000 0.903 150 T CB 0.360 69.207 68.868 -0.035 0.000 1.177 150 T HN 0.662 nan 8.240 nan 0.000 0.511 151 A N 1.597 124.433 122.820 0.026 0.000 2.014 151 A HA 0.215 4.535 4.320 -0.000 0.000 0.218 151 A C 1.037 178.640 177.584 0.032 0.000 1.163 151 A CA 0.724 52.779 52.037 0.030 0.000 0.652 151 A CB 0.077 19.093 19.000 0.026 0.000 0.808 151 A HN 0.368 nan 8.150 nan 0.000 0.449 152 R N -1.844 118.676 120.500 0.034 0.000 2.673 152 R HA 0.372 4.711 4.340 -0.000 0.000 0.281 152 R C -0.903 175.420 176.300 0.038 0.000 0.991 152 R CA -0.683 55.436 56.100 0.033 0.000 0.896 152 R CB 1.275 31.593 30.300 0.029 0.000 1.201 152 R HN 0.263 nan 8.270 nan 0.000 0.457 153 C N 2.055 121.375 119.300 0.033 0.000 2.538 153 C HA 0.083 4.543 4.460 -0.000 0.000 0.408 153 C C 1.954 176.967 174.990 0.038 0.000 1.421 153 C CA 0.420 59.458 59.018 0.033 0.000 1.642 153 C CB -0.505 27.243 27.740 0.013 0.000 2.553 153 C HN 0.971 nan 8.230 nan 0.000 0.604 154 A N 4.840 127.691 122.820 0.051 0.000 2.070 154 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 154 A C 2.415 180.025 177.584 0.043 0.000 1.159 154 A CA 1.775 53.847 52.037 0.059 0.000 0.656 154 A CB -0.363 18.686 19.000 0.081 0.000 0.800 154 A HN 0.987 nan 8.150 nan 0.000 0.453 155 R N -0.978 119.540 120.500 0.030 0.000 2.102 155 R HA -0.015 4.325 4.340 -0.000 0.000 0.208 155 R C 2.081 178.390 176.300 0.014 0.000 1.131 155 R CA 1.444 57.556 56.100 0.021 0.000 1.054 155 R CB -0.197 30.111 30.300 0.013 0.000 0.954 155 R HN 0.664 nan 8.270 nan 0.000 0.465 156 C N -2.048 117.258 119.300 0.009 0.000 3.019 156 C HA 0.573 5.033 4.460 -0.000 0.000 0.295 156 C C 1.430 176.425 174.990 0.009 0.000 1.256 156 C CA 0.195 59.216 59.018 0.006 0.000 1.706 156 C CB 0.439 28.178 27.740 -0.003 0.000 2.153 156 C HN 0.702 nan 8.230 nan 0.000 0.618 157 G N 0.855 109.663 108.800 0.013 0.000 2.179 157 G HA2 0.143 4.103 3.960 -0.000 0.000 0.220 157 G HA3 0.143 4.103 3.960 -0.000 0.000 0.220 157 G C 0.248 175.157 174.900 0.015 0.000 0.990 157 G CA 0.163 45.273 45.100 0.016 0.000 0.646 157 G HN 1.521 nan 8.290 nan 0.000 0.517 158 A N 1.259 124.085 122.820 0.010 0.000 2.488 158 A HA 0.624 4.944 4.320 -0.000 0.000 0.249 158 A C -1.363 176.231 177.584 0.016 0.000 1.083 158 A CA -0.473 51.569 52.037 0.009 0.000 0.768 158 A CB 0.068 19.069 19.000 0.000 0.000 1.017 158 A HN 0.186 nan 8.150 nan 0.000 0.496 159 P HA 0.089 nan 4.420 nan 0.000 0.266 159 P C -0.561 176.757 177.300 0.030 0.000 1.193 159 P CA 0.504 63.618 63.100 0.023 0.000 0.770 159 P CB 0.228 31.941 31.700 0.020 0.000 0.836 160 D N -0.906 119.517 120.400 0.037 0.000 2.716 160 D HA -0.109 4.531 4.640 -0.000 0.000 0.239 160 D C -1.979 174.357 176.300 0.061 0.000 1.125 160 D CA 0.322 54.350 54.000 0.047 0.000 0.681 160 D CB -1.643 39.183 40.800 0.044 0.000 1.070 160 D HN 0.344 nan 8.370 nan 0.000 0.432 161 P HA 0.043 nan 4.420 nan 0.000 0.268 161 P C 0.524 177.910 177.300 0.144 0.000 1.205 161 P CA 0.320 63.477 63.100 0.095 0.000 0.771 161 P CB 0.797 32.544 31.700 0.080 0.000 0.858 162 E