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 1j17_1_T DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQX DATA SEQUENCE VRLGEHNINV LEGNEQFVNA AKIIKHPNFD RETYNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASSSFI ITDNMVcVFL EGKDAcQGDS GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.126 176.117 0.015 0.000 1.063 16 I CA 0.000 61.305 61.300 0.008 0.000 1.566 16 I CB 0.000 37.970 38.000 -0.051 0.000 1.214 17 V N 4.132 124.068 119.914 0.036 0.000 2.439 17 V HA 0.670 4.790 4.120 0.000 0.000 0.282 17 V C 1.190 177.304 176.094 0.034 0.000 1.039 17 V CA 0.507 62.828 62.300 0.034 0.000 0.913 17 V CB 1.206 33.054 31.823 0.043 0.000 0.983 17 V HN 1.143 nan 8.190 nan 0.000 0.460 18 G N 3.489 112.302 108.800 0.022 0.000 2.153 18 G HA2 -0.157 3.803 3.960 0.000 0.000 0.252 18 G HA3 -0.157 3.803 3.960 0.000 0.000 0.252 18 G C 0.490 175.412 174.900 0.038 0.000 0.994 18 G CA 0.246 45.356 45.100 0.016 0.000 0.698 18 G HN 1.298 nan 8.290 nan 0.000 0.521 19 G N -0.771 108.050 108.800 0.034 0.000 2.606 19 G HA2 0.842 4.802 3.960 0.000 0.000 0.262 19 G HA3 0.842 4.802 3.960 0.000 0.000 0.262 19 G C -0.320 174.638 174.900 0.097 0.000 1.394 19 G CA -0.411 44.712 45.100 0.039 0.000 1.044 19 G HN 1.236 nan 8.290 nan 0.000 0.553 20 Y N -3.082 117.211 120.300 -0.011 0.000 2.576 20 Y HA 0.683 5.233 4.550 -0.000 0.000 0.346 20 Y C -0.091 175.800 175.900 -0.015 0.000 1.018 20 Y CA -1.450 56.644 58.100 -0.010 0.000 1.050 20 Y CB 0.631 39.088 38.460 -0.005 0.000 1.280 20 Y HN 0.390 nan 8.280 nan 0.000 0.474 21 T N 2.707 117.322 114.554 0.102 0.000 2.799 21 T HA 0.198 4.548 4.350 0.000 0.000 0.296 21 T C -0.074 174.688 174.700 0.104 0.000 0.947 21 T CA -0.276 61.847 62.100 0.038 0.000 1.141 21 T CB -0.615 68.305 68.868 0.086 0.000 0.891 21 T HN 0.773 nan 8.240 nan 0.000 0.533 22 c N 4.424 123.018 118.600 -0.011 0.000 2.689 22 c HA 0.142 4.712 4.570 0.000 0.000 0.409 22 c C 1.140 175.299 174.090 0.115 0.000 1.293 22 c CA -1.048 55.301 56.329 0.034 0.000 2.136 22 c CB -0.253 42.216 42.510 -0.069 0.000 2.719 22 c HN 0.658 nan 8.230 nan 0.000 0.644 23 Q N 1.371 121.208 119.800 0.061 0.000 2.395 23 Q HA 0.090 4.430 4.340 0.000 0.000 0.271 23 Q C 0.268 176.142 176.000 -0.210 0.000 1.026 23 Q CA 0.306 56.089 55.803 -0.034 0.000 0.900 23 Q CB 0.273 29.003 28.738 -0.013 0.000 1.266 23 Q HN 0.776 nan 8.270 nan 0.000 0.430 24 E N 2.813 122.753 120.200 -0.433 0.000 2.585 24 E HA -0.182 4.168 4.350 0.000 0.000 0.252 24 E C -0.253 176.167 176.600 -0.300 0.000 0.981 24 E CA 0.159 56.135 56.400 -0.707 0.000 0.943 24 E CB 0.094 29.483 29.700 -0.519 0.000 0.923 24 E HN 0.447 nan 8.360 nan 0.000 0.486 25 N N 2.387 120.960 118.700 -0.211 0.000 2.714 25 N HA -0.231 4.509 4.740 0.000 0.000 0.250 25 N C 0.481 175.942 175.510 -0.082 0.000 1.117 25 N CA 1.235 54.235 53.050 -0.084 0.000 0.719 25 N CB -1.684 36.772 38.487 -0.052 0.000 1.081 25 N HN 0.541 nan 8.380 nan 0.000 0.557 26 S N -1.971 113.672 115.700 -0.095 0.000 2.562 26 S HA 0.181 4.651 4.470 0.000 0.000 0.221 26 S C 0.759 175.304 174.600 -0.093 0.000 0.975 26 S CA 0.203 58.365 58.200 -0.063 0.000 0.918 26 S CB 0.587 63.767 63.200 -0.033 0.000 0.772 26 S HN 0.096 nan 8.310 nan 0.000 0.531 27 V N 3.430 123.231 119.914 -0.190 0.000 2.361 27 V HA 0.330 4.450 4.120 0.000 0.000 0.252 27 V C -1.718 174.076 176.094 -0.499 0.000 0.986 27 V CA -1.458 60.573 62.300 -0.449 0.000 1.033 27 V CB 0.965 32.511 31.823 -0.462 0.000 1.282 27 V HN 0.221 nan 8.190 nan 0.000 0.514 28 P HA -0.146 nan 4.420 nan 0.000 0.228 28 P C 0.989 178.248 177.300 -0.069 0.000 1.151 28 P CA 1.208 64.237 63.100 -0.118 0.000 0.770 28 P CB 0.073 31.771 31.700 -0.002 0.000 0.786 29 Y N -1.297 119.033 120.300 0.050 0.000 2.482 29 Y HA 0.374 4.924 4.550 -0.000 0.000 0.270 29 Y C 1.198 177.142 175.900 0.072 0.000 1.152 29 Y CA -1.075 57.059 58.100 0.058 0.000 1.292 29 Y CB -1.292 37.196 38.460 0.046 0.000 1.070 29 Y HN -0.135 nan 8.280 nan 0.000 0.528 30 Q N 2.766 122.438 119.800 -0.214 0.000 2.304 30 Q HA 0.437 4.777 4.340 0.000 0.000 0.260 30 Q C -0.514 175.579 176.000 0.154 0.000 0.965 30 Q CA -0.451 55.335 55.803 -0.028 0.000 0.898 30 Q CB 1.272 29.885 28.738 -0.210 0.000 1.196 30 Q HN 0.344 nan 8.270 nan 0.000 0.402 31 V N 0.876 120.921 119.914 0.219 0.000 3.001 31 V HA 0.846 4.966 4.120 0.000 0.000 0.314 31 V C -0.761 175.498 176.094 0.275 0.000 1.099 31 V CA -0.679 61.752 62.300 0.219 0.000 0.989 31 V CB 2.029 33.923 31.823 0.119 0.000 1.040 31 V HN 0.746 nan 8.190 nan 0.000 0.434 32 S N 3.167 118.937 115.700 0.117 0.000 2.454 32 S HA 0.701 5.171 4.470 0.000 0.000 0.306 32 S C -0.676 173.826 174.600 -0.163 0.000 1.100 32 S CA -0.763 57.450 58.200 0.023 0.000 1.087 32 S CB 0.752 63.771 63.200 -0.303 0.000 1.019 32 S HN 0.813 nan 8.310 nan 0.000 0.480 33 L N 4.729 125.731 121.223 -0.368 0.000 2.265 33 L HA 0.482 4.822 4.340 0.000 0.000 0.288 33 L C 0.346 176.798 176.870 -0.696 0.000 1.058 33 L CA -0.576 53.911 54.840 -0.587 0.000 0.809 33 L CB 0.921 42.443 42.059 -0.895 0.000 1.179 33 L HN 0.735 nan 8.230 nan 0.000 0.429 38 G N 0.623 109.290 108.800 -0.221 0.000 2.234 38 G HA2 -0.149 3.811 3.960 0.000 0.000 0.235 38 G HA3 -0.149 3.811 3.960 0.000 0.000 0.235 38 G C -0.196 174.756 174.900 0.086 0.000 0.997 38 G CA 0.734 45.807 45.100 -0.045 0.000 0.623 38 G HN 1.921 nan 8.290 nan 0.000 0.514 39 Y N -1.601 118.702 120.300 0.004 0.000 2.624 39 Y HA 0.727 5.277 4.550 0.000 0.000 0.334 39 Y C -0.340 175.616 175.900 0.093 0.000 1.155 39 Y CA -1.597 56.520 58.100 0.029 0.000 1.046 39 Y CB 0.371 38.853 38.460 0.037 0.000 1.316 39 Y HN 0.333 nan 8.280 nan 0.000 0.457 40 H N 3.095 122.209 119.070 0.072 0.000 2.848 40 H HA 0.159 4.715 4.556 -0.000 0.000 0.317 40 H C -0.683 174.743 175.328 0.163 0.000 1.046 40 H CA 0.571 56.593 56.048 -0.044 0.000 1.470 40 H CB 0.872 30.553 29.762 -0.135 0.000 1.483 40 H HN 0.898 nan 8.280 nan 0.000 0.548 41 F N 2.093 121.671 119.950 -0.620 0.000 2.831 41 F HA 0.409 4.936 4.527 0.000 0.000 0.334 41 F C -0.473 175.084 175.800 -0.404 0.000 1.071 41 F CA -0.726 57.069 58.000 -0.342 0.000 1.172 41 F CB 0.135 39.036 39.000 -0.165 0.000 1.054 41 F HN 0.331 nan 8.300 nan 0.000 0.572 42 c N 0.324 118.229 118.600 -1.159 0.000 3.306 42 c HA 0.786 5.356 4.570 0.000 0.000 0.335 42 c C 0.535 174.393 174.090 -0.386 0.000 1.382 42 c CA -0.499 55.468 56.329 -0.604 0.000 1.254 42 c CB 1.221 43.409 42.510 -0.536 0.000 1.555 42 c HN 0.699 nan 8.230 nan 0.000 0.463 43 G N -0.353 108.411 108.800 -0.059 0.000 2.820 43 G HA2 0.869 4.829 3.960 0.000 0.000 0.291 43 G HA3 0.869 4.829 3.960 0.000 0.000 0.291 43 G C -0.425 174.493 174.900 0.030 0.000 1.323 43 G CA 0.093 45.260 45.100 0.113 0.000 1.055 43 G HN 1.483 nan 8.290 nan 0.000 0.520 44 G N -1.766 107.093 108.800 0.097 0.000 2.506 44 G HA2 0.533 4.493 3.960 0.000 0.000 0.292 44 G HA3 0.533 4.493 3.960 0.000 0.000 0.292 44 G C -1.379 173.609 174.900 0.147 0.000 1.425 44 G CA -0.288 44.864 45.100 0.087 0.000 0.788 44 G HN 0.926 nan 8.290 nan 0.000 0.490 45 S N -0.699 115.093 115.700 0.154 0.000 2.521 45 S HA 0.558 5.028 4.470 0.000 0.000 0.295 45 S C -0.884 173.822 174.600 0.177 0.000 1.098 45 S CA -0.525 57.801 58.200 0.210 0.000 0.999 45 S CB 