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 1qvg_1_H DATA FIRST_RESID 1 DATA SEQUENCE KPGAMYRNSS KPAYTRREYI SGIPGKKIAQ FDMGNNGAGP TYPAQVELVV DATA SEQUENCE EKPVQIRHNA LEAARVAANR YVQNSGAAAN YKFRIRKFPF HVIRENKXXX DATA SEQUENCE XXXXXXXXDG MRAPFGKPVG TAARVHGANH IFIAWVNPDP NVEEAWRRAK DATA SEQUENCE MKVTPTINID SSPAGNA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.648 176.600 0.080 0.000 0.988 1 K CA 0.000 56.334 56.287 0.078 0.000 0.838 1 K CB 0.000 32.584 32.500 0.140 0.000 1.064 2 P HA 0.196 nan 4.420 nan 0.000 0.277 2 P C 0.828 178.167 177.300 0.065 0.000 1.240 2 P CA -0.413 62.710 63.100 0.038 0.000 0.798 2 P CB 0.632 32.332 31.700 -0.001 0.000 0.979 3 G N 0.985 109.818 108.800 0.055 0.000 2.448 3 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 3 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 3 G C 1.414 176.336 174.900 0.035 0.000 1.127 3 G CA 0.686 45.831 45.100 0.075 0.000 0.766 3 G HN 0.601 nan 8.290 nan 0.000 0.552 4 A N 0.970 123.784 122.820 -0.011 0.000 1.958 4 A HA -0.127 4.193 4.320 -0.000 0.000 0.221 4 A C 2.375 179.887 177.584 -0.120 0.000 1.178 4 A CA 1.952 53.959 52.037 -0.050 0.000 0.642 4 A CB -0.378 18.591 19.000 -0.051 0.000 0.816 4 A HN 0.431 nan 8.150 nan 0.000 0.453 5 M N -2.715 116.754 119.600 -0.220 0.000 2.557 5 M HA -0.013 4.467 4.480 -0.000 0.000 0.259 5 M C 0.510 176.351 176.300 -0.766 0.000 1.086 5 M CA 1.127 56.099 55.300 -0.547 0.000 1.096 5 M CB 0.029 32.141 32.600 -0.814 0.000 1.424 5 M HN 0.598 nan 8.290 nan 0.000 0.488 6 Y N -1.685 118.621 120.300 0.010 0.000 2.729 6 Y HA 0.206 4.756 4.550 -0.000 0.000 0.266 6 Y C 1.722 177.634 175.900 0.021 0.000 1.064 6 Y CA -0.627 57.488 58.100 0.025 0.000 1.251 6 Y CB 0.057 38.543 38.460 0.043 0.000 1.379 6 Y HN 0.119 nan 8.280 nan 0.000 0.569 7 R N 0.446 121.009 120.500 0.106 0.000 2.316 7 R HA 0.057 4.397 4.340 -0.000 0.000 0.202 7 R C -0.701 175.611 176.300 0.020 0.000 1.029 7 R CA 0.648 56.782 56.100 0.057 0.000 1.018 7 R CB -0.522 29.793 30.300 0.026 0.000 0.888 7 R HN 0.253 nan 8.270 nan 0.000 0.471 8 N N 0.253 118.964 118.700 0.018 0.000 2.443 8 N HA 0.124 4.864 4.740 -0.000 0.000 0.295 8 N C -1.046 174.461 175.510 -0.006 0.000 1.076 8 N CA -0.492 52.553 53.050 -0.008 0.000 0.919 8 N CB 1.950 40.429 38.487 -0.014 0.000 1.176 8 N HN -0.068 nan 8.380 nan 0.000 0.487 9 S N 0.419 116.095 115.700 -0.040 0.000 3.149 9 S HA 0.022 4.492 4.470 -0.000 0.000 0.228 9 S C 1.030 175.616 174.600 -0.025 0.000 1.393 9 S CA -0.461 57.706 58.200 -0.055 0.000 1.224 9 S CB -0.526 62.616 63.200 -0.098 0.000 1.112 9 S HN 0.680 nan 8.310 nan 0.000 0.502 10 S N 0.340 116.040 115.700 -0.000 0.000 2.503 10 S HA 0.233 4.703 4.470 -0.000 0.000 0.217 10 S C 0.660 175.278 174.600 0.030 0.000 0.999 10 S CA -0.181 58.025 58.200 0.010 0.000 0.914 10 S CB 0.227 63.429 63.200 0.004 0.000 0.782 10 S HN 0.344 nan 8.310 nan 0.000 0.520 11 K N 1.825 122.259 120.400 0.057 0.000 2.127 11 K HA 0.467 4.787 4.320 -0.000 0.000 0.240 11 K C -2.626 174.043 176.600 0.115 0.000 1.024 11 K CA -2.008 54.334 56.287 0.091 0.000 0.918 11 K CB -0.145 32.436 32.500 0.135 0.000 1.108 11 K HN 0.103 nan 8.250 nan 0.000 0.485 12 P HA 0.035 nan 4.420 nan 0.000 0.273 12 P C -1.269 176.212 177.300 0.300 0.000 1.250 12 P CA -0.296 62.899 63.100 0.159 0.000 0.793 12 P CB 0.449 32.232 31.700 0.138 0.000 1.011 13 A N 1.338 124.320 122.820 0.271 0.000 2.450 13 A HA 0.240 4.560 4.320 -0.000 0.000 0.255 13 A C -1.068 176.814 177.584 0.497 0.000 1.096 13 A CA 0.241 52.519 52.037 0.402 0.000 0.778 13 A CB -0.732 18.396 19.000 0.213 0.000 1.031 13 A HN 0.525 nan 8.150 nan 0.000 0.494 14 Y N 3.091 123.603 120.300 0.354 0.000 2.646 14 Y HA 0.414 4.964 4.550 -0.000 0.000 0.334 14 Y C 0.952 176.855 175.900 0.005 0.000 1.004 14 Y CA -0.169 57.958 58.100 0.045 0.000 1.301 14 Y CB 1.370 39.748 38.460 -0.138 0.000 1.093 14 Y HN 0.748 nan 8.280 nan 0.000 0.530 15 T N -0.271 114.261 114.554 -0.037 0.000 3.046 15 T HA 0.252 4.602 4.350 -0.000 0.000 0.270 15 T C 0.239 174.886 174.700 -0.088 0.000 0.920 15 T CA -0.367 61.700 62.100 -0.054 0.000 0.874 15 T CB 0.050 68.963 68.868 0.076 0.000 1.214 15 T HN 0.248 nan 8.240 nan 0.000 0.536 16 R N 2.942 123.408 120.500 -0.056 0.000 2.498 16 R HA 0.255 4.595 4.340 -0.000 0.000 0.334 16 R C 1.058 177.301 176.300 -0.094 0.000 1.106 16 R CA -0.118 55.974 56.100 -0.013 0.000 0.995 16 R CB -0.252 30.179 30.300 0.220 0.000 0.989 16 R HN 0.502 nan 8.270 nan 0.000 0.455 17 R N 1.887 122.312 120.500 -0.125 0.000 2.237 17 R HA -0.104 4.236 4.340 -0.000 0.000 0.219 17 R C 1.259 177.453 176.300 -0.177 0.000 1.080 17 R CA 0.817 56.839 56.100 -0.130 0.000 0.995 17 R CB 0.232 30.476 30.300 -0.095 0.000 0.875 17 R HN 0.594 nan 8.270 nan 0.000 0.462 18 E N 0.103 120.118 120.200 -0.308 0.000 2.409 18 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 18 E C 0.458 176.708 176.600 -0.584 0.000 1.024 18 E CA 1.135 57.234 56.400 -0.501 0.000 0.861 18 E CB -0.076 29.198 29.700 -0.710 0.000 0.788 18 E HN 0.547 nan 8.360 nan 0.000 0.521 19 Y N 0.151 120.423 120.300 -0.047 0.000 2.563 19 Y HA 0.408 4.958 4.550 -0.000 0.000 0.250 19 Y C 0.807 176.692 175.900 -0.025 0.000 1.126 19 Y CA -0.538 57.547 58.100 -0.026 0.000 1.231 19 Y CB 0.942 39.396 38.460 -0.010 0.000 1.288 19 Y HN -0.147 nan 8.280 nan 