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 1vap_1_B DATA FIRST_RESID 1 DATA SEQUENCE NLFQFEKLIK KMTGKSGMLW YSAYGcYcGW GGQGRPKDAT DRccFVHDcc DATA SEQUENCE YGKVTGcNPK MDIYTYSVDN GNIVcGGTNP cKKQIcEcDR AAAIcFRDNL DATA SEQUENCE KTYDSKTYWK YPKKNcKEES EPc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.672 175.510 0.270 0.000 1.280 1 N CA 0.000 53.141 53.050 0.152 0.000 0.885 1 N CB 0.000 38.577 38.487 0.149 0.000 1.341 2 L N -0.124 121.282 121.223 0.304 0.000 2.127 2 L HA 0.163 4.504 4.340 0.002 0.000 0.211 2 L C 1.635 178.606 176.870 0.168 0.000 1.089 2 L CA 1.713 56.711 54.840 0.264 0.000 0.757 2 L CB -0.663 41.471 42.059 0.125 0.000 0.899 2 L HN 0.545 nan 8.230 nan 0.000 0.434 3 F N -0.411 119.614 119.950 0.124 0.000 2.102 3 F HA -0.258 4.271 4.527 0.003 0.000 0.298 3 F C 2.578 178.442 175.800 0.107 0.000 1.105 3 F CA 1.697 59.752 58.000 0.093 0.000 1.239 3 F CB -0.956 38.079 39.000 0.058 0.000 0.991 3 F HN 0.145 nan 8.300 nan 0.000 0.474 4 Q N -0.884 119.082 119.800 0.276 0.000 2.084 4 Q HA -0.202 4.140 4.340 0.002 0.000 0.202 4 Q C 2.198 178.357 176.000 0.265 0.000 0.978 4 Q CA 1.496 57.401 55.803 0.171 0.000 0.844 4 Q CB -0.543 28.107 28.738 -0.147 0.000 0.898 4 Q HN 0.357 nan 8.270 nan 0.000 0.426 5 F N 2.272 122.314 119.950 0.153 0.000 2.095 5 F HA -0.234 4.294 4.527 0.002 0.000 0.298 5 F C 2.186 178.042 175.800 0.093 0.000 1.104 5 F CA 1.944 60.039 58.000 0.158 0.000 1.232 5 F CB -0.550 38.571 39.000 0.202 0.000 0.987 5 F HN 0.049 nan 8.300 nan 0.000 0.475 6 E N 0.539 120.800 120.200 0.101 0.000 2.070 6 E HA -0.262 4.089 4.350 0.002 0.000 0.197 6 E C 2.107 178.727 176.600 0.033 0.000 1.004 6 E CA 2.254 58.641 56.400 -0.022 0.000 0.805 6 E CB -0.268 29.429 29.700 -0.005 0.000 0.744 6 E HN 0.468 nan 8.360 nan 0.000 0.451 7 K N -0.581 119.881 120.400 0.103 0.000 2.097 7 K HA -0.099 4.222 4.320 0.002 0.000 0.205 7 K C 2.013 178.654 176.600 0.069 0.000 1.050 7 K CA 1.066 57.417 56.287 0.107 0.000 0.938 7 K CB -0.108 32.493 32.500 0.169 0.000 0.718 7 K HN 0.104 nan 8.250 nan 0.000 0.442 8 L N 1.053 122.309 121.223 0.056 0.000 2.056 8 L HA -0.116 4.225 4.340 0.002 0.000 0.207 8 L C 2.066 178.958 176.870 0.037 0.000 1.078 8 L CA 1.520 56.378 54.840 0.029 0.000 0.749 8 L CB -0.455 41.644 42.059 0.067 0.000 0.901 8 L HN 0.150 nan 8.230 nan 0.000 0.433 9 I N -0.878 119.701 120.570 0.014 0.000 2.202 9 I HA -0.303 3.869 4.170 0.002 0.000 0.242 9 I C 2.511 178.634 176.117 0.010 0.000 1.091 9 I CA 1.020 62.306 61.300 -0.023 0.000 1.368 9 I CB -0.277 37.634 38.000 -0.148 0.000 1.058 9 I HN 0.155 nan 8.210 nan 0.000 0.410 10 K N 1.558 121.972 120.400 0.023 0.000 2.074 10 K HA -0.266 4.055 4.320 0.002 0.000 0.209 10 K C 2.059 178.680 176.600 0.034 0.000 1.048 10 K CA 1.713 58.023 56.287 0.039 0.000 0.926 10 K CB -0.148 32.383 32.500 0.052 0.000 0.713 10 K HN -0.045 nan 8.250 nan 0.000 0.444 11 K N -0.260 120.164 120.400 0.040 0.000 2.057 11 K HA -0.041 4.280 4.320 0.002 0.000 0.207 11 K C 1.779 178.394 176.600 0.025 0.000 1.049 11 K CA 1.602 57.913 56.287 0.040 0.000 0.931 11 K CB -0.050 32.481 32.500 0.052 0.000 0.714 11 K HN 0.129 nan 8.250 nan 0.000 0.440 12 M N -0.006 119.605 119.600 0.019 0.000 2.334 12 M HA 0.021 4.502 4.480 0.002 0.000 0.266 12 M C 1.896 178.201 176.300 0.008 0.000 1.082 12 M CA 1.821 57.127 55.300 0.011 0.000 1.141 12 M CB -0.704 31.898 32.600 0.003 0.000 1.380 12 M HN 0.443 nan 8.290 nan 0.000 0.440 13 T N -4.154 110.405 114.554 0.008 0.000 3.000 13 T HA 0.375 4.726 4.350 0.002 0.000 0.248 13 T C 1.530 176.206 174.700 -0.040 0.000 1.034 13 T CA 1.028 63.122 62.100 -0.009 0.000 1.060 13 T CB 0.416 69.293 68.868 0.015 0.000 0.983 13 T HN 0.471 nan 8.240 nan 0.000 0.482 14 G N 1.497 110.284 108.800 -0.020 0.000 2.199 14 G HA2 -0.216 3.745 3.960 0.002 0.000 0.254 14 G HA3 -0.216 3.745 3.960 0.002 0.000 0.254 14 G C -0.034 174.847 174.900 -0.032 0.000 0.982 14 G CA 0.307 45.389 45.100 -0.029 0.000 0.632 14 G HN 0.704 nan 8.290 nan 0.000 0.529 15 K N 0.519 120.904 120.400 -0.025 0.000 2.203 15 K HA 0.590 4.912 4.320 0.002 0.000 0.251 15 K C 0.080 176.772 176.600 0.154 0.000 0.944 15 K CA -0.141 56.156 56.287 0.016 0.000 0.829 15 K CB 1.807 34.229 32.500 -0.130 0.000 1.125 15 K HN 