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 3f5o_1_B DATA FIRST_RESID 4 DATA SEQUENCE MTQSLREVIK AMTKARNFER VLGKITLVSA APGKVICEMK VEEEHTNAIG DATA SEQUENCE TLHGGLTATL VDNISTMALL CTERGAPGVS VDMNITYMSP AKLGEDIVIT DATA SEQUENCE AHVLKQGKTL AFTSVDLTNK ATGKLIAQGR HTKHLG 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.296 176.300 -0.007 0.000 1.140 4 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 4 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 5 T N 1.802 116.352 114.554 -0.007 0.000 2.720 5 T HA -0.144 4.206 4.350 -0.001 0.000 0.268 5 T C 1.508 176.206 174.700 -0.004 0.000 1.037 5 T CA 1.779 63.876 62.100 -0.006 0.000 1.144 5 T CB -0.280 68.584 68.868 -0.006 0.000 0.864 5 T HN 0.437 nan 8.240 nan 0.000 0.444 6 Q N 1.116 120.914 119.800 -0.004 0.000 2.079 6 Q HA 0.010 4.350 4.340 -0.001 0.000 0.200 6 Q C 2.748 178.747 176.000 -0.002 0.000 0.974 6 Q CA 1.196 56.998 55.803 -0.003 0.000 0.840 6 Q CB -0.825 27.912 28.738 -0.002 0.000 0.898 6 Q HN 0.493 nan 8.270 nan 0.000 0.430 7 S N 1.429 117.128 115.700 -0.002 0.000 2.353 7 S HA -0.095 4.375 4.470 -0.001 0.000 0.222 7 S C 2.052 176.652 174.600 -0.001 0.000 1.035 7 S CA 0.859 59.058 58.200 -0.002 0.000 1.025 7 S CB -0.412 62.786 63.200 -0.003 0.000 0.902 7 S HN 0.263 nan 8.310 nan 0.000 0.440 8 L N 1.168 122.391 121.223 -0.001 0.000 2.083 8 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 8 L C 2.711 179.582 176.870 0.001 0.000 1.083 8 L CA 1.270 56.110 54.840 0.000 0.000 0.752 8 L CB -0.347 41.712 42.059 -0.001 0.000 0.899 8 L HN 0.311 nan 8.230 nan 0.000 0.433 9 R N -0.596 119.904 120.500 -0.000 0.000 2.096 9 R HA -0.155 4.185 4.340 -0.001 0.000 0.235 9 R C 2.057 178.357 176.300 0.001 0.000 1.127 9 R CA 0.989 57.090 56.100 0.000 0.000 0.968 9 R CB -0.178 30.122 30.300 -0.000 0.000 0.861 9 R HN 0.359 nan 8.270 nan 0.000 0.440 10 E N 0.500 120.701 120.200 0.001 0.000 2.072 10 E HA -0.095 4.254 4.350 -0.001 0.000 0.190 10 E C 2.250 178.851 176.600 0.002 0.000 0.982 10 E CA 0.812 57.212 56.400 0.001 0.000 0.803 10 E CB -0.279 29.421 29.700 0.001 0.000 0.755 10 E HN 0.094 nan 8.360 nan 0.000 0.453 11 V N 1.898 121.813 119.914 0.003 0.000 2.282 11 V HA -0.278 3.842 4.120 -0.001 0.000 0.249 11 V C 2.451 178.548 176.094 0.005 0.000 1.057 11 V CA 1.713 64.016 62.300 0.005 0.000 1.032 11 V CB -0.532 31.294 31.823 0.006 0.000 0.645 11 V HN 0.205 nan 8.190 nan 0.000 0.447 12 I N -0.689 119.884 120.570 0.004 0.000 2.226 12 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 12 I C 2.566 178.684 176.117 0.002 0.000 1.100 12 I CA 1.613 62.915 61.300 0.003 0.000 1.374 12 I CB -0.442 37.559 38.000 0.003 0.000 1.057 12 I HN 0.276 nan 8.210 nan 0.000 0.413 13 K N 0.840 121.241 120.400 0.001 0.000 2.063 13 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 13 K C 2.284 178.884 176.600 -0.000 0.000 1.048 13 K CA 1.590 57.877 56.287 0.000 0.000 0.928 13 K CB -0.279 32.221 32.500 0.000 0.000 0.713 13 K HN 0.326 nan 8.250 nan 0.000 0.442 14 A N 2.044 124.864 122.820 0.001 0.000 1.877 14 A HA -0.191 4.129 4.320 -0.001 0.000 0.216 14 A C 2.215 179.800 177.584 0.001 0.000 1.186 14 A CA 1.853 53.891 52.037 0.002 0.000 0.620 14 A CB -0.608 18.395 19.000 0.004 0.000 0.822 14 A HN 0.337 nan 8.150 nan 0.000 0.443 15 M N -1.394 118.207 119.600 0.001 0.000 2.159 15 M HA -0.094 4.386 4.480 -0.001 0.000 0.263 15 M C 1.944 178.237 176.300 -0.012 0.000 1.063 15 M CA 2.050 57.349 55.300 -0.002 0.000 1.110 15 M CB -1.689 30.911 32.600 0.000 0.000 1.374 15 M HN 0.196 nan 8.290 nan 0.000 0.411 16 T N 1.827 116.375 114.554 -0.010 0.000 2.699 16 T HA -0.124 4.225 4.350 -0.001 0.000 0.268 16 T C 1.692 176.382 174.700 -0.017 0.000 1.036 16 T CA 1.839 63.931 62.100 -0.014 0.000 1.147 16 T CB -0.223 68.640 68.868 -0.007 0.000 0.862 16 T HN 0.529 nan 8.240 nan 0.000 0.446 17 K N 0.943 121.336 120.400 -0.011 0.000 2.444 17 K HA 0.405 4.725 4.320 -0.001 0.000 0.193 17 K C 0.840 177.435 176.600 -0.009 0.000 1.024 17 K CA -0.285 55.996 56.287 -0.010 0.000 1.077 17 K CB 0.236 32.733 32.500 -0.005 0.000 0.833 17 K HN 0.261 nan 8.250 nan 0.000 0.517 18 A N 1.453 124.268 122.820 -0.009 0.000 2.425 18 A HA 0.103 4.423 4.320 -0.001 0.000 0.242 18 A C 0.794 178.376 177.584 -0.004 0.000 1.077 18 A CA -0.114 51.922 52.037 -0.003 0.000 0.781 18 A CB 0.385 19.387 19.000 0.002 0.000 1.020 18 A HN 0.261 nan 8.150 nan 0.000 0.494 19 R N 0.176 120.680 120.500 0.007 0.000 2.223 19 R HA -0.025 4.314 4.340 -0.001 0.000 0.198 19 R C 0.534 176.850 176.300 0.027 0.000 0.984 19 R CA 0.612 56.718 56.100 0.010 0.000 1.018 19 R CB -0.159 30.149 30.300 0.014 0.000 0.945 19 R HN 0.945 nan 8.270 nan 0.000 0.479 20 N N -0.082 118.642 118.700 0.039 0.000 2.328 20 N HA -0.116 4.624 4.740 -0.001 0.000 0.277 20 N C 0.528 176.102 175.510 0.107 