0.000 0.537 20 I N 1.101 121.688 120.570 0.028 0.000 2.433 20 I HA 0.454 4.624 4.170 -0.000 0.000 0.292 20 I C -0.269 175.840 176.117 -0.013 0.000 1.001 20 I CA -0.831 60.463 61.300 -0.010 0.000 1.119 20 I CB 1.930 39.821 38.000 -0.182 0.000 1.289 20 I HN -0.027 nan 8.210 nan 0.000 0.438 21 S N 2.988 118.702 115.700 0.024 0.000 2.570 21 S HA 0.793 5.263 4.470 -0.000 0.000 0.286 21 S C 0.243 174.855 174.600 0.019 0.000 1.099 21 S CA -0.033 58.174 58.200 0.011 0.000 0.913 21 S CB 1.985 65.195 63.200 0.018 0.000 1.085 21 S HN 1.284 nan 8.310 nan 0.000 0.480 22 G N 1.304 110.107 108.800 0.006 0.000 2.171 22 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.238 22 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.238 22 G C -0.206 174.693 174.900 -0.002 0.000 1.039 22 G CA 0.022 45.127 45.100 0.008 0.000 0.759 22 G HN 0.938 nan 8.290 nan 0.000 0.501 23 I N 1.160 121.719 120.570 -0.019 0.000 2.416 23 I HA 0.283 4.453 4.170 -0.000 0.000 0.288 23 I C -1.350 174.740 176.117 -0.046 0.000 1.051 23 I CA -1.947 59.329 61.300 -0.040 0.000 1.375 23 I CB 0.814 38.780 38.000 -0.057 0.000 1.407 23 I HN -0.061 nan 8.210 nan 0.000 0.516 24 P HA 0.155 nan 4.420 nan 0.000 0.271 24 P C 0.152 177.395 177.300 -0.096 0.000 1.218 24 P CA -0.293 62.772 63.100 -0.057 0.000 0.780 24 P CB 0.596 32.269 31.700 -0.045 0.000 0.901 25 G N 1.403 110.173 108.800 -0.049 0.000 2.527 25 G HA2 0.182 4.141 3.960 -0.000 0.000 0.248 25 G HA3 0.182 4.141 3.960 -0.000 0.000 0.248 25 G C -0.369 174.481 174.900 -0.082 0.000 1.231 25 G CA -0.485 44.588 45.100 -0.044 0.000 0.838 25 G HN 0.540 nan 8.290 nan 0.000 0.570 26 K N 0.399 120.762 120.400 -0.061 0.000 2.295 26 K HA 0.160 4.480 4.320 -0.000 0.000 0.270 26 K C 0.905 177.618 176.600 0.189 0.000 1.011 26 K CA -0.214 56.066 56.287 -0.012 0.000 0.953 26 K CB 0.522 33.048 32.500 0.043 0.000 0.956 26 K HN 0.420 nan 8.250 nan 0.000 0.477 27 K N 2.881 123.540 120.400 0.433 0.000 2.400 27 K HA 0.150 4.469 4.320 -0.000 0.000 0.194 27 K C 0.083 176.735 176.600 0.087 0.000 1.033 27 K CA 0.050 56.455 56.287 0.197 0.000 1.021 27 K CB 0.028 32.575 32.500 0.078 0.000 0.808 27 K HN 0.560 nan 8.250 nan 0.000 0.505 28 I N 1.706 122.323 120.570 0.077 0.000 2.662 28 I HA -0.117 4.053 4.170 -0.000 0.000 0.285 28 I C 1.421 177.534 176.117 -0.005 0.000 1.161 28 I CA -0.281 60.989 61.300 -0.049 0.000 1.415 28 I CB 1.071 38.952 38.000 -0.198 0.000 1.385 28 I HN 0.145 nan 8.210 nan 0.000 0.552 29 A N 6.349 129.153 122.820 -0.027 0.000 1.855 29 A HA -0.015 4.305 4.320 -0.000 0.000 0.213 29 A C 0.787 178.404 177.584 0.055 0.000 1.195 29 A CA 1.134 53.187 52.037 0.027 0.000 0.610 29 A CB 0.023 19.039 19.000 0.027 0.000 0.837 29 A HN 0.812 nan 8.150 nan 0.000 0.444 30 Q N -4.029 115.765 119.800 -0.010 0.000 2.511 30 Q HA 0.635 4.974 4.340 -0.000 0.000 0.289 30 Q C -0.776 175.170 176.000 -0.090 0.000 1.021 30 Q CA -0.642 55.210 55.803 0.082 0.000 0.785 30 Q CB 1.339 30.145 28.738 0.113 0.000 1.472 30 Q HN 0.199 nan 8.270 nan 0.000 0.411 31 F N -0.703 119.277 119.950 0.050 0.000 2.711 31 F HA 0.226 4.753 4.527 -0.000 0.000 0.296 31 F C -0.017 175.840 175.800 0.094 0.000 1.096 31 F CA 0.092 58.097 58.000 0.009 0.000 1.280 31 F CB 1.038 40.018 39.000 -0.033 0.000 1.060 31 F HN 0.384 nan 8.300 nan 0.000 0.608 32 D N 1.272 121.850 120.400 0.296 0.000 2.256 32 D HA 0.499 5.139 4.640 -0.000 0.000 0.240 32 D C -0.295 176.142 176.300 0.229 0.000 1.062 32 D CA 0.212 54.366 54.000 0.257 0.000 0.832 32 D CB 2.027 42.960 40.800 0.222 0.000 1.135 32 D HN 0.037 nan 8.370 nan 0.000 0.484 33 M N 0.196 119.964 119.600 0.281 0.000 2.691 33 M HA 0.542 5.022 4.480 -0.000 0.000 0.293 33 M C 0.712 177.132 176.300 0.199 0.000 1.259 33 M CA -0.428 55.040 55.300 0.279 0.000 0.827 33 M CB 2.518 35.379 32.600 0.435 0.000 1.753 33 M HN 0.571 nan 8.290 nan 0.000 0.465 34 G N 0.995 109.813 108.800 0.029 0.000 2.525 34 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.248 34 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.248 34 G C -0.533 174.237 174.900 -0.217 0.000 1.238 34 G CA -0.538 44.313 45.100 -0.414 0.000 0.926 34 G HN 0.751 nan 8.290 nan 0.000 0.574 35 N N 2.795 121.352 118.700 -0.238 0.000 2.739 35 N HA 0.104 4.844 4.740 -0.000 0.000 0.266 35 N C 1.317 176.833 175.510 0.010 0.000 1.168 35 N CA 0.678 53.685 53.050 -0.070 0.000 1.055 35 N CB 0.041 38.519 38.487 -0.014 0.000 1.393 35 N HN 0.633 nan 8.380 nan 0.000 0.514 36 N N -0.115 118.599 118.700 0.023 0.000 2.515 36 N HA -0.057 4.683 4.740 -0.000 0.000 0.185 36 N C 1.637 177.170 175.510 0.037 0.000 1.109 36 N CA 0.317 53.399 53.050 0.053 0.000 0.903 36 N CB -0.043 38.489 38.487 0.075 0.000 0.969 36 N HN 0.290 nan 8.380 nan 0.000 0.450 37 G N -0.392 108.422 108.800 0.024 0.000 2.403 37 G HA2 0.107 4.067 3.960 -0.000 0.000 0.216 37 G HA3 0.107 4.067 3.960 -0.000 0.000 0.216 37 G C 0.564 175.473 174.900 0.014 0.000 1.154 37 G CA 0.503 45.613 45.100 0.016 0.000 0.784 37 G HN 0.606 nan 8.290 nan 0.000 0.538 38 A N -0.308 122.527 122.820 0.025 0.000 2.286 38 A HA 0.702 5.022 4.320 -0.000 0.000 0.286 38 A C 0.635 178.234 177.584 0.025 0.000 1.097 38 A CA 0.230 52.282 52.037 0.026 0.000 0.821 38 A CB 0.706 19.738 19.000 0.052 0.000 1.076 38 A HN 0.611 nan 8.150 nan 0.000 0.490 39 G N -0.789 108.008 108.800 -0.006 0.000 