0.180 nan 8.250 nan 0.000 0.430 16 S N 0.789 116.643 115.700 0.258 0.000 2.528 16 S HA 0.120 4.591 4.470 0.002 0.000 0.277 16 S C 1.295 176.034 174.600 0.232 0.000 1.297 16 S CA -0.236 58.077 58.200 0.188 0.000 1.052 16 S CB 0.771 64.036 63.200 0.109 0.000 0.917 16 S HN 0.735 nan 8.310 nan 0.000 0.492 17 G N 5.126 114.002 108.800 0.127 0.000 2.446 17 G HA2 -0.253 3.708 3.960 0.002 0.000 0.217 17 G HA3 -0.253 3.708 3.960 0.002 0.000 0.217 17 G C 1.421 176.398 174.900 0.128 0.000 1.168 17 G CA 1.298 46.464 45.100 0.110 0.000 0.771 17 G HN 0.881 nan 8.290 nan 0.000 0.551 18 M N -0.538 119.095 119.600 0.056 0.000 2.149 18 M HA 0.135 4.617 4.480 0.002 0.000 0.261 18 M C 2.483 178.817 176.300 0.056 0.000 1.064 18 M CA 1.392 56.730 55.300 0.062 0.000 1.102 18 M CB -0.595 32.016 32.600 0.018 0.000 1.369 18 M HN 0.122 nan 8.290 nan 0.000 0.408 19 L N -1.161 119.991 121.223 -0.117 0.000 2.049 19 L HA -0.052 4.289 4.340 0.002 0.000 0.203 19 L C 2.211 178.573 176.870 -0.848 0.000 1.074 19 L CA 1.560 56.069 54.840 -0.552 0.000 0.749 19 L CB -0.375 41.234 42.059 -0.750 0.000 0.907 19 L HN 0.390 nan 8.230 nan 0.000 0.439 20 W N -2.399 118.788 121.300 -0.189 0.000 2.704 20 W HA 0.001 4.663 4.660 0.003 0.000 0.266 20 W C 1.437 177.940 176.519 -0.028 0.000 1.266 20 W CA -0.073 57.016 57.345 -0.428 0.000 1.377 20 W CB 0.157 29.157 29.460 -0.767 0.000 1.082 20 W HN 0.014 nan 8.180 nan 0.000 0.608 21 Y N -0.507 120.037 120.300 0.408 0.000 2.557 21 Y HA 0.106 4.657 4.550 0.002 0.000 0.247 21 Y C 2.223 178.236 175.900 0.187 0.000 1.164 21 Y CA 0.315 58.525 58.100 0.183 0.000 1.218 21 Y CB -0.244 38.012 38.460 -0.340 0.000 1.210 21 Y HN -0.122 nan 8.280 nan 0.000 0.529 22 S N 0.019 115.954 115.700 0.392 0.000 2.470 22 S HA 0.260 4.732 4.470 0.002 0.000 0.225 22 S C 1.180 175.711 174.600 -0.116 0.000 1.006 22 S CA 0.470 58.784 58.200 0.190 0.000 0.934 22 S CB 0.153 63.504 63.200 0.251 0.000 0.778 22 S HN 0.163 nan 8.310 nan 0.000 0.517 23 A N 0.154 122.640 122.820 -0.557 0.000 3.453 23 A HA 0.573 4.895 4.320 0.002 0.000 0.262 23 A C -1.048 175.807 177.584 -1.215 0.000 1.026 23 A CA -0.506 50.951 52.037 -0.967 0.000 0.938 23 A CB -0.076 18.172 19.000 -1.253 0.000 1.246 23 A HN 0.506 nan 8.150 nan 0.000 0.546 24 Y N 0.718 120.609 120.300 -0.681 0.000 2.350 24 Y HA 0.521 5.071 4.550 0.001 0.000 0.338 24 Y C 0.853 176.616 175.900 -0.227 0.000 0.961 24 Y CA 0.577 58.431 58.100 -0.410 0.000 1.100 24 Y CB 1.392 39.817 38.460 -0.059 0.000 1.179 24 Y HN 1.353 nan 8.280 nan 0.000 0.454 25 G N 2.778 111.300 108.800 -0.463 0.000 2.575 25 G HA2 -0.323 3.638 3.960 0.002 0.000 0.267 25 G HA3 -0.323 3.638 3.960 0.002 0.000 0.267 25 G C 0.731 175.486 174.900 -0.242 0.000 1.264 25 G CA -0.022 44.780 45.100 -0.497 0.000 0.935 25 G HN 0.876 nan 8.290 nan 0.000 0.568 26 c N -1.289 117.190 118.600 -0.203 0.000 2.533 26 c HA 0.379 4.950 4.570 0.002 0.000 0.272 26 c C 2.013 175.876 174.090 -0.378 0.000 1.371 26 c CA 1.487 57.685 56.329 -0.219 0.000 1.758 26 c CB -1.094 41.284 42.510 -0.220 0.000 1.972 26 c HN 0.495 nan 8.230 nan 0.000 0.522 27 Y N -1.385 118.934 120.300 0.033 0.000 2.452 27 Y HA 0.255 4.806 4.550 0.002 0.000 0.262 27 Y C 1.445 177.422 175.900 0.127 0.000 1.089 27 Y CA -0.382 57.783 58.100 0.109 0.000 1.262 27 Y CB -0.227 38.347 38.460 0.190 0.000 1.236 27 Y HN 0.101 nan 8.280 nan 0.000 0.512 28 c N 1.817 120.566 118.600 0.248 0.000 2.576 28 c HA 0.618 5.189 4.570 0.002 0.000 0.401 28 c C 1.303 175.448 174.090 0.092 0.000 1.314 28 c CA 0.506 56.978 56.329 0.238 0.000 1.855 28 c CB -0.548 42.142 42.510 0.301 0.000 2.537 28 c HN 0.873 nan 8.230 nan 0.000 0.578 29 G N 2.859 111.752 108.800 0.155 0.000 2.594 29 G HA2 -0.079 3.883 3.960 0.002 0.000 0.217 29 G HA3 -0.079 3.883 3.960 0.002 0.000 0.217 29 G C -0.835 174.219 174.900 0.258 0.000 1.163 29 G CA -0.069 45.112 45.100 0.135 0.000 1.074 29 G HN 0.917 nan 8.290 nan 0.000 0.589 30 W N 1.028 122.358 121.300 0.050 0.000 2.512 30 W HA 0.604 5.266 4.660 0.003 0.000 0.335 30 W C 0.817 177.357 176.519 0.034 0.000 1.088 30 W CA -0.989 56.392 57.345 0.059 0.000 1.236 30 W CB 0.171 29.659 29.460 0.047 0.000 1.307 30 W HN 2.454 nan 8.180 nan 0.000 0.567 31 G N 1.603 110.560 108.800 0.262 0.000 2.342 