1.803 65.113 63.200 0.183 0.000 1.034 45 S HN 0.779 nan 8.310 nan 0.000 0.483 46 L N 4.670 126.014 121.223 0.203 0.000 2.315 46 L HA 0.460 4.800 4.340 0.000 0.000 0.283 46 L C 0.568 177.527 176.870 0.149 0.000 1.089 46 L CA 0.125 55.066 54.840 0.168 0.000 0.833 46 L CB 0.053 42.209 42.059 0.161 0.000 1.170 46 L HN 0.822 nan 8.230 nan 0.000 0.442 47 I N 1.139 121.792 120.570 0.139 0.000 3.941 47 I HA 0.415 4.585 4.170 0.000 0.000 0.321 47 I C -0.162 176.014 176.117 0.098 0.000 1.284 47 I CA -0.184 61.176 61.300 0.100 0.000 1.226 47 I CB -0.105 37.944 38.000 0.080 0.000 1.045 47 I HN 0.693 nan 8.210 nan 0.000 0.420 48 N N -0.184 118.600 118.700 0.138 0.000 3.227 48 N HA 0.041 4.781 4.740 0.000 0.000 0.241 48 N C -0.089 175.506 175.510 0.142 0.000 1.480 48 N CA -0.109 53.020 53.050 0.131 0.000 0.886 48 N CB 0.282 38.848 38.487 0.132 0.000 1.406 48 N HN -0.018 nan 8.380 nan 0.000 0.514 49 D N -1.272 119.196 120.400 0.113 0.000 2.389 49 D HA -0.201 4.439 4.640 0.000 0.000 0.221 49 D C 0.492 176.835 176.300 0.071 0.000 0.974 49 D CA 1.384 55.435 54.000 0.085 0.000 0.923 49 D CB 0.122 40.959 40.800 0.062 0.000 0.892 49 D HN 0.723 nan 8.370 nan 0.000 0.518 50 Q N -1.930 117.935 119.800 0.109 0.000 2.036 50 Q HA 0.197 4.537 4.340 0.000 0.000 0.208 50 Q C -1.233 174.669 176.000 -0.163 0.000 0.770 50 Q CA -0.493 55.292 55.803 -0.030 0.000 0.992 50 Q CB 0.624 29.321 28.738 -0.068 0.000 1.209 50 Q HN 0.147 nan 8.270 nan 0.000 0.445 51 W N 0.031 121.338 121.300 0.011 0.000 2.883 51 W HA 0.617 5.277 4.660 -0.000 0.000 0.335 51 W C -0.903 175.630 176.519 0.023 0.000 1.083 51 W CA -0.633 56.717 57.345 0.008 0.000 1.233 51 W CB 1.727 31.183 29.460 -0.007 0.000 1.412 51 W HN -0.276 nan 8.180 nan 0.000 0.490 52 V N 3.565 123.635 119.914 0.259 0.000 2.680 52 V HA 0.573 4.693 4.120 0.000 0.000 0.309 52 V C -0.933 175.278 176.094 0.194 0.000 1.052 52 V CA -1.184 61.223 62.300 0.178 0.000 0.908 52 V CB 1.976 33.858 31.823 0.097 0.000 1.001 52 V HN 0.306 nan 8.190 nan 0.000 0.431 53 V N 3.982 123.990 119.914 0.158 0.000 2.459 53 V HA 0.862 4.982 4.120 0.000 0.000 0.295 53 V C -0.068 176.088 176.094 0.103 0.000 1.029 53 V CA 0.505 62.894 62.300 0.148 0.000 0.874 53 V CB 1.853 33.760 31.823 0.140 0.000 0.985 53 V HN 1.039 nan 8.190 nan 0.000 0.438 54 S N 4.473 120.221 115.700 0.080 0.000 2.998 54 S HA 0.894 5.364 4.470 0.000 0.000 0.321 54 S C -0.547 174.043 174.600 -0.015 0.000 1.171 54 S CA -0.007 58.207 58.200 0.023 0.000 0.882 54 S CB 1.651 64.842 63.200 -0.014 0.000 1.301 54 S HN 1.476 nan 8.310 nan 0.000 0.629 55 A N 0.545 123.312 122.820 -0.088 0.000 2.301 55 A HA 0.758 5.078 4.320 0.000 0.000 0.312 55 A C 1.061 178.494 177.584 -0.252 0.000 1.182 55 A CA 0.108 52.053 52.037 -0.152 0.000 0.826 55 A CB 0.615 19.508 19.000 -0.178 0.000 1.134 55 A HN 1.299 nan 8.150 nan 0.000 0.501 56 A N 1.231 123.820 122.820 -0.385 0.000 1.978 56 A HA -0.174 4.146 4.320 0.000 0.000 0.220 56 A C 1.746 178.971 177.584 -0.598 0.000 1.170 56 A CA 1.812 53.497 52.037 -0.586 0.000 0.636 56 A CB -0.981 17.354 19.000 -1.108 0.000 0.810 56 A HN 1.102 nan 8.150 nan 0.000 0.448 57 H N -2.124 116.590 119.070 -0.593 0.000 2.561 57 H HA -0.010 4.546 4.556 0.000 0.000 0.278 57 H C 1.034 176.370 175.328 0.013 0.000 1.014 57 H CA 1.233 57.141 56.048 -0.233 0.000 1.211 57 H CB -0.528 29.186 29.762 -0.080 0.000 1.365 57 H HN 0.395 nan 8.280 nan 0.000 0.594 58 c N 1.220 119.667 118.600 -0.255 0.000 2.673 58 c HA 0.113 4.683 4.570 0.000 0.000 0.274 58 c C 0.659 174.825 174.090 0.127 0.000 1.276 58 c CA -0.733 55.573 56.329 -0.038 0.000 1.701 58 c CB -2.352 40.080 42.510 -0.130 0.000 1.836 58 c HN 0.536 nan 8.230 nan 0.000 0.596 59 Y N 3.027 123.310 120.300 -0.028 0.000 2.610 59 Y HA 0.245 4.795 4.550 -0.000 0.000 0.332 59 Y C 0.418 176.307 175.900 -0.020 0.000 1.201 59 Y CA 1.040 59.135 58.100 -0.009 0.000 1.465 59 Y CB 0.141 38.584 38.460 -0.028 0.000 1.283 59 Y HN 0.248 nan 8.280 nan 0.000 0.563 60 K N 2.772 122.653 120.400 -0.864 0.000 2.527 60 K HA 0.165 4.485 4.320 0.000 0.000 0.260 60 K C 0.422 176.501 176.600 -0.867 0.000 0.937 60 K CA -0.100 55.790 56.287 -0.661 0.000 0.826 60 K CB 2.060 34.264 32.500 -0.493 0.000 1.359 60 K HN 0.639 nan 8.250 nan 0.000 0.434 61 S N 1.161 116.578 115.700 -0.471 0.000 2.447 61 S HA -0.049 4.421 4.470 0.000 0.000 0.233 61 S C 0.473 174.949 174.600 -0.207 0.000 1.006 61 S CA 0.506 58.545 58.200 -0.268 0.000 0.957 61 S CB -0.032 63.128 63.200 -0.067 0.000 0.773 61 S HN 0.508 nan 8.310 nan 0.000 0.507 62 R N -0.007 120.364 120.500 -0.214 0.000 2.533 62 R HA 0.693 5.033 4.340 0.000 0.000 0.288 62 R C -1.599 174.609 176.300 -0.152 0.000 1.039 62 R CA -0.337 55.671 56.100 -0.152 0.000 0.909 62 R CB 1.763 31.993 30.300 -0.116 0.000 1.195 62 R HN 0.239 nan 8.270 nan 0.000 0.438 63 I N 1.697 122.201 120.570 -0.110 0.000 2.619 63 I HA 0.289 4.459 4.170 0.000 0.000 0.292 63 I C -0.338 175.737 176.117 -0.071 0.000 1.100 63 I CA -0.765 60.501 61.300 -0.057 0.000 1.043 63 I CB 2.500 40.492 38.000 -0.013 0.000 1.239 63 I HN 0.506 nan 8.210 nan 0.000 0.420 67 R N 4.111 124.580 120.500 -0.052 0.000 2.343 67 R HA 0.822 5.162 4.340 0.000 0.000 0.320 67 R C -1.333 175.038 176.300 0.118 0.000 0.956 67 R CA -0.632 55.502 56.100 0.057 0.000 0.836 67 R CB 1.858 32.041 30.300 -0.196 0.000 1.151 67 R HN 0.506 nan 8.270 nan 0.000 0.450 68 L N 0.282 121.617 121.223 0.186 0.000 2.313 68 L HA 0.568 4.908 4.340 0.000 0.000 0.268 68 L C 1.237 178.188 176.870 0.135 0.000 1.010 68 L CA -0.248 54.676 54.840 0.141 0.000 0.814 68 L CB 1.575 43.697 42.059 0.104 0.000 1.304 68 L HN 0.842 nan 8.230 nan 0.000 0.441 69 G N -0.251 108.620 108.800 0.118 0.000 2.198 69 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 69 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 69 G C 0.101 175.084 174.900 0.139 0.000 1.025 69 G CA -0.169 44.989 45.100 0.098 0.000 0.769 69 G HN 0.471 nan 8.290 nan 0.000 0.507 70 E N -1.266 119.061 120.200 0.210 0.000 2.277 70 E HA 0.543 4.893 4.350 0.000 0.000 0.274 70 E C 0.733 177.596 176.600 0.438 0.000 1.022 70 E CA -0.483 56.070 56.400 0.256 0.000 0.853 70 E CB 1.674 31.442 29.700 0.113 0.000 1.086 70 E HN 0.460 nan 8.360 nan 0.000 0.397 71 H N 2.162 121.389 119.070 0.262 0.000 1.920 71 H HA 0.162 4.718 4.556 0.000 0.000 0.186 71 H C -0.155 175.376 175.328 0.339 0.000 0.924 71 H CA 0.255 56.468 56.048 0.274 0.000 1.039 71 H CB 0.380 30.219 29.762 0.130 0.000 1.126 71 H HN 0.452 nan 8.280 nan 0.000 0.379 72 N N 1.045 119.808 118.700 0.106 0.000 2.439 72 N HA 0.159 4.899 4.740 0.000 0.000 0.249 72 N C 1.187 176.672 175.510 -0.041 0.000 1.003 72 N CA 0.067 53.120 53.050 0.006 0.000 0.942 72 N CB 0.657 39.157 38.487 0.021 0.000 1.115 72 N HN 0.486 nan 8.380 nan 0.000 0.505 73 I N 0.672 121.118 120.570 -0.207 0.000 3.001 73 I HA 0.020 4.190 4.170 0.000 0.000 0.268 73 I C 0.521 176.526 176.117 -0.187 0.000 1.267 73 I CA 0.619 61.699 61.300 -0.367 0.000 1.472 73 I CB -0.098 37.440 38.000 -0.771 0.000 1.089 73 I HN 0.423 nan 8.210 nan 0.000 0.468 74 N N 0.874 119.511 118.700 -0.105 0.000 2.230 74 N HA 0.265 5.005 4.740 0.000 0.000 0.202 74 N C -0.452 175.052 175.510 -0.011 0.000 1.119 74 N CA 0.268 53.287 53.050 -0.051 0.000 0.851 74 N CB 1.757 40.220 38.487 -0.039 0.000 0.990 74 N HN 0.182 nan 8.380 nan 0.000 0.497 75 V N 1.539 121.455 119.914 0.003 0.000 2.686 75 V HA 0.338 4.458 4.120 0.000 0.000 0.306 75 V C -0.162 175.958 176.094 0.043 0.000 1.065 75 V CA -0.801 61.514 62.300 0.025 0.000 0.894 75 V CB 2.892 34.731 31.823 0.026 0.000 1.004 75 V HN -0.022 nan 8.190 nan 0.000 0.424 76 L N 3.967 125.216 121.223 0.044 0.000 2.361 76 L HA 0.326 4.666 4.340 0.000 0.000 0.278 76 L C 0.982 177.867 176.870 0.026 0.000 1.113 76 L CA 0.293 55.156 54.840 0.039 0.000 0.849 76 L CB 0.695 42.768 42.059 0.023 0.000 1.155 76 L HN 0.778 nan 8.230 nan 0.000 0.452 77 E N 1.853 122.070 120.200 0.027 0.000 2.447 77 E HA 0.154 4.504 4.350 0.000 0.000 0.204 77 E C 1.282 177.885 176.600 0.006 0.000 0.977 77 E CA 0.510 56.927 56.400 0.029 0.000 0.950 77 E CB 0.691 30.428 29.700 0.062 0.000 0.975 77 E HN 0.978 nan 8.360 nan 0.000 0.496 78 G N 1.273 110.061 108.800 -0.019 0.000 2.179 78 G HA2 -0.196 3.764 3.960 0.000 0.000 0.220 78 G HA3 -0.196 3.764 3.960 0.000 0.000 0.220 78 G C 0.547 175.422 174.900 -0.042 0.000 0.990 78 G CA 0.075 45.153 45.100 -0.037 0.000 0.646 78 G HN 0.164 nan 8.290 nan 0.000 0.517 79 N N 0.350 119.031 118.700 -0.032 0.000 2.171 79 N HA 0.160 4.900 4.740 0.000 0.000 0.212 79 N C 0.081 175.567 175.510 -0.041 0.000 1.184 79 N CA 0.160 53.195 53.050 -0.025 0.000 0.888 79 N CB 0.769 39.259 38.487 0.005 0.000 1.038 79 N HN 0.546 nan 8.380 nan 0.000 0.517 80 E N 1.084 121.227 120.200 -0.095 0.000 2.366 80 E HA 0.230 4.580 4.350 0.000 0.000 0.266 80 E C -0.237 176.199 176.600 -0.274 0.000 1.051 80 E CA 0.272 56.578 56.400 -0.156 0.000 0.884 80 E CB 0.968 30.504 29.700 -0.273 0.000 1.006 80 E HN 0.028 nan 8.360 nan 0.000 0.417 81 Q N 1.770 121.473 119.800 -0.162 0.000 2.274 81 Q HA 0.376 4.716 4.340 0.000 0.000 0.268 81 Q C -1.333 174.725 176.000 0.097 0.000 1.015 81 Q CA -0.623 55.108 55.803 -0.120 0.000 0.775 81 Q CB 1.253 29.977 28.738 -0.024 0.000 1.256 81 Q HN 0.368 nan 8.270 nan 0.000 0.442 82 F N 1.742 121.675 119.950 -0.029 0.000 2.426 82 F HA 0.564 5.091 4.527 0.000 0.000 0.348 82 F C -0.038 175.738 175.800 -0.039 0.000 1.124 82 F CA -1.242 56.735 58.000 -0.039 0.000 1.008 82 F CB 1.363 40.337 39.000 -0.042 0.000 1.139 82 F HN 0.142 nan 8.300 nan 0.000 0.452 83 V N 3.082 123.080 119.914 0.140 0.000 2.789 83 V HA 0.391 4.511 4.120 0.000 0.000 0.311 83 V C -0.418 175.677 176.094 0.002 0.000 1.073 83 V CA -1.284 61.045 62.300 0.048 0.000 0.921 83 V CB 2.340 34.172 31.823 0.015 0.000 1.009 83 V HN 0.634 nan 8.190 nan 0.000 0.426 84 N N 1.552 120.240 118.700 -0.020 0.000 2.524 84 N HA 0.610 5.350 4.740 0.000 0.000 0.283 84 N C -0.028 175.440 175.510 -0.071 0.000 1.142 84 N CA -0.252 52.770 53.050 -0.046 0.000 0.984 84 N CB 1.158 39.619 38.487 -0.044 0.000 1.155 84 N HN 0.961 nan 8.380 nan 0.000 0.467 85 A N 0.797 123.568 122.820 -0.082 0.000 2.450 85 A HA 0.488 4.808 4.320 0.000 0.000 0.255 85 A C 0.798 178.319 177.584 -0.106 0.000 1.096 85 A CA -0.177 51.798 52.037 -0.104 0.000 0.778 85 A CB 0.233 19.177 19.000 -0.094 0.000 1.031 85 A HN 0.837 nan 8.150 nan 0.000 0.494 86 A N 2.900 125.636 122.820 -0.140 0.000 1.909 86 A HA 0.276 4.596 4.320 0.000 0.000 0.209 86 A C 0.920 178.442 177.584 -0.102 0.000 1.247 86 A CA 0.808 52.772 52.037 -0.122 0.000 0.660 86 A CB 0.106 19.015 19.000 -0.151 0.000 0.910 86 A HN 0.697 nan 8.150 nan 0.000 0.465 87 K N 0.136 120.452 120.400 -0.140 0.000 2.376 87 K HA 0.649 4.969 4.320 0.000 0.000 0.257 87 K C -1.722 174.864 176.600 -0.024 0.000 0.939 87 K CA -0.159 56.089 56.287 -0.065 0.000 0.809 87 K CB 2.115 34.574 32.500 -0.067 0.000 1.121 87 K HN 0.252 nan 8.250 nan 0.000 0.425 88 I N 4.927 125.538 120.570 0.068 0.000 2.390 88 I HA 0.355 4.525 4.170 0.000 0.000 0.283 88 I C -0.536 175.729 176.117 0.248 0.000 1.016 88 I CA -0.596 60.787 61.300 0.139 0.000 1.151 88 I CB 0.953 39.005 38.000 0.087 0.000 1.293 88 I HN 0.409 nan 8.210 nan 0.000 0.458 89 I N 6.660 127.377 120.570 0.246 0.000 2.359 89 I HA 0.324 4.494 4.170 0.000 0.000 0.284 89 I C 0.057 176.355 176.117 0.302 0.000 1.018 89 I CA -0.632 60.822 61.300 0.256 0.000 1.173 89 I CB 0.907 39.053 38.000 0.244 0.000 1.326 89 I HN 0.472 nan 8.210 nan 0.000 0.462 90 K N 3.921 124.454 120.400 0.221 0.000 2.154 90 K HA 0.232 4.552 4.320 0.000 0.000 0.264 90 K C 0.244 176.982 176.600 0.229 0.000 1.008 90 K CA -0.719 55.665 56.287 0.162 0.000 0.937 90 K CB 0.683 33.191 32.500 0.013 0.000 1.002 90 K HN 0.466 nan 8.250 nan 0.000 0.469 91 H N 4.330 123.408 119.070 0.014 0.000 2.964 91 H HA -0.015 4.541 4.556 -0.000 0.000 0.328 91 H C -1.590 173.739 175.328 0.001 0.000 1.030 91 H CA -1.126 54.801 56.048 -0.201 0.000 1.445 91 H CB 1.046 30.473 29.762 -0.558 0.000 1.449 91 H HN 0.433 nan 8.280 nan 0.000 0.581 92 P HA -0.167 nan 4.420 nan 0.000 0.217 92 P C 0.045 177.404 177.300 0.097 0.000 1.148 92 P CA 1.503 64.592 63.100 -0.017 0.000 0.828 92 P CB 0.288 31.955 31.700 -0.055 0.000 0.783 93 N N -1.268 117.605 118.700 0.287 0.000 2.279 93 N HA 0.097 4.837 4.740 0.000 0.000 0.226 93 N C -0.140 175.481 175.510 0.184 0.000 1.126 93 N CA -0.519 52.670 53.050 0.233 0.000 0.846 93 N CB -0.514 38.101 38.487 0.214 0.000 1.050 93 N HN 0.046 nan 8.380 nan 0.000 0.502 94 F N 2.076 122.060 119.950 0.055 0.000 2.571 94 F HA 0.070 4.597 4.527 0.000 0.000 0.384 94 F C 0.235 175.991 175.800 -0.074 0.000 1.058 94 F CA -0.837 57.135 58.000 -0.047 0.000 1.200 94 F CB 0.321 39.285 39.000 -0.062 0.000 1.077 94 F HN 0.013 nan 8.300 nan 0.000 0.558 95 D N 6.914 126.887 120.400 -0.711 0.000 2.412 95 D HA 0.157 4.797 4.640 0.000 0.000 0.224 95 D C 1.117 176.724 176.300 -1.156 0.000 1.093 95 D CA -0.493 53.086 54.000 -0.702 0.000 0.850 95 D CB 0.766 41.369 40.800 -0.328 0.000 1.046 95 D HN 0.735 nan 8.370 nan 0.000 0.507 96 R N 2.631 122.420 120.500 -1.185 0.000 2.241 96 R HA -0.080 4.260 4.340 0.000 0.000 0.224 96 R C 0.765 176.778 176.300 -0.479 0.000 1.101 96 R CA 0.917 56.454 56.100 -0.940 0.000 0.995 96 R CB 0.012 30.027 30.300 -0.475 0.000 0.870 96 R HN 0.430 nan 8.270 nan 0.000 0.463 97 E N 0.901 120.892 120.200 -0.349 0.000 2.102 97 E HA -0.054 4.296 4.350 0.000 0.000 0.190 97 E C 1.481 177.980 176.600 -0.168 0.000 0.971 97 E CA 1.565 57.849 56.400 -0.194 0.000 0.821 97 E CB 0.283 29.889 29.700 -0.156 0.000 0.777 97 E HN 0.538 nan 8.360 nan 0.000 0.460 98 T N -3.073 111.373 114.554 -0.181 0.000 3.022 98 T HA 0.005 4.355 4.350 0.000 0.000 0.250 98 T C 0.224 174.886 174.700 -0.064 0.000 1.060 98 T CA -0.257 61.749 62.100 -0.157 0.000 1.013 98 T CB -0.036 68.775 68.868 -0.095 0.000 0.982 98 T HN 0.138 nan 8.240 nan 0.000 0.508 99 Y N 0.563 120.691 120.300 -0.288 0.000 4.668 99 Y HA -0.179 4.371 4.550 -0.000 0.000 0.234 99 Y C 0.507 176.484 175.900 0.129 0.000 1.056 99 Y CA -0.170 57.908 58.100 -0.037 0.000 2.025 99 Y CB -2.645 35.712 38.460 -0.171 0.000 1.613 99 Y HN 0.389 nan 8.280 nan 0.000 0.653 100 N N 1.685 120.448 118.700 0.105 0.000 2.518 100 N HA 0.196 4.936 4.740 0.000 0.000 0.266 100 N C 0.228 175.815 175.510 0.128 0.000 1.196 100 N CA 0.897 54.019 53.050 0.120 0.000 0.947 100 N CB 0.063 38.574 38.487 0.039 0.000 1.098 100 N HN 0.326 nan 