N 0.691 121.031 120.200 0.233 0.000 2.511 162 E HA 0.075 4.425 4.350 -0.000 0.000 0.209 162 E C 0.264 176.955 176.600 0.152 0.000 0.986 162 E CA -0.049 56.475 56.400 0.208 0.000 0.974 162 E CB 0.242 30.035 29.700 0.156 0.000 1.030 162 E HN 0.644 nan 8.360 nan 0.000 0.490 163 H N 1.487 120.553 119.070 -0.008 0.000 2.533 163 H HA 0.295 4.851 4.556 -0.000 0.000 0.343 163 H C -2.364 172.831 175.328 -0.223 0.000 1.160 163 H CA -2.339 53.617 56.048 -0.153 0.000 1.218 163 H CB 1.687 31.391 29.762 -0.098 0.000 1.566 163 H HN -0.112 nan 8.280 nan 0.000 0.522 164 P HA -0.059 nan 4.420 nan 0.000 0.270 164 P C -0.295 177.003 177.300 -0.003 0.000 1.223 164 P CA 0.144 63.060 63.100 -0.306 0.000 0.785 164 P CB 0.617 32.062 31.700 -0.424 0.000 0.923 165 D N 1.751 122.210 120.400 0.099 0.000 2.404 165 D HA 0.264 4.904 4.640 -0.000 0.000 0.267 165 D C -1.939 174.428 176.300 0.112 0.000 1.194 165 D CA -2.360 51.702 54.000 0.103 0.000 0.910 165 D CB 0.404 41.283 40.800 0.132 0.000 1.090 165 D HN -0.006 nan 8.370 nan 0.000 0.511 166 P HA -0.078 nan 4.420 nan 0.000 0.218 166 P C 1.437 178.783 177.300 0.077 0.000 1.148 166 P CA 0.822 63.968 63.100 0.078 0.000 0.822 166 P CB 0.373 32.104 31.700 0.052 0.000 0.784 167 L N -2.434 118.831 121.223 0.070 0.000 2.209 167 L HA 0.120 4.460 4.340 -0.000 0.000 0.207 167 L C 2.111 179.024 176.870 0.072 0.000 1.094 167 L CA 1.593 56.469 54.840 0.060 0.000 0.790 167 L CB -0.789 41.297 42.059 0.046 0.000 0.932 167 L HN 0.073 nan 8.230 nan 0.000 0.447 168 G N -2.333 106.528 108.800 0.101 0.000 3.342 168 G HA2 0.336 4.296 3.960 -0.000 0.000 0.252 168 G HA3 0.336 4.296 3.960 -0.000 0.000 0.252 168 G C 1.097 176.129 174.900 0.221 0.000 1.011 168 G CA 0.480 45.655 45.100 0.124 0.000 0.869 168 G HN 0.361 nan 8.290 nan 0.000 0.514 169 G N -0.173 108.765 108.800 0.230 0.000 2.184 169 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 169 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 169 G C 0.744 175.818 174.900 0.290 0.000 0.975 169 G CA 1.031 46.314 45.100 0.305 0.000 0.642 169 G HN 0.572 nan 8.290 nan 0.000 0.536 170 Q N -0.970 118.980 119.800 0.250 0.000 3.073 170 Q HA 0.783 5.123 4.340 -0.000 0.000 0.219 170 Q C 0.489 176.596 176.000 0.179 0.000 1.167 170 Q CA -0.088 55.822 55.803 0.179 0.000 0.334 170 Q CB 0.488 29.334 28.738 0.179 0.000 5.769 170 Q HN 0.427 nan 8.270 nan 0.000 0.319 171 L N 0.649 121.959 121.223 0.146 0.000 2.434 171 L HA 0.508 4.848 4.340 -0.000 0.000 0.260 171 L C -1.246 175.688 176.870 0.107 0.000 0.983 171 L CA -0.483 54.451 54.840 0.155 0.000 0.820 171 L CB 2.001 44.154 42.059 0.157 0.000 1.361 171 L HN 0.298 nan 8.230 nan 0.000 0.410 172 L N 0.997 122.277 121.223 0.095 0.000 2.333 172 L HA 0.625 4.965 4.340 -0.000 0.000 0.269 172 L C 0.209 177.082 176.870 0.005 0.000 1.010 172 L CA -0.858 54.005 54.840 0.039 0.000 0.818 172 L CB 2.096 44.164 42.059 0.014 0.000 1.306 172 L HN 0.798 nan 8.230 nan 0.000 0.430 173 C N -0.725 118.542 119.300 -0.055 0.000 2.553 173 C HA 0.239 4.699 4.460 -0.000 0.000 