31 G HA2 0.080 4.041 3.960 0.002 0.000 0.267 31 G HA3 0.080 4.041 3.960 0.002 0.000 0.267 31 G C 0.167 175.064 174.900 -0.004 0.000 0.922 31 G CA -0.018 45.169 45.100 0.144 0.000 1.342 31 G HN 1.046 nan 8.290 nan 0.000 0.430 32 G N 0.464 109.260 108.800 -0.006 0.000 2.420 32 G HA2 0.804 4.765 3.960 0.002 0.000 0.284 32 G HA3 0.804 4.765 3.960 0.002 0.000 0.284 32 G C -0.041 174.651 174.900 -0.347 0.000 1.177 32 G CA 0.351 45.230 45.100 -0.369 0.000 0.841 32 G HN 1.488 nan 8.290 nan 0.000 0.527 33 Q N -0.016 119.385 119.800 -0.667 0.000 2.738 33 Q HA 0.629 4.971 4.340 0.002 0.000 0.301 33 Q C 0.211 176.092 176.000 -0.199 0.000 0.901 33 Q CA -0.550 55.134 55.803 -0.198 0.000 0.756 33 Q CB 0.848 29.544 28.738 -0.069 0.000 1.463 33 Q HN 2.103 nan 8.270 nan 0.000 0.432 34 G N 0.756 109.575 108.800 0.031 0.000 2.562 34 G HA2 -0.243 3.718 3.960 0.002 0.000 0.250 34 G HA3 -0.243 3.718 3.960 0.002 0.000 0.250 34 G C -1.066 173.922 174.900 0.147 0.000 1.269 34 G CA -0.070 45.060 45.100 0.051 0.000 0.919 34 G HN 0.742 nan 8.290 nan 0.000 0.574 35 R N 0.976 121.525 120.500 0.081 0.000 2.589 35 R HA 0.565 4.906 4.340 0.002 0.000 0.293 35 R C -2.533 173.799 176.300 0.053 0.000 0.963 35 R CA -1.676 54.440 56.100 0.027 0.000 0.905 35 R CB 1.869 32.143 30.300 -0.044 0.000 1.144 35 R HN 0.442 nan 8.270 nan 0.000 0.459 36 P HA 0.020 nan 4.420 nan 0.000 0.268 36 P C -0.300 176.932 177.300 -0.114 0.000 1.204 36 P CA -0.204 62.905 63.100 0.015 0.000 0.768 36 P CB 0.786 32.459 31.700 -0.046 0.000 0.842 37 K N 1.299 121.552 120.400 -0.244 0.000 2.305 37 K HA 0.041 4.362 4.320 0.002 0.000 0.199 37 K C 0.596 176.981 176.600 -0.358 0.000 1.047 37 K CA 1.051 57.107 56.287 -0.386 0.000 0.976 37 K CB -0.058 32.008 32.500 -0.723 0.000 0.765 37 K HN 0.669 nan 8.250 nan 0.000 0.474 38 D N -2.436 117.790 120.400 -0.291 0.000 2.838 38 D HA 0.217 4.858 4.640 0.002 0.000 0.334 38 D C 0.580 176.871 176.300 -0.015 0.000 1.315 38 D CA -0.204 53.719 54.000 -0.128 0.000 0.917 38 D CB 0.155 40.888 40.800 -0.111 0.000 1.435 38 D HN -0.180 nan 8.370 nan 0.000 0.517 39 A N -0.222 122.625 122.820 0.044 0.000 1.877 39 A HA -0.071 4.251 4.320 0.002 0.000 0.216 39 A C 1.974 179.638 177.584 0.132 0.000 1.186 39 A CA 2.642 54.726 52.037 0.079 0.000 0.620 39 A CB -1.384 17.665 19.000 0.082 0.000 0.822 39 A HN 0.612 nan 8.150 nan 0.000 0.443 40 T N -0.145 114.510 114.554 0.169 0.000 2.684 40 T HA -0.163 4.189 4.350 0.002 0.000 0.267 40 T C 1.717 176.588 174.700 0.284 0.000 1.036 40 T CA 1.677 63.923 62.100 0.243 0.000 1.148 40 T CB -0.480 68.437 68.868 0.082 0.000 0.863 40 T HN 0.528 nan 8.240 nan 0.000 0.436 41 D N 0.589 121.133 120.400 0.241 0.000 2.133 41 D HA -0.112 4.529 4.640 0.002 0.000 0.195 41 D C 2.301 178.734 176.300 0.222 0.000 0.997 41 D CA 1.096 55.236 54.000 0.234 0.000 0.840 41 D CB -0.178 40.654 40.800 0.053 0.000 0.947 41 D HN 0.227 nan 8.370 nan 0.000 0.452 42 R N -0.668 119.919 120.500 0.145 0.000 2.096 42 R HA -0.084 4.258 4.340 0.002 0.000 0.235 42 R C 2.428 178.830 176.300 0.171 0.000 1.127 42 R CA 1.353 57.534 56.100 0.135 0.000 0.968 42 R CB -0.405 29.940 30.300 0.076 0.000 0.861 42 R HN 0.259 nan 8.270 nan 0.000 0.440 43 c N -0.624 118.074 118.600 0.164 0.000 2.413 43 c HA -0.180 4.391 4.570 0.002 0.000 0.276 43 c C 2.812 176.959 174.090 0.096 0.000 1.236 43 c CA 0.650 57.024 56.329 0.076 0.000 1.735 43 c CB -1.040 41.499 42.510 0.049 0.000 2.031 43 c HN 0.675 nan 8.230 nan 0.000 0.474 44 c N 0.044 118.798 118.600 0.255 0.000 2.440 44 c HA -0.103 4.468 4.570 0.002 0.000 0.278 44 c C 2.430 176.633 174.090 0.188 0.000 1.295 44 c CA 0.826 57.323 56.329 0.281 0.000 1.738 44 c CB -1.729 41.021 42.510 0.401 0.000 1.987 44 c HN 0.683 nan 8.230 nan 0.000 0.492 45 F N 1.911 121.814 119.950 -0.078 0.000 2.134 45 F HA -0.124 4.404 4.527 0.003 0.000 0.299 45 F C 2.139 177.807 175.800 -0.219 0.000 1.097 45 F CA 1.649 59.396 58.000 -0.422 0.000 1.264 45 F CB -0.516 38.087 39.000 -0.662 0.000 1.001 45 F HN 0.039 nan 8.300 nan 0.000 0.479 46 V N 0.356 120.114 119.914 -0.260 0.000 2.667 46 V HA -0.249 3.872 4.120 0.002 0.000 0.252 46 V C 2.526 178.463 176.094 -0.262 0.000 1.065 46 V CA 1.994 64.099 62.300 -0.325 0.000 1.083 46 V CB -1.010 30.750 