2.461 39 G HA2 0.556 4.516 3.960 -0.000 0.000 0.329 39 G HA3 0.556 4.516 3.960 -0.000 0.000 0.329 39 G C -2.836 172.022 174.900 -0.071 0.000 1.170 39 G CA -1.687 43.378 45.100 -0.059 0.000 0.935 39 G HN 0.426 nan 8.290 nan 0.000 0.492 40 P HA 0.093 nan 4.420 nan 0.000 0.240 40 P C 0.507 177.747 177.300 -0.100 0.000 1.594 40 P CA 0.508 63.354 63.100 -0.423 0.000 1.184 40 P CB -0.219 30.944 31.700 -0.896 0.000 1.915 41 T N -1.913 112.670 114.554 0.048 0.000 3.275 41 T HA 0.253 4.603 4.350 -0.000 0.000 0.265 41 T C 0.014 174.665 174.700 -0.082 0.000 0.978 41 T CA -0.468 61.608 62.100 -0.042 0.000 0.923 41 T CB -0.650 68.146 68.868 -0.119 0.000 1.126 41 T HN -0.024 nan 8.240 nan 0.000 0.538 42 Y N 1.121 121.453 120.300 0.053 0.000 2.419 42 Y HA 0.470 5.020 4.550 -0.000 0.000 0.328 42 Y C -1.336 174.655 175.900 0.151 0.000 1.162 42 Y CA -2.362 55.820 58.100 0.137 0.000 1.174 42 Y CB 0.935 39.550 38.460 0.258 0.000 1.228 42 Y HN -0.005 nan 8.280 nan 0.000 0.473 43 P HA -0.027 nan 4.420 nan 0.000 0.213 43 P C -0.596 176.826 177.300 0.203 0.000 1.170 43 P CA 1.213 64.420 63.100 0.179 0.000 0.889 43 P CB 0.212 31.987 31.700 0.126 0.000 0.782 44 A N -0.053 122.897 122.820 0.218 0.000 2.305 44 A HA 0.464 4.784 4.320 -0.000 0.000 0.322 44 A C -0.448 177.233 177.584 0.161 0.000 1.187 44 A CA -0.276 51.855 52.037 0.157 0.000 0.825 44 A CB 0.439 19.492 19.000 0.087 0.000 1.164 44 A HN 0.085 nan 8.150 nan 0.000 0.498 45 Q N 2.746 122.596 119.800 0.084 0.000 2.414 45 Q HA 0.528 4.868 4.340 -0.000 0.000 0.256 45 Q C -1.803 174.136 176.000 -0.102 0.000 0.974 45 Q CA -0.337 55.410 55.803 -0.094 0.000 0.723 45 Q CB 1.435 30.191 28.738 0.029 0.000 1.281 45 Q HN 0.561 nan 8.270 nan 0.000 0.470 46 V N 2.875 122.736 119.914 -0.090 0.000 2.713 46 V HA 0.528 4.648 4.120 -0.000 0.000 0.307 46 V C -0.271 176.040 176.094 0.362 0.000 1.052 46 V CA -0.516 61.868 62.300 0.141 0.000 0.967 46 V CB 1.773 33.702 31.823 0.177 0.000 1.019 46 V HN 0.763 nan 8.190 nan 0.000 0.459 47 E N 2.259 122.590 120.200 0.218 0.000 2.343 47 E HA 0.585 4.935 4.350 -0.000 0.000 0.270 47 E C -1.555 174.733 176.600 -0.519 0.000 0.895 47 E CA -1.011 55.256 56.400 -0.221 0.000 0.767 47 E CB 2.833 32.363 29.700 -0.283 0.000 1.248 47 E HN 0.421 nan 8.360 nan 0.000 0.440 48 L N 2.265 122.961 121.223 -0.878 0.000 2.265 48 L HA 0.323 4.662 4.340 -0.000 0.000 0.289 48 L C -1.366 175.340 176.870 -0.275 0.000 1.033 48 L CA -0.602 53.835 54.840 -0.672 0.000 0.814 48 L CB 1.330 42.840 42.059 -0.914 0.000 1.203 48 L HN 0.375 nan 8.230 nan 0.000 0.423 49 V N 6.144 125.971 119.914 -0.145 0.000 2.347 49 V HA 0.334 4.454 4.120 -0.000 0.000 0.280 49 V C 0.165 176.225 176.094 -0.056 0.000 1.021 49 V CA -0.829 61.437 62.300 -0.056 0.000 0.847 49 V CB 1.582 33.403 31.823 -0.004 0.000 0.990 49 V HN 0.482 nan 8.190 nan 0.000 0.444 50 V N 5.021 124.900 119.914 -0.059 0.000 2.585 50 V HA 0.077 4.197 4.120 -0.000 0.000 0.296 50 V C 1.236 177.309 176.094 -0.034 0.000 1.035 50 V CA 0.326 62.593 62.300 -0.054 0.000 1.084 50 V CB 1.019 32.802 31.823 -0.067 0.000 0.953 50 V HN 0.974 nan 8.190 nan 0.000 0.483 51 E N 3.916 124.098 120.200 -0.030 0.000 2.463 51 E HA 0.190 4.540 4.350 -0.000 0.000 0.193 51 E C -0.264 176.322 176.600 -0.023 0.000 1.041 51 E CA 0.110 56.498 56.400 -0.019 0.000 0.879 51 E CB 0.399 30.090 29.700 -0.015 0.000 0.997 51 E HN 0.579 nan 8.360 nan 0.000 0.478 52 K N 0.811 121.188 120.400 -0.038 0.000 2.557 52 K HA 0.314 4.634 4.320 -0.000 0.000 0.261 52 K C -2.999 173.545 176.600 -0.092 0.000 0.932 52 K CA -2.086 54.170 56.287 -0.051 0.000 0.829 52 K CB 2.335 34.809 32.500 -0.045 0.000 1.358 52 K HN -0.227 nan 8.250 nan 0.000 0.430 53 P HA 0.057 nan 4.420 nan 0.000 0.271 53 P C -0.878 176.301 177.300 -0.202 0.000 1.220 53 P CA -0.382 62.543 63.100 -0.291 0.000 0.768 53 P CB 0.715 32.119 31.700 -0.493 0.000 0.848 54 V N 0.754 120.563 119.914 -0.175 0.000 3.203 54 V HA 0.519 4.639 4.120 -0.000 0.000 0.305 54 V C -1.313 174.733 176.094 -0.080 0.000 1.361 54 V CA -0.992 61.246 62.300 -0.104 0.000 1.066 54 V CB 1.853 33.637 31.823 -0.065 0.000 1.085 54 V HN 0.263 nan 8.190 nan 0.000 0.456 55 Q N 0.626 120.409 119.800 -0.029 0.000 2.333 55 Q HA 0.716 5.056 4.340 -0.000 0.000 0.267 55 Q C -1.452 174.561 176.000 0.023 0.000 1.012 55 Q CA -0.511 55.297 55.803 0.008 0.000 0.824 55 Q CB 2.765 31.538 28.738 0.059 0.000 1.290 55 Q HN 0.703 nan 8.270 nan 0.000 0.449 56 I N 3.072 123.651 120.570 0.015 0.000 2.382 56 I HA 0.345 4.515 4.170 -0.000 0.000 0.285 56 I C 0.037 176.169 176.117 0.026 0.000 1.007 56 I CA -0.689 60.615 61.300 0.006 0.000 1.142 56 I CB 1.163 39.142 38.000 -0.035 0.000 1.289 56 I HN 0.354 nan 8.210 nan 0.000 0.453 57 R N 4.615 125.138 120.500 0.039 0.000 2.643 57 R HA 0.061 4.401 4.340 -0.000 0.000 0.270 57 R C 1.420 177.753 176.300 0.056 0.000 1.061 57 R CA -0.391 55.748 56.100 0.065 0.000 1.107 57 R CB 0.437 30.754 30.300 0.028 0.000 0.999 57 R HN 0.669 nan 8.270 nan 0.000 0.460 58 H N 2.813 121.852 119.070 -0.051 0.000 2.492 58 H HA -0.168 4.388 4.556 -0.000 0.000 0.296 58 H C 0.565 175.863 175.328 -0.049 0.000 1.095 58 H CA 1.661 57.675 56.048 -0.057 0.000 1.281 58 H CB -0.339 29.396 29.762 -0.044 0.000 1.374 58 H HN 0.582 nan 8.280 nan 0.000 0.545 59 N N 1.365 119.777 118.700 -0.480 0.000 