0.345 173 C C 2.005 176.765 174.990 -0.383 0.000 1.369 173 C CA 0.009 58.950 59.018 -0.128 0.000 2.447 173 C CB 0.667 28.364 27.740 -0.072 0.000 2.358 173 C HN 0.970 nan 8.230 nan 0.000 0.676 174 S N 0.438 115.861 115.700 -0.463 0.000 2.447 174 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 174 S C 1.439 175.858 174.600 -0.302 0.000 1.006 174 S CA 0.868 58.686 58.200 -0.636 0.000 0.957 174 S CB -0.344 62.689 63.200 -0.278 0.000 0.773 174 S HN 0.817 nan 8.310 nan 0.000 0.507 175 K N 0.827 121.117 120.400 -0.183 0.000 2.186 175 K HA 0.237 4.557 4.320 -0.000 0.000 0.202 175 K C 1.935 178.482 176.600 -0.090 0.000 1.052 175 K CA 0.697 56.923 56.287 -0.103 0.000 0.965 175 K CB -0.856 31.605 32.500 -0.065 0.000 0.746 175 K HN 0.467 nan 8.250 nan 0.000 0.457 176 C N 0.965 120.203 119.300 -0.103 0.000 2.590 176 C HA 0.337 4.797 4.460 -0.000 0.000 0.272 176 C C 1.335 176.285 174.990 -0.067 0.000 1.338 176 C CA -0.746 58.233 59.018 -0.065 0.000 1.746 176 C CB -0.522 27.192 27.740 -0.044 0.000 2.020 176 C HN 0.302 nan 8.230 nan 0.000 0.531 177 A N 0.383 123.127 122.820 -0.126 0.000 2.340 177 A HA 0.619 4.939 4.320 -0.000 0.000 0.268 177 A C 0.906 178.472 177.584 -0.029 0.000 1.100 177 A CA 0.519 52.509 52.037 -0.078 0.000 0.803 177 A CB 0.294 19.206 19.000 -0.146 0.000 1.043 177 A HN 0.528 nan 8.150 nan 0.000 0.488 178 A N 2.055 124.883 122.820 0.012 0.000 2.431 178 A HA 0.524 4.844 4.320 -0.000 0.000 0.239 178 A C 0.323 177.929 177.584 0.037 0.000 1.230 178 A CA 0.084 52.133 52.037 0.019 0.000 0.928 178 A CB -0.045 18.962 19.000 0.011 0.000 1.006 178 A HN 0.652 nan 8.150 nan 0.000 0.520 179 L N 0.405 121.663 121.223 0.059 0.000 2.333 179 L HA 0.462 4.802 4.340 -0.000 0.000 0.269 179 L C -2.584 174.314 176.870 0.047 0.000 1.010 179 L CA -2.531 52.323 54.840 0.025 0.000 0.818 179 L CB 1.705 43.745 42.059 -0.031 0.000 1.306 179 L HN -0.074 nan 8.230 nan 0.000 0.430 180 P HA 0.139 nan 4.420 nan 0.000 0.270 180 P C -2.561 174.502 177.300 -0.395 0.000 1.223 180 P CA -1.066 61.951 63.100 -0.139 0.000 0.785 180 P CB -0.423 31.221 31.700 -0.093 0.000 0.923 181 P HA 0.032 nan 4.420 nan 0.000 0.269 181 P C -0.437 176.680 177.300 -0.304 0.000 1.215 181 P CA 0.221 62.882 63.100 -0.732 0.000 0.780 181 P CB 0.237 31.605 31.700 -0.553 0.000 0.898 182 Y N 1.547 121.746 120.300 -0.168 0.000 2.426 182 Y HA 0.089 4.639 4.550 -0.000 0.000 0.344 182 Y C -1.202 174.652 175.900 -0.076 0.000 1.256 182 Y CA -1.624 56.427 58.100 -0.081 0.000 1.451 182 Y CB -0.535 37.900 38.460 -0.042 0.000 1.342 182 Y HN 0.319 nan 8.280 nan 0.000 0.600 183 P HA 0.012 nan 4.420 nan 0.000 0.271 183 P C -2.054 175.264 177.300 0.029 0.000 1.218 183 P CA -1.286 61.844 63.100 0.049 0.000 0.780 183 P CB 0.351 32.067 31.700 0.027 0.000 0.901 184 P HA -0.225 nan 4.420 nan 0.000 0.218 184 P C 1.066 178.353 177.300 -0.021 0.000 1.148 184 P CA 1.661 64.759 63.100 -0.003 0.000 0.822 184 P CB -0.309 31.389 31.700 -0.004 0.000 0.784 185 A N -0.214 122.586 122.820 -0.032 0.000 1.930 185 