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 3nru_1_H DATA FIRST_RESID 31 DATA SEQUENCE AEVLLLDSKA XXXXXEWISS PPNGWEEISG LDENYTPIRT YQVcQVMEPN DATA SEQUENCE QNNWLRTNWI SKGNAQRIFV ELKFTLRDcN SLXXVLGTcK ETFNLYYYET DATA SEQUENCE DYDTGRNIRE NLYVKIDTIA ADESXXXXXX XXXXMKLNTE VREIGPLSKK DATA SEQUENCE GFYLAFQDVG AcIALVSVKV YYKK 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.543 177.584 -0.068 0.000 1.274 31 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 31 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 32 E N 1.483 121.631 120.200 -0.087 0.000 2.191 32 E HA 0.639 4.985 4.350 -0.007 0.000 0.278 32 E C -1.268 175.222 176.600 -0.183 0.000 0.972 32 E CA -0.537 55.793 56.400 -0.118 0.000 0.804 32 E CB 1.530 31.179 29.700 -0.085 0.000 1.110 32 E HN 0.499 nan 8.360 nan 0.000 0.394 33 V N 5.790 125.503 119.914 -0.335 0.000 2.487 33 V HA 0.276 4.393 4.120 -0.007 0.000 0.298 33 V C -0.064 175.971 176.094 -0.098 0.000 1.028 33 V CA -0.755 61.365 62.300 -0.300 0.000 0.860 33 V CB 1.462 32.961 31.823 -0.541 0.000 0.991 33 V HN 0.693 nan 8.190 nan 0.000 0.427 34 L N 5.310 126.542 121.223 0.014 0.000 2.315 34 L HA 0.330 4.666 4.340 -0.007 0.000 0.283 34 L C 1.003 177.956 176.870 0.138 0.000 1.089 34 L CA -0.002 54.905 54.840 0.111 0.000 0.833 34 L CB 1.035 43.137 42.059 0.071 0.000 1.170 34 L HN 0.660 nan 8.230 nan 0.000 0.442 35 L N 4.173 125.514 121.223 0.196 0.000 2.202 35 L HA 0.126 4.462 4.340 -0.007 0.000 0.205 35 L C 0.068 176.995 176.870 0.094 0.000 1.083 35 L CA 0.665 55.593 54.840 0.146 0.000 0.790 35 L CB 0.172 42.330 42.059 0.165 0.000 0.942 35 L HN 0.422 nan 8.230 nan 0.000 0.452 36 L N -0.813 120.493 121.223 0.139 0.000 2.434 36 L HA 0.556 4.892 4.340 -0.007 0.000 0.260 36 L C -1.881 175.107 176.870 0.198 0.000 0.983 36 L CA -0.288 54.643 54.840 0.151 0.000 0.820 36 L CB 2.153 44.288 42.059 0.127 0.000 1.361 36 L HN -0.206 nan 8.230 nan 0.000 0.410 37 D N 0.739 121.257 120.400 0.197 0.000 2.855 37 D HA 0.259 4.895 4.640 -0.007 0.000 0.241 37 D C 0.602 177.015 176.300 0.188 0.000 1.277 37 D CA 0.363 54.471 54.000 0.181 0.000 0.918 37 D CB 2.145 43.013 40.800 0.114 0.000 1.462 37 D HN 0.603 nan 8.370 nan 0.000 0.559 38 S N 3.425 119.248 115.700 0.205 0.000 2.440 38 S HA -0.236 4.230 4.470 -0.007 0.000 0.238 38 S C 1.414 176.007 174.600 -0.011 0.000 1.010 38 S CA 1.153 59.414 58.200 0.102 0.000 0.972 38 S CB -0.251 63.017 63.200 0.112 0.000 0.774 38 S HN 0.633 nan 8.310 nan 0.000 0.501 39 K N 1.354 121.767 120.400 0.021 0.000 2.426 39 K HA 0.563 4.879 4.320 -0.007 0.000 0.193 39 K C 0.861 177.461 176.600 -0.000 0.000 1.028 39 K CA 0.334 56.613 56.287 -0.012 0.000 1.047 39 K CB -0.626 31.872 32.500 -0.004 0.000 0.821 39 K HN 0.493 nan 8.250 nan 0.000 0.513 47 W N 3.524 124.912 121.300 0.147 0.000 2.322 47 W HA 0.242 4.898 4.660 -0.006 0.000 0.328 47 W C 0.560 177.134 176.519 0.090 0.000 1.395 47 W CA -0.617 56.787 57.345 0.099 0.000 1.267 47 W CB -0.153 29.319 29.460 0.020 0.000 1.259 47 W HN 0.120 nan 8.180 nan 0.000 0.560 48 I N 3.821 124.526 120.570 0.226 0.000 2.416 48 I HA 0.139 4.305 4.170 -0.007 0.000 0.288 48 I C 0.129 176.327 176.117 0.136 0.000 1.051 48 I CA 0.374 61.760 61.300 0.142 0.000 1.375 48 I CB 0.488 38.523 38.000 0.058 0.000 1.407 48 I HN 0.117 nan 8.210 nan 0.000 0.516 49 S N 5.202 121.004 115.700 0.171 0.000 2.525 49 S HA 0.444 4.910 4.470 -0.007 0.000 0.290 49 S C -0.456 174.241 174.600 0.162 0.000 1.152 49 S CA -0.555 57.769 58.200 0.206 0.000 1.072 49 S CB 1.520 64.883 63.200 0.271 0.000 1.027 49 S HN 0.686 nan 8.310 nan 0.000 0.500 50 S N 3.553 119.370 115.700 0.195 0.000 2.776 50 S HA 0.510 4.976 4.470 -0.007 0.000 0.284 50 S C -2.892 171.827 174.600 0.199 0.000 1.160 50 S CA -1.383 56.900 58.200 0.138 0.000 1.051 50 S CB 0.844 64.068 63.200 0.040 0.000 1.037 50 S HN 0.427 nan 8.310 nan 0.000 0.485 51 P HA 0.365 nan 4.420 nan 0.000 0.276 51 P C -2.348 175.029 177.300 0.127 0.000 1.252 51 P CA -1.439 61.724 63.100 0.106 0.000 0.802 51 P CB 0.204 31.950 31.700 0.076 0.000 1.035 52 P HA -0.102 nan 4.420 nan 0.000 0.219 52 P C 0.756 178.120 177.300 0.107 0.000 1.146 52 P CA 1.427 64.594 63.100 0.112 0.000 0.808 52 P CB -0.160 31.589 31.700 0.082 