2.013 59 N HA -0.149 4.591 4.740 -0.000 0.000 0.195 59 N C 2.270 177.682 175.510 -0.164 0.000 1.051 59 N CA 1.480 54.301 53.050 -0.383 0.000 0.851 59 N CB -0.258 38.068 38.487 -0.268 0.000 1.044 59 N HN 0.462 nan 8.380 nan 0.000 0.422 60 A N 1.892 124.655 122.820 -0.096 0.000 1.940 60 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 60 A C 2.208 179.774 177.584 -0.030 0.000 1.176 60 A CA 1.112 53.123 52.037 -0.044 0.000 0.631 60 A CB -0.529 18.457 19.000 -0.024 0.000 0.814 60 A HN 0.127 nan 8.150 nan 0.000 0.446 61 L N -0.305 120.885 121.223 -0.055 0.000 1.989 61 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 61 L C 2.538 179.389 176.870 -0.031 0.000 1.071 61 L CA 2.409 57.206 54.840 -0.071 0.000 0.749 61 L CB -1.672 40.302 42.059 -0.141 0.000 0.890 61 L HN 0.542 nan 8.230 nan 0.000 0.431 62 E N 0.279 120.442 120.200 -0.061 0.000 2.023 62 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 62 E C 2.185 178.784 176.600 -0.002 0.000 1.003 62 E CA 1.792 58.165 56.400 -0.044 0.000 0.809 62 E CB -0.280 29.385 29.700 -0.058 0.000 0.755 62 E HN 0.331 nan 8.360 nan 0.000 0.449 63 A N 0.749 123.561 122.820 -0.013 0.000 1.948 63 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 63 A C 2.423 180.030 177.584 0.039 0.000 1.177 63 A CA 2.575 54.614 52.037 0.004 0.000 0.636 63 A CB -1.100 17.893 19.000 -0.011 0.000 0.815 63 A HN 0.412 nan 8.150 nan 0.000 0.449 64 A N -0.633 122.232 122.820 0.075 0.000 1.841 64 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 64 A C 2.286 179.954 177.584 0.140 0.000 1.195 64 A CA 1.575 53.693 52.037 0.135 0.000 0.611 64 A CB -0.615 18.529 19.000 0.240 0.000 0.835 64 A HN 0.478 nan 8.150 nan 0.000 0.443 65 R N -0.165 120.482 120.500 0.246 0.000 2.094 65 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 65 R C 2.088 178.455 176.300 0.113 0.000 1.137 65 R CA 2.194 58.410 56.100 0.194 0.000 0.943 65 R CB -0.753 29.690 30.300 0.237 0.000 0.850 65 R HN 0.333 nan 8.270 nan 0.000 0.433 66 V N 1.133 121.093 119.914 0.078 0.000 2.219 66 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 66 V C 2.555 178.677 176.094 0.047 0.000 1.053 66 V CA 2.190 64.524 62.300 0.056 0.000 1.009 66 V CB -1.089 30.754 31.823 0.033 0.000 0.636 66 V HN 0.581 nan 8.190 nan 0.000 0.445 67 A N -0.481 122.362 122.820 0.037 0.000 2.042 67 A HA -0.204 4.116 4.320 -0.000 0.000 0.222 67 A C 2.269 179.866 177.584 0.021 0.000 1.167 67 A CA 2.593 54.645 52.037 0.024 0.000 0.649 67 A CB -0.637 18.370 19.000 0.012 0.000 0.809 67 A HN 0.677 nan 8.150 nan 0.000 0.457 68 A N -0.702 122.130 122.820 0.020 0.000 1.871 68 A HA -0.038 4.282 4.320 -0.000 0.000 0.211 68 A C 2.049 179.548 177.584 -0.142 0.000 1.207 68 A CA 1.170 53.188 52.037 -0.032 0.000 0.620 68 A CB -0.511 18.517 19.000 0.046 0.000 0.860 68 A HN 0.608 nan 8.150 nan 0.000 0.450 69 N N -0.389 118.276 118.700 -0.059 0.000 2.171 69 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 69 N C 2.030 177.498 175.510 -0.071 0.000 1.021 69 N CA 0.913 53.898 53.050 -0.108 0.000 0.854 69 N CB -0.186 38.385 38.487 0.141 0.000 0.994 69 N HN 0.435 nan 8.380 nan 0.000 0.426 70 R N -0.280 120.218 120.500 -0.003 0.000 2.127 70 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 70 R C 1.912 178.196 176.300 -0.026 0.000 1.134 70 R CA 1.250 57.351 56.100 0.001 0.000 0.975 70 R CB -0.320 29.995 30.300 0.026 0.000 0.865 70 R HN 0.384 nan 8.270 nan 0.000 0.447 71 Y N -0.089 120.123 120.300 -0.146 0.000 2.365 71 Y HA -0.018 4.532 4.550 -0.000 0.000 0.293 71 Y C 1.669 177.424 175.900 -0.242 0.000 1.119 71 Y CA 0.601 58.597 58.100 -0.174 0.000 1.203 71 Y CB -0.031 38.318 38.460 -0.186 0.000 1.026 71 Y HN -0.182 nan 8.280 nan 0.000 0.549 72 V N 1.485 121.142 119.914 -0.428 0.000 3.504 72 V HA -0.173 3.947 4.120 -0.000 0.000 0.273 72 V C 0.283 176.090 176.094 -0.477 0.000 1.228 72 V CA 1.112 63.027 62.300 -0.642 0.000 1.189 72 V CB -0.890 30.382 31.823 -0.917 0.000 0.881 72 V HN 0.364 nan 8.190 nan 0.000 0.529 73 Q N 0.136 119.705 119.800 -0.386 0.000 3.041 73 Q HA 0.238 4.578 4.340 -0.000 0.000 0.372 73 Q C 0.697 176.506 176.000 -0.318 0.000 1.241 73 Q CA 0.167 55.830 55.803 -0.233 0.000 1.010 73 Q CB 0.014 28.668 28.738 -0.139 0.000 1.467 73 Q HN 0.536 nan 8.270 nan 0.000 0.462 74 N N -2.096 116.365 118.700 -0.398 0.000 2.145 74 N HA 0.141 4.881 4.740 -0.000 0.000 0.219 74 N C 0.400 175.770 175.510 -0.233 0.000 1.266 74 N CA 0.235 53.056 53.050 -0.381 0.000 0.902 74 N CB 0.850 38.959 38.487 -0.630 0.000 1.078 74 N HN 0.031 nan 8.380 nan 0.000 0.513 75 S N -1.092 114.487 115.700 -0.202 0.000 2.524 75 S HA 0.506 4.976 4.470 -0.000 0.000 0.222 75 S C 0.297 174.890 174.600 -0.011 0.000 1.040 75 S CA 0.199 58.352 58.200 -0.079 0.000 0.915 75 S CB 1.171 64.346 63.200 -0.040 0.000 0.831 75 S HN 0.524 nan 8.310 nan 0.000 0.492 76 G N 0.972 109.756 108.800 -0.027 0.000 2.770 76 G HA2 0.206 4.166 3.960 -0.000 0.000 0.686 76 G HA3 0.206 4.166 3.960 -0.000 0.000 0.686 76 G C 0.516 175.437 174.900 0.035 0.000 1.180 76 G CA -0.414 44.684 45.100 -0.003 0.000 0.767 76 G HN 0.470 nan 8.290 nan 0.000 0.646 77 A N 0.766 123.595 122.820 0.014 0.000 2.023 77 A HA 0.204 4.524 4.320 -0.000 0.000 0.223 77 A C 2.278 179.870 177.584 0.015 0.000 1.180 77 A CA 3.210 55.260 52.037 0.021 0.000 0.659 77 A CB -0.191 18.814 