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 185 A C 2.455 180.009 177.584 -0.050 0.000 1.175 185 A CA 1.637 53.645 52.037 -0.048 0.000 0.627 185 A CB -1.533 17.419 19.000 -0.080 0.000 0.815 185 A HN 0.073 nan 8.150 nan 0.000 0.443 186 V N -0.060 119.807 119.914 -0.077 0.000 2.358 186 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 186 V C 2.546 178.549 176.094 -0.150 0.000 1.047 186 V CA 1.765 63.978 62.300 -0.146 0.000 1.035 186 V CB -0.706 30.978 31.823 -0.232 0.000 0.658 186 V HN 0.558 nan 8.190 nan 0.000 0.452 187 L N 0.171 121.335 121.223 -0.099 0.000 2.017 187 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 187 L C 2.413 179.180 176.870 -0.171 0.000 1.073 187 L CA 2.292 57.077 54.840 -0.092 0.000 0.745 187 L CB -0.595 41.456 42.059 -0.013 0.000 0.894 187 L HN 0.462 nan 8.230 nan 0.000 0.432 188 D N -0.400 119.913 120.400 -0.145 0.000 2.097 188 D HA -0.290 4.350 4.640 -0.000 0.000 0.195 188 D C 2.036 178.172 176.300 -0.274 0.000 0.989 188 D CA 1.286 55.142 54.000 -0.240 0.000 0.827 188 D CB -0.111 40.647 40.800 -0.071 0.000 0.966 188 D HN 0.219 nan 8.370 nan 0.000 0.456 189 F N 0.899 120.700 119.950 -0.248 0.000 2.046 189 F HA -0.124 4.403 4.527 -0.000 0.000 0.297 189 F C 2.026 177.613 175.800 -0.355 0.000 1.123 189 F CA 1.469 59.322 58.000 -0.245 0.000 1.199 189 F CB -0.499 38.381 39.000 -0.200 0.000 0.972 189 F HN -0.006 nan 8.300 nan 0.000 0.474 190 L N 0.082 121.118 121.223 -0.311 0.000 2.051 190 L HA -0.297 4.043 4.340 -0.000 0.000 0.214 190 L C 2.666 179.306 176.870 -0.385 0.000 1.076 190 L CA 1.896 56.501 54.840 -0.391 0.000 0.758 190 L CB -0.704 41.216 42.059 -0.232 0.000 0.890 190 L HN 0.170 nan 8.230 nan 0.000 0.433 191 R N -1.408 118.848 120.500 -0.407 0.000 2.090 191 R HA -0.074 4.266 4.340 -0.000 0.000 0.228 191 R C 1.567 177.737 176.300 -0.217 0.000 1.110 191 R CA 0.947 56.823 56.100 -0.373 0.000 0.973 191 R CB -0.054 29.913 30.300 -0.554 0.000 0.869 191 R HN 0.487 nan 8.270 nan 0.000 0.440 192 H N -1.810 117.126 119.070 -0.224 0.000 3.058 192 H HA 0.356 4.912 4.556 -0.000 0.000 0.266 192 H C 1.292 176.452 175.328 -0.281 0.000 1.135 192 H CA 0.152 56.081 56.048 -0.199 0.000 1.174 192 H CB 0.388 30.075 29.762 -0.125 0.000 1.581 192 H HN 0.159 nan 8.280 nan 0.000 0.553 193 A N 1.066 123.626 122.820 -0.434 0.000 1.873 193 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 193 A C 2.385 179.764 177.584 -0.342 0.000 1.186 193 A CA 1.517 53.202 52.037 -0.587 0.000 0.616 193 A CB -0.752 17.323 19.000 -1.541 0.000 0.823 193 A HN 0.150 nan 8.150 nan 0.000 0.442 194 V N 0.606 120.352 119.914 -0.280 0.000 2.469 194 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 194 V C 2.630 178.666 176.094 -0.098 0.000 1.064 194 V CA 2.308 64.527 62.300 -0.134 0.000 1.066 194 V CB -0.911 30.858 31.823 -0.091 0.000 0.667 194 V HN 0.559 nan 8.190 nan 0.000 0.461 195 R N 0.417 120.859 120.500 -0.096 0.000 2.105 195 R HA 0.106 4.446 4.340 -0.000 0.000 0.214 195 R C 1.282 177.537 176.300 -0.074 0.000 1.091 195 R CA 0.140 56.199 56.100 -0.068 