0.000 1.286 20 N CA -0.150 52.949 53.050 0.081 0.000 0.949 20 N CB -0.058 38.477 38.487 0.080 0.000 1.136 20 N HN -0.138 nan 8.380 nan 0.000 0.550 21 F N -0.105 119.845 119.950 0.001 0.000 2.502 21 F HA 0.056 4.583 4.527 -0.001 0.000 0.298 21 F C 1.697 177.500 175.800 0.005 0.000 1.111 21 F CA 0.766 58.766 58.000 0.000 0.000 1.445 21 F CB -0.057 38.942 39.000 -0.001 0.000 1.081 21 F HN 0.428 nan 8.300 nan 0.000 0.558 22 E N 0.717 120.953 120.200 0.060 0.000 2.331 22 E HA -0.239 4.110 4.350 -0.001 0.000 0.199 22 E C 2.125 178.679 176.600 -0.075 0.000 1.008 22 E CA 0.946 57.347 56.400 0.002 0.000 0.843 22 E CB -0.539 29.182 29.700 0.034 0.000 0.761 22 E HN 0.630 nan 8.360 nan 0.000 0.507 23 R N 1.064 121.497 120.500 -0.112 0.000 2.189 23 R HA -0.059 4.281 4.340 -0.001 0.000 0.223 23 R C 2.155 178.359 176.300 -0.161 0.000 1.092 23 R CA 1.368 57.400 56.100 -0.113 0.000 0.989 23 R CB -0.842 29.400 30.300 -0.097 0.000 0.876 23 R HN 0.177 nan 8.270 nan 0.000 0.457 24 V N -0.400 119.336 119.914 -0.297 0.000 2.970 24 V HA 0.130 4.250 4.120 -0.001 0.000 0.260 24 V C 0.958 176.993 176.094 -0.098 0.000 1.100 24 V CA 0.582 62.703 62.300 -0.298 0.000 1.122 24 V CB -0.543 30.916 31.823 -0.606 0.000 0.721 24 V HN 0.158 nan 8.190 nan 0.000 0.483 25 L N 1.366 122.541 121.223 -0.080 0.000 2.264 25 L HA 0.783 5.123 4.340 -0.001 0.000 0.287 25 L C 1.124 177.989 176.870 -0.009 0.000 1.039 25 L CA 0.282 55.121 54.840 -0.001 0.000 0.829 25 L CB 0.848 42.897 42.059 -0.016 0.000 1.211 25 L HN 0.169 nan 8.230 nan 0.000 0.427 26 G N 1.621 110.433 108.800 0.020 0.000 2.692 26 G HA2 0.009 3.969 3.960 -0.001 0.000 0.201 26 G HA3 0.009 3.969 3.960 -0.001 0.000 0.201 26 G C 1.079 175.996 174.900 0.029 0.000 1.063 26 G CA -0.184 44.921 45.100 0.007 0.000 0.790 26 G HN 0.336 nan 8.290 nan 0.000 0.599 27 K N 1.362 121.806 120.400 0.074 0.000 2.546 27 K HA 0.188 4.508 4.320 -0.001 0.000 0.198 27 K C 0.712 177.341 176.600 0.048 0.000 1.028 27 K CA -0.109 56.229 56.287 0.085 0.000 1.150 27 K CB -0.227 32.390 32.500 0.196 0.000 0.876 27 K HN 0.629 nan 8.250 nan 0.000 0.508 28 I N -2.483 118.099 120.570 0.020 0.000 2.566 28 I HA 0.290 4.460 4.170 -0.001 0.000 0.303 28 I C -0.376 175.742 176.117 0.002 0.000 0.983 28 I CA -0.531 60.768 61.300 -0.001 0.000 1.235 28 I CB 1.676 39.667 38.000 -0.014 0.000 1.386 28 I HN -0.295 nan 8.210 nan 0.000 0.494 29 T N 6.094 120.647 114.554 -0.001 0.000 2.792 29 T HA 0.433 4.782 4.350 -0.001 0.000 0.280 29 T C -0.530 174.169 174.700 -0.001 0.000 0.990 29 T CA -0.355 61.745 62.100 0.001 0.000 0.960 29 T CB 1.383 70.252 68.868 0.002 0.000 0.939 29 T HN 0.522 nan 8.240 nan 0.000 0.439 30 L N 5.361 126.584 121.223 0.000 0.000 2.313 30 L HA 0.350 4.690 4.340 -0.001 0.000 0.282 30 L C 0.759 177.628 176.870 -0.001 0.000 1.092 30 L CA 0.405 55.244 54.840 -0.000 0.000 0.831 30 L CB 0.554 42.613 42.059 -0.001 0.000 1.159 30 L HN 0.551 nan 8.230 nan 0.000 0.442 31 V N 2.744 122.658 119.914 -0.000 0.000 2.672 31 V HA 0.239 4.358 4.120 -0.001 0.000 0.242 31 V C 0.745 176.838 176.094 -0.002 0.000 1.059 31 V CA 0.961 63.261 62.300 -0.000 0.000 1.081 31 V CB 0.209 32.033 31.823 0.002 0.000 0.752 31 V HN 0.829 nan 8.190 nan 0.000 0.472 32 S N -0.637 115.060 115.700 -0.004 0.000 2.543 32 S HA 0.761 5.231 4.470 -0.001 0.000 0.273 32 S C -1.217 173.374 174.600 -0.015 0.000 1.152 32 S CA 0.085 58.280 58.200 -0.010 0.000 0.910 32 S CB 1.688 64.882 63.200 -0.011 0.000 1.105 32 S HN 0.557 nan 8.310 nan 0.000 0.465 33 A N 2.696 125.505 122.820 -0.017 0.000 2.343 33 A HA 0.983 5.303 4.320 -0.001 0.000 0.308 33 A C -0.214 177.354 177.584 -0.027 0.000 1.092 33 A CA -0.144 51.880 52.037 -0.022 0.000 0.751 33 A CB 1.182 20.173 19.000 -0.015 0.000 1.203 33 A HN 1.628 nan 8.150 nan 0.000 0.452 34 A N 2.733 125.529 122.820 -0.040 0.000 2.569 34 A HA 0.934 5.253 4.320 -0.001 0.000 0.290 34 A C -3.085 174.471 177.584 -0.047 0.000 1.136 34 A CA -1.861 50.151 52.037 -0.042 0.000 0.710 34 A CB 0.809 19.778 19.000 -0.051 0.000 1.303 34 A HN 0.484 nan 8.150 nan 0.000 0.413 35 P HA 0.191 nan 4.420 nan 0.000 0.253 35 P C 0.933 178.202 177.300 -0.053 0.000 1.170 35 P CA 2.534 65.612 63.100 -0.037 0.000 0.806 35 P CB 0.009 31.691 31.700 -0.029 0.000 0.775 36 G N 2.171 110.943 108.800 -0.046 0.000 2.153 36 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.252 36 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.252 36 G C 0.081 174.923 174.900 -0.096 0.000 0.994 36 G CA 0.290 45.361 45.100 -0.049 0.000 0.698 36 G HN 0.668 nan 8.290 nan 0.000 0.521 37 K N -0.463 119.865 120.400 -0.120 0.000 2.553 37 K HA 0.623 4.943 4.320 -0.001 0.000 0.250 37 K C -1.105 175.434 176.600 -0.102 0.000 0.953 37 K CA -0.740 55.431 56.287 -0.194 0.000 0.800 37 K CB 2.252 34.536 32.500 -0.360 0.000 1.243 