19.000 0.008 0.000 0.817 77 A HN 2.579 nan 8.150 nan 0.000 0.466 78 A N -1.872 120.949 122.820 0.003 0.000 2.676 78 A HA 0.697 5.017 4.320 -0.000 0.000 0.297 78 A C 0.763 178.328 177.584 -0.032 0.000 1.132 78 A CA 0.546 52.568 52.037 -0.025 0.000 0.972 78 A CB -0.724 18.266 19.000 -0.017 0.000 1.197 78 A HN 1.130 nan 8.150 nan 0.000 0.524 79 A N 0.424 123.246 122.820 0.003 0.000 2.409 79 A HA 0.249 4.569 4.320 -0.000 0.000 0.246 79 A C 0.520 178.090 177.584 -0.022 0.000 1.099 79 A CA -0.045 52.025 52.037 0.055 0.000 0.789 79 A CB -0.038 19.094 19.000 0.220 0.000 1.053 79 A HN 0.584 nan 8.150 nan 0.000 0.503 80 N N 0.433 119.192 118.700 0.098 0.000 2.719 80 N HA 0.451 5.191 4.740 -0.000 0.000 0.243 80 N C -1.537 174.166 175.510 0.321 0.000 1.104 80 N CA -0.104 53.035 53.050 0.148 0.000 0.981 80 N CB 0.057 38.640 38.487 0.159 0.000 1.290 80 N HN 0.596 nan 8.380 nan 0.000 0.513 81 Y N 0.376 120.782 120.300 0.177 0.000 2.687 81 Y HA 0.325 4.875 4.550 -0.000 0.000 0.338 81 Y C -2.205 173.678 175.900 -0.029 0.000 1.189 81 Y CA -1.403 56.668 58.100 -0.049 0.000 1.097 81 Y CB 0.537 38.933 38.460 -0.107 0.000 1.342 81 Y HN 0.171 nan 8.280 nan 0.000 0.461 82 K N 2.231 122.678 120.400 0.079 0.000 2.507 82 K HA 0.676 4.996 4.320 -0.000 0.000 0.251 82 K C -2.345 174.631 176.600 0.627 0.000 0.943 82 K CA -0.583 55.865 56.287 0.269 0.000 0.794 82 K CB 2.725 35.335 32.500 0.184 0.000 1.188 82 K HN 0.552 nan 8.250 nan 0.000 0.428 83 F N 2.854 123.049 119.950 0.409 0.000 2.458 83 F HA 0.490 5.017 4.527 -0.000 0.000 0.336 83 F C -0.698 175.333 175.800 0.385 0.000 1.114 83 F CA -1.007 57.208 58.000 0.357 0.000 0.987 83 F CB 1.568 40.745 39.000 0.296 0.000 1.130 83 F HN 0.518 nan 8.300 nan 0.000 0.458 84 R N 6.650 127.273 120.500 0.204 0.000 2.532 84 R HA 0.474 4.814 4.340 -0.000 0.000 0.297 84 R C -1.151 175.187 176.300 0.062 0.000 0.984 84 R CA -0.886 55.332 56.100 0.197 0.000 0.884 84 R CB 2.642 33.188 30.300 0.411 0.000 1.182 84 R HN 0.729 nan 8.270 nan 0.000 0.442 85 I N 4.893 125.475 120.570 0.021 0.000 2.287 85 I HA 0.160 4.330 4.170 -0.000 0.000 0.290 85 I C 1.124 177.227 176.117 -0.024 0.000 1.069 85 I CA -0.567 60.591 61.300 -0.236 0.000 1.237 85 I CB 0.418 38.132 38.000 -0.477 0.000 1.418 85 I HN 0.695 nan 8.210 nan 0.000 0.481 86 R N 5.275 125.757 120.500 -0.030 0.000 2.236 86 R HA 0.115 4.455 4.340 -0.000 0.000 0.208 86 R C -0.098 176.270 176.300 0.113 0.000 1.036 86 R CA 0.116 56.280 56.100 0.106 0.000 1.001 86 R CB -0.322 30.049 30.300 0.119 0.000 0.896 86 R HN 0.412 nan 8.270 nan 0.000 0.464 87 K N 1.276 121.651 120.400 -0.040 0.000 2.110 87 K HA 0.351 4.671 4.320 -0.000 0.000 0.263 87 K C -0.798 175.755 176.600 -0.079 0.000 0.975 87 K CA -0.593 55.703 56.287 0.016 0.000 0.895 87 K CB 0.930 33.386 32.500 -0.073 0.000 1.060 87 K HN -0.133 nan 8.250 nan 0.000 0.448 88 F N 2.047 121.912 119.950 -0.141 0.000 2.532 88 F HA 0.285 4.812 4.527 -0.000 0.000 0.321 88 F C -1.733 173.716 175.800 -0.584 0.000 1.089 88 F CA -2.325 55.440 58.000 -0.392 0.000 0.926 88 F CB 1.868 40.355 39.000 -0.854 0.000 1.168 88 F HN 0.296 nan 8.300 nan 0.000 0.459 89 P HA 0.080 nan 4.420 nan 0.000 0.249 89 P C 0.322 177.523 177.300 -0.165 0.000 1.737 89 P CA 0.459 63.477 63.100 -0.137 0.000 1.128 89 P CB -0.468 31.202 31.700 -0.050 0.000 1.942 90 F N -0.115 119.915 119.950 0.134 0.000 2.187 90 F HA -0.020 4.507 4.527 -0.000 0.000 0.295 90 F C 1.696 177.559 175.800 0.104 0.000 1.091 90 F CA 0.235 58.292 58.000 0.095 0.000 1.308 90 F CB -0.647 38.406 39.000 0.088 0.000 1.030 90 F HN 0.252 nan 8.300 nan 0.000 0.487 91 H N 1.270 120.471 119.070 0.218 0.000 3.082 91 H HA 0.189 4.745 4.556 -0.000 0.000 0.275 91 H C -0.433 174.960 175.328 0.110 0.000 1.032 91 H CA -0.537 55.608 56.048 0.161 0.000 1.477 91 H CB 0.152 30.007 29.762 0.154 0.000 1.520 91 H HN -0.236 nan 8.280 nan 0.000 0.521 92 V N 7.582 127.389 119.914 -0.179 0.000 2.637 92 V HA 0.075 4.195 4.120 -0.000 0.000 0.296 92 V C 0.738 176.790 176.094 -0.070 0.000 1.046 92 V CA -0.167 62.065 62.300 -0.114 0.000 1.066 92 V CB 0.286 32.019 31.823 -0.151 0.000 0.968 92 V HN 0.669 nan 8.190 nan 0.000 0.483 93 I N 3.052 123.585 120.570 -0.060 0.000 2.569 93 I HA 0.756 4.926 4.170 -0.000 0.000 0.296 93 I C -0.114 175.970 176.117 -0.055 0.000 1.028 93 I CA -1.008 60.255 61.300 -0.062 0.000 1.082 93 I CB 1.919 39.803 38.000 -0.193 0.000 1.264 93 I HN 0.585 nan 8.210 nan 0.000 0.429 94 R N 3.260 123.760 120.500 0.000 0.000 2.843 94 R HA 0.760 5.100 4.340 -0.000 0.000 0.232 94 R C -0.902 175.456 176.300 0.097 0.000 1.305 94 R CA -0.962 55.125 56.100 -0.022 0.000 1.096 94 R CB 1.275 31.446 30.300 -0.216 0.000 1.455 94 R HN 0.773 nan 8.270 nan 0.000 0.520 95 E N 0.519 120.735 120.200 0.027 0.000 2.343 95 E HA 0.073 4.423 4.350 -0.000 0.000 0.286 95 E C -1.543 175.054 176.600 -0.005 0.000 0.915 95 E CA -0.606 55.828 56.400 0.056 0.000 0.784 95 E CB 1.509 31.282 29.700 0.122 0.000 1.251 95 E HN 0.538 nan 8.360 nan 0.000 0.407 96 N N 4.336 123.024 118.700 -0.021 0.000 3.050 96 N HA 0.049 4.789 4.740 -0.000 0.000 0.289 96 N C -0.658 174.853 175.510 0.002 0.000 1.209 96 N CA -0.054 52.985 53.050 -0.018 0.000 1.154 96 N CB 0.141 38.614 38.487 -0.024 0.000 1.444 96 N HN 0.399 nan 8.380 nan 0.000 0.529 110 G N 1.574 110.380 108.800 0.011 0.000 