0.000 0.779 53 N N -1.000 117.747 118.700 0.079 0.000 2.449 53 N HA 0.037 4.773 4.740 -0.007 0.000 0.191 53 N C 1.403 176.940 175.510 0.044 0.000 1.161 53 N CA 0.542 53.625 53.050 0.055 0.000 0.863 53 N CB -0.449 38.059 38.487 0.035 0.000 0.980 53 N HN 0.166 nan 8.380 nan 0.000 0.458 54 G N -0.402 108.445 108.800 0.079 0.000 2.722 54 G HA2 0.017 3.973 3.960 -0.007 0.000 0.201 54 G HA3 0.017 3.973 3.960 -0.007 0.000 0.201 54 G C -0.466 174.440 174.900 0.010 0.000 1.926 54 G CA -0.432 44.686 45.100 0.030 0.000 0.872 54 G HN 0.191 nan 8.290 nan 0.000 0.581 55 W N 2.135 123.478 121.300 0.070 0.000 2.308 55 W HA 0.469 5.124 4.660 -0.008 0.000 0.324 55 W C 0.241 176.830 176.519 0.117 0.000 1.387 55 W CA 0.055 57.454 57.345 0.090 0.000 1.250 55 W CB 0.387 29.919 29.460 0.120 0.000 1.257 55 W HN 0.219 nan 8.180 nan 0.000 0.554 56 E N 2.100 122.486 120.200 0.311 0.000 2.234 56 E HA 0.099 4.445 4.350 -0.007 0.000 0.266 56 E C -0.604 176.093 176.600 0.162 0.000 0.877 56 E CA -1.101 55.420 56.400 0.202 0.000 0.758 56 E CB 1.955 31.709 29.700 0.090 0.000 1.170 56 E HN 0.246 nan 8.360 nan 0.000 0.415 57 E N 3.341 123.596 120.200 0.092 0.000 2.316 57 E HA 0.223 4.569 4.350 -0.007 0.000 0.275 57 E C -1.012 175.484 176.600 -0.172 0.000 1.029 57 E CA -0.147 56.145 56.400 -0.179 0.000 0.871 57 E CB 0.592 30.184 29.700 -0.180 0.000 1.022 57 E HN 0.451 nan 8.360 nan 0.000 0.418 58 I N 3.110 123.530 120.570 -0.250 0.000 2.499 58 I HA 0.140 4.306 4.170 -0.007 0.000 0.288 58 I C -0.120 175.878 176.117 -0.198 0.000 1.048 58 I CA -0.529 60.672 61.300 -0.164 0.000 1.062 58 I CB 1.968 39.907 38.000 -0.102 0.000 1.238 58 I HN 0.378 nan 8.210 nan 0.000 0.426 59 S N 3.497 119.108 115.700 -0.149 0.000 2.664 59 S HA 1.009 5.475 4.470 -0.007 0.000 0.304 59 S C -0.107 174.444 174.600 -0.082 0.000 1.099 59 S CA -0.452 57.668 58.200 -0.133 0.000 1.003 59 S CB 2.417 65.541 63.200 -0.126 0.000 1.092 59 S HN 0.955 nan 8.310 nan 0.000 0.525 60 G N -0.001 108.759 108.800 -0.066 0.000 2.450 60 G HA2 0.473 4.429 3.960 -0.007 0.000 0.273 60 G HA3 0.473 4.429 3.960 -0.007 0.000 0.273 60 G C -2.053 172.834 174.900 -0.021 0.000 1.221 60 G CA -0.922 44.157 45.100 -0.035 0.000 0.900 60 G HN 0.763 nan 8.290 nan 0.000 0.483 61 L N 1.461 122.684 121.223 -0.001 0.000 2.354 61 L HA 0.480 4.816 4.340 -0.007 0.000 0.269 61 L C -0.411 176.451 176.870 -0.013 0.000 1.005 61 L CA -1.092 53.757 54.840 0.016 0.000 0.819 61 L CB 2.057 44.164 42.059 0.080 0.000 1.311 61 L HN 0.830 nan 8.230 nan 0.000 0.423 62 D N 0.368 120.748 120.400 -0.033 0.000 2.447 62 D HA 0.039 4.675 4.640 -0.007 0.000 0.265 62 D C 0.660 176.878 176.300 -0.137 0.000 1.250 62 D CA -0.370 53.590 54.000 -0.068 0.000 1.046 62 D CB 0.666 41.428 40.800 -0.063 0.000 1.095 62 D HN 0.377 nan 8.370 nan 0.000 0.555 63 E N -0.642 119.459 120.200 -0.166 0.000 2.267 63 E HA -0.119 4.227 4.350 -0.007 0.000 0.197 63 E C 0.679 176.984 176.600 -0.493 0.000 0.998 63 E CA 0.733 56.975 56.400 -0.264 0.000 0.830 63 E CB -0.225 29.370 29.700 -0.176 0.000 0.751 63 E HN 0.436 nan 8.360 nan 0.000 0.491 64 N N 0.014 118.488 118.700 -0.376 0.000 2.268 64 N HA -0.031 4.706 4.740 -0.007 0.000 0.204 64 N C -0.398 174.930 175.510 -0.303 0.000 1.124 64 N CA 0.005 52.830 53.050 -0.376 0.000 0.838 64 N CB 0.225 38.622 38.487 -0.150 0.000 0.994 64 N HN 0.123 nan 8.380 nan 0.000 0.489 65 Y N -1.414 118.877 120.300 -0.014 0.000 4.729 65 Y HA -0.247 4.300 4.550 -0.005 0.000 0.239 65 Y C 0.062 175.952 175.900 -0.016 0.000 1.043 65 Y CA 0.124 58.215 58.100 -0.015 0.000 2.045 65 Y CB -2.951 35.501 38.460 -0.013 0.000 1.599 65 Y HN -0.123 nan 8.280 nan 0.000 0.655 66 T N 2.825 117.411 114.554 0.053 0.000 2.794 66 T HA 0.356 4.702 4.350 -0.007 0.000 0.296 66 T C -2.154 172.556 174.700 0.017 0.000 0.949 66 T CA -1.170 60.948 62.100 0.030 0.000 1.101 66 T CB 1.192 70.060 68.868 -0.001 0.000 0.905 66 T HN -0.150 nan 8.240 nan 0.000 0.516 67 P HA 0.218 nan 4.420 nan 0.000 0.267 67 P C -0.657 176.628 177.300 -0.025 0.000 1.205 67 P CA -0.331 62.766 63.100 -0.005 0.000 0.765 67 P CB 0.137 31.833 31.700 -0.006 0.000 0.828 68 I N 0.433 120.977 120.570 -0.043 0.000 3.002 68 I HA 0.685 4.852 4.170 -0.007 0.000 0.310 68 I C -0.387 