37 K HN 0.138 nan 8.250 nan 0.000 0.435 38 V N 5.540 125.419 119.914 -0.060 0.000 2.709 38 V HA 0.544 4.664 4.120 -0.001 0.000 0.308 38 V C -0.666 175.427 176.094 -0.001 0.000 1.062 38 V CA -0.788 61.498 62.300 -0.023 0.000 0.901 38 V CB 1.915 33.736 31.823 -0.005 0.000 1.003 38 V HN 0.673 nan 8.190 nan 0.000 0.425 39 I N 3.520 124.090 120.570 -0.000 0.000 2.418 39 I HA 0.570 4.739 4.170 -0.001 0.000 0.287 39 I C -0.500 175.621 176.117 0.006 0.000 1.008 39 I CA -0.146 61.161 61.300 0.011 0.000 1.104 39 I CB 1.714 39.722 38.000 0.013 0.000 1.264 39 I HN 0.525 nan 8.210 nan 0.000 0.438 40 C N 4.126 123.430 119.300 0.007 0.000 2.771 40 C HA 0.715 5.174 4.460 -0.001 0.000 0.333 40 C C -0.259 174.729 174.990 -0.004 0.000 1.267 40 C CA -0.417 58.601 59.018 0.000 0.000 1.721 40 C CB 2.013 29.752 27.740 -0.002 0.000 2.222 40 C HN 0.881 nan 8.230 nan 0.000 0.485 41 E N 1.023 121.218 120.200 -0.008 0.000 2.393 41 E HA 0.753 5.103 4.350 -0.001 0.000 0.273 41 E C -1.505 175.082 176.600 -0.023 0.000 0.918 41 E CA -0.734 55.658 56.400 -0.013 0.000 0.773 41 E CB 2.082 31.778 29.700 -0.006 0.000 1.275 41 E HN 0.708 nan 8.360 nan 0.000 0.451 42 M N 2.015 121.593 119.600 -0.036 0.000 2.371 42 M HA 0.353 4.833 4.480 -0.001 0.000 0.287 42 M C -1.882 174.392 176.300 -0.043 0.000 1.149 42 M CA -0.751 54.516 55.300 -0.056 0.000 0.929 42 M CB 2.422 34.943 32.600 -0.132 0.000 1.683 42 M HN 0.663 nan 8.290 nan 0.000 0.470 43 K N 3.431 123.827 120.400 -0.007 0.000 2.234 43 K HA 0.470 4.789 4.320 -0.001 0.000 0.282 43 K C -1.215 175.415 176.600 0.049 0.000 1.039 43 K CA -0.533 55.767 56.287 0.021 0.000 0.928 43 K CB 1.141 33.666 32.500 0.042 0.000 1.039 43 K HN 0.618 nan 8.250 nan 0.000 0.470 44 V N 5.617 125.560 119.914 0.049 0.000 2.446 44 V HA 0.025 4.144 4.120 -0.001 0.000 0.276 44 V C 0.346 176.569 176.094 0.214 0.000 1.030 44 V CA 0.214 62.591 62.300 0.128 0.000 1.033 44 V CB 0.335 32.203 31.823 0.076 0.000 0.993 44 V HN 0.791 nan 8.190 nan 0.000 0.477 45 E N 3.120 123.566 120.200 0.411 0.000 2.259 45 E HA 0.263 4.613 4.350 -0.001 0.000 0.257 45 E C 0.857 177.472 176.600 0.025 0.000 0.998 45 E CA -0.783 55.689 56.400 0.120 0.000 0.866 45 E CB 1.330 31.029 29.700 -0.003 0.000 1.220 45 E HN 0.583 nan 8.360 nan 0.000 0.415 46 E N 1.500 121.682 120.200 -0.030 0.000 2.114 46 E HA -0.256 4.094 4.350 -0.001 0.000 0.199 46 E C 1.574 178.126 176.600 -0.079 0.000 1.008 46 E CA 2.260 58.639 56.400 -0.034 0.000 0.810 46 E CB -0.112 29.568 29.700 -0.034 0.000 0.739 46 E HN 0.611 nan 8.360 nan 0.000 0.456 47 E N -1.398 118.676 120.200 -0.210 0.000 2.401 47 E HA -0.226 4.124 4.350 -0.001 0.000 0.199 47 E C 1.125 177.586 176.600 -0.232 0.000 1.023 47 E CA 1.475 57.716 56.400 -0.264 0.000 0.859 47 E CB -0.404 29.070 29.700 -0.378 0.000 0.780 47 E HN 0.580 nan 8.360 nan 0.000 0.523 48 H N 0.455 119.526 119.070 0.002 0.000 2.586 48 H HA 0.114 4.670 4.556 -0.001 0.000 0.273 48 H C 0.452 175.819 175.328 0.066 0.000 0.997 48 H CA 0.417 56.476 56.048 0.018 0.000 1.177 48 H CB 0.780 30.553 29.762 0.019 0.000 1.471 48 H HN 0.195 nan 8.280 nan 0.000 0.538 49 T N -0.345 114.301 114.554 0.154 0.000 2.927 49 T HA 0.203 4.553 4.350 -0.001 0.000 0.281 49 T C 0.621 175.430 174.700 0.183 0.000 0.998 49 T CA -1.106 61.082 62.100 0.146 0.000 1.019 49 T CB 1.869 70.790 68.868 0.088 0.000 1.061 49 T HN 0.263 nan 8.240 nan 0.000 0.518 50 N N 0.619 119.410 118.700 0.152 0.000 2.431 50 N HA 0.414 5.154 4.740 -0.001 0.000 0.289 50 N C 1.489 177.042 175.510 0.073 0.000 1.277 50 N CA -0.349 52.785 53.050 0.139 0.000 0.972 50 N CB -0.372 38.064 38.487 -0.085 0.000 1.143 50 N HN 0.747 nan 8.380 nan 0.000 0.578 51 A N -0.633 122.213 122.820 0.044 0.000 2.070 51 A HA -0.033 4.287 4.320 -0.001 0.000 0.220 51 A C 1.751 179.343 177.584 0.013 0.000 1.159 51 A CA 1.386 53.440 52.037 0.029 0.000 0.656 51 A CB -1.127 17.884 19.000 0.018 0.000 0.800 51 A HN 0.719 nan 8.150 nan 0.000 0.453 52 I N -5.514 115.057 120.570 0.003 0.000 3.941 52 I HA 0.532 4.702 4.170 -0.001 0.000 0.335 52 I C 1.040 177.161 176.117 0.005 0.000 1.402 52 I CA 0.414 61.713 61.300 -0.002 0.000 1.112 52 I CB 0.014 38.006 38.000 -0.014 0.000 1.043 52 I HN 0.262 nan 8.210 nan 0.000 0.395 53 G N 2.127 110.938 108.800 0.017 0.000 2.136 53 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.242 53 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.242 53 G C 0.242 175.160 174.900 0.030 0.000 0.989 53 G CA 0.426 45.542 45.100 0.026 0.000 0.682 53 G HN 0.742 nan 8.290 nan 0.000 0.522 54 T N -2.165 112.403 114.554 0.024 0.000 2.952 54 T HA 0.715 5.065 4.350 -0.001 0.000 0.286 54 T C 0.372 175.103 174.700 0.051 0.000 1.024 54 T CA -0.597 61.519 62.100 0.028 0.000 1.029 54 T CB 2.290 71.162 68.868 0.006 0.000 1.094 54 T HN 1.196 nan 8.240 nan 