3.504 110 G HA2 0.116 4.076 3.960 -0.000 0.000 0.157 110 G HA3 0.116 4.076 3.960 -0.000 0.000 0.157 110 G C 0.392 175.297 174.900 0.009 0.000 1.245 110 G CA 0.000 45.105 45.100 0.008 0.000 1.410 110 G HN 0.389 nan 8.290 nan 0.000 0.731 111 M N 1.416 121.021 119.600 0.008 0.000 2.495 111 M HA 0.358 4.838 4.480 -0.000 0.000 0.237 111 M C 1.083 177.393 176.300 0.017 0.000 1.131 111 M CA -0.230 55.076 55.300 0.010 0.000 1.032 111 M CB -0.446 32.157 32.600 0.006 0.000 1.513 111 M HN 0.343 nan 8.290 nan 0.000 0.488 112 R N 1.009 121.519 120.500 0.017 0.000 2.389 112 R HA 0.366 4.706 4.340 -0.000 0.000 0.295 112 R C 0.299 176.617 176.300 0.031 0.000 1.075 112 R CA 0.656 56.768 56.100 0.021 0.000 1.005 112 R CB 0.393 30.703 30.300 0.017 0.000 0.987 112 R HN 0.275 nan 8.270 nan 0.000 0.452 113 A N 4.925 127.768 122.820 0.037 0.000 2.312 113 A HA -0.103 4.217 4.320 -0.000 0.000 0.286 113 A C -1.608 176.020 177.584 0.073 0.000 1.425 113 A CA 0.477 52.547 52.037 0.055 0.000 0.748 113 A CB -1.012 18.016 19.000 0.047 0.000 1.126 113 A HN 0.869 nan 8.150 nan 0.000 0.368 114 P HA 0.139 nan 4.420 nan 0.000 0.255 114 P C 0.255 177.602 177.300 0.078 0.000 1.248 114 P CA -0.122 63.014 63.100 0.062 0.000 0.807 114 P CB -0.020 31.701 31.700 0.036 0.000 1.150 115 F N 2.403 122.347 119.950 -0.009 0.000 2.571 115 F HA 0.343 4.870 4.527 -0.000 0.000 0.384 115 F C 1.253 177.052 175.800 -0.001 0.000 1.058 115 F CA 0.085 58.074 58.000 -0.019 0.000 1.200 115 F CB 0.185 39.173 39.000 -0.019 0.000 1.077 115 F HN -0.071 nan 8.300 nan 0.000 0.558 116 G N 5.652 114.214 108.800 -0.398 0.000 2.631 116 G HA2 0.234 4.194 3.960 -0.000 0.000 0.271 116 G HA3 0.234 4.194 3.960 -0.000 0.000 0.271 116 G C -0.987 173.842 174.900 -0.119 0.000 1.302 116 G CA -0.744 44.230 45.100 -0.210 0.000 1.002 116 G HN 0.811 nan 8.290 nan 0.000 0.519 117 K N -0.295 120.086 120.400 -0.031 0.000 2.207 117 K HA 0.493 4.813 4.320 -0.000 0.000 0.255 117 K C -3.023 173.590 176.600 0.021 0.000 0.941 117 K CA -1.890 54.414 56.287 0.030 0.000 0.825 117 K CB 2.296 34.823 32.500 0.045 0.000 1.119 117 K HN 0.049 nan 8.250 nan 0.000 0.430 118 P HA -0.141 nan 4.420 nan 0.000 0.261 118 P C 0.274 177.579 177.300 0.007 0.000 1.183 118 P CA -0.087 63.034 63.100 0.035 0.000 0.761 118 P CB 0.604 32.332 31.700 0.047 0.000 0.785 119 V N 1.278 121.179 119.914 -0.021 0.000 3.485 119 V HA 0.639 4.759 4.120 -0.000 0.000 0.280 119 V C 0.561 176.621 176.094 -0.056 0.000 1.495 119 V CA 0.735 63.019 62.300 -0.027 0.000 1.018 119 V CB 0.206 32.022 31.823 -0.013 0.000 0.818 119 V HN 0.630 nan 8.190 nan 0.000 0.436 120 G N 0.391 109.131 108.800 -0.101 0.000 2.340 120 G HA2 0.555 4.515 3.960 -0.000 0.000 0.299 120 G HA3 0.555 4.515 3.960 -0.000 0.000 0.299 120 G C -0.865 173.941 174.900 -0.156 0.000 1.291 120 G CA 0.262 45.292 45.100 -0.117 0.000 0.841 120 G HN 0.793 nan 8.290 nan 0.000 0.500 121 T N -2.638 111.808 114.554 -0.180 0.000 2.906 121 T HA 0.966 5.316 4.350 -0.000 0.000 0.295 121 T C -0.322 174.381 174.700 0.006 0.000 1.075 121 T CA 0.007 62.038 62.100 -0.116 0.000 1.005 121 T CB 1.885 70.636 68.868 -0.193 0.000 1.136 121 T HN 2.315 nan 8.240 nan 0.000 0.498 122 A N 0.485 123.342 122.820 0.062 0.000 2.606 122 A HA 0.929 5.249 4.320 -0.000 0.000 0.293 122 A C -0.890 176.754 177.584 0.101 0.000 1.082 122 A CA -0.777 51.314 52.037 0.090 0.000 0.685 122 A CB 1.200 20.264 19.000 0.106 0.000 1.284 122 A HN 1.655 nan 8.150 nan 0.000 0.408 123 A N 1.035 123.887 122.820 0.054 0.000 2.288 123 A HA 0.697 5.017 4.320 -0.000 0.000 0.320 123 A C -0.051 177.557 177.584 0.041 0.000 1.217 123 A CA -0.573 51.492 52.037 0.048 0.000 0.840 123 A CB 0.451 19.442 19.000 -0.015 0.000 1.179 123 A HN 0.708 nan 8.150 nan 0.000 0.504 124 R N 1.793 122.334 120.500 0.068 0.000 2.210 124 R HA 0.436 4.776 4.340 -0.000 0.000 0.338 124 R C -1.008 175.315 176.300 0.038 0.000 1.062 124 R CA -0.116 55.997 56.100 0.022 0.000 0.902 124 R CB 0.902 31.214 30.300 0.021 0.000 1.050 124 R HN 0.493 nan 8.270 nan 0.000 0.461 125 V N 3.383 123.280 119.914 -0.029 0.000 2.581 125 V HA 0.235 4.355 4.120 -0.000 0.000 0.303 125 V C -0.366 175.676 176.094 -0.086 0.000 1.041 125 V CA -0.929 61.359 62.300 -0.020 0.000 0.907 125 V CB 1.732 33.518 31.823 -0.062 0.000 0.994 125 V HN 0.696 nan 8.190 nan 0.000 0.442 126 H N 1.496 120.542 119.070 -0.040 0.000 2.463 126 H HA 0.565 5.121 4.556 -0.000 0.000 0.332 126 H C 0.776 176.082 175.328 -0.036 0.000 1.127 126 H CA 0.609 56.636 56.048 -0.034 0.000 1.238 126 H CB 1.513 31.257 29.762 -0.029 0.000 1.478 126 H HN 0.937 nan 8.280 nan 0.000 0.499 127 G N 1.246 110.047 108.800 0.002 0.000 2.257 127 G HA2 0.227 4.187 3.960 -0.000 0.000 0.235 127 G HA3 0.227 4.187 3.960 -0.000 0.000 0.235 127 G C 0.787 175.706 174.900 0.032 0.000 1.225 127 G CA 0.477 45.580 45.100 0.005 0.000 0.878 127 G HN 1.111 nan 8.290 nan 0.000 0.505 128 A N 1.692 124.520 122.820 0.012 0.000 3.797 128 A HA -0.202 4.118 4.320 -0.000 0.000 0.251 128 A C 0.945 178.536 177.584 0.012 0.000 0.963 128 A CA 1.004 53.053 52.037 0.020 0.000 1.494 128 A CB -2.220 16.797 19.000 0.030 0.000 0.978 128 A HN 0.823 nan 8.150 nan 0.000 0.821 129 N N 1.169 119.858 118.700 -0.018 0.000 2.444 129 N HA 0.384 5.124 4.740 -0.000 0.000 0.255 129 N C -0.115 175.343 175.510 -0.086 0.000 