31.823 -0.105 0.000 0.692 46 V HN 0.544 nan 8.190 nan 0.000 0.468 47 H N 0.022 118.929 119.070 -0.272 0.000 2.363 47 H HA -0.169 4.388 4.556 0.002 0.000 0.301 47 H C 2.172 177.293 175.328 -0.346 0.000 1.074 47 H CA 2.030 57.890 56.048 -0.314 0.000 1.354 47 H CB 0.156 29.745 29.762 -0.288 0.000 1.397 47 H HN 0.508 nan 8.280 nan 0.000 0.516 48 D N -0.187 120.089 120.400 -0.207 0.000 2.117 48 D HA -0.128 4.513 4.640 0.002 0.000 0.197 48 D C 2.411 178.576 176.300 -0.225 0.000 0.987 48 D CA 1.411 55.307 54.000 -0.173 0.000 0.829 48 D CB -0.236 40.553 40.800 -0.019 0.000 0.961 48 D HN 0.318 nan 8.370 nan 0.000 0.460 49 c N -0.564 117.814 118.600 -0.370 0.000 2.446 49 c HA -0.070 4.501 4.570 0.002 0.000 0.277 49 c C 3.042 177.008 174.090 -0.206 0.000 1.275 49 c CA 0.223 56.357 56.329 -0.325 0.000 1.727 49 c CB -1.134 41.082 42.510 -0.489 0.000 2.010 49 c HN 0.590 nan 8.230 nan 0.000 0.486 50 c N 0.053 118.514 118.600 -0.231 0.000 2.388 50 c HA -0.190 4.381 4.570 0.002 0.000 0.277 50 c C 2.591 176.644 174.090 -0.061 0.000 1.210 50 c CA 1.288 57.519 56.329 -0.164 0.000 1.743 50 c CB -1.509 40.869 42.510 -0.220 0.000 2.047 50 c HN 0.655 nan 8.230 nan 0.000 0.458 51 Y N 1.134 121.240 120.300 -0.323 0.000 2.207 51 Y HA -0.042 4.509 4.550 0.003 0.000 0.287 51 Y C 2.672 178.483 175.900 -0.148 0.000 1.156 51 Y CA 1.522 59.473 58.100 -0.249 0.000 1.182 51 Y CB -1.436 36.872 38.460 -0.254 0.000 0.979 51 Y HN 0.457 nan 8.280 nan 0.000 0.521 52 G N -0.801 108.014 108.800 0.024 0.000 2.471 52 G HA2 -0.213 3.749 3.960 0.002 0.000 0.219 52 G HA3 -0.213 3.749 3.960 0.002 0.000 0.219 52 G C 1.679 176.560 174.900 -0.032 0.000 1.125 52 G CA 0.559 45.654 45.100 -0.007 0.000 0.775 52 G HN 0.338 nan 8.290 nan 0.000 0.548 53 K N 0.053 120.423 120.400 -0.049 0.000 2.379 53 K HA 0.140 4.461 4.320 0.002 0.000 0.194 53 K C 0.786 177.350 176.600 -0.060 0.000 1.031 53 K CA -0.090 56.164 56.287 -0.055 0.000 1.037 53 K CB 0.692 33.153 32.500 -0.065 0.000 0.824 53 K HN 0.287 nan 8.250 nan 0.000 0.516 54 V N 0.499 120.368 119.914 -0.075 0.000 2.397 54 V HA 0.160 4.282 4.120 0.002 0.000 0.262 54 V C -0.207 175.842 176.094 -0.075 0.000 1.047 54 V CA -0.255 61.988 62.300 -0.095 0.000 1.003 54 V CB 0.722 32.451 31.823 -0.157 0.000 1.037 54 V HN -0.036 nan 8.190 nan 0.000 0.480 55 T N 4.149 118.668 114.554 -0.059 0.000 2.779 55 T HA 0.679 5.030 4.350 0.002 0.000 0.280 55 T C 0.961 175.636 174.700 -0.042 0.000 0.987 55 T CA 0.705 62.779 62.100 -0.044 0.000 0.966 55 T CB 0.790 69.638 68.868 -0.033 0.000 0.933 55 T HN 2.192 nan 8.240 nan 0.000 0.442 56 G N 2.663 111.440 108.800 -0.037 0.000 2.184 56 G HA2 -0.136 3.825 3.960 0.002 0.000 0.206 56 G HA3 -0.136 3.825 3.960 0.002 0.000 0.206 56 G C 0.403 175.284 174.900 -0.032 0.000 0.995 56 G CA 0.101 45.183 45.100 -0.031 0.000 0.651 56 G HN 1.766 nan 8.290 nan 0.000 0.511 57 c N -1.643 116.930 118.600 -0.045 0.000 3.295 57 c HA 0.816 5.387 4.570 0.002 0.000 0.341 57 c C -0.564 173.484 174.090 -0.069 0.000 1.418 57 c CA -0.992 55.310 56.329 -0.046 0.000 1.240 57 c CB 1.390 43.878 42.510 -0.038 0.000 1.562 57 c HN 0.579 nan 8.230 nan 0.000 0.457 58 N N 1.724 120.385 118.700 -0.064 0.000 2.501 58 N HA 0.504 5.245 4.740 0.002 0.000 0.245 58 N C -1.223 174.205 175.510 -0.136 0.000 0.974 58 N CA -2.344 50.656 53.050 -0.083 0.000 0.941 58 N CB 1.343 39.807 38.487 -0.038 0.000 1.122 58 N HN 0.549 nan 8.380 nan 0.000 0.507 59 P HA -0.173 nan 4.420 nan 0.000 0.218 59 P C 0.858 177.938 177.300 -0.367 0.000 1.148 59 P CA 1.258 64.016 63.100 -0.569 0.000 0.822 59 P CB 0.544 31.467 31.700 -1.295 0.000 0.784 60 K N -1.799 118.508 120.400 -0.155 0.000 2.167 60 K HA 0.040 4.362 4.320 0.002 0.000 0.203 60 K C 2.041 178.701 176.600 0.100 0.000 1.052 60 K CA 0.955 57.288 56.287 0.077 0.000 0.956 60 K CB -0.140 32.434 32.500 0.124 0.000 0.735 60 K HN -0.068 nan 8.250 nan 0.000 0.451 61 M N 0.446 120.075 119.600 0.049 0.000 2.800 61 M HA 0.096 4.577 4.480 0.002 0.000 0.257 61 M C -0.522 175.806 176.300 0.046 0.000 1.309 61 M CA 0.361 55.698 55.300 0.063 0.000 1.202 61 M CB 0.584 33.210 32.600 0.043 0.000 1.273 61 M HN -0.099 nan 8.290 nan 0.000 0.528 62 D N 1.293 121.707 120.400 0.024 0.000 2.449 62 D HA 0.088 4.729 4.640 