0.000 0.515 55 L N 2.286 123.547 121.223 0.065 0.000 2.559 55 L HA 0.197 4.537 4.340 -0.001 0.000 0.274 55 L C 0.311 177.251 176.870 0.116 0.000 1.205 55 L CA 0.277 55.179 54.840 0.103 0.000 0.907 55 L CB -0.717 41.393 42.059 0.084 0.000 1.153 55 L HN 0.880 nan 8.230 nan 0.000 0.490 56 H N 3.467 122.575 119.070 0.064 0.000 2.886 56 H HA 0.225 4.781 4.556 -0.001 0.000 0.329 56 H C 1.302 176.668 175.328 0.063 0.000 1.044 56 H CA 0.734 56.811 56.048 0.048 0.000 1.456 56 H CB 1.270 31.068 29.762 0.061 0.000 1.464 56 H HN 0.874 nan 8.280 nan 0.000 0.573 57 G N 2.919 111.732 108.800 0.021 0.000 2.462 57 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.220 57 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.220 57 G C 1.639 176.740 174.900 0.335 0.000 1.121 57 G CA 0.549 45.709 45.100 0.099 0.000 0.758 57 G HN 0.758 nan 8.290 nan 0.000 0.559 58 G N 0.254 109.376 108.800 0.536 0.000 2.421 58 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.217 58 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.217 58 G C 1.594 176.629 174.900 0.226 0.000 1.143 58 G CA 0.539 45.830 45.100 0.319 0.000 0.784 58 G HN 0.330 nan 8.290 nan 0.000 0.541 59 L N 1.184 122.539 121.223 0.219 0.000 2.056 59 L HA -0.032 4.308 4.340 -0.001 0.000 0.207 59 L C 2.670 179.618 176.870 0.130 0.000 1.078 59 L CA 2.097 57.026 54.840 0.147 0.000 0.749 59 L CB -1.223 40.918 42.059 0.136 0.000 0.901 59 L HN 0.186 nan 8.230 nan 0.000 0.433 60 T N 0.775 115.432 114.554 0.172 0.000 2.684 60 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 60 T C 1.979 176.735 174.700 0.093 0.000 1.036 60 T CA 1.593 63.774 62.100 0.135 0.000 1.148 60 T CB -0.352 68.654 68.868 0.231 0.000 0.863 60 T HN 0.539 nan 8.240 nan 0.000 0.436 61 A N 1.318 124.223 122.820 0.142 0.000 1.883 61 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 61 A C 2.575 180.184 177.584 0.042 0.000 1.186 61 A CA 2.285 54.369 52.037 0.078 0.000 0.624 61 A CB -1.350 17.721 19.000 0.118 0.000 0.822 61 A HN 0.496 nan 8.150 nan 0.000 0.444 62 T N 0.401 115.012 114.554 0.095 0.000 2.746 62 T HA -0.100 4.249 4.350 -0.001 0.000 0.267 62 T C 1.808 176.538 174.700 0.050 0.000 1.039 62 T CA 1.488 63.652 62.100 0.106 0.000 1.142 62 T CB -0.394 68.590 68.868 0.193 0.000 0.866 62 T HN 0.366 nan 8.240 nan 0.000 0.444 63 L N 0.584 121.826 121.223 0.032 0.000 2.017 63 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 63 L C 2.692 179.563 176.870 0.001 0.000 1.073 63 L CA 0.973 55.817 54.840 0.008 0.000 0.745 63 L CB -0.732 41.323 42.059 -0.007 0.000 0.894 63 L HN 0.130 nan 8.230 nan 0.000 0.432 64 V N -0.102 119.802 119.914 -0.016 0.000 2.282 64 V HA -0.358 3.762 4.120 -0.001 0.000 0.249 64 V C 2.322 178.384 176.094 -0.053 0.000 1.057 64 V CA 2.219 64.498 62.300 -0.036 0.000 1.032 64 V CB -0.523 31.257 31.823 -0.073 0.000 0.645 64 V HN 0.532 nan 8.190 nan 0.000 0.447 65 D N 0.048 120.378 120.400 -0.117 0.000 2.084 65 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 65 D C 1.965 178.291 176.300 0.043 0.000 0.990 65 D CA 1.583 55.483 54.000 -0.166 0.000 0.826 65 D CB -0.237 40.479 40.800 -0.139 0.000 0.971 65 D HN 0.377 nan 8.370 nan 0.000 0.453 66 N N 0.094 118.821 118.700 0.044 0.000 2.106 66 N HA -0.078 4.662 4.740 -0.001 0.000 0.188 66 N C 1.797 177.342 175.510 0.058 0.000 1.029 66 N CA 0.608 53.694 53.050 0.061 0.000 0.848 66 N CB -0.230 38.286 38.487 0.048 0.000 1.007 66 N HN 0.271 nan 8.380 nan 0.000 0.423 67 I N 0.873 121.471 120.570 0.047 0.000 2.353 67 I HA -0.106 4.063 4.170 -0.001 0.000 0.248 67 I C 2.270 178.426 176.117 0.063 0.000 1.119 67 I CA 0.875 62.201 61.300 0.043 0.000 1.417 67 I CB -1.644 36.373 38.000 0.030 0.000 1.078 67 I HN 0.125 nan 8.210 nan 0.000 0.421 68 S N 0.297 116.055 115.700 0.098 0.000 2.382 68 S HA -0.171 4.299 4.470 -0.001 0.000 0.228 68 S C 2.001 176.664 174.600 0.104 0.000 1.027 68 S CA 1.795 60.072 58.200 0.129 0.000 0.991 68 S CB -1.124 62.216 63.200 0.233 0.000 0.823 68 S HN 0.417 nan 8.310 nan 0.000 0.469 69 T N 2.592 117.218 114.554 0.119 0.000 2.788 69 T HA 0.043 4.393 4.350 -0.001 0.000 0.268 69 T C 1.829 176.552 174.700 0.039 0.000 1.044 69 T CA 1.687 63.831 62.100 0.073 0.000 1.139 69 T CB -0.448 68.476 68.868 0.093 0.000 0.867 69 T HN 0.401 nan 8.240 nan 0.000 0.454 70 M N 0.982 120.605 119.600 0.039 0.000 2.117 70 M HA -0.076 4.404 4.480 -0.001 0.000 0.262 70 M C 2.853 179.160 176.300 0.012 0.000 1.065 70 M CA 1.618 56.931 55.300 0.022 0.000 1.114 70 M CB -0.523 32.089 32.600 0.020 0.000 1.361 70 M HN 0.311 nan 8.290 nan 0.000 0.408 71 A N 0.361 123.191 122.820 0.018 0.000 1.940 71 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 71 A C 2.022 179.604 177.584 -0.003 0.000 1.176 71 A CA 1.384 53.423 52.037 0.004 0.000 0.631 71 A CB -0.684 18.325 19.000 0.016 0.000 