8.380 nan 0.000 0.450 101 N N 0.358 119.117 118.700 0.099 0.000 2.758 101 N HA -0.215 4.525 4.740 0.000 0.000 0.248 101 N C -1.519 173.980 175.510 -0.018 0.000 1.076 101 N CA 0.393 53.380 53.050 -0.106 0.000 0.696 101 N CB -0.886 37.438 38.487 -0.271 0.000 0.979 101 N HN 0.570 nan 8.380 nan 0.000 0.550 102 D N 1.338 121.781 120.400 0.071 0.000 2.608 102 D HA 0.360 5.000 4.640 0.000 0.000 0.224 102 D C -0.455 175.735 176.300 -0.184 0.000 1.123 102 D CA 0.169 54.170 54.000 0.001 0.000 1.030 102 D CB 0.010 40.971 40.800 0.268 0.000 1.093 102 D HN 0.460 nan 8.370 nan 0.000 0.497 103 I N 1.847 122.233 120.570 -0.307 0.000 2.722 103 I HA 0.446 4.616 4.170 0.000 0.000 0.295 103 I C -1.747 174.311 176.117 -0.098 0.000 1.161 103 I CA -0.927 60.219 61.300 -0.255 0.000 1.032 103 I CB 1.846 39.533 38.000 -0.521 0.000 1.244 103 I HN 0.134 nan 8.210 nan 0.000 0.421 104 M N 7.648 127.286 119.600 0.063 0.000 2.470 104 M HA 0.541 5.021 4.480 0.000 0.000 0.285 104 M C -2.343 174.118 176.300 0.267 0.000 1.213 104 M CA -0.609 54.808 55.300 0.195 0.000 0.901 104 M CB 2.302 34.950 32.600 0.079 0.000 1.718 104 M HN 0.525 nan 8.290 nan 0.000 0.469 105 L N 4.861 126.284 121.223 0.334 0.000 2.329 105 L HA 0.644 4.984 4.340 0.000 0.000 0.279 105 L C -1.173 175.879 176.870 0.303 0.000 1.014 105 L CA -0.757 54.278 54.840 0.324 0.000 0.814 105 L CB 2.156 44.386 42.059 0.285 0.000 1.257 105 L HN 0.699 nan 8.230 nan 0.000 0.424 106 I N 3.356 124.075 120.570 0.248 0.000 2.418 106 I HA 0.310 4.480 4.170 0.000 0.000 0.287 106 I C -0.295 175.708 176.117 -0.190 0.000 1.008 106 I CA -0.557 60.772 61.300 0.047 0.000 1.104 106 I CB 1.931 39.937 38.000 0.009 0.000 1.264 106 I HN 0.482 nan 8.210 nan 0.000 0.438 107 K N 7.355 127.412 120.400 -0.573 0.000 2.211 107 K HA 0.541 4.861 4.320 0.000 0.000 0.275 107 K C -0.784 175.482 176.600 -0.557 0.000 1.024 107 K CA -0.552 55.051 56.287 -1.141 0.000 0.887 107 K CB 0.953 32.551 32.500 -1.503 0.000 1.084 107 K HN 0.564 nan 8.250 nan 0.000 0.463 108 L N 3.076 124.029 121.223 -0.449 0.000 2.436 108 L HA 0.053 4.393 4.340 0.000 0.000 0.265 108 L C 1.767 178.509 176.870 -0.213 0.000 1.168 108 L CA -0.280 54.416 54.840 -0.241 0.000 0.815 108 L CB 1.322 43.288 42.059 -0.154 0.000 1.109 108 L HN 0.858 nan 8.230 nan 0.000 0.462 109 S N -0.212 115.406 115.700 -0.137 0.000 2.442 109 S HA -0.055 4.415 4.470 0.000 0.000 0.236 109 S C 0.585 175.134 174.600 -0.086 0.000 1.007 109 S CA 0.483 58.620 58.200 -0.105 0.000 0.965 109 S CB -0.262 62.895 63.200 -0.071 0.000 0.773 109 S HN 0.752 nan 8.310 nan 0.000 0.504 110 S N 0.301 115.954 115.700 -0.079 0.000 2.547 110 S HA 0.612 5.082 4.470 0.000 0.000 0.270 110 S C -3.463 171.107 174.600 -0.050 0.000 1.150 110 S CA -1.619 56.548 58.200 -0.055 0.000 0.850 110 S CB 1.486 64.665 63.200 -0.035 0.000 1.118 110 S HN 0.120 nan 8.310 nan 0.000 0.461 111 P HA 0.273 nan 4.420 nan 0.000 0.271 111 P C 0.180 177.478 177.300 -0.004 0.000 1.218 111 P CA -0.297 62.795 63.100 -0.013 0.000 0.780 111 P CB 0.557 32.260 31.700 0.003 0.000 0.901 112 V N 0.059 119.977 119.914 0.008 0.000 2.997 112 V HA 0.404 4.524 4.120 0.000 0.000 0.311 112 V C 0.363 176.467 176.094 0.016 0.000 1.066 112 V CA -0.886 61.422 62.300 0.013 0.000 1.039 112 V CB 0.508 32.346 31.823 0.025 0.000 1.081 112 V HN 0.304 nan 8.190 nan 0.000 0.467 113 K N 2.782 123.188 120.400 0.010 0.000 2.284 113 K HA 0.467 4.787 4.320 0.000 0.000 0.287 113 K C -0.780 175.831 176.600 0.018 0.000 1.081 113 K CA -0.199 56.094 56.287 0.010 0.000 0.910 113 K CB 0.780 33.279 32.500 -0.001 0.000 1.088 113 K HN 0.576 nan 8.250 nan 0.000 0.478 114 L N 4.961 126.199 121.223 0.024 0.000 2.331 114 L HA 0.204 4.544 4.340 0.000 0.000 0.278 114 L C 0.738 177.622 176.870 0.025 0.000 1.106 114 L CA -0.003 54.856 54.840 0.032 0.000 0.824 114 L CB 0.190 42.272 42.059 0.039 0.000 1.142 114 L HN 0.867 nan 8.230 nan 0.000 0.443 115 N N 1.943 120.658 118.700 0.026 0.000 3.587 115 N HA 0.303 5.043 4.740 0.000 0.000 0.339 115 N C 0.419 175.943 175.510 0.023 0.000 1.636 115 N CA -0.293 52.769 53.050 0.020 0.000 0.788 115 N CB 1.177 39.671 38.487 0.011 0.000 2.205 115 N HN 0.345 nan 8.380 nan 0.000 0.600 116 A N 0.190 123.020 122.820 0.016 0.000 1.930 116 A HA -0.135 4.185 4.320 0.000 0.000 0.217 116 A C 1.964 179.556 177.584 0.013 0.000 1.175 116 A CA 1.279 53.325 52.037 0.014 0.000 0.627 116 A CB -0.633 18.371 19.000 0.007 0.000 0.815 116 A HN 0.633 nan 8.150 nan 0.000 0.443 117 R N -0.755 119.752 120.500 0.011 0.000 2.300 117 R HA 0.192 4.532 4.340 0.000 0.000 0.199 117 R C -0.510 175.804 176.300 0.023 0.000 0.920 117 R CA 0.410 56.516 56.100 0.010 0.000 1.046 117 R CB -0.582 29.724 30.300 0.009 0.000 0.984 117 R HN 0.252 nan 8.270 nan 0.000 0.493 118 V N 1.378 121.311 119.914 0.032 0.000 2.419 118 V HA 0.690 4.810 4.120 0.000 0.000 0.287 118 V C -0.388 175.742 176.094 0.061 0.000 1.017 118 V CA -0.741 61.589 62.300 0.048 0.000 0.844 118 V CB 1.235 33.085 31.823 0.045 0.000 1.011 118 V HN 0.409 nan 8.190 nan 0.000 0.429 119 A N 3.252 126.124 122.820 0.087 0.000 2.569 119 A HA 0.978 5.298 4.320 0.000 0.000 0.290 119 A C -0.069 177.608 177.584 0.155 0.000 1.136 119 A CA -0.328 51.772 52.037 0.106 0.000 0.710 119 A CB 1.986 21.048 19.000 0.102 0.000 1.303 119 A HN 0.788 nan 8.150 nan 0.000 0.413 120 T N -1.705 112.928 114.554 0.131 0.000 2.918 120 T HA 0.618 4.968 4.350 0.000 0.000 0.283 120 T C -0.262 174.498 174.700 0.101 0.000 1.001 120 T CA -0.540 61.637 62.100 0.129 0.000 1.041 120 T CB 1.351 70.270 68.868 0.085 0.000 1.028 120 T HN 1.572 nan 8.240 nan 0.000 0.511 121 V N 0.888 120.814 119.914 0.020 0.000 2.628 121 V HA 0.747 4.867 4.120 0.000 0.000 0.306 121 V C 0.205 176.243 176.094 -0.093 0.000 1.045 121 V CA -0.850 61.353 62.300 -0.161 0.000 0.905 121 V CB 1.137 32.621 31.823 -0.565 0.000 0.997 121 V HN 1.397 nan 8.190 nan 0.000 0.436 122 A N 6.318 129.082 122.820 -0.092 0.000 2.371 122 A HA 0.637 4.957 4.320 0.000 0.000 0.257 122 A C -0.205 177.350 177.584 -0.049 0.000 1.089 122 A CA -0.419 51.587 52.037 -0.051 0.000 0.794 122 A CB 0.192 19.168 19.000 -0.039 0.000 1.029 122 A HN 0.901 nan 8.150 nan 0.000 0.488 123 L N 3.062 124.273 121.223 -0.021 0.000 2.436 123 L HA 0.297 4.637 4.340 0.000 0.000 0.265 123 L C -1.643 175.224 176.870 -0.005 0.000 1.168 123 L CA -1.664 53.174 54.840 -0.003 0.000 0.815 123 L CB 0.722 42.788 42.059 0.012 0.000 1.109 123 L HN 0.555 nan 8.230 nan 0.000 0.462 124 P HA 0.081 nan 4.420 nan 0.000 0.271 124 P C -0.727 176.576 177.300 0.006 0.000 1.216 124 P CA -0.203 62.898 63.100 0.002 0.000 0.776 124 P CB 1.101 32.808 31.700 0.012 0.000 0.881 128 c N 2.668 121.266 118.600 -0.003 0.000 2.566 128 c HA 0.755 5.325 4.570 0.000 0.000 0.393 128 c C 1.484 175.568 174.090 -0.009 0.000 1.309 128 c CA 0.180 56.507 56.329 -0.003 0.000 1.801 128 c CB -0.947 41.561 42.510 -0.003 0.000 2.493 128 c HN 1.056 nan 8.230 nan 0.000 0.575 129 A N 7.282 130.093 122.820 -0.014 0.000 2.498 129 A HA 0.502 4.822 4.320 0.000 0.000 0.239 129 A C -1.250 176.320 177.584 -0.024 0.000 1.068 129 A CA -0.506 51.518 52.037 -0.022 0.000 0.766 129 A CB -0.195 18.786 19.000 -0.032 0.000 1.003 129 A HN 0.786 nan 8.150 nan 0.000 0.497 133 G N 