0.002 0.000 0.236 62 D C -0.218 176.099 176.300 0.029 0.000 1.149 62 D CA 0.613 54.629 54.000 0.026 0.000 0.878 62 D CB 0.593 41.408 40.800 0.024 0.000 1.198 62 D HN 0.200 nan 8.370 nan 0.000 0.446 63 I N 2.435 123.007 120.570 0.002 0.000 2.331 63 I HA 0.167 4.338 4.170 0.002 0.000 0.292 63 I C -0.109 176.018 176.117 0.016 0.000 0.998 63 I CA -0.855 60.406 61.300 -0.066 0.000 1.267 63 I CB 0.408 38.371 38.000 -0.062 0.000 1.386 63 I HN 0.278 nan 8.210 nan 0.000 0.476 64 Y N 2.770 123.129 120.300 0.099 0.000 2.602 64 Y HA 0.673 5.224 4.550 0.002 0.000 0.330 64 Y C -0.052 175.928 175.900 0.134 0.000 1.114 64 Y CA -1.422 56.735 58.100 0.096 0.000 1.182 64 Y CB 0.293 38.808 38.460 0.091 0.000 1.305 64 Y HN 0.317 nan 8.280 nan 0.000 0.502 65 T N 2.705 117.473 114.554 0.358 0.000 2.795 65 T HA 0.503 4.855 4.350 0.002 0.000 0.282 65 T C -1.402 173.495 174.700 0.328 0.000 0.980 65 T CA -0.457 61.774 62.100 0.218 0.000 1.012 65 T CB 0.033 68.958 68.868 0.096 0.000 0.936 65 T HN 0.705 nan 8.240 nan 0.000 0.457 66 Y N 0.075 120.478 120.300 0.171 0.000 2.609 66 Y HA 0.758 5.309 4.550 0.003 0.000 0.336 66 Y C -0.707 175.251 175.900 0.095 0.000 1.129 66 Y CA -1.358 56.829 58.100 0.146 0.000 1.040 66 Y CB 1.032 39.626 38.460 0.223 0.000 1.310 66 Y HN 0.682 nan 8.280 nan 0.000 0.460 67 S N 0.804 116.589 115.700 0.141 0.000 2.618 67 S HA 0.845 5.316 4.470 0.002 0.000 0.277 67 S C -1.942 172.775 174.600 0.196 0.000 1.138 67 S CA -0.816 57.421 58.200 0.061 0.000 0.844 67 S CB 1.623 64.828 63.200 0.008 0.000 1.127 67 S HN 0.871 nan 8.310 nan 0.000 0.474 68 V N 1.928 121.923 119.914 0.136 0.000 2.384 68 V HA 0.566 4.688 4.120 0.002 0.000 0.287 68 V C -0.963 175.175 176.094 0.073 0.000 1.020 68 V CA -0.380 61.996 62.300 0.126 0.000 0.850 68 V CB 1.100 33.003 31.823 0.134 0.000 0.987 68 V HN 1.003 nan 8.190 nan 0.000 0.436 69 D N 4.467 124.905 120.400 0.063 0.000 2.481 69 D HA 0.311 4.952 4.640 0.002 0.000 0.246 69 D C 0.487 176.809 176.300 0.036 0.000 1.109 69 D CA -0.361 53.664 54.000 0.042 0.000 0.845 69 D CB 0.819 41.640 40.800 0.036 0.000 1.160 69 D HN 0.507 nan 8.370 nan 0.000 0.534 70 N N 3.663 122.380 118.700 0.029 0.000 2.708 70 N HA -0.243 4.498 4.740 0.002 0.000 0.249 70 N C 0.950 176.476 175.510 0.026 0.000 1.097 70 N CA 2.273 55.337 53.050 0.024 0.000 0.710 70 N CB -1.148 37.350 38.487 0.019 0.000 1.032 70 N HN 1.000 nan 8.380 nan 0.000 0.551 71 G N -2.077 106.743 108.800 0.034 0.000 2.199 71 G HA2 -0.327 3.634 3.960 0.002 0.000 0.254 71 G HA3 -0.327 3.634 3.960 0.002 0.000 0.254 71 G C -0.025 174.898 174.900 0.038 0.000 0.982 71 G CA 0.284 45.405 45.100 0.035 0.000 0.632 71 G HN 0.714 nan 8.290 nan 0.000 0.529 72 N N 0.040 118.763 118.700 0.039 0.000 2.473 72 N HA 0.606 5.347 4.740 0.002 0.000 0.291 72 N C 0.073 175.620 175.510 0.061 0.000 1.083 72 N CA -0.629 52.444 53.050 0.038 0.000 0.951 72 N CB 1.302 39.806 38.487 0.028 0.000 1.164 72 N HN 0.256 nan 8.380 nan 0.000 0.480 73 I N 1.959 122.565 120.570 0.060 0.000 2.416 73 I HA 0.124 4.295 4.170 0.002 0.000 0.288 73 I C -0.367 175.800 176.117 0.083 0.000 1.051 73 I CA -0.507 60.850 61.300 0.095 0.000 1.375 73 I CB 0.539 38.566 38.000 0.045 0.000 1.407 73 I HN 0.120 nan 8.210 nan 0.000 0.516 74 V N 5.832 125.821 119.914 0.125 0.000 2.435 74 V HA 0.245 4.366 4.120 0.002 0.000 0.290 74 V C -0.193 175.984 176.094 0.137 0.000 1.030 74 V CA -0.649 61.708 62.300 0.095 0.000 0.881 74 V CB 1.530 33.400 31.823 0.077 0.000 0.983 74 V HN 0.795 nan 8.190 nan 0.000 0.445 75 c N 4.920 123.568 118.600 0.080 0.000 2.246 75 c HA 0.746 5.318 4.570 0.002 0.000 0.329 75 c C 1.176 175.301 174.090 0.059 0.000 1.221 75 c CA -0.141 56.230 56.329 0.070 0.000 1.697 75 c CB -0.557 41.938 42.510 -0.025 0.000 2.312 75 c HN 1.112 nan 8.230 nan 0.000 0.509 76 G N 1.733 110.587 108.800 0.090 0.000 3.008 76 G HA2 0.816 4.777 3.960 0.002 0.000 0.181 76 G HA3 0.816 4.777 3.960 0.002 0.000 0.181 76 G C 0.086 175.018 174.900 0.054 0.000 1.309 76 G CA 0.188 45.323 45.100 0.059 0.000 1.009 76 G HN 1.493 nan 8.290 nan 0.000 0.584 77 G N -2.326 106.498 108.800 0.041 0.000 2.795 77 G HA2 0.188 4.149 3.960 0.002 0.000 0.664 77 G HA3 0.188 4.149 3.960 0.002 0.000 0.664 77 G C 0.744 175.657 174.900 0.021 