0.814 71 A HN 0.350 nan 8.150 nan 0.000 0.446 72 L N -0.348 120.875 121.223 -0.000 0.000 2.093 72 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 72 L C 2.449 179.309 176.870 -0.016 0.000 1.085 72 L CA 1.339 56.169 54.840 -0.015 0.000 0.755 72 L CB -1.221 40.820 42.059 -0.030 0.000 0.904 72 L HN 0.398 nan 8.230 nan 0.000 0.435 73 L N -1.410 119.808 121.223 -0.009 0.000 2.127 73 L HA -0.238 4.101 4.340 -0.001 0.000 0.211 73 L C 1.593 178.457 176.870 -0.011 0.000 1.089 73 L CA 0.701 55.536 54.840 -0.009 0.000 0.757 73 L CB -0.525 41.533 42.059 -0.002 0.000 0.899 73 L HN 0.270 nan 8.230 nan 0.000 0.434 74 C N 0.621 119.914 119.300 -0.012 0.000 2.329 74 C HA 0.182 4.642 4.460 -0.001 0.000 0.399 74 C C 1.270 176.249 174.990 -0.018 0.000 1.323 74 C CA -0.413 58.596 59.018 -0.016 0.000 1.721 74 C CB -1.985 25.743 27.740 -0.019 0.000 2.124 74 C HN 0.458 nan 8.230 nan 0.000 0.585 75 T N -4.023 110.521 114.554 -0.017 0.000 2.907 75 T HA 0.348 4.697 4.350 -0.001 0.000 0.290 75 T C 0.941 175.632 174.700 -0.015 0.000 1.066 75 T CA -0.474 61.616 62.100 -0.016 0.000 1.012 75 T CB 1.401 70.259 68.868 -0.016 0.000 1.184 75 T HN 0.197 nan 8.240 nan 0.000 0.522 76 E N 0.604 120.796 120.200 -0.014 0.000 2.048 76 E HA -0.253 4.096 4.350 -0.001 0.000 0.202 76 E C 2.101 178.692 176.600 -0.015 0.000 1.021 76 E CA 1.532 57.924 56.400 -0.013 0.000 0.825 76 E CB -0.217 29.476 29.700 -0.011 0.000 0.756 76 E HN 0.692 nan 8.360 nan 0.000 0.454 77 R N -0.093 120.396 120.500 -0.019 0.000 2.091 77 R HA -0.146 4.193 4.340 -0.001 0.000 0.238 77 R C 1.497 177.782 176.300 -0.025 0.000 1.136 77 R CA 1.689 57.775 56.100 -0.024 0.000 0.959 77 R CB -0.367 29.914 30.300 -0.032 0.000 0.856 77 R HN 0.359 nan 8.270 nan 0.000 0.437 78 G N -0.853 107.933 108.800 -0.024 0.000 2.168 78 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.257 78 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.257 78 G C -0.025 174.860 174.900 -0.025 0.000 0.997 78 G CA 0.373 45.460 45.100 -0.021 0.000 0.708 78 G HN 0.683 nan 8.290 nan 0.000 0.520 79 A N 0.452 123.251 122.820 -0.036 0.000 2.320 79 A HA 0.740 5.059 4.320 -0.001 0.000 0.287 79 A C -0.048 177.509 177.584 -0.045 0.000 1.181 79 A CA -0.698 51.314 52.037 -0.042 0.000 0.831 79 A CB 0.920 19.884 19.000 -0.059 0.000 1.102 79 A HN 0.144 nan 8.150 nan 0.000 0.513 80 P HA 0.076 nan 4.420 nan 0.000 0.225 80 P C 0.978 178.253 177.300 -0.043 0.000 1.156 80 P CA 1.327 64.413 63.100 -0.024 0.000 0.787 80 P CB -0.079 31.620 31.700 -0.002 0.000 0.802 81 G N 0.036 108.804 108.800 -0.053 0.000 2.752 81 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.234 81 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.234 81 G C -0.413 174.476 174.900 -0.018 0.000 1.367 81 G CA -0.081 44.981 45.100 -0.064 0.000 0.879 81 G HN 0.494 nan 8.290 nan 0.000 0.563 82 V N -3.450 116.468 119.914 0.006 0.000 2.735 82 V HA 0.862 4.982 4.120 -0.001 0.000 0.310 82 V C 0.502 176.617 176.094 0.035 0.000 1.061 82 V CA -0.060 62.264 62.300 0.039 0.000 0.913 82 V CB 1.637 33.496 31.823 0.060 0.000 1.005 82 V HN 1.576 nan 8.190 nan 0.000 0.428 83 S N 2.476 118.228 115.700 0.086 0.000 2.549 83 S HA 0.354 4.824 4.470 -0.001 0.000 0.286 83 S C 0.766 175.412 174.600 0.077 0.000 1.314 83 S CA -0.129 58.162 58.200 0.152 0.000 1.062 83 S CB 1.429 64.812 63.200 0.305 0.000 0.865 83 S HN 0.772 nan 8.310 nan 0.000 0.498 84 V N 1.601 121.548 119.914 0.055 0.000 2.948 84 V HA 0.243 4.363 4.120 -0.001 0.000 0.234 84 V C 0.261 176.391 176.094 0.061 0.000 1.205 84 V CA 0.669 62.988 62.300 0.032 0.000 1.234 84 V CB 0.128 31.951 31.823 -0.001 0.000 1.020 84 V HN 0.694 nan 8.190 nan 0.000 0.491 85 D N 0.033 120.490 120.400 0.095 0.000 2.879 85 D HA 0.567 5.207 4.640 -0.001 0.000 0.236 85 D C -1.183 175.220 176.300 0.172 0.000 1.171 85 D CA -0.135 53.929 54.000 0.108 0.000 0.868 85 D CB 2.797 43.654 40.800 0.095 0.000 1.598 85 D HN 0.114 nan 8.370 nan 0.000 0.497 86 M N 2.317 121.988 119.600 0.119 0.000 2.446 86 M HA 0.349 4.829 4.480 -0.001 0.000 0.294 86 M C -2.026 174.304 176.300 0.050 0.000 1.158 86 M CA -0.521 54.834 55.300 0.092 0.000 0.899 86 M CB 2.271 34.858 32.600 -0.021 0.000 1.687 86 M HN 0.351 nan 8.290 nan 0.000 0.455 87 N N 3.808 122.531 118.700 0.039 0.000 2.262 87 N HA 0.829 5.569 4.740 -0.001 0.000 0.295 87 N C -1.836 173.657 175.510 -0.028 0.000 1.161 87 N CA -0.696 52.365 53.050 0.018 0.000 0.767 87 N CB 1.889 40.393 38.487 0.028 0.000 1.499 87 N HN 0.640 nan 8.380 nan 0.000 0.476 88 I N -0.061 120.476 120.570 -0.056 0.000 2.607 88 I HA 0.363 4.532 4.170 -0.001 0.000 0.290 88 I C -0.934 175.042 176.117 -0.235 0.000 1.129 88 I CA -0.564 60.610 61.300 -0.209 0.000 1.042 88 I CB 2.677 40.474 38.000 -0.338 0.000 1.242 88 I HN 0.518 nan 8.210 nan 0.000 0.421 89 T N 4.506 118.893 