175.661 176.117 -0.115 0.000 1.087 68 I CA -1.235 60.027 61.300 -0.064 0.000 1.017 68 I CB 2.218 40.187 38.000 -0.051 0.000 1.226 68 I HN 0.069 nan 8.210 nan 0.000 0.443 69 R N 1.298 121.702 120.500 -0.160 0.000 2.513 69 R HA 0.690 5.026 4.340 -0.007 0.000 0.301 69 R C -0.969 175.120 176.300 -0.351 0.000 0.968 69 R CA -0.663 55.253 56.100 -0.307 0.000 0.872 69 R CB 2.234 32.298 30.300 -0.392 0.000 1.177 69 R HN 0.948 nan 8.270 nan 0.000 0.444 70 T N -0.821 113.485 114.554 -0.413 0.000 2.940 70 T HA 0.566 4.912 4.350 -0.007 0.000 0.288 70 T C -0.778 173.608 174.700 -0.523 0.000 1.033 70 T CA -0.685 61.238 62.100 -0.295 0.000 1.033 70 T CB 1.153 69.949 68.868 -0.121 0.000 1.079 70 T HN 0.395 nan 8.240 nan 0.000 0.496 71 Y N 0.349 120.659 120.300 0.017 0.000 2.338 71 Y HA 0.502 5.047 4.550 -0.007 0.000 0.333 71 Y C 0.245 176.294 175.900 0.248 0.000 0.968 71 Y CA -0.903 57.281 58.100 0.141 0.000 1.123 71 Y CB 2.112 40.640 38.460 0.114 0.000 1.165 71 Y HN 0.614 nan 8.280 nan 0.000 0.452 72 Q N 2.419 122.385 119.800 0.276 0.000 2.375 72 Q HA 0.793 5.129 4.340 -0.007 0.000 0.271 72 Q C -1.596 174.324 176.000 -0.133 0.000 1.074 72 Q CA -1.213 54.618 55.803 0.047 0.000 0.808 72 Q CB 3.710 32.447 28.738 -0.003 0.000 1.327 72 Q HN 0.497 nan 8.270 nan 0.000 0.441 73 V N 1.128 120.807 119.914 -0.392 0.000 2.817 73 V HA 0.459 4.575 4.120 -0.007 0.000 0.303 73 V C -1.709 174.166 176.094 -0.365 0.000 1.151 73 V CA -0.336 61.655 62.300 -0.515 0.000 0.929 73 V CB 1.961 33.116 31.823 -1.114 0.000 1.030 73 V HN 1.019 nan 8.190 nan 0.000 0.427 74 c N 6.871 125.331 118.600 -0.233 0.000 3.235 74 c HA 0.378 4.944 4.570 -0.007 0.000 0.198 74 c C 0.011 174.035 174.090 -0.111 0.000 1.527 74 c CA -0.416 55.822 56.329 -0.151 0.000 1.167 74 c CB 0.132 42.581 42.510 -0.102 0.000 1.938 74 c HN 0.858 nan 8.230 nan 0.000 0.593 75 Q N 1.502 121.228 119.800 -0.123 0.000 3.207 75 Q HA 0.085 4.421 4.340 -0.007 0.000 0.335 75 Q C 1.448 177.414 176.000 -0.057 0.000 1.374 75 Q CA 0.104 55.860 55.803 -0.080 0.000 1.023 75 Q CB 0.616 29.307 28.738 -0.078 0.000 1.576 75 Q HN 0.842 nan 8.270 nan 0.000 0.515 76 V N -3.085 116.800 119.914 -0.048 0.000 3.306 76 V HA -0.039 4.077 4.120 -0.007 0.000 0.264 76 V C 1.565 177.647 176.094 -0.019 0.000 1.149 76 V CA 0.622 62.904 62.300 -0.031 0.000 1.143 76 V CB -0.310 31.498 31.823 -0.026 0.000 0.767 76 V HN 0.279 nan 8.190 nan 0.000 0.476 77 M N 0.249 119.837 119.600 -0.020 0.000 2.476 77 M HA 0.297 4.773 4.480 -0.007 0.000 0.262 77 M C 0.570 176.865 176.300 -0.009 0.000 1.111 77 M CA 0.632 55.924 55.300 -0.013 0.000 1.127 77 M CB -0.352 32.240 32.600 -0.013 0.000 1.376 77 M HN 0.472 nan 8.290 nan 0.000 0.465 78 E N 2.093 122.286 120.200 -0.012 0.000 2.197 78 E HA 0.385 4.731 4.350 -0.007 0.000 0.281 78 E C -2.282 174.316 176.600 -0.003 0.000 0.995 78 E CA -1.818 54.578 56.400 -0.007 0.000 0.808 78 E CB 1.042 30.737 29.700 -0.008 0.000 1.093 78 E HN 0.131 nan 8.360 nan 0.000 0.394 79 P HA 0.086 nan 4.420 nan 0.000 0.279 79 P C 0.031 177.339 177.300 0.013 0.000 1.252 79 P CA -0.488 62.617 63.100 0.008 0.000 0.811 79 P CB 0.484 32.190 31.700 0.009 0.000 1.035 80 N N 0.344 119.055 118.700 0.019 0.000 2.708 80 N HA -0.133 4.603 4.740 -0.007 0.000 0.255 80 N C -0.638 174.893 175.510 0.035 0.000 1.046 80 N CA 0.573 53.640 53.050 0.028 0.000 0.715 80 N CB -0.890 37.613 38.487 0.028 0.000 0.895 80 N HN 0.379 nan 8.380 nan 0.000 0.545 81 Q N 0.804 120.623 119.800 0.031 0.000 2.288 81 Q HA 0.345 4.681 4.340 -0.007 0.000 0.254 81 Q C 0.278 176.319 176.000 0.068 0.000 0.932 81 Q CA -0.040 55.783 55.803 0.034 0.000 0.902 81 Q CB 1.071 29.809 28.738 0.000 0.000 1.203 81 Q HN 0.475 nan 8.270 nan 0.000 0.415 82 N N 2.740 121.504 118.700 0.105 0.000 2.697 82 N HA 0.084 4.820 4.740 -0.007 0.000 0.253 82 N C -1.585 174.098 175.510 0.287 0.000 1.604 82 N CA -0.173 52.993 53.050 0.192 0.000 0.772 82 N CB 0.335 38.952 38.487 0.217 0.000 1.267 82 N HN 0.323 nan 8.380 nan 0.000 0.510 83 N N 1.287 120.114 118.700 0.211 0.000 2.426 83 N HA 0.230 4.966 4.740 -0.007 0.000 0.257 83 N C -0.907 174.891 175.510 0.480 0.000 1.002 83 N CA -0.039 53.198 53.050 0.312 0.000 0.942 83 N CB 0.714 39.254 38.487 0.087 0.000 