0.000 1.381 77 G CA 0.823 45.944 45.100 0.035 0.000 0.853 77 G HN 1.767 nan 8.290 nan 0.000 0.545 78 T N -2.468 112.096 114.554 0.017 0.000 2.990 78 T HA 0.228 4.579 4.350 0.002 0.000 0.250 78 T C 0.870 175.574 174.700 0.007 0.000 1.041 78 T CA 0.835 62.940 62.100 0.009 0.000 1.010 78 T CB 0.187 69.058 68.868 0.005 0.000 1.003 78 T HN 0.750 nan 8.240 nan 0.000 0.499 79 N N 2.969 121.676 118.700 0.011 0.000 2.406 79 N HA 0.210 4.951 4.740 0.002 0.000 0.251 79 N C -2.004 173.507 175.510 0.001 0.000 1.069 79 N CA -1.840 51.214 53.050 0.007 0.000 0.947 79 N CB 1.887 40.383 38.487 0.014 0.000 1.111 79 N HN 0.020 nan 8.380 nan 0.000 0.497 80 P HA -0.057 nan 4.420 nan 0.000 0.217 80 P C 1.544 178.827 177.300 -0.028 0.000 1.150 80 P CA 0.569 63.657 63.100 -0.019 0.000 0.832 80 P CB 0.240 31.928 31.700 -0.019 0.000 0.787 81 c N -0.095 118.490 118.600 -0.025 0.000 2.453 81 c HA -0.048 4.524 4.570 0.002 0.000 0.277 81 c C 2.483 176.551 174.090 -0.036 0.000 1.262 81 c CA 1.045 57.352 56.329 -0.036 0.000 1.718 81 c CB -1.482 41.009 42.510 -0.032 0.000 2.031 81 c HN 0.141 nan 8.230 nan 0.000 0.480 82 K N 0.379 120.777 120.400 -0.004 0.000 2.097 82 K HA -0.172 4.150 4.320 0.002 0.000 0.206 82 K C 2.266 178.864 176.600 -0.004 0.000 1.049 82 K CA 1.415 57.725 56.287 0.039 0.000 0.933 82 K CB -0.218 32.336 32.500 0.090 0.000 0.717 82 K HN 0.479 nan 8.250 nan 0.000 0.442 83 K N 1.073 121.458 120.400 -0.026 0.000 2.097 83 K HA -0.189 4.132 4.320 0.002 0.000 0.206 83 K C 2.142 178.665 176.600 -0.128 0.000 1.049 83 K CA 1.390 57.638 56.287 -0.065 0.000 0.933 83 K CB 0.110 32.587 32.500 -0.038 0.000 0.717 83 K HN 0.183 nan 8.250 nan 0.000 0.442 84 Q N 0.313 120.049 119.800 -0.107 0.000 2.061 84 Q HA -0.186 4.156 4.340 0.002 0.000 0.204 84 Q C 2.139 178.033 176.000 -0.177 0.000 0.984 84 Q CA 1.832 57.562 55.803 -0.122 0.000 0.846 84 Q CB -0.194 28.483 28.738 -0.102 0.000 0.902 84 Q HN 0.378 nan 8.270 nan 0.000 0.421 85 I N 0.026 120.478 120.570 -0.197 0.000 2.163 85 I HA -0.362 3.810 4.170 0.002 0.000 0.243 85 I C 2.779 178.619 176.117 -0.460 0.000 1.085 85 I CA 0.829 61.980 61.300 -0.248 0.000 1.347 85 I CB -0.618 37.316 38.000 -0.110 0.000 1.044 85 I HN 0.371 nan 8.210 nan 0.000 0.408 86 c N 1.418 119.544 118.600 -0.790 0.000 2.413 86 c HA -0.190 4.381 4.570 0.002 0.000 0.276 86 c C 2.744 176.543 174.090 -0.484 0.000 1.248 86 c CA 1.540 57.210 56.329 -1.098 0.000 1.742 86 c CB -1.031 41.033 42.510 -0.744 0.000 2.017 86 c HN 0.481 nan 8.230 nan 0.000 0.481 87 E N -0.815 119.200 120.200 -0.309 0.000 2.106 87 E HA -0.180 4.171 4.350 0.002 0.000 0.192 87 E C 2.253 178.751 176.600 -0.169 0.000 0.984 87 E CA 1.655 57.942 56.400 -0.188 0.000 0.806 87 E CB -0.169 29.447 29.700 -0.140 0.000 0.750 87 E HN 0.753 nan 8.360 nan 0.000 0.458 88 c N 0.983 119.480 118.600 -0.172 0.000 2.453 88 c HA -0.093 4.478 4.570 0.002 0.000 0.277 88 c C 2.242 176.256 174.090 -0.126 0.000 1.262 88 c CA 0.467 56.711 56.329 -0.141 0.000 1.718 88 c CB -0.674 41.779 42.510 -0.095 0.000 2.031 88 c HN 0.434 nan 8.230 nan 0.000 0.480 89 D N 0.254 120.549 120.400 -0.176 0.000 2.097 89 D HA -0.133 4.508 4.640 0.002 0.000 0.195 89 D C 2.342 178.577 176.300 -0.108 0.000 0.989 89 D CA 1.053 54.874 54.000 -0.297 0.000 0.827 89 D CB -0.479 40.200 40.800 -0.202 0.000 0.966 89 D HN 0.442 nan 8.370 nan 0.000 0.456 90 R N 0.454 120.880 120.500 -0.123 0.000 2.081 90 R HA -0.068 4.274 4.340 0.002 0.000 0.235 90 R C 2.024 178.264 176.300 -0.100 0.000 1.131 90 R CA 1.403 57.448 56.100 -0.091 0.000 0.960 90 R CB -0.164 30.072 30.300 -0.106 0.000 0.856 90 R HN 0.119 nan 8.270 nan 0.000 0.436 91 A N 0.575 123.325 122.820 -0.117 0.000 1.972 91 A HA -0.075 4.247 4.320 0.002 0.000 0.219 91 A C 2.275 179.748 177.584 -0.185 0.000 1.169 91 A CA 1.618 53.580 52.037 -0.124 0.000 0.635 91 A CB -0.559 18.375 19.000 -0.111 0.000 0.810 91 A HN 0.546 nan 8.150 nan 0.000 0.446 92 A N -0.375 122.315 122.820 -0.217 0.000 1.930 92 A HA 0.322 4.644 4.320 0.002 0.000 0.215 92 A C 2.462 179.568 177.584 -0.797 0.000 1.176 92 A CA 1.586 53.335 52.037 -0.480 0.000 0.632 92 A CB -0.869 17.900 19.000 -0.384 0.000 0.819 92 A HN 0.930 nan 8.150 nan 0.000 0.445 93 A N 0.295 122.906 122.820 -0.349 0.000 1.877 