1.255 129 N CA 0.210 53.199 53.050 -0.102 0.000 0.933 129 N CB 0.119 38.545 38.487 -0.102 0.000 1.143 129 N HN 0.735 nan 8.380 nan 0.000 0.453 130 H N 0.679 119.715 119.070 -0.058 0.000 2.488 130 H HA 0.192 4.748 4.556 -0.000 0.000 0.322 130 H C 0.654 175.889 175.328 -0.155 0.000 1.078 130 H CA -0.523 55.457 56.048 -0.115 0.000 1.260 130 H CB 1.581 31.281 29.762 -0.104 0.000 1.425 130 H HN 0.592 nan 8.280 nan 0.000 0.471 131 I N 1.897 122.379 120.570 -0.146 0.000 2.852 131 I HA 0.119 4.289 4.170 -0.000 0.000 0.264 131 I C -0.537 175.270 176.117 -0.518 0.000 1.179 131 I CA 0.369 61.464 61.300 -0.342 0.000 1.480 131 I CB 0.369 38.107 38.000 -0.436 0.000 1.111 131 I HN 0.278 nan 8.210 nan 0.000 0.441 132 F N 1.307 121.074 119.950 -0.305 0.000 2.551 132 F HA 0.522 5.049 4.527 -0.000 0.000 0.316 132 F C -0.465 175.134 175.800 -0.336 0.000 1.089 132 F CA -0.970 56.789 58.000 -0.401 0.000 0.915 132 F CB 2.008 40.656 39.000 -0.587 0.000 1.186 132 F HN -0.309 nan 8.300 nan 0.000 0.456 133 I N 2.733 123.340 120.570 0.061 0.000 2.512 133 I HA 0.554 4.724 4.170 -0.000 0.000 0.287 133 I C -0.567 175.499 176.117 -0.085 0.000 1.069 133 I CA -0.688 60.546 61.300 -0.110 0.000 1.056 133 I CB 1.275 39.038 38.000 -0.395 0.000 1.229 133 I HN 0.620 nan 8.210 nan 0.000 0.429 134 A N 6.608 129.447 122.820 0.031 0.000 2.356 134 A HA 0.863 5.183 4.320 -0.000 0.000 0.323 134 A C -1.677 175.600 177.584 -0.512 0.000 1.119 134 A CA -0.548 51.494 52.037 0.007 0.000 0.790 134 A CB 1.644 20.600 19.000 -0.073 0.000 1.273 134 A HN 0.676 nan 8.150 nan 0.000 0.452 135 W N 1.842 123.110 121.300 -0.053 0.000 2.554 135 W HA 0.553 5.213 4.660 -0.000 0.000 0.324 135 W C -0.921 175.305 176.519 -0.488 0.000 1.018 135 W CA -0.495 56.674 57.345 -0.294 0.000 1.243 135 W CB 1.749 30.921 29.460 -0.480 0.000 1.345 135 W HN 0.589 nan 8.180 nan 0.000 0.441 136 V N 4.899 124.819 119.914 0.010 0.000 3.078 136 V HA 0.470 4.590 4.120 -0.000 0.000 0.311 136 V C -0.277 175.998 176.094 0.302 0.000 1.138 136 V CA -0.851 61.529 62.300 0.132 0.000 1.007 136 V CB 2.246 34.054 31.823 -0.026 0.000 1.045 136 V HN 0.446 nan 8.190 nan 0.000 0.432 137 N N 3.568 122.448 118.700 0.299 0.000 2.463 137 N HA 0.387 5.127 4.740 -0.000 0.000 0.270 137 N C -2.693 172.880 175.510 0.105 0.000 1.205 137 N CA -1.422 51.747 53.050 0.198 0.000 0.974 137 N CB 0.643 39.218 38.487 0.145 0.000 1.197 137 N HN 0.432 nan 8.380 nan 0.000 0.504 138 P HA -0.016 nan 4.420 nan 0.000 0.237 138 P C -0.575 176.738 177.300 0.021 0.000 1.149 138 P CA 1.060 64.183 63.100 0.039 0.000 1.254 138 P CB -0.278 31.441 31.700 0.033 0.000 1.382 139 D N 1.990 122.393 120.400 0.005 0.000 3.888 139 D HA 0.119 4.759 4.640 -0.000 0.000 0.271 139 D C -2.577 173.683 176.300 -0.067 0.000 1.399 139 D CA -1.013 52.974 54.000 -0.021 0.000 0.775 139 D CB -0.207 40.591 40.800 -0.003 0.000 1.356 139 D HN 0.042 nan 8.370 nan 0.000 0.753 140 P HA 0.206 nan 4.420 nan 0.000 0.252 140 P C 0.219 177.439 177.300 -0.133 0.000 1.694 140 P CA 0.026 63.052 63.100 -0.123 0.000 1.163 140 P CB 0.140 31.789 31.700 -0.086 0.000 1.934 141 N N 0.535 119.132 118.700 -0.171 0.000 2.325 141 N HA -0.040 4.700 4.740 -0.000 0.000 0.182 141 N C 1.623 177.014 175.510 -0.198 0.000 1.088 141 N CA 0.301 53.279 53.050 -0.121 0.000 0.879 141 N CB 0.236 38.623 38.487 -0.166 0.000 0.983 141 N HN 0.166 nan 8.380 nan 0.000 0.471 142 V N 1.050 120.727 119.914 -0.395 0.000 2.427 142 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 142 V C 1.886 177.565 176.094 -0.692 0.000 1.051 142 V CA 1.733 63.604 62.300 -0.716 0.000 1.048 142 V CB -0.211 31.096 31.823 -0.860 0.000 0.666 142 V HN 0.150 nan 8.190 nan 0.000 0.456 143 E N -0.401 119.575 120.200 -0.372 0.000 2.160 143 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 143 E C 2.105 178.631 176.600 -0.123 0.000 0.991 143 E CA 1.535 57.837 56.400 -0.164 0.000 0.810 143 E CB 0.015 29.669 29.700 -0.077 0.000 0.742 143 E HN 0.768 nan 8.360 nan 0.000 0.466 144 E N 0.033 120.129 120.200 -0.174 0.000 2.170 144 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 144 E C 1.642 178.047 176.600 -0.325 0.000 0.981 144 E CA 0.978 57.250 56.400 -0.214 0.000 0.830 144 E CB -0.095 29.483 29.700 -0.204 0.000 0.775 144 E HN 0.222 nan 8.360 nan 0.000 0.470 145 A N -0.084 122.548 122.820 -0.314 0.000 2.125 145 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 145 A C 1.412 178.937 177.584 -0.099 0.000 1.156 145 A CA 1.132 52.995 52.037 -0.290 0.000 0.671 145 A CB -0.735 18.001 19.000 -0.440 0.000 0.794 145 A HN 0.421 nan 8.150 nan 0.000 0.459 146 W N -0.756 120.449 121.300 -0.159 0.000 2.872 146 W HA 0.230 4.890 4.660 -0.000 0.000 0.266 146 W C 2.118 178.583 176.519 -0.090 0.000 1.276 146 W CA -0.022 57.261 57.345 -0.103 0.000 1.471 146 W CB -0.386 29.044 29.460 -0.051 0.000 1.071 146 W HN 0.345 nan 8.180 nan 0.000 0.619 147 R N 1.062 121.617 120.500 0.092 0.000 2.235 147 R HA -0.050 4.290 4.340 -0.000 0.000 0.213 147 R C 1.721 178.007 176.300 -0.023 0.000 1.059 147 R CA 0.817 56.926 56.100 0.016 0.000 0.997 147 R CB 0.065 30.341 30.300 -0.041 0.000 0.884 147 R HN 0.124 nan 8.270 nan 0.000 0.462 148 R N -0.949 119.521 120.500 -0.051 0.000 2.189 148 R HA 0.147 4.487 4.340 -0.000 0.000 0.203 148 R C 2.057 178.355 176.300 -0.003 0.000 1.012 148 R CA 