1.112 83 N HN 0.313 nan 8.380 nan 0.000 0.499 84 W N 1.935 123.404 121.300 0.281 0.000 2.551 84 W HA 0.526 5.183 4.660 -0.006 0.000 0.330 84 W C -0.183 176.324 176.519 -0.020 0.000 1.063 84 W CA -0.711 56.687 57.345 0.088 0.000 1.222 84 W CB 1.036 30.422 29.460 -0.123 0.000 1.349 84 W HN 0.230 nan 8.180 nan 0.000 0.536 85 L N 4.128 125.277 121.223 -0.125 0.000 2.409 85 L HA 0.598 4.934 4.340 -0.007 0.000 0.272 85 L C -0.815 175.971 176.870 -0.141 0.000 0.980 85 L CA -1.002 53.687 54.840 -0.252 0.000 0.826 85 L CB 1.422 42.964 42.059 -0.862 0.000 1.268 85 L HN 0.458 nan 8.230 nan 0.000 0.407 86 R N 2.475 122.896 120.500 -0.131 0.000 2.599 86 R HA 0.611 4.947 4.340 -0.007 0.000 0.295 86 R C -0.486 175.555 176.300 -0.431 0.000 0.963 86 R CA -0.131 55.836 56.100 -0.223 0.000 0.883 86 R CB 1.618 31.816 30.300 -0.171 0.000 1.171 86 R HN 0.879 nan 8.270 nan 0.000 0.450 87 T N 0.781 114.917 114.554 -0.696 0.000 2.754 87 T HA 0.210 4.556 4.350 -0.007 0.000 0.286 87 T C 0.512 174.940 174.700 -0.453 0.000 0.997 87 T CA -0.694 60.634 62.100 -1.286 0.000 0.982 87 T CB 0.530 68.761 68.868 -1.062 0.000 1.027 87 T HN 0.477 nan 8.240 nan 0.000 0.529 88 N N -0.267 118.246 118.700 -0.311 0.000 2.399 88 N HA 0.100 4.836 4.740 -0.007 0.000 0.250 88 N C -0.457 175.100 175.510 0.079 0.000 1.272 88 N CA -0.445 52.672 53.050 0.110 0.000 0.928 88 N CB 0.077 38.690 38.487 0.209 0.000 1.158 88 N HN 0.836 nan 8.380 nan 0.000 0.463 89 W N 1.308 122.552 121.300 -0.092 0.000 2.257 89 W HA 0.189 4.846 4.660 -0.006 0.000 0.337 89 W C -0.454 175.836 176.519 -0.380 0.000 1.321 89 W CA 0.051 57.081 57.345 -0.524 0.000 1.267 89 W CB 0.064 29.256 29.460 -0.447 0.000 1.187 89 W HN 0.304 nan 8.180 nan 0.000 0.565 90 I N 6.453 126.255 120.570 -1.279 0.000 2.382 90 I HA 0.085 4.251 4.170 -0.007 0.000 0.286 90 I C 0.346 175.579 176.117 -1.473 0.000 1.002 90 I CA -0.813 59.796 61.300 -1.152 0.000 1.135 90 I CB 1.378 38.675 38.000 -1.172 0.000 1.288 90 I HN 0.302 nan 8.210 nan 0.000 0.448 91 S N 4.863 119.885 115.700 -1.130 0.000 2.533 91 S HA 0.075 4.541 4.470 -0.007 0.000 0.282 91 S C 1.317 175.711 174.600 -0.344 0.000 1.304 91 S CA -0.389 57.344 58.200 -0.778 0.000 1.063 91 S CB 0.513 63.535 63.200 -0.297 0.000 0.881 91 S HN 0.789 nan 8.310 nan 0.000 0.493 92 K N 4.329 124.606 120.400 -0.206 0.000 2.296 92 K HA 0.239 4.555 4.320 -0.007 0.000 0.200 92 K C 1.361 177.889 176.600 -0.119 0.000 1.048 92 K CA 0.636 56.871 56.287 -0.085 0.000 0.966 92 K CB -0.699 31.759 32.500 -0.071 0.000 0.754 92 K HN 0.828 nan 8.250 nan 0.000 0.466 93 G N 1.046 109.801 108.800 -0.075 0.000 2.556 93 G HA2 -0.501 3.455 3.960 -0.007 0.000 0.283 93 G HA3 -0.501 3.455 3.960 -0.007 0.000 0.283 93 G C 0.641 175.475 174.900 -0.109 0.000 1.177 93 G CA 0.474 45.551 45.100 -0.037 0.000 0.978 93 G HN 0.609 nan 8.290 nan 0.000 0.554 94 N N 0.783 119.400 118.700 -0.139 0.000 2.313 94 N HA 0.723 5.459 4.740 -0.007 0.000 0.207 94 N C 0.902 176.134 175.510 -0.465 0.000 1.141 94 N CA 1.390 54.335 53.050 -0.175 0.000 0.830 94 N CB 0.177 38.664 38.487 0.001 0.000 1.008 94 N HN 1.937 nan 8.380 nan 0.000 0.481 95 A N -1.301 121.004 122.820 -0.858 0.000 2.425 95 A HA 0.562 4.878 4.320 -0.007 0.000 0.242 95 A C 1.230 178.557 177.584 -0.430 0.000 1.077 95 A CA 0.809 52.230 52.037 -1.026 0.000 0.781 95 A CB 0.126 18.554 19.000 -0.953 0.000 1.020 95 A HN 0.834 nan 8.150 nan 0.000 0.494 96 Q N 2.001 121.622 119.800 -0.299 0.000 2.412 96 Q HA 0.319 4.655 4.340 -0.007 0.000 0.203 96 Q C 0.949 176.816 176.000 -0.220 0.000 0.958 96 Q CA 0.816 56.502 55.803 -0.196 0.000 0.823 96 Q CB -0.217 28.449 28.738 -0.120 0.000 1.236 96 Q HN 0.826 nan 8.270 nan 0.000 0.580 97 R N 0.027 120.404 120.500 -0.204 0.000 2.438 97 R HA 0.603 4.939 4.340 -0.007 0.000 0.287 97 R C -0.690 175.392 176.300 -0.363 0.000 1.077 97 R CA -0.088 55.827 56.100 -0.308 0.000 1.034 97 R CB 0.565 30.669 30.300 -0.326 0.000 0.993 97 R HN 0.537 nan 8.270 nan 0.000 0.459 98 I N 3.224 123.506 120.570 -0.480 0.000 2.465 98 I HA 0.302 4.468 4.170 -0.007 0.000 0.291 98 I C -0.627 175.138 176.117 -0.587 0.000 1.014 98 I CA -0.646 60.414 61.300 -0.399 0.000 1.093 98 I CB 1.403 39.213 38.000 -0.318 0.000 1.267 98 I HN 0.344 nan 