0.388 109.155 108.800 -0.054 0.000 2.213 133 G HA2 -0.062 3.898 3.960 0.000 0.000 0.226 133 G HA3 -0.062 3.898 3.960 0.000 0.000 0.226 133 G C 0.455 175.327 174.900 -0.046 0.000 0.992 133 G CA 0.530 45.602 45.100 -0.047 0.000 0.632 133 G HN 1.644 nan 8.290 nan 0.000 0.511 134 T N 1.233 115.756 114.554 -0.051 0.000 2.901 134 T HA 0.471 4.821 4.350 0.000 0.000 0.301 134 T C 0.270 174.935 174.700 -0.059 0.000 1.012 134 T CA 0.413 62.485 62.100 -0.047 0.000 1.135 134 T CB 1.640 70.479 68.868 -0.047 0.000 0.936 134 T HN 0.431 nan 8.240 nan 0.000 0.539 135 Q N 1.574 121.350 119.800 -0.040 0.000 2.267 135 Q HA 0.455 4.795 4.340 0.000 0.000 0.255 135 Q C -1.092 174.887 176.000 -0.035 0.000 0.923 135 Q CA -0.218 55.564 55.803 -0.035 0.000 0.925 135 Q CB 0.408 29.144 28.738 -0.003 0.000 1.195 135 Q HN 0.805 nan 8.270 nan 0.000 0.417 136 c N 2.568 121.138 118.600 -0.049 0.000 2.913 136 c HA 0.729 5.299 4.570 0.000 0.000 0.322 136 c C -1.197 172.883 174.090 -0.016 0.000 1.292 136 c CA -0.999 55.300 56.329 -0.050 0.000 1.649 136 c CB 1.279 43.724 42.510 -0.109 0.000 2.139 136 c HN 0.856 nan 8.230 nan 0.000 0.475 137 L N 1.891 123.113 121.223 -0.002 0.000 2.325 137 L HA 0.752 5.092 4.340 0.000 0.000 0.281 137 L C -0.958 175.917 176.870 0.009 0.000 1.004 137 L CA -0.055 54.802 54.840 0.029 0.000 0.823 137 L CB 0.629 42.732 42.059 0.072 0.000 1.236 137 L HN 0.599 nan 8.230 nan 0.000 0.415 138 I N 4.020 124.584 120.570 -0.010 0.000 2.441 138 I HA 0.687 4.857 4.170 0.000 0.000 0.295 138 I C -0.223 175.865 176.117 -0.048 0.000 0.994 138 I CA -0.316 60.982 61.300 -0.004 0.000 1.144 138 I CB 1.981 39.992 38.000 0.017 0.000 1.314 138 I HN 0.739 nan 8.210 nan 0.000 0.445 139 S N 3.066 118.733 115.700 -0.054 0.000 2.588 139 S HA 1.009 5.479 4.470 0.000 0.000 0.275 139 S C -0.531 173.952 174.600 -0.196 0.000 1.130 139 S CA -0.728 57.365 58.200 -0.179 0.000 0.855 139 S CB 2.382 65.438 63.200 -0.241 0.000 1.116 139 S HN 1.159 nan 8.310 nan 0.000 0.472 140 G N -0.279 108.305 108.800 -0.360 0.000 2.316 140 G HA2 0.396 4.356 3.960 0.000 0.000 0.296 140 G HA3 0.396 4.356 3.960 0.000 0.000 0.296 140 G C -1.515 173.129 174.900 -0.428 0.000 1.399 140 G CA -0.813 44.089 45.100 -0.330 0.000 0.833 140 G HN 0.648 nan 8.290 nan 0.000 0.565 141 W N 1.249 122.472 121.300 -0.128 0.000 2.862 141 W HA 0.424 5.083 4.660 -0.000 0.000 0.426 141 W C 0.941 177.397 176.519 -0.106 0.000 0.950 141 W CA -0.209 56.990 57.345 -0.244 0.000 2.150 141 W CB 0.983 30.080 29.460 -0.605 0.000 1.161 141 W HN 0.805 nan 8.180 nan 0.000 0.696 142 G N 1.107 110.009 108.800 0.169 0.000 2.588 142 G HA2 -0.027 3.933 3.960 0.000 0.000 0.281 142 G HA3 -0.027 3.933 3.960 0.000 0.000 0.281 142 G C -0.004 174.965 174.900 0.115 0.000 1.236 142 G CA -0.477 44.735 45.100 0.186 0.000 0.969 142 G HN -0.020 nan 8.290 nan 0.000 0.504 143 N N -0.668 118.098 118.700 0.111 0.000 2.292 143 N HA -0.046 4.694 4.740 0.000 0.000 0.258 143 N C 1.519 177.062 175.510 0.054 0.000 1.261 143 N CA 0.864 53.960 53.050 0.077 0.000 0.845 143 N CB 0.828 39.359 38.487 0.072 0.000 1.064 143 N HN 0.482 nan 8.380 nan 0.000 0.471 144 T N 0.857 115.435 114.554 0.040 0.000 3.086 144 T HA 0.248 4.598 4.350 0.000 0.000 0.250 144 T C 0.697 175.413 174.700 0.026 0.000 1.074 144 T CA -0.106 62.011 62.100 0.027 0.000 0.988 144 T CB -0.238 68.641 68.868 0.018 0.000 0.988 144 T HN 0.279 nan 8.240 nan 0.000 0.530 145 L N 0.828 122.068 121.223 0.029 0.000 2.334 145 L HA 0.524 4.864 4.340 0.000 0.000 0.276 145 L C 1.443 178.328 176.870 0.025 0.000 1.014 145 L CA -0.813 54.042 54.840 0.024 0.000 0.815 145 L CB 1.855 43.926 42.059 0.021 0.000 1.268 145 L HN 0.025 nan 8.230 nan 0.000 0.428 146 S N 0.174 115.887 115.700 0.022 0.000 2.461 146 S HA -0.005 4.465 4.470 0.000 0.000 0.228 146 S C 0.619 175.227 174.600 0.014 0.000 1.005 146 S CA 0.490 58.703 58.200 0.022 0.000 0.942 146 S CB 0.132 63.347 63.200 0.024 0.000 0.776 146 S HN 0.602 nan 8.310 nan 0.000 0.514 147 S N -0.661 115.046 115.700 0.013 0.000 2.619 147 S HA 0.614 5.084 4.470 0.000 0.000 0.280 147 S C -0.173 174.432 174.600 0.009 0.000 1.150 147 S CA 0.167 58.372 58.200 0.007 0.000 0.978 147 S CB 0.839 64.043 63.200 0.007 0.000 1.041 147 S HN 0.988 nan 8.310 nan 0.000 0.485 148 G N 2.026 110.830 108.800 0.007 0.000 2.660 148 G HA2 -0.038 3.922 3.960 0.000 0.000 0.215 148 G HA3 -0.038 3.922 3.960 0.000 0.000 0.215 148 G C -1.378 173.531 174.900 0.016 0.000 1.345 148 G CA -0.320 44.785 45.100 0.010 0.000 0.877 148 G HN 1.545 nan 8.290 nan 0.000 0.549 149 V N 0.613 120.538 119.914 0.018 0.000 2.733 149 V HA 0.726 4.846 4.120 0.000 0.000 0.306 149 V C -0.265 175.845 176.094 0.027 0.000 1.084 149 V CA -0.280 62.036 62.300 0.026 0.000 0.905 149 V CB 2.043 33.883 31.823 0.027 0.000 1.010 149 V HN 1.211 nan 8.190 nan 0.000 0.424 150 N N 2.603 121.323 118.700 0.034 0.000 2.500 150 N HA 0.354 5.094 4.740 0.000 0.000 0.291 150 N C -1.068 174.468 175.510 0.044 0.000 1.092 150 N CA -0.443 52.627 53.050 0.032 0.000 0.890 150 N CB 1.908 40.410 38.487 0.025 0.000 1.466 150 N HN 0.721 nan 8.380 nan 0.000 0.507 151 E N 3.778 124.007 120.200 0.048 0.000 2.167 151 E HA 0.310 4.660 4.350 0.000 0.000 0.284 151 E C -2.053 174.578 176.600 0.051 0.000 1.016 151 E CA -1.687 54.752 56.400 0.064 0.000 0.817 151 E CB 1.173 30.918 29.700 0.075 0.000 1.080 151 E HN 0.500 nan 8.360 nan 0.000 0.397 152 P HA 0.119 nan 4.420 nan 0.000 0.276 152 P C -0.371 176.974 177.300 0.074 0.000 1.244 152 P CA -0.305 62.826 63.100 0.051 0.000 0.801 152 P CB 1.366 33.088 31.700 0.037 0.000 1.006 153 D N -0.056 120.372 120.400 0.046 0.000 2.216 153 D HA 0.094 4.734 4.640 0.000 0.000 0.208 153 D C 0.727 177.076 176.300 0.082 0.000 0.960 153 D CA 0.921 54.939 54.000 0.031 0.000 0.861 153 D CB 0.131 40.931 40.800 -0.001 0.000 0.985 153 D HN 0.296 nan 8.370 nan 0.000 0.493 154 L N 1.477 122.709 121.223 0.015 0.000 2.325 154 L HA 0.264 4.604 4.340 0.000 0.000 0.279 154 L C 0.001 176.771 176.870 -0.166 0.000 1.054 154 L CA -1.129 53.622 54.840 -0.148 0.000 0.804 154 L CB 1.423 43.316 42.059 -0.277 0.000 1.200 154 L HN -0.096 nan 8.230 nan 0.000 0.436 155 L N 3.230 124.242 121.223 -0.352 0.000 2.540 155 L HA 0.005 4.345 4.340 0.000 0.000 0.276 155 L C 0.025 176.621 176.870 -0.458 0.000 1.212 155 L CA 0.798 55.169 54.840 -0.782 0.000 0.893 155 L CB 0.038 41.694 42.059 -0.670 0.000 1.138 155 L HN 0.511 nan 8.230 nan 0.000 0.491 156 Q N 4.102 123.613 119.800 -0.481 0.000 2.226 156 Q HA 0.446 4.786 4.340 0.000 0.000 0.256 156 Q C -0.925 174.831 176.000 -0.407 0.000 0.962 156 Q CA -0.351 55.245 55.803 -0.344 0.000 0.887 156 Q CB 1.902 30.500 28.738 -0.234 0.000 1.282 156 Q HN 0.733 nan 8.270 nan 0.000 0.449 157 c N 1.644 119.915 118.600 -0.549 0.000 2.634 157 c HA 0.766 5.336 4.570 0.000 0.000 0.313 157 c C -0.940 172.772 174.090 -0.630 0.000 1.198 157 c CA -0.623 55.304 56.329 -0.669 0.000 1.605 157 c CB 1.626 43.517 42.510 -1.031 0.000 2.196 157 c HN 0.751 nan 8.230 nan 0.000 0.486 158 L N 3.006 124.072 121.223 -0.262 0.000 2.505 158 L HA 0.524 4.864 4.340 0.000 0.000 0.266 158 L C -1.423 175.521 176.870 0.123 0.000 0.954 158 L CA 0.171 55.013 54.840 0.003 0.000 0.852 158 L CB 1.622 43.712 42.059 0.051 