0.700 56.759 56.100 -0.068 0.000 1.015 148 R CB 0.172 30.379 30.300 -0.156 0.000 0.938 148 R HN 0.107 nan 8.270 nan 0.000 0.472 149 A N 2.464 125.318 122.820 0.056 0.000 1.872 149 A HA -0.140 4.180 4.320 -0.000 0.000 0.214 149 A C 1.953 179.583 177.584 0.076 0.000 1.187 149 A CA 1.197 53.283 52.037 0.081 0.000 0.614 149 A CB -0.215 18.852 19.000 0.110 0.000 0.826 149 A HN 0.144 nan 8.150 nan 0.000 0.442 150 K N -0.817 119.617 120.400 0.056 0.000 2.555 150 K HA -0.004 4.316 4.320 -0.000 0.000 0.193 150 K C 1.325 177.936 176.600 0.018 0.000 1.032 150 K CA 1.143 57.448 56.287 0.031 0.000 1.004 150 K CB -0.269 32.238 32.500 0.012 0.000 0.804 150 K HN 0.324 nan 8.250 nan 0.000 0.496 151 M N 1.372 120.982 119.600 0.016 0.000 2.492 151 M HA 0.037 4.517 4.480 -0.000 0.000 0.262 151 M C 0.783 177.086 176.300 0.005 0.000 1.090 151 M CA 1.373 56.674 55.300 0.002 0.000 1.110 151 M CB 0.235 32.829 32.600 -0.009 0.000 1.407 151 M HN 0.040 nan 8.290 nan 0.000 0.470 152 K N -0.360 120.050 120.400 0.017 0.000 2.478 152 K HA 0.294 4.614 4.320 -0.000 0.000 0.205 152 K C -0.784 175.826 176.600 0.017 0.000 1.033 152 K CA -0.139 56.157 56.287 0.015 0.000 1.091 152 K CB 0.796 33.308 32.500 0.019 0.000 0.844 152 K HN 0.181 nan 8.250 nan 0.000 0.507 153 V N -3.083 116.840 119.914 0.015 0.000 2.823 153 V HA 0.288 4.408 4.120 -0.000 0.000 0.312 153 V C 1.257 177.349 176.094 -0.003 0.000 1.072 153 V CA -0.904 61.398 62.300 0.005 0.000 0.937 153 V CB 1.577 33.401 31.823 0.002 0.000 1.013 153 V HN -0.022 nan 8.190 nan 0.000 0.430 154 T N 2.277 116.828 114.554 -0.006 0.000 2.592 154 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 154 T C -0.709 173.982 174.700 -0.014 0.000 1.060 154 T CA 2.482 64.578 62.100 -0.008 0.000 1.167 154 T CB -1.415 67.448 68.868 -0.008 0.000 0.863 154 T HN 0.875 nan 8.240 nan 0.000 0.431 155 P HA 0.198 nan 4.420 nan 0.000 0.273 155 P C -0.489 176.799 177.300 -0.020 0.000 1.250 155 P CA 0.117 63.203 63.100 -0.024 0.000 0.793 155 P CB 0.384 32.063 31.700 -0.035 0.000 1.011 156 T N 0.929 115.472 114.554 -0.019 0.000 2.882 156 T HA 0.518 4.868 4.350 -0.000 0.000 0.287 156 T C 0.474 175.163 174.700 -0.018 0.000 1.014 156 T CA -0.109 61.982 62.100 -0.014 0.000 1.049 156 T CB 0.213 69.074 68.868 -0.012 0.000 1.001 156 T HN 0.253 nan 8.240 nan 0.000 0.525 157 I N 1.777 122.338 120.570 -0.016 0.000 2.969 157 I HA 0.397 4.567 4.170 -0.000 0.000 0.307 157 I C -0.509 175.599 176.117 -0.015 0.000 1.149 157 I CA -1.103 60.183 61.300 -0.023 0.000 1.008 157 I CB 2.394 40.373 38.000 -0.035 0.000 1.232 157 I HN 0.443 nan 8.210 nan 0.000 0.435 158 N N 4.428 123.115 118.700 -0.021 0.000 2.417 158 N HA 0.456 5.196 4.740 -0.000 0.000 0.274 158 N C -1.214 174.290 175.510 -0.011 0.000 0.987 158 N CA -0.388 52.658 53.050 -0.007 0.000 0.912 158 N CB 1.572 40.058 38.487 -0.003 0.000 1.177 158 N HN 0.481 nan 8.380 nan 0.000 0.490 159 I N 2.572 123.159 120.570 0.028 0.000 2.281 159 I HA 0.088 4.258 4.170 -0.000 0.000 0.293 159 I C 0.165 176.330 176.117 0.080 0.000 1.085 159 I CA -0.403 60.947 61.300 0.084 0.000 1.257 159 I CB 0.467 38.568 38.000 0.169 0.000 1.430 159 I HN 0.314 nan 8.210 nan 0.000 0.489 160 D N 5.275 125.707 120.400 0.055 0.000 2.233 160 D HA 0.169 4.809 4.640 -0.000 0.000 0.240 160 D C -0.526 175.812 176.300 0.064 0.000 1.074 160 D CA -0.027 53.999 54.000 0.044 0.000 0.838 160 D CB 1.890 42.696 40.800 0.011 0.000 1.124 160 D HN 0.331 nan 8.370 nan 0.000 0.475 161 S N 2.444 118.177 115.700 0.055 0.000 2.508 161 S HA 0.486 4.956 4.470 -0.000 0.000 0.284 161 S C 0.435 175.054 174.600 0.032 0.000 1.192 161 S CA -0.384 57.845 58.200 0.049 0.000 1.070 161 S CB 1.221 64.448 63.200 0.044 0.000 1.004 161 S HN 0.447 nan 8.310 nan 0.000 0.493 162 S N 3.898 119.615 115.700 0.028 0.000 3.026 162 S HA 0.374 4.844 4.470 -0.000 0.000 0.169 162 S C -2.421 172.217 174.600 0.062 0.000 0.680 162 S CA -0.282 57.941 58.200 0.038 0.000 0.826 162 S CB -1.103 62.113 63.200 0.027 0.000 0.779 162 S HN 0.594 nan 8.310 nan 0.000 0.664 163 P HA 0.558 nan 4.420 nan 0.000 0.274 163 P C -1.427 175.926 177.300 0.088 0.000 1.291 163 P CA 0.446 63.607 63.100 0.101 0.000 0.815 163 P CB 0.620 32.408 31.700 0.148 0.000 0.897 164 A N 3.241 126.100 122.820 0.066 0.000 1.712 164 A HA 0.445 4.765 4.320 -0.000 0.000 0.257 164 A C 0.528 178.137 177.584 0.042 0.000 1.384 164 A CA -0.293 51.777 52.037 0.055 0.000 1.166 164 A CB -0.469 18.561 19.000 0.051 0.000 1.052 164 A HN 0.450 nan 8.150 nan 0.000 0.575 165 G N 0.426 109.250 108.800 0.040 0.000 3.702 165 G HA2 0.282 4.242 3.960 -0.000 0.000 0.288 165 G HA3 0.282 4.242 3.960 -0.000 0.000 0.288 165 G C 0.056 174.973 174.900 0.028 0.000 1.193 165 G CA -0.167 44.952 45.100 0.032 0.000 0.952 165 G HN 0.663 nan 8.290 nan 0.000 0.544 166 N N 1.205 119.923 118.700 0.029 0.000 3.271 166 N HA 0.443 5.183 4.740 -0.000 0.000 0.303 166 N C 0.558 176.080 175.510 0.020 0.000 1.415 166 N CA -0.450 52.615 53.050 0.025 0.000 1.159 166 N CB 1.110 39.614 38.487 0.029 0.000 1.432 166 N HN 0.293 nan 8.380 nan 0.000 0.521 167 A N 0.000 122.831 122.820 0.018 0.000 2.254 167 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 167 A CA 0.000 52.045 52.037 0.014 0.000 0.836 167 A CB 0.000 19.009 19.000 0.015 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486