0.000 1.007 195 R CB -0.136 30.132 30.300 -0.054 0.000 0.912 195 R HN 0.559 nan 8.270 nan 0.000 0.450 196 R N 1.606 122.056 120.500 -0.083 0.000 2.532 196 R HA 0.281 4.621 4.340 -0.000 0.000 0.272 196 R C -0.598 175.642 176.300 -0.100 0.000 1.032 196 R CA -0.510 55.543 56.100 -0.079 0.000 1.089 196 R CB 0.441 30.706 30.300 -0.059 0.000 1.098 196 R HN -0.299 nan 8.270 nan 0.000 0.526 197 T N 1.295 115.791 114.554 -0.097 0.000 2.923 197 T HA -0.060 4.290 4.350 -0.000 0.000 0.320 197 T C 1.652 176.229 174.700 -0.206 0.000 1.074 197 T CA -0.161 61.861 62.100 -0.129 0.000 1.131 197 T CB 0.647 69.454 68.868 -0.103 0.000 1.058 197 T HN 0.471 nan 8.240 nan 0.000 0.535 198 V N 3.761 123.499 119.914 -0.293 0.000 2.295 198 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 198 V C 2.669 178.274 176.094 -0.814 0.000 1.049 198 V CA 1.779 63.737 62.300 -0.570 0.000 1.024 198 V CB -0.636 30.859 31.823 -0.547 0.000 0.648 198 V HN 0.754 nan 8.190 nan 0.000 0.447 199 R N -0.023 120.189 120.500 -0.480 0.000 2.112 199 R HA -0.267 4.073 4.340 -0.000 0.000 0.242 199 R C 2.382 178.614 176.300 -0.113 0.000 1.137 199 R CA 2.011 57.968 56.100 -0.238 0.000 0.944 199 R CB -0.638 29.605 30.300 -0.096 0.000 0.857 199 R HN 0.533 nan 8.270 nan 0.000 0.435 200 A N -0.438 122.322 122.820 -0.099 0.000 1.940 200 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 200 A C 2.199 179.812 177.584 0.049 0.000 1.176 200 A CA 2.099 54.125 52.037 -0.019 0.000 0.631 200 A CB -0.470 18.511 19.000 -0.032 0.000 0.814 200 A HN 0.380 nan 8.150 nan 0.000 0.446 201 S N -1.218 114.491 115.700 0.014 0.000 2.395 201 S HA 0.041 4.511 4.470 -0.000 0.000 0.225 201 S C 1.573 176.492 174.600 0.532 0.000 1.027 201 S CA 0.693 59.019 58.200 0.210 0.000 0.965 201 S CB -0.507 62.750 63.200 0.095 0.000 0.812 201 S HN 0.633 nan 8.310 nan 0.000 0.482 202 F N 1.617 121.725 119.950 0.264 0.000 2.216 202 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 202 F C 2.419 178.358 175.800 0.232 0.000 1.085 202 F CA 0.655 58.852 58.000 0.328 0.000 1.326 202 F CB -0.173 38.917 39.000 0.151 0.000 1.027 202 F HN 0.262 nan 8.300 nan 0.000 0.497 203 E N -0.506 119.888 120.200 0.323 0.000 2.274 203 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 203 E C 0.617 177.278 176.600 0.101 0.000 0.996 203 E CA 0.525 57.024 56.400 0.164 0.000 0.840 203 E CB 0.102 29.867 29.700 0.107 0.000 0.772 203 E HN 0.257 nan 8.360 nan 0.000 0.491 204 Q N 0.875 120.764 119.800 0.149 0.000 2.815 204 Q HA 0.247 4.587 4.340 -0.000 0.000 0.329 204 Q C -2.440 173.502 176.000 -0.097 0.000 1.037 204 Q CA -1.643 54.189 55.803 0.049 0.000 1.002 204 Q CB 1.014 29.812 28.738 0.101 0.000 1.274 204 Q HN 0.133 nan 8.270 nan 0.000 0.452 205 P HA 0.052 nan 4.420 nan 0.000 0.271 205 P C -0.231 176.393 177.300 -1.127 0.000 1.244 205 P CA -0.265 62.010 63.100 -1.374 0.000 0.793 205 P CB 0.809 31.899 31.700 -1.016 0.000 0.984 206 V N 1.860 120.878 119.914 -1.493 0.000 2.555 206 V HA 0.338 4.458 4.120 -0.000 0.000 0.302 206 V C -2.222 173.576 176.094 -0.494 0.000 1.038 206 V CA -2.043 59.816 62.300 -0.736 0.000 0.887 206 V CB 1.450 32.926 31.823 -0.578 0.000 0.991 206 V HN 0.513 nan 8.190 nan 0.000 0.434 207 P HA 0.001 nan 4.420 nan 0.000 0.264 207 P C 1.008 178.227 177.300 -0.136 0.000 1.183 207 P CA 0.375 63.360 63.100 -0.191 0.000 0.763 207 P CB 0.567 32.190 31.700 -0.129 0.000 0.807 208 S N 3.284 118.929 115.700 -0.092 0.000 2.420 208 S HA -0.268 4.202 4.470 -0.000 0.000 0.237 208 S C 1.845 176.450 174.600 0.008 0.000 1.023 208 S CA 1.356 59.544 58.200 -0.020 0.000 0.991 208 S CB -1.095 62.109 63.200 0.005 0.000 0.792 208 S HN 0.457 nan 8.310 nan 0.000 0.488 209 A N 1.701 124.514 122.820 -0.012 0.000 1.933 209 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 209 A C 1.829 179.421 177.584 0.014 0.000 1.175 209 A CA 1.662 53.702 52.037 0.006 0.000 0.628 209 A CB -0.615 18.381 19.000 -0.007 0.000 0.814 209 A HN 0.588 nan 8.150 nan 0.000 0.444 210 D N -1.283 119.107 120.400 -0.016 0.000 2.339 210 D HA 0.077 4.717 4.640 -0.000 0.000 0.217 210 D C 1.899 178.187 176.300 -0.020 0.000 1.050 210 D CA 0.168 54.158 54.000 -0.017 0.000 0.856 210 D CB -0.075 40.689 40.800 -0.060 0.000 0.922 210 D HN 0.450 nan 8.370 nan 0.000 0.518 211 R N 0.574 121.081 120.500 0.012 0.000 2.090 211 R HA -0.018 4.322 4.340 -0.000 0.000 0.228 211 R C -0.644 175.760 176.300 0.174 0.000 1.110 211 R CA 0.774 56.894 56.100 0.033 0.000 0.973 211 R CB -0.968 29.407 30.300 0.125 0.000 0.869 211 R HN 0.159 nan 8.270 nan 0.000 0.440 212 P HA -0.156 nan 4.420 nan 0.000 0.216 212 P C 0.941 178.394 177.300 0.254 0.000 1.150 212 P CA 1.719 65.007 63.100 0.313 0.000 0.843 212 P CB 0.016 31.834 31.700 0.197 0.000 0.787 213 A N -0.687 122.235 122.820 0.169 0.000 1.933 213 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 213 A C 2.217 179.872 177.584 0.118 0.000 1.175 213 A CA 1.350 53.495 52.037 0.180 0.000 0.628 213 A CB -1.599 17.520 19.000 0.198 0.000 0.814 213 A HN 0.118 nan 8.150 nan 0.000 0.444 214 L N -2.580 118.641 121.223 -0.004 0.000 2.046 214 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 214 L C 2.624 179.530 176.870 0.060 0.000 1.077 214 L CA 1.375 56.163 54.840 -0.085 0.000 0.747 214 L CB -0.538 41.301 42.059 -0.367 0.000 0.896 214 L HN 0.625 nan 8.230 nan 0.000 0.432 215 W N 0.054 121.450 121.300 0.161 0.000 2.358 215 W HA -0.141 4.519 4.660 -0.000 0.000 0.303 215 W C 2.862 179.491 176.519 0.183 0.000 1.208 215 W CA 0.633 58.087 57.345 0.181 0.000 1.274 215 W CB -0.176 29.372 29.460 0.147 0.000 1.138 215 W HN -0.017 nan 8.180 nan 0.000 0.515 216 R N -0.006 120.727 120.500 0.389 0.000 2.075 216 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 216 R C 2.317 178.779 176.300 0.269 0.000 1.126 216 R CA 1.484 57.754 56.100 0.284 0.000 0.963 216 R CB -0.688 29.752 30.300 0.233 0.000 0.858 216 R HN 0.165 nan 8.270 nan 0.000 0.435 217 A N 0.945 123.933 122.820 0.281 0.000 1.902 217 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 217 A C 2.031 179.788 177.584 0.288 0.000 1.181 217 A CA 1.074 53.282 