0.000 1.282 158 L HN 0.605 nan 8.230 nan 0.000 0.403 159 D N 5.004 125.560 120.400 0.260 0.000 2.280 159 D HA 0.686 5.326 4.640 0.000 0.000 0.243 159 D C -0.569 175.870 176.300 0.232 0.000 1.129 159 D CA 0.168 54.295 54.000 0.211 0.000 0.848 159 D CB 1.929 42.862 40.800 0.223 0.000 1.107 159 D HN 0.723 nan 8.370 nan 0.000 0.471 160 A N 3.784 126.653 122.820 0.081 0.000 2.549 160 A HA 0.698 5.018 4.320 0.000 0.000 0.297 160 A C -2.874 174.589 177.584 -0.201 0.000 1.061 160 A CA -1.305 50.674 52.037 -0.096 0.000 0.690 160 A CB 2.562 21.478 19.000 -0.141 0.000 1.287 160 A HN 0.253 nan 8.150 nan 0.000 0.402 161 P HA 0.504 nan 4.420 nan 0.000 0.285 161 P C -0.767 176.391 177.300 -0.237 0.000 1.269 161 P CA -0.474 62.490 63.100 -0.227 0.000 0.844 161 P CB 1.031 32.611 31.700 -0.200 0.000 1.094 162 L N 1.939 123.062 121.223 -0.167 0.000 2.367 162 L HA 0.266 4.606 4.340 0.000 0.000 0.275 162 L C 0.700 177.497 176.870 -0.122 0.000 1.129 162 L CA -0.420 54.332 54.840 -0.146 0.000 0.839 162 L CB -0.060 41.935 42.059 -0.105 0.000 1.133 162 L HN 0.230 nan 8.230 nan 0.000 0.453 163 L N 4.348 125.505 121.223 -0.110 0.000 2.360 163 L HA 0.465 4.805 4.340 0.000 0.000 0.271 163 L C -2.118 174.722 176.870 -0.051 0.000 1.057 163 L CA -2.045 52.745 54.840 -0.083 0.000 0.803 163 L CB 1.108 43.118 42.059 -0.081 0.000 1.207 163 L HN 0.341 nan 8.230 nan 0.000 0.445 164 P HA 0.031 nan 4.420 nan 0.000 0.268 164 P C -0.084 177.206 177.300 -0.016 0.000 1.204 164 P CA -0.206 62.880 63.100 -0.024 0.000 0.768 164 P CB 0.715 32.404 31.700 -0.019 0.000 0.842 165 Q N 3.530 123.325 119.800 -0.008 0.000 2.197 165 Q HA -0.225 4.115 4.340 0.000 0.000 0.207 165 Q C 1.931 177.933 176.000 0.004 0.000 0.984 165 Q CA 2.339 58.143 55.803 0.002 0.000 0.869 165 Q CB -0.966 27.776 28.738 0.008 0.000 0.906 165 Q HN 0.566 nan 8.270 nan 0.000 0.426 166 A N 0.256 123.076 122.820 0.000 0.000 1.902 166 A HA -0.195 4.125 4.320 0.000 0.000 0.217 166 A C 1.688 179.271 177.584 -0.001 0.000 1.181 166 A CA 1.847 53.884 52.037 0.001 0.000 0.623 166 A CB -0.559 18.441 19.000 -0.002 0.000 0.818 166 A HN 0.406 nan 8.150 nan 0.000 0.443 167 D N -0.995 119.402 120.400 -0.006 0.000 2.183 167 D HA -0.082 4.558 4.640 0.000 0.000 0.203 167 D C 1.918 178.214 176.300 -0.008 0.000 0.969 167 D CA 1.030 55.026 54.000 -0.008 0.000 0.842 167 D CB -0.775 40.017 40.800 -0.012 0.000 0.957 167 D HN 0.447 nan 8.370 nan 0.000 0.484 168 c N 1.290 119.885 118.600 -0.008 0.000 2.455 168 c HA -0.136 4.434 4.570 0.000 0.000 0.281 168 c C 2.496 176.591 174.090 0.010 0.000 1.237 168 c CA 1.047 57.372 56.329 -0.007 0.000 1.726 168 c CB -0.860 41.648 42.510 -0.004 0.000 2.068 168 c HN 0.323 nan 8.230 nan 0.000 0.466 169 E N 0.594 120.808 120.200 0.022 0.000 2.085 169 E HA -0.192 4.158 4.350 0.000 0.000 0.194 169 E C 2.356 178.969 176.600 0.021 0.000 0.994 169 E CA 1.482 57.904 56.400 0.037 0.000 0.801 169 E CB -0.324 29.396 29.700 0.034 0.000 0.743 169 E HN 0.757 nan 8.360 nan 0.000 0.453 170 A N 0.953 123.776 122.820 0.006 0.000 1.902 170 A HA -0.168 4.152 4.320 0.000 0.000 0.217 170 A C 2.341 179.914 177.584 -0.019 0.000 1.181 170 A CA 1.684 53.717 52.037 -0.007 0.000 0.623 170 A CB -0.377 18.618 19.000 -0.008 0.000 0.818 170 A HN 0.131 nan 8.150 nan 0.000 0.443 171 S N -0.362 115.328 115.700 -0.016 0.000 2.406 171 S HA 0.005 4.475 4.470 0.000 0.000 0.228 171 S C 1.283 175.859 174.600 -0.040 0.000 1.020 171 S CA 0.663 58.847 58.200 -0.028 0.000 0.965 171 S CB -0.285 62.906 63.200 -0.014 0.000 0.798 171 S HN 0.513 nan 8.310 nan 0.000 0.488 172 S N 1.434 117.134 115.700 0.000 0.000 2.533 172 S HA 0.156 4.626 4.470 0.000 0.000 0.282 172 S C 1.047 175.631 174.600 -0.027 0.000 1.304 172 S CA -0.506 57.728 58.200 0.058 0.000 1.063 172 S CB 0.575 63.887 63.200 0.186 0.000 0.881 172 S HN 0.313 nan 8.310 nan 0.000 0.493 173 S N 4.221 119.818 115.700 -0.172 0.000 2.461 173 S HA 0.142 4.612 4.470 0.000 0.000 0.228 173 S C 0.021 174.307 174.600 -0.522 0.000 1.005 173 S CA 0.590 58.512 58.200 -0.464 0.000 0.942 173 S CB -0.187 62.525 63.200 -0.813 0.000 0.776 173 S HN 0.674 nan 8.310 nan 0.000 0.514 174 F N 0.326 120.341 119.950 0.108 0.000 2.509 174 F HA 0.508 5.035 4.527 0.000 0.000 0.334 174 F C 0.217 176.093 175.800 0.127 0.000 1.060 174 F CA -1.608 56.433 58.000 0.068 0.000 0.997 174 F CB 0.519 39.476 39.000 -0.071 0.000 1.271 174 F HN -0.101 nan 8.300 nan 0.000 0.488 175 I N 3.315 124.046 120.570 0.269 0.000 2.517 175 I HA 0.113 4.283 4.170 0.000 0.000 0.285 175 I C -0.757 175.519 176.117 0.265 0.000 1.106 175 I CA -0.125 61.291 61.300 0.195 0.000 1.402 175 I CB 0.030 38.100 38.000 0.116 0.000 1.399 175 I HN 0.237 nan 8.210 nan 0.000 0.535 176 I N 7.792 128.505 120.570 0.239 0.000 2.304 176 I HA 0.147 4.317 4.170 0.000 0.000 0.291 176 I C 0.888 177.103 176.117 0.164 0.000 1.018 176 I CA -0.144 61.303 61.300 0.246 0.000 1.260 176 I CB 0.834 38.937 38.000 0.172 0.000 1.390 176 I HN 0.578 nan 8.210 nan 0.000 0.475 177 T N 1.038 115.695 114.554 0.171 0.000 2.810 177 T HA 0.151 4.501 4.350 0.000 0.000 0.277 177 T C 0.854 175.610 174.700 0.094 0.000 0.973 177 T CA -0.488 61.681 62.100 0.115 0.000 0.949 177 T CB 1.254 70.187 68.868 0.108 0.000 1.075 177 T HN 0.510 nan 8.240 nan 0.000 0.537 178 D N -0.503 119.933 120.400 0.060 0.000 2.378 178 D HA -0.031 4.609 4.640 0.000 0.000 0.222 178 D C 1.025 177.351 176.300 0.044 0.000 0.980 178 D CA 0.530 54.553 54.000 0.038 0.000 0.907 178 D CB -0.258 40.548 40.800 0.010 0.000 0.899 178 D HN 0.452 nan 8.370 nan 0.000 0.527 179 N N -0.355 118.393 118.700 0.080 0.000 2.235 179 N HA 0.124 4.864 4.740 0.000 0.000 0.209 179 N C -0.287 175.337 175.510 0.189 0.000 1.122 179 N CA 0.157 53.285 53.050 0.129 0.000 0.845 179 N CB 0.494 39.085 38.487 0.173 0.000 1.004 179 N HN 0.318 nan 8.380 nan 0.000 0.499 180 M N 0.076 119.770 119.600 0.155 0.000 2.591 180 M HA 0.467 4.947 4.480 0.000 0.000 0.306 180 M C -0.944 175.419 176.300 0.105 0.000 1.190 180 M CA -0.872 54.523 55.300 0.158 0.000 0.889 180 M CB 3.419 36.137 32.600 0.196 0.000 1.728 180 M HN -0.334 nan 8.290 nan 0.000 0.458 181 V N 0.944 120.916 119.914 0.097 0.000 2.888 181 V HA 0.516 4.636 4.120 0.000 0.000 0.309 181 V C -1.494 174.644 176.094 0.074 0.000 1.114 181 V CA -0.510 61.827 62.300 0.062 0.000 0.940 181 V CB 2.186 34.035 31.823 0.044 0.000 1.021 181 V HN 1.063 nan 8.190 nan 0.000 0.426 182 c N 5.094 123.708 118.600 0.023 0.000 2.350 182 c HA 0.755 5.325 4.570 0.000 0.000 0.348 182 c C 0.005 174.081 174.090 -0.022 0.000 1.260 182 c CA -0.502 55.843 56.329 0.025 0.000 1.966 182 c CB 0.837 43.332 42.510 -0.025 0.000 2.380 182 c HN 0.662 nan 8.230 nan 0.000 0.535 183 V N 4.316 124.226 119.914 -0.007 0.000 2.398 183 V HA 0.325 4.445 4.120 0.000 0.000 0.282 183 V C -0.751 175.270 176.094 -0.122 0.000 1.014 183 V CA -0.239 61.942 62.300 -0.197 0.000 0.838 183 V CB 0.294 31.788 31.823 -0.549 0.000 1.018 183 V HN 0.701 nan 8.190 nan 0.000 0.432 184 F N 4.245 124.211 119.950 0.027 0.000 2.404 184 F HA 0.401 4.928 4.527 -0.000 0.000 0.345 184 F C 1.120 176.933 175.800 0.022 0.000 1.110 184 F CA -0.752 57.261 58.000 0.021 0.000 1.130 184 F CB 1.250 40.264 39.000 0.023 0.000 1.129 184 F HN 0.225 nan 