8.210 nan 0.000 0.431 99 F N 4.986 124.710 119.950 -0.376 0.000 2.399 99 F HA 0.555 5.079 4.527 -0.005 0.000 0.334 99 F C 0.051 175.572 175.800 -0.466 0.000 1.097 99 F CA -0.783 56.898 58.000 -0.530 0.000 1.076 99 F CB 1.641 40.084 39.000 -0.927 0.000 1.162 99 F HN -0.008 nan 8.300 nan 0.000 0.495 100 V N 2.556 122.458 119.914 -0.020 0.000 2.407 100 V HA 0.284 4.400 4.120 -0.007 0.000 0.291 100 V C -0.532 175.704 176.094 0.237 0.000 1.018 100 V CA -0.848 61.524 62.300 0.120 0.000 0.842 100 V CB 1.535 33.418 31.823 0.100 0.000 0.996 100 V HN 0.740 nan 8.190 nan 0.000 0.426 101 E N 5.244 125.665 120.200 0.368 0.000 2.158 101 E HA 0.618 4.964 4.350 -0.007 0.000 0.271 101 E C -1.592 175.210 176.600 0.336 0.000 0.911 101 E CA -0.596 56.020 56.400 0.360 0.000 0.767 101 E CB 1.489 31.430 29.700 0.402 0.000 1.120 101 E HN 0.609 nan 8.360 nan 0.000 0.405 102 L N 4.154 125.585 121.223 0.347 0.000 2.341 102 L HA 0.520 4.856 4.340 -0.007 0.000 0.278 102 L C -0.278 176.864 176.870 0.453 0.000 1.005 102 L CA -0.824 54.265 54.840 0.415 0.000 0.818 102 L CB 1.702 44.050 42.059 0.483 0.000 1.259 102 L HN 0.349 nan 8.230 nan 0.000 0.418 103 K N 4.205 124.831 120.400 0.377 0.000 2.292 103 K HA 0.747 5.064 4.320 -0.007 0.000 0.257 103 K C -1.239 175.574 176.600 0.356 0.000 0.940 103 K CA -0.477 55.967 56.287 0.261 0.000 0.811 103 K CB 1.987 34.563 32.500 0.127 0.000 1.120 103 K HN 0.450 nan 8.250 nan 0.000 0.428 104 F N -1.757 118.268 119.950 0.125 0.000 2.703 104 F HA 0.438 4.963 4.527 -0.004 0.000 0.308 104 F C -0.646 175.215 175.800 0.102 0.000 1.126 104 F CA -1.131 56.940 58.000 0.119 0.000 0.959 104 F CB 1.061 40.173 39.000 0.187 0.000 1.297 104 F HN 0.389 nan 8.300 nan 0.000 0.441 105 T N 0.809 115.469 114.554 0.176 0.000 2.943 105 T HA 0.798 5.144 4.350 -0.007 0.000 0.284 105 T C -1.492 173.363 174.700 0.259 0.000 1.015 105 T CA -0.723 61.435 62.100 0.098 0.000 1.042 105 T CB 1.866 70.764 68.868 0.050 0.000 1.055 105 T HN 0.977 nan 8.240 nan 0.000 0.500 106 L N 1.462 122.805 121.223 0.199 0.000 2.580 106 L HA 0.441 4.777 4.340 -0.007 0.000 0.266 106 L C -0.469 176.476 176.870 0.125 0.000 0.955 106 L CA -0.627 54.350 54.840 0.228 0.000 0.886 106 L CB 1.925 44.228 42.059 0.408 0.000 1.263 106 L HN 0.686 nan 8.230 nan 0.000 0.406 107 R N 2.703 123.252 120.500 0.081 0.000 2.537 107 R HA 0.170 4.506 4.340 -0.007 0.000 0.280 107 R C -0.744 175.587 176.300 0.052 0.000 1.058 107 R CA -0.341 55.788 56.100 0.049 0.000 1.057 107 R CB 0.486 30.801 30.300 0.026 0.000 0.973 107 R HN 0.557 nan 8.270 nan 0.000 0.438 108 D N 1.887 122.311 120.400 0.041 0.000 2.417 108 D HA -0.027 4.610 4.640 -0.007 0.000 0.250 108 D C 1.028 177.344 176.300 0.027 0.000 1.166 108 D CA 0.031 54.053 54.000 0.037 0.000 0.881 108 D CB 1.009 41.827 40.800 0.029 0.000 1.164 108 D HN 0.501 nan 8.370 nan 0.000 0.467 109 c N 2.155 120.772 118.600 0.028 0.000 2.409 109 c HA -0.120 4.446 4.570 -0.007 0.000 0.284 109 c C 2.088 176.187 174.090 0.014 0.000 1.354 109 c CA 0.175 56.516 56.329 0.020 0.000 1.787 109 c CB -0.734 41.789 42.510 0.021 0.000 1.900 109 c HN 0.605 nan 8.230 nan 0.000 0.520 110 N N 1.028 119.737 118.700 0.015 0.000 2.550 110 N HA -0.061 4.675 4.740 -0.007 0.000 0.186 110 N C 1.545 177.060 175.510 0.009 0.000 1.110 110 N CA 1.219 54.276 53.050 0.012 0.000 0.912 110 N CB -0.143 38.352 38.487 0.012 0.000 0.968 110 N HN 0.716 nan 8.380 nan 0.000 0.448 111 S N -1.556 114.150 115.700 0.010 0.000 2.554 111 S HA 0.350 4.816 4.470 -0.007 0.000 0.226 111 S C 0.781 175.383 174.600 0.004 0.000 0.980 111 S CA -0.465 57.739 58.200 0.007 0.000 0.939 111 S CB -0.549 62.656 63.200 0.008 0.000 0.832 111 S HN 0.120 nan 8.310 nan 0.000 0.486 116 L N 1.194 122.417 121.223 -0.000 0.000 2.296 116 L HA 1.078 5.414 4.340 -0.007 0.000 0.286 116 L C 0.439 177.311 176.870 0.004 0.000 1.023 116 L CA -0.200 54.641 54.840 0.002 0.000 0.812 116 L CB 1.400 43.460 42.059 0.001 0.000 1.223 116 L HN 2.352 nan 8.230 nan 0.000 0.421 117 G N 1.042 109.846 108.800 0.006 0.000 2.738 117 G HA2 0.581 4.537 3.960 -0.007 0.000 0.281 117 G HA3 0.581 4.537 3.960 -0.007 0.000 0.281 117 G C 0.345 175.251 174.900 0.011 0.000 1.527 117 G CA 0.769 45.874 45.100 0.009 0.000 