93 A HA -0.070 4.251 4.320 0.002 0.000 0.216 93 A C 2.006 179.483 177.584 -0.180 0.000 1.186 93 A CA 1.615 53.518 52.037 -0.223 0.000 0.620 93 A CB -0.513 18.477 19.000 -0.017 0.000 0.822 93 A HN 0.380 nan 8.150 nan 0.000 0.443 94 I N -0.302 120.182 120.570 -0.144 0.000 2.163 94 I HA -0.263 3.908 4.170 0.002 0.000 0.243 94 I C 2.806 178.865 176.117 -0.096 0.000 1.085 94 I CA 1.363 62.609 61.300 -0.089 0.000 1.347 94 I CB -1.618 36.337 38.000 -0.075 0.000 1.044 94 I HN 0.560 nan 8.210 nan 0.000 0.408 95 c N 1.085 119.582 118.600 -0.172 0.000 2.429 95 c HA -0.229 4.342 4.570 0.002 0.000 0.277 95 c C 2.899 176.973 174.090 -0.027 0.000 1.262 95 c CA 0.457 56.707 56.329 -0.131 0.000 1.733 95 c CB -1.223 41.178 42.510 -0.181 0.000 2.010 95 c HN 0.377 nan 8.230 nan 0.000 0.483 96 F N 1.619 121.512 119.950 -0.095 0.000 2.043 96 F HA -0.097 4.431 4.527 0.002 0.000 0.297 96 F C 2.546 178.312 175.800 -0.057 0.000 1.121 96 F CA 2.070 59.987 58.000 -0.138 0.000 1.199 96 F CB -1.602 37.126 39.000 -0.454 0.000 0.968 96 F HN 0.162 nan 8.300 nan 0.000 0.478 97 R N 0.958 121.530 120.500 0.119 0.000 2.103 97 R HA -0.176 4.165 4.340 0.002 0.000 0.242 97 R C 1.666 177.997 176.300 0.052 0.000 1.142 97 R CA 1.974 58.109 56.100 0.059 0.000 0.960 97 R CB -1.061 29.252 30.300 0.022 0.000 0.858 97 R HN 0.176 nan 8.270 nan 0.000 0.439 98 D N -0.245 120.183 120.400 0.047 0.000 2.218 98 D HA -0.092 4.549 4.640 0.002 0.000 0.204 98 D C 0.448 176.786 176.300 0.063 0.000 0.976 98 D CA 1.030 55.054 54.000 0.040 0.000 0.853 98 D CB -0.094 40.722 40.800 0.026 0.000 0.939 98 D HN 0.330 nan 8.370 nan 0.000 0.481 99 N N -0.020 118.741 118.700 0.101 0.000 2.234 99 N HA 0.122 4.863 4.740 0.002 0.000 0.227 99 N C 1.575 177.168 175.510 0.139 0.000 1.151 99 N CA -0.089 53.035 53.050 0.123 0.000 0.865 99 N CB 0.923 39.501 38.487 0.151 0.000 1.066 99 N HN 0.189 nan 8.380 nan 0.000 0.515 100 L N 1.147 122.432 121.223 0.103 0.000 2.129 100 L HA -0.206 4.136 4.340 0.002 0.000 0.212 100 L C 2.303 179.225 176.870 0.087 0.000 1.087 100 L CA 1.473 56.354 54.840 0.068 0.000 0.757 100 L CB -0.280 41.773 42.059 -0.010 0.000 0.896 100 L HN 0.241 nan 8.230 nan 0.000 0.434 101 K N -0.460 119.984 120.400 0.074 0.000 2.504 101 K HA -0.067 4.254 4.320 0.002 0.000 0.195 101 K C 1.350 178.005 176.600 0.092 0.000 1.036 101 K CA 1.463 57.789 56.287 0.065 0.000 0.984 101 K CB -0.220 32.306 32.500 0.045 0.000 0.788 101 K HN 0.350 nan 8.250 nan 0.000 0.488 102 T N -3.689 110.942 114.554 0.128 0.000 3.003 102 T HA 0.043 4.395 4.350 0.002 0.000 0.261 102 T C 0.109 174.925 174.700 0.193 0.000 1.003 102 T CA -0.673 61.511 62.100 0.140 0.000 0.917 102 T CB -0.441 68.498 68.868 0.119 0.000 1.084 102 T HN 0.251 nan 8.240 nan 0.000 0.522 103 Y N 3.338 123.693 120.300 0.092 0.000 2.805 103 Y HA 0.283 4.834 4.550 0.002 0.000 0.331 103 Y C -0.286 175.735 175.900 0.201 0.000 1.241 103 Y CA -0.080 58.086 58.100 0.111 0.000 1.546 103 Y CB 0.274 38.701 38.460 -0.055 0.000 1.248 103 Y HN 0.155 nan 8.280 nan 0.000 0.559 104 D N 3.996 124.344 120.400 -0.087 0.000 2.375 104 D HA 0.127 4.768 4.640 0.002 0.000 0.259 104 D C 0.438 176.719 176.300 -0.032 0.000 1.235 104 D CA 0.098 54.110 54.000 0.020 0.000 0.924 104 D CB 0.575 41.440 40.800 0.107 0.000 1.143 104 D HN 0.546 nan 8.370 nan 0.000 0.529 105 S N 2.694 118.395 115.700 0.002 0.000 2.406 105 S HA -0.149 4.323 4.470 0.002 0.000 0.228 105 S C 1.694 176.368 174.600 0.124 0.000 1.020 105 S CA 0.498 58.807 58.200 0.182 0.000 0.965 105 S CB 0.063 63.502 63.200 0.399 0.000 0.798 105 S HN 0.169 nan 8.310 nan 0.000 0.488 106 K N 1.792 122.222 120.400 0.050 0.000 2.032 106 K HA -0.065 4.256 4.320 0.002 0.000 0.209 106 K C 2.635 179.191 176.600 -0.074 0.000 1.048 106 K CA 2.140 58.428 56.287 0.001 0.000 0.927 106 K CB -1.320 31.173 32.500 -0.011 0.000 0.712 106 K HN 0.777 nan 8.250 nan 0.000 0.441 107 T N -2.939 111.490 114.554 -0.208 0.000 3.010 107 T HA -0.010 4.341 4.350 0.002 0.000 0.252 107 T C 1.612 176.048 174.700 -0.440 0.000 1.047 107 T CA 0.570 62.414 62.100 -0.426 0.000 1.140 107 T CB -0.273 68.112 68.868 -0.805 0.000 0.885 107 T HN 0.067 nan 8.240 nan 0.000 0.464 108 Y N -1.205 118.943 120.300 -0.252 0.000 2.481 108 Y HA 0.469 5.020 