114.554 -0.280 0.000 2.779 89 T HA 0.518 4.868 4.350 -0.001 0.000 0.280 89 T C -1.069 173.469 174.700 -0.270 0.000 0.987 89 T CA -0.404 61.600 62.100 -0.159 0.000 0.966 89 T CB 0.482 69.311 68.868 -0.065 0.000 0.933 89 T HN 0.167 nan 8.240 nan 0.000 0.442 90 Y N 2.678 122.978 120.300 0.001 0.000 2.342 90 Y HA 0.404 4.954 4.550 0.001 0.000 0.338 90 Y C 1.078 176.977 175.900 -0.002 0.000 0.965 90 Y CA -0.726 57.374 58.100 -0.001 0.000 1.159 90 Y CB 1.207 39.665 38.460 -0.003 0.000 1.157 90 Y HN 0.611 nan 8.280 nan 0.000 0.486 91 M N 0.994 120.657 119.600 0.104 0.000 2.653 91 M HA 0.127 4.607 4.480 -0.001 0.000 0.259 91 M C -0.126 176.208 176.300 0.056 0.000 1.244 91 M CA 0.302 55.639 55.300 0.061 0.000 1.163 91 M CB 0.790 33.404 32.600 0.023 0.000 1.309 91 M HN 0.588 nan 8.290 nan 0.000 0.509 92 S N 0.034 115.773 115.700 0.064 0.000 2.537 92 S HA 0.647 5.117 4.470 -0.001 0.000 0.270 92 S C -3.037 171.597 174.600 0.057 0.000 1.142 92 S CA -1.283 56.945 58.200 0.047 0.000 0.870 92 S CB 1.587 64.804 63.200 0.030 0.000 1.112 92 S HN -0.110 nan 8.310 nan 0.000 0.466 93 P HA 0.561 nan 4.420 nan 0.000 0.276 93 P C -1.087 176.235 177.300 0.036 0.000 1.244 93 P CA -0.440 62.683 63.100 0.038 0.000 0.801 93 P CB 0.927 32.639 31.700 0.019 0.000 1.006 94 A N 0.631 123.475 122.820 0.040 0.000 2.304 94 A HA 0.648 4.968 4.320 -0.001 0.000 0.314 94 A C 0.255 177.859 177.584 0.034 0.000 1.187 94 A CA -0.615 51.443 52.037 0.034 0.000 0.810 94 A CB 0.328 19.348 19.000 0.034 0.000 1.183 94 A HN 0.664 nan 8.150 nan 0.000 0.487 95 K N 1.659 122.076 120.400 0.028 0.000 2.087 95 K HA 0.682 5.002 4.320 -0.001 0.000 0.255 95 K C -0.031 176.591 176.600 0.036 0.000 0.988 95 K CA -0.667 55.637 56.287 0.029 0.000 0.915 95 K CB 0.389 32.902 32.500 0.021 0.000 1.043 95 K HN 1.367 nan 8.250 nan 0.000 0.457 96 L N 1.427 122.674 121.223 0.039 0.000 2.615 96 L HA 0.323 4.663 4.340 -0.001 0.000 0.284 96 L C 1.562 178.455 176.870 0.037 0.000 1.237 96 L CA 2.371 57.238 54.840 0.046 0.000 0.905 96 L CB -0.284 41.797 42.059 0.037 0.000 1.149 96 L HN 1.364 nan 8.230 nan 0.000 0.499 97 G N 2.543 111.370 108.800 0.044 0.000 2.241 97 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.244 97 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.244 97 G C 0.353 175.270 174.900 0.028 0.000 0.998 97 G CA 0.242 45.362 45.100 0.034 0.000 0.621 97 G HN 0.669 nan 8.290 nan 0.000 0.519 98 E N 1.480 121.696 120.200 0.027 0.000 2.383 98 E HA 0.357 4.707 4.350 -0.001 0.000 0.264 98 E C -0.705 175.904 176.600 0.014 0.000 1.050 98 E CA -0.149 56.262 56.400 0.019 0.000 0.896 98 E CB 0.575 30.286 29.700 0.017 0.000 0.982 98 E HN 0.326 nan 8.360 nan 0.000 0.424 99 D N 2.605 123.010 120.400 0.009 0.000 2.198 99 D HA 0.285 4.925 4.640 -0.001 0.000 0.245 99 D C 0.015 176.314 176.300 -0.003 0.000 1.079 99 D CA -0.255 53.747 54.000 0.002 0.000 0.854 99 D CB 1.091 41.893 40.800 0.004 0.000 1.148 99 D HN 0.340 nan 8.370 nan 0.000 0.456 100 I N -1.563 118.999 120.570 -0.013 0.000 2.603 100 I HA 0.595 4.765 4.170 -0.001 0.000 0.300 100 I C -0.862 175.247 176.117 -0.014 0.000 1.017 100 I CA -0.999 60.293 61.300 -0.014 0.000 1.098 100 I CB 2.005 39.991 38.000 -0.023 0.000 1.279 100 I HN -0.096 nan 8.210 nan 0.000 0.437 101 V N 6.365 126.275 119.914 -0.007 0.000 2.417 101 V HA 0.449 4.568 4.120 -0.001 0.000 0.291 101 V C -0.166 175.928 176.094 -0.000 0.000 1.024 101 V CA -0.355 61.944 62.300 -0.002 0.000 0.861 101 V CB 1.482 33.307 31.823 0.005 0.000 0.985 101 V HN 0.533 nan 8.190 nan 0.000 0.436 102 I N 3.944 124.514 120.570 0.001 0.000 2.355 102 I HA 0.457 4.627 4.170 -0.001 0.000 0.288 102 I C 0.259 176.391 176.117 0.025 0.000 0.999 102 I CA 0.166 61.470 61.300 0.007 0.000 1.163 102 I CB 1.823 39.822 38.000 -0.002 0.000 1.316 102 I HN 0.493 nan 8.210 nan 0.000 0.454 103 T N 5.636 120.216 114.554 0.043 0.000 2.791 103 T HA 0.762 5.112 4.350 -0.001 0.000 0.288 103 T C -0.237 174.539 174.700 0.127 0.000 0.999 103 T CA -0.601 61.551 62.100 0.087 0.000 0.952 103 T CB 1.271 70.208 68.868 0.115 0.000 0.938 103 T HN 0.633 nan 8.240 nan 0.000 0.444 104 A N 3.423 126.320 122.820 0.129 0.000 2.330 104 A HA 0.759 5.079 4.320 -0.001 0.000 0.327 104 A C -1.021 176.671 177.584 0.181 0.000 1.155 104 A CA -0.612 51.513 52.037 0.145 0.000 0.803 104 A CB 0.570 19.622 19.000 0.086 0.000 1.208 104 A HN 0.886 nan 8.150 nan 0.000 0.477 105 H N 0.190 119.277 119.070 0.028 0.000 2.600 105 H HA 0.470 5.026 4.556 -0.001 0.000 0.357 105 H C -0.672 174.679 175.328 0.037 0.000 1.106 105 H CA -0.402 55.662 56.048 0.027 0.000 1.193 105 H CB 1.890 31.666 29.762 0.024 0.000 1.594 105 H HN 0.389 nan 8.280 nan 0.000 0.526 106 V N 5.608 125.588 119.914 0.110 0.000 2.455 106 V HA 0.009 4.129 4.120 -0.001 0.000 0.273 106 V C 1.257 177.425 