1.132 117 G HN 1.618 nan 8.290 nan 0.000 0.569 118 T N 0.021 114.583 114.554 0.013 0.000 12.209 118 T HA -0.376 3.970 4.350 -0.007 0.000 0.417 118 T C 1.646 176.355 174.700 0.014 0.000 1.458 118 T CA 1.519 63.627 62.100 0.013 0.000 2.409 118 T CB -1.811 67.063 68.868 0.010 0.000 2.842 118 T HN 1.356 nan 8.240 nan 0.000 0.841 119 c N 5.642 124.249 118.600 0.012 0.000 2.642 119 c HA 0.445 5.011 4.570 -0.007 0.000 0.420 119 c C 0.512 174.615 174.090 0.021 0.000 1.349 119 c CA -0.051 56.286 56.329 0.013 0.000 1.821 119 c CB -0.391 42.126 42.510 0.011 0.000 2.637 119 c HN 0.340 nan 8.230 nan 0.000 0.605 120 K N 4.167 124.582 120.400 0.026 0.000 2.208 120 K HA 0.341 4.657 4.320 -0.007 0.000 0.247 120 K C 0.082 176.716 176.600 0.056 0.000 0.953 120 K CA -0.369 55.943 56.287 0.041 0.000 0.837 120 K CB 1.576 34.104 32.500 0.047 0.000 1.131 120 K HN 0.698 nan 8.250 nan 0.000 0.431 121 E N 0.629 120.870 120.200 0.068 0.000 2.624 121 E HA 0.056 4.402 4.350 -0.007 0.000 0.210 121 E C -0.292 176.382 176.600 0.123 0.000 0.997 121 E CA -0.054 56.403 56.400 0.094 0.000 0.999 121 E CB 1.091 30.838 29.700 0.077 0.000 1.040 121 E HN 0.686 nan 8.360 nan 0.000 0.469 122 T N -1.693 112.929 114.554 0.114 0.000 2.865 122 T HA 0.678 5.024 4.350 -0.007 0.000 0.294 122 T C -0.576 174.232 174.700 0.181 0.000 1.119 122 T CA -0.965 61.188 62.100 0.089 0.000 1.007 122 T CB 1.475 70.340 68.868 -0.004 0.000 1.225 122 T HN 0.097 nan 8.240 nan 0.000 0.515 123 F N -0.959 118.979 119.950 -0.020 0.000 2.675 123 F HA 0.816 5.338 4.527 -0.007 0.000 0.324 123 F C -1.141 174.648 175.800 -0.019 0.000 1.106 123 F CA -1.342 56.660 58.000 0.003 0.000 0.970 123 F CB 1.195 40.233 39.000 0.063 0.000 1.385 123 F HN 0.453 nan 8.300 nan 0.000 0.489 124 N N 1.438 120.221 118.700 0.138 0.000 2.362 124 N HA 0.478 5.214 4.740 -0.007 0.000 0.298 124 N C -1.808 173.709 175.510 0.012 0.000 1.048 124 N CA -0.464 52.554 53.050 -0.053 0.000 0.858 124 N CB 2.330 40.802 38.487 -0.024 0.000 1.218 124 N HN 0.715 nan 8.380 nan 0.000 0.488 125 L N 2.944 124.064 121.223 -0.172 0.000 2.272 125 L HA 0.481 4.817 4.340 -0.007 0.000 0.289 125 L C -1.408 175.339 176.870 -0.206 0.000 1.032 125 L CA -0.336 54.433 54.840 -0.118 0.000 0.810 125 L CB 0.086 42.089 42.059 -0.093 0.000 1.205 125 L HN 0.413 nan 8.230 nan 0.000 0.422 126 Y N 4.471 124.733 120.300 -0.063 0.000 2.598 126 Y HA 0.648 5.194 4.550 -0.007 0.000 0.340 126 Y C -0.720 175.386 175.900 0.343 0.000 1.038 126 Y CA -0.369 57.836 58.100 0.176 0.000 1.100 126 Y CB 1.920 40.536 38.460 0.260 0.000 1.281 126 Y HN 0.603 nan 8.280 nan 0.000 0.488 127 Y N -0.406 120.156 120.300 0.435 0.000 2.597 127 Y HA 0.687 5.234 4.550 -0.006 0.000 0.340 127 Y C -2.386 173.687 175.900 0.289 0.000 1.097 127 Y CA -1.613 56.711 58.100 0.373 0.000 1.037 127 Y CB 1.889 40.448 38.460 0.165 0.000 1.305 127 Y HN 0.567 nan 8.280 nan 0.000 0.463 128 Y N 2.972 123.158 120.300 -0.190 0.000 2.332 128 Y HA 0.351 4.897 4.550 -0.007 0.000 0.325 128 Y C -1.347 174.469 175.900 -0.140 0.000 1.054 128 Y CA -1.150 56.647 58.100 -0.507 0.000 1.119 128 Y CB 1.619 39.444 38.460 -1.058 0.000 1.168 128 Y HN 0.792 nan 8.280 nan 0.000 0.439 129 E N 3.560 123.365 120.200 -0.657 0.000 2.249 129 E HA 0.576 4.922 4.350 -0.007 0.000 0.280 129 E C -0.922 175.300 176.600 -0.631 0.000 1.016 129 E CA -0.825 55.329 56.400 -0.410 0.000 0.830 129 E CB 2.249 31.825 29.700 -0.206 0.000 1.081 129 E HN 0.537 nan 8.360 nan 0.000 0.395 130 T N 1.063 115.454 114.554 -0.271 0.000 2.853 130 T HA 0.111 4.458 4.350 -0.007 0.000 0.311 130 T C -0.343 174.389 174.700 0.054 0.000 1.307 130 T CA -0.661 61.309 62.100 -0.216 0.000 1.019 130 T CB 1.619 70.328 68.868 -0.266 0.000 1.264 130 T HN 0.431 nan 8.240 nan 0.000 0.497 131 D N 0.821 121.193 120.400 -0.046 0.000 2.269 131 D HA 0.146 4.783 4.640 -0.007 0.000 0.208 131 D C 0.163 176.548 176.300 0.141 0.000 0.963 131 D CA 1.588 55.675 54.000 0.146 0.000 0.864 131 D CB 0.014 40.932 40.800 0.198 0.000 0.936 131 D HN 0.643 nan 8.370 nan 0.000 0.505 132 Y N -2.809 117.254 120.300 -0.396 0.000 2.677 132 Y HA 0.299 4.845 4.550 -0.007 0.000 0.334 132 Y C -0.837 174.399 175.900 -1.107 0.000 1.196 132 Y CA -1.605 55.832 58.100 -1.106 0.000 