52.037 0.284 0.000 0.623 217 A CB -0.503 18.654 19.000 0.263 0.000 0.818 217 A HN 0.279 nan 8.150 nan 0.000 0.443 218 L N 0.088 121.474 121.223 0.270 0.000 2.017 218 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 218 L C 2.275 179.351 176.870 0.343 0.000 1.073 218 L CA 2.479 57.407 54.840 0.148 0.000 0.745 218 L CB -0.585 41.466 42.059 -0.015 0.000 0.894 218 L HN 0.533 nan 8.230 nan 0.000 0.432 219 E N -0.750 119.680 120.200 0.383 0.000 2.038 219 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 219 E C 2.162 178.869 176.600 0.178 0.000 1.000 219 E CA 1.149 57.724 56.400 0.292 0.000 0.803 219 E CB -0.167 29.620 29.700 0.145 0.000 0.750 219 E HN 0.227 nan 8.360 nan 0.000 0.448 220 K N 0.628 121.138 120.400 0.184 0.000 2.032 220 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 220 K C 1.969 178.664 176.600 0.158 0.000 1.048 220 K CA 1.010 57.385 56.287 0.147 0.000 0.927 220 K CB -0.604 31.998 32.500 0.169 0.000 0.712 220 K HN 0.081 nan 8.250 nan 0.000 0.441 221 F N 1.255 121.254 119.950 0.080 0.000 2.046 221 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 221 F C 2.159 177.977 175.800 0.029 0.000 1.123 221 F CA 1.421 59.454 58.000 0.055 0.000 1.199 221 F CB -0.554 38.474 39.000 0.046 0.000 0.972 221 F HN -0.226 nan 8.300 nan 0.000 0.474 222 V N 0.325 120.277 119.914 0.063 0.000 2.407 222 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 222 V C 2.527 178.470 176.094 -0.251 0.000 1.055 222 V CA 2.317 64.572 62.300 -0.076 0.000 1.049 222 V CB -1.404 30.526 31.823 0.178 0.000 0.662 222 V HN 0.646 nan 8.190 nan 0.000 0.455 223 T N -2.550 111.877 114.554 -0.212 0.000 2.915 223 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 223 T C 1.746 176.421 174.700 -0.042 0.000 1.071 223 T CA 1.361 63.376 62.100 -0.142 0.000 1.132 223 T CB -0.229 68.611 68.868 -0.046 0.000 0.878 223 T HN 0.258 nan 8.240 nan 0.000 0.479 224 V N 1.070 120.925 119.914 -0.097 0.000 2.719 224 V HA -0.012 4.107 4.120 -0.000 0.000 0.252 224 V C 2.761 178.766 176.094 -0.148 0.000 1.065 224 V CA 1.228 63.471 62.300 -0.096 0.000 1.086 224 V CB -0.309 31.463 31.823 -0.085 0.000 0.700 224 V HN 0.450 nan 8.190 nan 0.000 0.467 225 Q N -0.743 118.899 119.800 -0.264 0.000 2.349 225 Q HA 0.213 4.553 4.340 -0.000 0.000 0.209 225 Q C 0.313 176.228 176.000 -0.141 0.000 0.920 225 Q CA 0.589 56.217 55.803 -0.291 0.000 0.901 225 Q CB 1.089 29.459 28.738 -0.614 0.000 1.021 225 Q HN 0.487 nan 8.270 nan 0.000 0.519 226 V N 0.521 120.401 119.914 -0.056 0.000 2.604 226 V HA 0.606 4.726 4.120 -0.000 0.000 0.305 226 V C 0.337 176.540 176.094 0.181 0.000 1.043 226 V CA -0.923 61.410 62.300 0.054 0.000 0.888 226 V CB 1.517 33.399 31.823 0.099 0.000 0.995 226 V HN 0.176 nan 8.190 nan 0.000 0.429 227 G N 1.715 110.556 108.800 0.069 0.000 2.539 227 G HA2 0.647 4.607 3.960 -0.000 0.000 0.258 227 G HA3 0.647 4.607 3.960 -0.000 0.000 0.258 227 G C 0.175 175.025 174.900 -0.084 0.000 1.202 227 G CA 0.345 45.460 45.100 0.025 0.000 0.851 227 G HN 1.592 nan 8.290 nan 0.000 0.556 228 G N -2.190 106.523 108.800 -0.144 0.000 2.340 228 G HA2 0.292 4.252 3.960 -0.000 0.000 0.527 228 G HA3 0.292 4.252 3.960 -0.000 0.000 0.527 228 G C -1.039 173.689 174.900 -0.287 0.000 1.381 228 G CA -0.081 44.845 45.100 -0.291 0.000 1.001 228 G HN 1.546 nan 8.290 nan 0.000 0.626 229 V N 2.437 122.221 119.914 -0.216 0.000 2.218 229 V HA 0.337 4.457 4.120 -0.000 0.000 0.261 229 V C 0.536 176.568 176.094 -0.102 0.000 1.142 229 V CA -0.777 61.457 62.300 -0.110 0.000 0.965 229 V CB -0.572 31.214 31.823 -0.062 0.000 1.190 229 V HN 0.689 nan 8.190 nan 0.000 0.478 230 H N 4.610 123.660 119.070 -0.033 0.000 3.901 230 H HA 0.010 4.566 4.556 -0.000 0.000 0.233 230 H C 1.719 176.869 175.328 -0.297 0.000 1.479 230 H CA 0.761 56.767 56.048 -0.071 0.000 1.555 230 H CB 0.270 29.980 29.762 -0.087 0.000 1.802 230 H HN 0.858 nan 8.280 nan 0.000 0.666 231 S N 2.467 118.151 115.700 -0.026 0.000 2.453 231 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 231 S C 1.996 176.566 174.600 -0.050 0.000 1.005 231 S CA -0.091 58.078 58.200 -0.052 0.000 0.949 231 S CB -0.354 62.852 63.200 0.011 0.000 0.774 231 S HN 0.794 nan 8.310 nan 0.000 0.510 232 W N 2.000 123.348 121.300 0.079 0.000 2.480 232 W HA 0.007 4.667 4.660 -0.000 0.000 0.257 232 W C 1.139 177.687 176.519 0.047 0.000 1.235 232 W CA 0.433 57.820 57.345 0.070 0.000 1.218 232 W CB -0.766 28.806 29.460 0.188 0.000 1.131 232 W HN 0.287 nan 8.180 nan 0.000 0.606 233 R N 0.710 120.792 120.500 -0.698 0.000 2.280 233 R HA -0.084 4.256 4.340 -0.000 0.000 0.207 233 R C 2.323 178.463 176.300 -0.267 0.000 1.043 233 R CA 0.997 56.724 56.100 -0.621 0.000 1.006 233 R CB -0.315 29.568 30.300 -0.696 0.000 0.885 233 R HN 0.113 nan 8.270 nan 0.000 0.467 234 Q N 0.133 119.825 119.800 -0.179 0.000 2.364 234 Q HA -0.050 4.290 4.340 -0.000 0.000 0.207 234 Q C 1.433 177.361 176.000 -0.119 0.000 0.970 234 Q CA 1.079 56.810 55.803 -0.121 0.000 0.888 234 Q CB 0.222 28.912 28.738 -0.080 0.000 0.951 234 Q HN 0.421 nan 8.270 nan 0.000 0.469 235 L N -0.184 120.971 121.223 -0.113 0.000 2.640 235 L HA 0.128 4.468 4.340 -0.000 0.000 0.230 235 L C 0.331 177.060 176.870 -0.236 0.000 1.123 235 L CA -0.253 54.496 54.840 -0.151 0.000 0.900 235 L CB 0.645 42.623 42.059 -0.135 0.000 1.146 235 L HN -0.174 nan 8.230 nan 0.000 0.484 236 V N 1.628 121.392 119.914 -0.250 0.000 2.585 236 V HA 0.084 4.204 4.120 -0.000 0.000 0.296 236 V C -1.744 174.087 176.094 -0.438 0.000 1.035 236 V CA -1.225 60.784 62.300 -0.486 0.000 1.084 236 V CB 0.113 31.707 31.823 -0.381 0.000 0.953 236 V HN 0.080 nan 8.190 nan 0.000 0.483 237 P HA 0.112 nan 4.420 nan 0.000 0.264 237 P C -0.118 177.082 177.300 -0.166 0.000 1.183 237 P CA 0.443 63.386 63.100 -0.262 0.000 0.763 237 P CB 0.416 32.039 31.700 -0.128 0.000 0.807 238 S N 0.000 115.644 115.700 -0.093 0.000 2.498 238 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 238 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 238 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 238 S HN 0.000 nan 8.310 nan 0.000 0.517