176.094 0.122 0.000 1.045 106 V CA 0.131 62.489 62.300 0.096 0.000 0.976 106 V CB 0.381 32.231 31.823 0.046 0.000 0.993 106 V HN 0.748 nan 8.190 nan 0.000 0.475 107 L N 3.334 124.641 121.223 0.141 0.000 2.162 107 L HA 0.191 4.530 4.340 -0.001 0.000 0.205 107 L C 0.914 177.849 176.870 0.108 0.000 1.086 107 L CA 0.849 55.760 54.840 0.119 0.000 0.778 107 L CB -0.039 42.084 42.059 0.108 0.000 0.928 107 L HN 0.663 nan 8.230 nan 0.000 0.446 108 K N -0.384 120.119 120.400 0.173 0.000 2.589 108 K HA 0.307 4.627 4.320 -0.001 0.000 0.265 108 K C -1.550 175.182 176.600 0.221 0.000 0.935 108 K CA -0.447 55.951 56.287 0.185 0.000 0.850 108 K CB 1.534 34.144 32.500 0.183 0.000 1.372 108 K HN -0.162 nan 8.250 nan 0.000 0.420 109 Q N 1.825 121.701 119.800 0.126 0.000 2.353 109 Q HA 0.635 4.975 4.340 -0.001 0.000 0.268 109 Q C -0.753 175.283 176.000 0.060 0.000 1.045 109 Q CA -1.010 54.831 55.803 0.064 0.000 0.811 109 Q CB 2.324 31.074 28.738 0.020 0.000 1.305 109 Q HN 0.882 nan 8.270 nan 0.000 0.447 110 G N 0.704 109.521 108.800 0.028 0.000 3.086 110 G HA2 0.249 4.208 3.960 -0.001 0.000 0.282 110 G HA3 0.249 4.208 3.960 -0.001 0.000 0.282 110 G C 0.025 174.912 174.900 -0.021 0.000 1.343 110 G CA -0.471 44.643 45.100 0.024 0.000 0.895 110 G HN 0.501 nan 8.290 nan 0.000 0.557 111 K N -1.075 119.315 120.400 -0.016 0.000 2.063 111 K HA -0.081 4.239 4.320 -0.001 0.000 0.208 111 K C 2.208 178.757 176.600 -0.085 0.000 1.048 111 K CA 2.136 58.400 56.287 -0.038 0.000 0.928 111 K CB -0.094 32.395 32.500 -0.018 0.000 0.713 111 K HN 0.549 nan 8.250 nan 0.000 0.442 112 T N -2.926 111.573 114.554 -0.091 0.000 2.986 112 T HA 0.287 4.636 4.350 -0.001 0.000 0.264 112 T C 0.366 174.937 174.700 -0.215 0.000 0.964 112 T CA -0.448 61.544 62.100 -0.180 0.000 0.895 112 T CB 0.290 69.123 68.868 -0.059 0.000 1.163 112 T HN -0.102 nan 8.240 nan 0.000 0.517 113 L N 1.503 122.627 121.223 -0.166 0.000 2.401 113 L HA 0.868 5.208 4.340 -0.001 0.000 0.266 113 L C -0.810 175.819 176.870 -0.402 0.000 0.991 113 L CA -1.311 53.345 54.840 -0.306 0.000 0.818 113 L CB 2.207 44.073 42.059 -0.321 0.000 1.321 113 L HN 0.257 nan 8.230 nan 0.000 0.413 114 A N 2.413 124.899 122.820 -0.556 0.000 2.414 114 A HA 0.883 5.203 4.320 -0.001 0.000 0.306 114 A C -1.531 175.697 177.584 -0.594 0.000 1.054 114 A CA -0.339 51.449 52.037 -0.414 0.000 0.724 114 A CB 1.110 19.980 19.000 -0.216 0.000 1.267 114 A HN 0.474 nan 8.150 nan 0.000 0.418 115 F N 1.046 120.975 119.950 -0.034 0.000 2.507 115 F HA 0.673 5.200 4.527 -0.001 0.000 0.325 115 F C 0.778 176.577 175.800 -0.002 0.000 1.116 115 F CA -0.142 57.846 58.000 -0.019 0.000 0.930 115 F CB 2.802 41.801 39.000 -0.002 0.000 1.146 115 F HN 0.667 nan 8.300 nan 0.000 0.447 116 T N -1.180 113.474 114.554 0.166 0.000 2.883 116 T HA 0.756 5.106 4.350 -0.001 0.000 0.296 116 T C -0.941 173.847 174.700 0.146 0.000 1.117 116 T CA -0.917 61.266 62.100 0.139 0.000 1.006 116 T CB 1.903 70.833 68.868 0.104 0.000 1.191 116 T HN 0.553 nan 8.240 nan 0.000 0.508 117 S N 0.104 115.879 115.700 0.126 0.000 2.548 117 S HA 0.760 5.230 4.470 -0.001 0.000 0.286 117 S C -1.521 173.124 174.600 0.075 0.000 1.098 117 S CA -0.579 57.669 58.200 0.080 0.000 0.930 117 S CB 1.361 64.577 63.200 0.028 0.000 1.070 117 S HN 0.861 nan 8.310 nan 0.000 0.480 118 V N 3.565 123.502 119.914 0.038 0.000 2.686 118 V HA 0.512 4.631 4.120 -0.001 0.000 0.306 118 V C -1.378 174.711 176.094 -0.010 0.000 1.065 118 V CA -0.881 61.438 62.300 0.031 0.000 0.894 118 V CB 2.153 33.994 31.823 0.029 0.000 1.004 118 V HN 0.849 nan 8.190 nan 0.000 0.424 119 D N 3.464 123.861 120.400 -0.006 0.000 2.192 119 D HA 0.713 5.353 4.640 -0.001 0.000 0.246 119 D C -0.821 175.470 176.300 -0.015 0.000 1.042 119 D CA -0.223 53.763 54.000 -0.024 0.000 0.847 119 D CB 2.267 43.051 40.800 -0.027 0.000 1.186 119 D HN 0.242 nan 8.370 nan 0.000 0.461 120 L N 1.696 122.903 121.223 -0.026 0.000 2.313 120 L HA 0.464 4.804 4.340 -0.001 0.000 0.283 120 L C 0.195 177.058 176.870 -0.012 0.000 1.013 120 L CA -0.179 54.650 54.840 -0.017 0.000 0.816 120 L CB 1.978 44.025 42.059 -0.021 0.000 1.236 120 L HN 0.224 nan 8.230 nan 0.000 0.419 121 T N 1.703 116.254 114.554 -0.006 0.000 2.893 121 T HA 0.319 4.669 4.350 -0.001 0.000 0.291 121 T C -0.481 174.220 174.700 0.001 0.000 1.028 121 T CA -0.698 61.401 62.100 -0.002 0.000 0.995 121 T CB 1.630 70.498 68.868 -0.001 0.000 1.051 121 T HN 0.401 nan 8.240 nan 0.000 0.470 122 N N 1.923 120.625 118.700 0.003 0.000 2.442 122 N HA 0.077 4.816 4.740 -0.001 0.000 0.265 122 N C 0.983 176.495 175.510 0.004 0.000 1.138 122 N CA 0.018 53.071 53.050 0.005 0.000 0.956 122 N CB 1.093 39.585 38.487 0.008 0.000 1.067 122 N HN 0.633 nan 8.380 nan 0.000 0.474 123 K N 3.373 123.775 120.400 0.004 0.000 2.097 123 