8.300 nan 0.000 0.500 185 L N 2.717 124.034 121.223 0.158 0.000 2.275 185 L HA -0.117 4.223 4.340 0.000 0.000 0.215 185 L C 2.332 179.268 176.870 0.111 0.000 1.119 185 L CA 1.247 56.147 54.840 0.101 0.000 0.790 185 L CB -1.018 41.077 42.059 0.060 0.000 0.919 185 L HN 0.648 nan 8.230 nan 0.000 0.443 186 E N 0.267 120.553 120.200 0.144 0.000 2.435 186 E HA 0.071 4.421 4.350 0.000 0.000 0.195 186 E C 0.798 177.448 176.600 0.084 0.000 1.029 186 E CA 0.695 57.151 56.400 0.094 0.000 0.865 186 E CB -0.036 29.706 29.700 0.070 0.000 0.833 186 E HN 0.261 nan 8.360 nan 0.000 0.510 187 G N 2.141 111.016 108.800 0.125 0.000 3.396 187 G HA2 -0.250 3.710 3.960 0.000 0.000 0.682 187 G HA3 -0.250 3.710 3.960 0.000 0.000 0.682 187 G C -0.706 174.223 174.900 0.049 0.000 0.924 187 G CA -0.068 45.093 45.100 0.101 0.000 0.770 187 G HN 0.234 nan 8.290 nan 0.000 0.484 188 K N 0.593 121.009 120.400 0.027 0.000 7.012 188 K HA -0.044 4.276 4.320 0.000 0.000 0.677 188 K C -0.232 176.488 176.600 0.199 0.000 2.516 188 K CA 1.660 57.993 56.287 0.078 0.000 1.841 188 K CB -0.042 32.448 32.500 -0.016 0.000 1.900 188 K HN 1.059 nan 8.250 nan 0.000 0.293 189 D N -0.542 119.951 120.400 0.155 0.000 2.764 189 D HA 0.595 5.235 4.640 0.000 0.000 0.293 189 D C -1.401 174.973 176.300 0.124 0.000 1.287 189 D CA 0.226 54.321 54.000 0.159 0.000 0.768 189 D CB 1.283 42.157 40.800 0.124 0.000 1.288 189 D HN 0.461 nan 8.370 nan 0.000 0.426 190 A N -0.222 122.676 122.820 0.130 0.000 2.240 190 A HA 0.799 5.119 4.320 0.000 0.000 0.292 190 A C -0.008 177.614 177.584 0.063 0.000 1.121 190 A CA -0.064 52.034 52.037 0.102 0.000 0.851 190 A CB 0.761 19.835 19.000 0.125 0.000 1.167 190 A HN 0.695 nan 8.150 nan 0.000 0.503 191 c N -2.002 116.636 118.600 0.063 0.000 3.266 191 c HA 0.431 5.001 4.570 0.000 0.000 0.369 191 c C -0.709 173.435 174.090 0.089 0.000 1.580 191 c CA -0.528 55.838 56.329 0.062 0.000 1.165 191 c CB 0.821 43.367 42.510 0.060 0.000 1.835 191 c HN 1.011 nan 8.230 nan 0.000 0.433 192 Q N 0.613 120.469 119.800 0.094 0.000 2.283 192 Q HA 0.351 4.691 4.340 0.000 0.000 0.301 192 Q C 1.056 177.154 176.000 0.164 0.000 1.063 192 Q CA 1.972 57.852 55.803 0.128 0.000 0.952 192 Q CB 0.364 29.167 28.738 0.109 0.000 1.166 192 Q HN 1.869 nan 8.270 nan 0.000 0.381 193 G N 4.352 113.270 108.800 0.197 0.000 2.234 193 G HA2 -0.221 3.739 3.960 0.000 0.000 0.235 193 G HA3 -0.221 3.739 3.960 0.000 0.000 0.235 193 G C 0.446 175.519 174.900 0.288 0.000 0.997 193 G CA 0.295 45.550 45.100 0.258 0.000 0.623 193 G HN 0.712 nan 8.290 nan 0.000 0.514 194 D N 1.014 121.535 120.400 0.201 0.000 2.333 194 D HA 0.183 4.823 4.640 0.000 0.000 0.208 194 D C 1.351 177.735 176.300 0.139 0.000 0.984 194 D CA 0.733 54.833 54.000 0.168 0.000 0.873 194 D CB 0.057 40.928 40.800 0.119 0.000 0.935 194 D HN 0.364 nan 8.370 nan 0.000 0.521 195 S N -0.289 115.495 115.700 0.140 0.000 2.642 195 S HA 0.234 4.704 4.470 0.000 0.000 0.308 195 S C 1.567 176.174 174.600 0.012 0.000 1.255 195 S CA 0.901 59.176 58.200 0.125 0.000 1.057 195 S CB 0.722 64.059 63.200 0.229 0.000 0.785 195 S HN 0.493 nan 8.310 nan 0.000 0.500 196 G N 2.345 111.156 108.800 0.017 0.000 2.241 196 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 196 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 196 G C 0.463 175.398 174.900 0.058 0.000 0.998 196 G CA -0.008 45.085 45.100 -0.012 0.000 0.621 196 G HN 1.157 nan 8.290 nan 0.000 0.519 197 G N 1.052 109.909 108.800 0.096 0.000 2.667 197 G HA2 0.533 4.493 3.960 0.000 0.000 0.250 197 G HA3 0.533 4.493 3.960 0.000 0.000 0.250 197 G C -1.752 173.238 174.900 0.150 0.000 1.212 197 G CA -0.007 45.168 45.100 0.125 0.000 0.874 197 G HN 0.410 nan 8.290 nan 0.000 0.561 198 P HA 0.344 nan 4.420 nan 0.000 0.286 198 P C -0.879 176.489 177.300 0.113 0.000 1.261 198 P CA -0.440 62.753 63.100 0.155 0.000 0.821 198 P CB 1.952 33.807 31.700 0.259 0.000 1.013 199 V N 3.458 123.398 119.914 0.043 0.000 2.357 199 V HA 0.184 4.304 4.120 0.000 0.000 0.281 199 V C 0.110 176.169 176.094 -0.059 0.000 1.015 199 V CA -0.632 61.634 62.300 -0.056 0.000 0.827 199 V CB 1.764 33.462 31.823 -0.208 0.000 1.018 199 V HN 0.270 nan 8.190 nan 0.000 0.432 200 V N 3.946 123.834 119.914 -0.043 0.000 2.398 200 V HA 0.456 4.576 4.120 0.000 0.000 0.286 200 V C -0.150 175.912 176.094 -0.053 0.000 1.026 200 V CA -0.324 61.929 62.300 -0.078 0.000 0.868 200 V CB 1.619 33.369 31.823 -0.122 0.000 0.982 200 V HN 0.949 nan 8.190 nan 0.000 0.443 201 c N 4.653 123.216 118.600 -0.061 0.000 2.364 201 c HA 0.482 5.052 4.570 0.000 0.000 0.324 201 c C 0.791 174.859 174.090 -0.037 0.000 1.234 201 c CA -1.112 55.190 56.329 -0.045 0.000 1.417 201 c CB 0.311 42.788 42.510 -0.054 0.000 2.101 201 c HN 0.974 nan 8.230 nan 0.000 0.466 202 N N 1.729 120.416 118.700 -0.022 0.000 2.727 202 N HA -0.213 4.527 4.740 0.000 0.000 0.249 202 N C 1.102 176.598 175.510 -0.024 0.000 1.048 202 N CA 1.522 54.562 53.050 -0.016 0.000 0.714 202 N CB -0.859 37.618 38.487 -0.016 0.000 0.959 202 N HN 1.578 nan 8.380 nan 0.000 0.544 203 G N -0.958 107.822 108.800 -0.032 0.000 2.184 203 G HA2 -0.312 3.648 3.960 0.000 0.000 0.264 203 G HA3 -0.312 3.648 3.960 0.000 0.000 0.264 203 G C 0.027 174.873 174.900 -0.090 0.000 0.975 203 G CA 1.099 46.168 45.100 -0.051 0.000 0.642 203 G HN 0.616 nan 8.290 nan 0.000 0.536 210 Q N 2.425 122.206 119.800 -0.032 0.000 2.378 210 Q HA 0.523 4.863 4.340 0.000 0.000 0.216 210 Q C 0.552 176.561 176.000 0.015 0.000 0.892 210 Q CA 0.796 56.592 55.803 -0.011 0.000 0.931 210 Q CB 1.880 30.595 28.738 -0.039 0.000 1.086 210 Q HN 0.775 nan 8.270 nan 0.000 0.528 211 G N 0.146 108.955 108.800 0.014 0.000 2.692 211 G HA2 0.660 4.620 3.960 0.000 0.000 0.291 211 G HA3 0.660 4.620 3.960 0.000 0.000 0.291 211 G C -1.476 173.510 174.900 0.143 0.000 1.423 211 G CA -0.579 44.568 45.100 0.078 0.000 0.843 211 G HN 0.015 nan 8.290 nan 0.000 0.486 212 I N 0.679 121.388 120.570 0.232 0.000 2.466 212 I HA 0.259 4.429 4.170 0.000 0.000 0.289 212 I C 0.025 176.316 176.117 0.290 0.000 1.026 212 I CA -1.065 60.366 61.300 0.218 0.000 1.078 212 I CB 2.396 40.469 38.000 0.122 0.000 1.249 212 I HN 0.175 nan 8.210 nan 0.000 0.429 213 V N 5.239 125.313 119.914 0.267 0.000 2.475 213 V HA -0.047 4.073 4.120 0.000 0.000 0.292 213 V C 0.870 176.986 176.094 0.037 0.000 1.003 213 V CA 0.811 63.130 62.300 0.033 0.000 1.120 213 V CB 0.651 32.532 31.823 0.098 0.000 0.937 213 V HN 0.975 nan 8.190 nan 0.000 0.476 214 S N 5.302 120.941 115.700 -0.102 0.000 3.142 214 S HA 0.349 4.819 4.470 0.000 0.000 0.223 214 S C 0.009 174.738 174.600 0.216 0.000 0.939 214 S CA 0.061 58.390 58.200 0.215 0.000 0.826 214 S CB 0.525 63.891 63.200 0.276 0.000 0.823 214 S HN 0.882 nan 8.310 nan 0.000 0.612 215 W N -0.221 120.947 121.300 -0.220 0.000 2.959 215 W HA 0.628 5.287 4.660 -0.000 0.000 0.358 215 W C -0.676 175.704 176.519 -0.232 0.000 1.228 215 W CA -0.568 56.583 57.345 -0.324 0.000 1.183 215 W CB 0.369 29.439 29.460 -0.650 0.000 1.467 215 W HN 0.554 nan 8.180 nan 0.000 0.578 216 G N -0.001 108.880 108.800 0.135 0.000 2.547 216 G HA2 0.444 4.404 3.960 0.000 0.000 0.291 216 G HA3 0.444 4.404 3.960 0.000 0.000 0.291 216 G C -2.768 172.327 174.900 0.324 0.000 1.471 216 