4.550 0.001 0.000 0.258 108 Y C 0.436 176.004 175.900 -0.555 0.000 1.103 108 Y CA -2.177 55.549 58.100 -0.624 0.000 1.287 108 Y CB -0.098 37.573 38.460 -1.314 0.000 1.108 108 Y HN 0.189 nan 8.280 nan 0.000 0.529 109 W N 2.680 123.855 121.300 -0.209 0.000 2.253 109 W HA 0.265 4.925 4.660 0.001 0.000 0.322 109 W C 0.701 177.202 176.519 -0.031 0.000 1.342 109 W CA -0.147 57.169 57.345 -0.048 0.000 1.218 109 W CB 0.460 29.962 29.460 0.070 0.000 1.205 109 W HN -0.111 nan 8.180 nan 0.000 0.551 110 K N 3.740 123.962 120.400 -0.297 0.000 3.167 110 K HA -0.310 4.011 4.320 0.002 0.000 0.272 110 K C -0.491 176.042 176.600 -0.112 0.000 1.137 110 K CA 0.413 56.579 56.287 -0.202 0.000 0.800 110 K CB -1.920 30.571 32.500 -0.015 0.000 1.253 110 K HN 0.601 nan 8.250 nan 0.000 0.497 111 Y N 2.379 122.526 120.300 -0.254 0.000 2.578 111 Y HA 0.082 4.633 4.550 0.002 0.000 0.339 111 Y C -1.567 174.229 175.900 -0.175 0.000 1.231 111 Y CA -1.186 56.804 58.100 -0.183 0.000 1.461 111 Y CB 0.500 38.867 38.460 -0.155 0.000 1.323 111 Y HN 0.036 nan 8.280 nan 0.000 0.590 112 P HA 0.094 nan 4.420 nan 0.000 0.280 112 P C -0.514 176.561 177.300 -0.374 0.000 1.386 112 P CA -0.208 62.611 63.100 -0.470 0.000 0.899 112 P CB 0.790 32.191 31.700 -0.498 0.000 1.098 113 K N 2.910 123.195 120.400 -0.192 0.000 2.520 113 K HA -0.167 4.154 4.320 0.002 0.000 0.197 113 K C 1.598 178.136 176.600 -0.104 0.000 1.044 113 K CA 1.117 57.336 56.287 -0.112 0.000 0.938 113 K CB -0.106 32.318 32.500 -0.128 0.000 0.767 113 K HN 0.585 nan 8.250 nan 0.000 0.481 114 K N 0.271 120.586 120.400 -0.142 0.000 2.209 114 K HA -0.130 4.191 4.320 0.002 0.000 0.204 114 K C 0.999 177.546 176.600 -0.088 0.000 1.048 114 K CA 1.728 57.949 56.287 -0.110 0.000 0.940 114 K CB -0.212 32.214 32.500 -0.125 0.000 0.729 114 K HN 0.080 nan 8.250 nan 0.000 0.451 115 N N -0.139 118.496 118.700 -0.108 0.000 2.398 115 N HA 0.052 4.793 4.740 0.002 0.000 0.188 115 N C -0.310 175.241 175.510 0.069 0.000 1.122 115 N CA 0.315 53.352 53.050 -0.022 0.000 0.866 115 N CB 0.528 38.985 38.487 -0.050 0.000 0.970 115 N HN 0.225 nan 8.380 nan 0.000 0.462 116 c N 0.366 118.985 118.600 0.031 0.000 2.548 116 c HA 0.309 4.881 4.570 0.002 0.000 0.297 116 c C 1.126 175.206 174.090 -0.017 0.000 1.422 116 c CA -0.736 55.600 56.329 0.011 0.000 1.785 116 c CB -0.964 41.522 42.510 -0.040 0.000 2.593 116 c HN 0.278 nan 8.230 nan 0.000 0.545 117 K N 1.646 122.043 120.400 -0.006 0.000 2.440 117 K HA 0.063 4.384 4.320 0.002 0.000 0.206 117 K C 0.705 177.309 176.600 0.008 0.000 1.025 117 K CA 0.147 56.432 56.287 -0.005 0.000 1.135 117 K CB 0.403 32.896 32.500 -0.011 0.000 0.856 117 K HN 0.659 nan 8.250 nan 0.000 0.502 118 E N 0.929 121.138 120.200 0.014 0.000 2.314 118 E HA 0.084 4.435 4.350 0.002 0.000 0.262 118 E C -0.733 175.883 176.600 0.026 0.000 1.093 118 E CA -0.351 56.059 56.400 0.018 0.000 0.908 118 E CB 0.530 30.240 29.700 0.017 0.000 1.091 118 E HN -0.016 nan 8.360 nan 0.000 0.425 119 E N 0.951 121.165 120.200 0.024 0.000 2.491 119 E HA 0.080 4.431 4.350 0.002 0.000 0.250 119 E C -0.536 176.086 176.600 0.038 0.000 1.061 119 E CA 0.225 56.644 56.400 0.031 0.000 0.942 119 E CB 0.252 29.966 29.700 0.023 0.000 0.957 119 E HN 0.320 nan 8.360 nan 0.000 0.480 120 S N 2.910 118.652 115.700 0.070 0.000 2.572 120 S HA -0.030 4.441 4.470 0.002 0.000 0.279 120 S C 0.335 174.976 174.600 0.069 0.000 1.341 120 S CA -0.469 57.795 58.200 0.107 0.000 1.043 120 S CB 0.690 64.012 63.200 0.203 0.000 0.887 120 S HN 0.513 nan 8.310 nan 0.000 0.516 121 E N 2.088 122.295 120.200 0.010 0.000 2.289 121 E HA 0.226 4.577 4.350 0.002 0.000 0.278 121 E C -2.360 174.363 176.600 0.204 0.000 1.032 121 E CA -2.031 54.384 56.400 0.026 0.000 0.854 121 E CB 0.444 30.066 29.700 -0.129 0.000 1.046 121 E HN 0.249 nan 8.360 nan 0.000 0.409 122 P HA 0.044 nan 4.420 nan 0.000 0.272 122 P C -0.541 176.862 177.300 0.172 0.000 1.223 122 P CA -0.459 62.724 63.100 0.139 0.000 0.784 122 P CB 0.581 32.328 31.700 0.079 0.000 0.923 123 c N 0.000 118.650 118.600 0.084 0.000 2.653 123 c HA 0.000 4.571 4.570 0.002 0.000 0.325 123 c CA 0.000 56.319 56.329 -0.016 0.000 1.963 123 c CB 0.000 42.433 42.510 -0.128 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568