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 123 K C 1.525 178.128 176.600 0.005 0.000 1.049 123 K CA 1.331 57.620 56.287 0.004 0.000 0.933 123 K CB -0.025 32.477 32.500 0.003 0.000 0.717 123 K HN 0.640 nan 8.250 nan 0.000 0.442 124 A N 0.239 123.063 122.820 0.005 0.000 1.898 124 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 124 A C 2.049 179.636 177.584 0.005 0.000 1.181 124 A CA 2.161 54.202 52.037 0.006 0.000 0.620 124 A CB -0.605 18.399 19.000 0.006 0.000 0.819 124 A HN 0.567 nan 8.150 nan 0.000 0.442 125 T N -5.991 108.566 114.554 0.005 0.000 2.985 125 T HA 0.426 4.776 4.350 -0.001 0.000 0.254 125 T C 1.441 176.143 174.700 0.004 0.000 1.021 125 T CA 1.078 63.181 62.100 0.005 0.000 0.957 125 T CB 0.352 69.223 68.868 0.005 0.000 1.047 125 T HN 1.701 nan 8.240 nan 0.000 0.511 126 G N 1.956 110.758 108.800 0.004 0.000 2.189 126 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.267 126 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.267 126 G C 0.020 174.921 174.900 0.001 0.000 0.975 126 G CA 0.352 45.453 45.100 0.003 0.000 0.644 126 G HN 0.658 nan 8.290 nan 0.000 0.537 127 K N 0.090 120.492 120.400 0.002 0.000 2.270 127 K HA 0.448 4.768 4.320 -0.001 0.000 0.276 127 K C 0.889 177.490 176.600 0.001 0.000 1.023 127 K CA -0.632 55.656 56.287 0.002 0.000 0.955 127 K CB 1.034 33.537 32.500 0.005 0.000 0.975 127 K HN 0.201 nan 8.250 nan 0.000 0.471 128 L N 4.351 125.572 121.223 -0.003 0.000 2.513 128 L HA -0.043 4.297 4.340 -0.001 0.000 0.272 128 L C 1.464 178.334 176.870 0.001 0.000 1.187 128 L CA 0.184 55.020 54.840 -0.007 0.000 0.895 128 L CB 0.270 42.320 42.059 -0.015 0.000 1.147 128 L HN 0.661 nan 8.230 nan 0.000 0.483 129 I N 2.997 123.568 120.570 0.001 0.000 2.339 129 I HA 0.063 4.233 4.170 -0.001 0.000 0.245 129 I C 0.885 177.006 176.117 0.006 0.000 1.096 129 I CA 0.700 62.011 61.300 0.018 0.000 1.408 129 I CB 0.145 38.159 38.000 0.024 0.000 1.092 129 I HN 0.700 nan 8.210 nan 0.000 0.423 130 A N -0.125 122.669 122.820 -0.043 0.000 2.612 130 A HA 0.645 4.964 4.320 -0.001 0.000 0.293 130 A C -1.249 176.262 177.584 -0.122 0.000 1.075 130 A CA -0.404 51.554 52.037 -0.131 0.000 0.680 130 A CB 1.606 20.459 19.000 -0.245 0.000 1.279 130 A HN 0.123 nan 8.150 nan 0.000 0.411 131 Q N 0.206 119.915 119.800 -0.152 0.000 2.347 131 Q HA 0.615 4.955 4.340 -0.001 0.000 0.271 131 Q C -0.478 175.445 176.000 -0.128 0.000 1.064 131 Q CA -0.486 55.252 55.803 -0.108 0.000 0.800 131 Q CB 2.291 30.984 28.738 -0.075 0.000 1.304 131 Q HN 1.348 nan 8.270 nan 0.000 0.438 132 G N 2.258 111.007 108.800 -0.085 0.000 2.574 132 G HA2 0.656 4.616 3.960 -0.001 0.000 0.299 132 G HA3 0.656 4.616 3.960 -0.001 0.000 0.299 132 G C -1.666 173.234 174.900 0.000 0.000 1.298 132 G CA -0.583 44.479 45.100 -0.063 0.000 0.952 132 G HN 0.537 nan 8.290 nan 0.000 0.477 133 R N -0.543 119.977 120.500 0.033 0.000 2.807 133 R HA 0.567 4.907 4.340 -0.001 0.000 0.276 133 R C -1.568 174.836 176.300 0.172 0.000 0.979 133 R CA -0.816 55.341 56.100 0.096 0.000 0.928 133 R CB 1.987 32.338 30.300 0.084 0.000 1.191 133 R HN 0.744 nan 8.270 nan 0.000 0.471 134 H N 1.497 120.606 119.070 0.065 0.000 3.096 134 H HA 0.280 4.836 4.556 -0.000 0.000 0.335 134 H C -1.530 173.824 175.328 0.044 0.000 0.990 134 H CA -0.546 55.530 56.048 0.047 0.000 1.393 134 H CB 1.943 31.724 29.762 0.031 0.000 1.742 134 H HN 0.496 nan 8.280 nan 0.000 0.501 135 T N 5.858 120.418 114.554 0.010 0.000 2.794 135 T HA 0.348 4.697 4.350 -0.001 0.000 0.280 135 T C -0.427 174.090 174.700 -0.305 0.000 0.987 135 T CA -0.751 61.234 62.100 -0.191 0.000 0.993 135 T CB 1.274 70.103 68.868 -0.065 0.000 0.939 135 T HN 0.451 nan 8.240 nan 0.000 0.449 136 K N 1.662 121.821 120.400 -0.402 0.000 2.375 136 K HA 0.407 4.727 4.320 -0.001 0.000 0.249 136 K C -0.995 175.486 176.600 -0.198 0.000 0.942 136 K CA -1.000 55.109 56.287 -0.296 0.000 0.806 136 K CB 2.129 34.416 32.500 -0.356 0.000 1.227 136 K HN 0.647 nan 8.250 nan 0.000 0.430 137 H N 2.156 121.121 119.070 -0.176 0.000 2.467 137 H HA 0.377 4.933 4.556 -0.000 0.000 0.326 137 H C -1.109 174.154 175.328 -0.107 0.000 1.094 137 H CA -0.440 55.526 56.048 -0.136 0.000 1.253 137 H CB 0.583 30.292 29.762 -0.088 0.000 1.439 137 H HN 0.328 nan 8.280 nan 0.000 0.479 138 L N 4.765 125.620 121.223 -0.612 0.000 2.309 138 L HA 0.481 4.821 4.340 -0.001 0.000 0.282 138 L C 1.220 177.779 176.870 -0.519 0.000 1.036 138 L CA -0.833 53.754 54.840 -0.421 0.000 0.806 138 L CB 1.766 43.665 42.059 -0.266 0.000 1.220 138 L HN 0.802 nan 8.230 nan 0.000 0.429 139 G N 0.000 108.650 108.800 -0.250 0.000 5.446 139 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 139 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 139 G CA 0.000 45.021 45.100 -0.132 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925