G CA -0.895 44.243 45.100 0.064 0.000 0.798 216 G HN 0.864 nan 8.290 nan 0.000 0.504 220 c N 0.649 119.261 118.600 0.018 0.000 3.246 220 c HA 0.753 5.323 4.570 0.000 0.000 0.204 220 c C -0.430 173.693 174.090 0.055 0.000 1.879 220 c CA -0.317 56.037 56.329 0.041 0.000 1.318 220 c CB -2.098 40.432 42.510 0.034 0.000 2.288 220 c HN 0.592 nan 8.230 nan 0.000 0.530 221 L N 0.091 121.372 121.223 0.097 0.000 3.490 221 L HA 0.224 4.564 4.340 0.000 0.000 0.238 221 L C -2.914 174.020 176.870 0.106 0.000 0.998 221 L CA -0.963 53.941 54.840 0.106 0.000 1.044 221 L CB 1.632 43.783 42.059 0.153 0.000 1.618 221 L HN -0.092 nan 8.230 nan 0.000 0.438 222 P HA 0.145 nan 4.420 nan 0.000 0.268 222 P C -0.437 176.906 177.300 0.072 0.000 1.205 222 P CA 0.481 63.626 63.100 0.075 0.000 0.771 222 P CB 0.355 32.090 31.700 0.058 0.000 0.858 223 D N 0.274 120.711 120.400 0.061 0.000 3.059 223 D HA -0.166 4.474 4.640 0.000 0.000 0.220 223 D C -0.433 175.889 176.300 0.036 0.000 1.169 223 D CA 1.050 55.072 54.000 0.038 0.000 0.902 223 D CB -1.432 39.377 40.800 0.016 0.000 1.116 223 D HN 0.497 nan 8.370 nan 0.000 0.417 224 N N 0.821 119.564 118.700 0.070 0.000 2.752 224 N HA 0.157 4.897 4.740 0.000 0.000 0.260 224 N C -2.591 172.966 175.510 0.078 0.000 1.562 224 N CA -0.651 52.451 53.050 0.087 0.000 0.788 224 N CB 1.991 40.594 38.487 0.193 0.000 1.192 224 N HN 0.108 nan 8.380 nan 0.000 0.503 225 P HA 0.106 nan 4.420 nan 0.000 0.272 225 P C 0.597 177.883 177.300 -0.022 0.000 1.230 225 P CA 0.048 63.167 63.100 0.033 0.000 0.788 225 P CB 1.100 32.805 31.700 0.008 0.000 0.949 226 G N 0.575 109.382 108.800 0.011 0.000 2.594 226 G HA2 0.400 4.360 3.960 0.000 0.000 0.243 226 G HA3 0.400 4.360 3.960 0.000 0.000 0.243 226 G C -0.575 174.177 174.900 -0.247 0.000 1.229 226 G CA -0.399 44.618 45.100 -0.138 0.000 0.843 226 G HN 0.369 nan 8.290 nan 0.000 0.578 227 V N 1.249 120.753 119.914 -0.682 0.000 2.459 227 V HA 0.493 4.613 4.120 0.000 0.000 0.295 227 V C -0.927 174.751 176.094 -0.693 0.000 1.029 227 V CA -0.629 61.254 62.300 -0.695 0.000 0.874 227 V CB 0.951 31.943 31.823 -1.386 0.000 0.985 227 V HN 0.661 nan 8.190 nan 0.000 0.438 228 Y N 0.555 120.748 120.300 -0.178 0.000 2.536 228 Y HA 0.506 5.056 4.550 -0.000 0.000 0.347 228 Y C 0.779 176.700 175.900 0.036 0.000 1.000 228 Y CA -0.985 57.091 58.100 -0.041 0.000 1.051 228 Y CB 1.950 40.394 38.460 -0.027 0.000 1.259 228 Y HN 0.514 nan 8.280 nan 0.000 0.468 229 T N 2.134 116.821 114.554 0.222 0.000 2.870 229 T HA 0.073 4.423 4.350 0.000 0.000 0.300 229 T C -0.078 174.745 174.700 0.205 0.000 0.989 229 T CA -0.553 61.663 62.100 0.194 0.000 1.139 229 T CB 0.224 69.153 68.868 0.101 0.000 0.920 229 T HN 0.363 nan 8.240 nan 0.000 0.537 230 K N 3.833 124.373 120.400 0.234 0.000 2.171 230 K HA 0.189 4.509 4.320 0.000 0.000 0.274 230 K C 1.062 177.827 176.600 0.275 0.000 1.110 230 K CA -0.326 56.078 56.287 0.194 0.000 0.952 230 K CB -0.085 32.498 32.500 0.139 0.000 1.309 230 K HN 0.390 nan 8.250 nan 0.000 0.414 231 V N 3.431 123.478 119.914 0.221 0.000 2.392 231 V HA -0.352 3.768 4.120 0.000 0.000 0.249 231 V C 2.321 178.553 176.094 0.231 0.000 1.059 231 V CA 1.898 64.353 62.300 0.258 0.000 1.051 231 V CB -1.033 30.878 31.823 0.147 0.000 0.658 231 V HN 1.008 nan 8.190 nan 0.000 0.455 232 c N 0.270 118.944 118.600 0.124 0.000 2.409 232 c HA -0.083 4.487 4.570 0.000 0.000 0.288 232 c C 2.166 176.273 174.090 0.027 0.000 1.395 232 c CA 0.686 57.055 56.329 0.067 0.000 1.792 232 c CB -1.752 40.777 42.510 0.031 0.000 1.847 232 c HN 0.565 nan 8.230 nan 0.000 0.534 233 N N -0.259 118.429 118.700 -0.020 0.000 2.467 233 N HA 0.101 4.841 4.740 0.000 0.000 0.184 233 N C 0.557 175.798 175.510 -0.448 0.000 1.106 233 N CA 0.791 53.679 53.050 -0.269 0.000 0.892 233 N CB -0.266 37.943 38.487 -0.463 0.000 0.969 233 N HN 0.789 nan 8.380 nan 0.000 0.454 234 Y N -1.417 118.938 120.300 0.092 0.000 2.588 234 Y HA 0.262 4.812 4.550 -0.000 0.000 0.247 234 Y C 1.691 177.728 175.900 0.228 0.000 1.157 234 Y CA -0.280 57.931 58.100 0.185 0.000 1.215 234 Y CB 0.258 38.840 38.460 0.204 0.000 1.245 234 Y HN -0.211 nan 8.280 nan 0.000 0.534 235 V N 0.137 120.188 119.914 0.229 0.000 2.324 235 V HA -0.318 3.802 4.120 0.000 0.000 0.250 235 V C 1.797 177.969 176.094 0.131 0.000 1.060 235 V CA 2.283 64.676 62.300 0.155 0.000 1.042 235 V CB -0.226 31.646 31.823 0.082 0.000 0.650 235 V HN 0.404 nan 8.190 nan 0.000 0.450 236 D N -1.362 119.118 120.400 0.133 0.000 2.097 236 D HA -0.212 4.428 4.640 0.000 0.000 0.195 236 D C 1.764 178.149 176.300 0.142 0.000 0.989 236 D CA 1.551 55.613 54.000 0.103 0.000 0.827 236 D CB -0.274 40.580 40.800 0.090 0.000 0.966 236 D HN 0.678 nan 8.370 nan 0.000 0.456 237 W N 1.765 123.109 121.300 0.072 0.000 2.363 237 W HA -0.120 4.540 4.660 0.000 0.000 0.296 237 W C 2.069 178.607 176.519 0.031 0.000 1.212 237 W CA 1.101 58.496 57.345 0.085 0.000 1.260 237 W CB -0.368 29.226 29.460 0.224 0.000 1.131 237 W HN -0.127 nan 8.180 nan 0.000 0.530 238 I N 0.538 121.166 120.570 0.096 0.000 2.142 238 I HA -0.379 3.791 4.170 0.000 0.000 0.240 238 I C 2.558 178.464 176.117 -0.351 0.000 1.078 238 I CA 1.880 63.063 61.300 -0.196 0.000 1.343 238 I CB -0.815 37.211 38.000 0.043 0.000 1.046 238 I HN 0.081 nan 8.210 nan 0.000 0.405 239 Q N 0.365 120.045 119.800 -0.200 0.000 2.084 239 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 239 Q C 1.844 177.684 176.000 -0.267 0.000 0.978 239 Q CA 1.616 57.286 55.803 -0.221 0.000 0.844 239 Q CB -0.132 28.536 28.738 -0.117 0.000 0.898 239 Q HN 0.456 nan 8.270 nan 0.000 0.426 240 D N -0.150 120.109 120.400 -0.235 0.000 2.097 240 D HA -0.123 4.517 4.640 0.000 0.000 0.195 240 D C 1.875 177.976 176.300 -0.333 0.000 0.989 240 D CA 1.580 55.445 54.000 -0.225 0.000 0.827 240 D CB -0.346 40.363 40.800 -0.152 0.000 0.966 240 D HN 0.171 nan 8.370 nan 0.000 0.456 241 T N 0.726 114.955 114.554 -0.542 0.000 2.788 241 T HA -0.050 4.300 4.350 0.000 0.000 0.268 241 T C 2.190 176.531 174.700 -0.598 0.000 1.044 241 T CA 0.511 62.251 62.100 -0.600 0.000 1.139 241 T CB -0.160 68.139 68.868 -0.949 0.000 0.867 241 T HN 0.158 nan 8.240 nan 0.000 0.454 242 I N 1.253 121.346 120.570 -0.795 0.000 2.226 242 I HA -0.162 4.008 4.170 0.000 0.000 0.245 242 I C 2.894 178.740 176.117 -0.450 0.000 1.100 242 I CA 1.085 61.761 61.300 -1.040 0.000 1.374 242 I CB -0.420 36.950 38.000 -1.050 0.000 1.057 242 I HN 0.200 nan 8.210 nan 0.000 0.413 243 A N 0.562 123.200 122.820 -0.303 0.000 1.930 243 A HA -0.020 4.300 4.320 0.000 0.000 0.217 243 A C 2.343 179.874 177.584 -0.089 0.000 1.175 243 A CA 1.531 53.478 52.037 -0.151 0.000 0.627 243 A CB -0.591 18.332 19.000 -0.128 0.000 0.815 243 A HN 0.413 nan 8.150 nan 0.000 0.443 244 A N -0.925 121.828 122.820 -0.113 0.000 2.238 244 A HA 0.206 4.526 4.320 0.000 0.000 0.208 244 A C 0.727 178.312 177.584 0.003 0.000 1.177 244 A CA 0.043 52.047 52.037 -0.056 0.000 0.804 244 A CB -0.209 18.745 19.000 -0.076 0.000 0.823 244 A HN 0.523 nan 8.150 nan 0.000 0.482 245 N N 0.000 118.731 118.700 0.052 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.172 53.050 0.204 0.000 0.885 245 N CB 0.000 38.704 38.487 0.361 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667