1.059 132 Y CB 0.403 38.502 38.460 -0.601 0.000 1.315 132 Y HN -0.392 nan 8.280 nan 0.000 0.455 133 D N 1.581 121.315 120.400 -1.111 0.000 2.451 133 D HA 0.073 4.709 4.640 -0.007 0.000 0.254 133 D C 0.878 177.129 176.300 -0.081 0.000 1.204 133 D CA 1.101 54.858 54.000 -0.405 0.000 0.896 133 D CB 1.232 41.953 40.800 -0.131 0.000 1.136 133 D HN 0.793 nan 8.370 nan 0.000 0.499 134 T N 0.801 115.381 114.554 0.042 0.000 3.086 134 T HA 0.448 4.794 4.350 -0.007 0.000 0.250 134 T C 0.944 175.674 174.700 0.050 0.000 1.074 134 T CA 0.065 62.171 62.100 0.010 0.000 0.988 134 T CB 0.204 69.061 68.868 -0.018 0.000 0.988 134 T HN 0.625 nan 8.240 nan 0.000 0.530 135 G N 0.414 109.262 108.800 0.081 0.000 2.515 135 G HA2 0.348 4.304 3.960 -0.007 0.000 0.686 135 G HA3 0.348 4.304 3.960 -0.007 0.000 0.686 135 G C -0.363 174.547 174.900 0.016 0.000 1.274 135 G CA -0.651 44.478 45.100 0.049 0.000 0.874 135 G HN 0.677 nan 8.290 nan 0.000 0.631 136 R N 0.650 121.162 120.500 0.020 0.000 2.878 136 R HA 0.635 4.971 4.340 -0.007 0.000 0.239 136 R C 0.319 176.596 176.300 -0.039 0.000 1.515 136 R CA 0.459 56.560 56.100 0.001 0.000 1.210 136 R CB -0.274 30.049 30.300 0.037 0.000 1.209 136 R HN 1.292 nan 8.270 nan 0.000 0.610 137 N N 1.367 120.010 118.700 -0.094 0.000 2.446 137 N HA 0.321 5.057 4.740 -0.007 0.000 0.272 137 N C -1.636 173.767 175.510 -0.178 0.000 1.127 137 N CA -0.587 52.394 53.050 -0.116 0.000 0.896 137 N CB 1.698 40.126 38.487 -0.098 0.000 1.658 137 N HN 0.336 nan 8.380 nan 0.000 0.483 138 I N 2.156 122.607 120.570 -0.199 0.000 2.388 138 I HA 0.304 4.470 4.170 -0.007 0.000 0.281 138 I C 0.978 176.896 176.117 -0.332 0.000 1.046 138 I CA -0.613 60.516 61.300 -0.285 0.000 1.187 138 I CB 1.041 38.821 38.000 -0.366 0.000 1.351 138 I HN 0.472 nan 8.210 nan 0.000 0.472 139 R N 5.111 125.449 120.500 -0.271 0.000 2.408 139 R HA 0.187 4.523 4.340 -0.007 0.000 0.308 139 R C 0.891 176.989 176.300 -0.337 0.000 1.210 139 R CA -0.381 55.541 56.100 -0.296 0.000 1.115 139 R CB -0.767 29.377 30.300 -0.261 0.000 1.127 139 R HN 0.854 nan 8.270 nan 0.000 0.523 140 E N 0.422 120.281 120.200 -0.569 0.000 2.338 140 E HA -0.190 4.156 4.350 -0.007 0.000 0.197 140 E C 0.447 176.796 176.600 -0.419 0.000 1.007 140 E CA 1.059 56.936 56.400 -0.872 0.000 0.849 140 E CB 0.130 28.808 29.700 -1.702 0.000 0.774 140 E HN 0.564 nan 8.360 nan 0.000 0.506 141 N N 0.793 119.330 118.700 -0.273 0.000 2.381 141 N HA -0.033 4.703 4.740 -0.007 0.000 0.182 141 N C 1.519 176.960 175.510 -0.115 0.000 1.025 141 N CA 0.735 53.698 53.050 -0.145 0.000 0.888 141 N CB -0.036 38.373 38.487 -0.129 0.000 0.965 141 N HN 0.284 nan 8.380 nan 0.000 0.438 142 L N -0.902 120.196 121.223 -0.208 0.000 2.492 142 L HA 0.049 4.385 4.340 -0.007 0.000 0.223 142 L C -0.113 176.597 176.870 -0.267 0.000 1.132 142 L CA 0.150 54.783 54.840 -0.344 0.000 0.850 142 L CB -0.147 41.418 42.059 -0.824 0.000 0.966 142 L HN 0.072 nan 8.230 nan 0.000 0.454 143 Y N -0.281 119.920 120.300 -0.166 0.000 2.319 143 Y HA 0.233 4.779 4.550 -0.007 0.000 0.328 143 Y C 0.276 176.334 175.900 0.263 0.000 1.133 143 Y CA -0.351 57.793 58.100 0.073 0.000 1.265 143 Y CB 0.924 39.436 38.460 0.087 0.000 1.218 143 Y HN -0.352 nan 8.280 nan 0.000 0.508 144 V N 4.579 124.695 119.914 0.337 0.000 2.427 144 V HA 0.220 4.336 4.120 -0.007 0.000 0.286 144 V C -0.048 176.265 176.094 0.366 0.000 1.034 144 V CA -1.555 60.911 62.300 0.278 0.000 0.893 144 V CB 1.464 33.311 31.823 0.039 0.000 0.982 144 V HN 0.593 nan 8.190 nan 0.000 0.452 145 K N 3.405 123.879 120.400 0.123 0.000 2.379 145 K HA 0.307 4.623 4.320 -0.007 0.000 0.284 145 K C 0.565 177.105 176.600 -0.101 0.000 1.044 145 K CA -0.135 55.958 56.287 -0.324 0.000 0.974 145 K CB 0.646 32.903 32.500 -0.405 0.000 0.962 145 K HN 0.594 nan 8.250 nan 0.000 0.474 146 I N 1.932 122.420 120.570 -0.137 0.000 2.296 146 I HA -0.029 4.137 4.170 -0.007 0.000 0.242 146 I C 0.497 176.521 176.117 -0.154 0.000 1.087 146 I CA 0.717 61.944 61.300 -0.121 0.000 1.393 146 I CB 0.154 38.061 38.000 -0.156 0.000 1.093 146 I HN 0.705 nan 8.210 nan 0.000 0.421 147 D N -1.601 118.678 120.400 -0.202 0.000 2.742 147 D HA 0.165 4.801 4.640 -0.007 0.000 0.262 147 D C -1.138 175.029 176.300 -0.222 0.000 1.240 147 D CA -0.360 53.533 54.000 -0.178 0.000 0.752 147 D CB 1.430 42.149 40.800 -0.135 0.000 1.290 147 D HN -0.216 nan 8.370 nan 0.000 0.420 148 T N 1.534 115.978 114.554 -0.183 0.000 2.832 148 T HA 0.452 4.798 4.350 -0.007 0.000 0.296 148 T C 0.118 174.667 174.700 -0.253 0.000 0.968 148 T CA -0.413 61.565 62.100 -0.203 0.000 1.107 148 T CB 0.341 69.133 68.868 -0.126 0.000 0.916 148 T HN 0.158 nan 8.240 nan 0.000 0.517 149 I N 2.844 123.145 120.570 -0.449 0.000 2.339 149 I HA 0.607 4.773 4.170 -0.007 0.000 0.290 149 I C 0.330 176.213 176.117 -0.390 0.000 0.994 149 I CA -0.991 59.978 61.300 -0.550 0.000 1.191 149 I CB 0.672 37.972 38.000 -1.168 0.000 1.343 149 I HN 0.692 nan 8.210 nan 0.000 0.458 150 A N 4.851 127.633 122.820 -0.063 0.000 2.380 150 A HA 0.920 5.236 4.320 -0.007 0.000 0.315 150 A C -0.126 177.645 177.584 0.312 0.000 1.101 150 A CA -0.598 51.500 52.037 0.102 0.000 0.771 150 A CB 1.532 20.564 19.000 0.054 0.000 1.287 150 A HN 0.780 nan 8.150 nan 0.000 0.436 151 A N 0.838 123.844 122.820 0.310 0.000 2.332 151 A HA 0.534 4.850 4.320 -0.007 0.000 0.258 151 A C -0.235 177.404 177.584 0.091 0.000 1.087 151 A CA -0.424 51.740 52.037 0.212 0.000 0.802 151 A CB -0.142 18.968 19.000 0.184 0.000 1.042 151 A HN 0.801 nan 8.150 nan 0.000 0.489 152 D N 1.159 121.571 120.400 0.020 0.000 2.419 152 D HA 0.087 4.723 4.640 -0.007 0.000 0.236 152 D C 0.573 176.885 176.300 0.019 0.000 1.165 152 D CA 0.268 54.275 54.000 0.010 0.000 0.882 152 D CB 0.440 41.228 40.800 -0.019 0.000 1.201 152 D HN 0.539 nan 8.370 nan 0.000 0.443 153 E N 0.462 120.673 120.200 0.017 0.000 2.413 153 E HA 0.129 4.476 4.350 -0.007 0.000 0.263 153 E C -0.580 176.027 176.600 0.011 0.000 1.015 153 E CA 0.213 56.623 56.400 0.017 0.000 0.916 153 E CB 0.438 30.146 29.700 0.013 0.000 0.947 153 E HN 0.528 nan 8.360 nan 0.000 0.440 166 K N 2.923 123.306 120.400 -0.028 0.000 2.156 166 K HA 0.763 5.079 4.320 -0.007 0.000 0.250 166 K C -1.032 175.522 176.600 -0.078 0.000 0.955 166 K CA -0.857 55.403 56.287 -0.046 0.000 0.855 166 K CB 1.280 33.753 32.500 -0.046 0.000 1.101 166 K HN 0.526 nan 8.250 nan 0.000 0.434 167 L N 2.331 123.502 121.223 -0.086 0.000 2.410 167 L HA 0.239 4.575 4.340 -0.007 0.000 0.273 167 L C -0.864 175.882 176.870 -0.206 0.000 1.152 167 L CA 0.415 55.178 54.840 -0.129 0.000 0.855 167 L CB 0.057 42.066 42.059 -0.083 0.000 1.129 167 L HN 0.640 nan 8.230 nan 0.000 0.463 168 N N 2.965 121.419 118.700 -0.410 0.000 2.430 168 N HA 0.422 5.158 4.740 -0.007 0.000 0.292 168 N C -0.983 174.266 175.510 -0.435 0.000 1.051 168 N CA -0.428 52.295 53.050 -0.545 0.000 0.917 168 N CB 1.645 39.504 38.487 -1.047 0.000 1.164 168 N HN 0.547 nan 8.380 nan 0.000 0.484 169 T N 1.408 115.862 114.554 -0.166 0.000 2.815 169 T HA 0.327 4.673 4.350 -0.007 0.000 0.289 169 T C -0.549 174.218 174.700 0.113 0.000 1.000 169 T CA -0.690 61.418 62.100 0.014 0.000 0.958 169 T CB 1.618 70.498 68.868 0.020 0.000 0.944 169 T HN 0.246 nan 8.240 nan 0.000 0.442 170 E N 2.351 122.701 120.200 0.250 0.000 2.224 170 E HA 0.513 4.859 4.350 -0.007 0.000 0.265 170 E C -1.012 175.719 176.600 0.219 0.000 0.878 170 E CA -0.632 55.913 56.400 0.241 0.000 0.759 170 E CB 2.728 32.620 29.700 0.321 0.000 1.164 170 E HN 0.327 nan 8.360 nan 0.000 0.414 171 V N 3.770 123.785 119.914 0.169 0.000 2.459 171 V HA 0.506 4.622 4.120 -0.007 0.000 0.295 171 V C -0.034 176.143 176.094 0.139 0.000 1.029 171 V CA -0.848 61.562 62.300 0.183 0.000 0.874 171 V CB 1.697 33.636 31.823 0.193 0.000 0.985 171 V HN 0.404 nan 8.190 nan 0.000 0.438 172 R N 2.603 123.170 120.500 0.112 0.000 2.599 172 R HA 0.511 4.847 4.340 -0.007 0.000 0.295 172 R C -0.597 175.675 176.300 -0.046 0.000 0.963 172 R CA -0.660 55.452 56.100 0.021 0.000 0.883 172 R CB 2.319 32.593 30.300 -0.044 0.000 1.171 172 R HN 0.839 nan 8.270 nan 0.000 0.450 173 E N 3.849 123.968 120.200 -0.134 0.000 2.156 173 E HA 0.418 4.764 4.350 -0.007 0.000 0.279 173 E C -0.381 175.985 176.600 -0.390 0.000 0.965 173 E CA -0.522 55.641 56.400 -0.394 0.000 0.789 173 E CB 0.891 30.313 29.700 -0.464 0.000 1.098 173 E HN 0.553 nan 8.360 nan 0.000 0.397 174 I N 0.870 121.147 120.570 -0.488 0.000 3.067 174 I HA 0.910 5.076 4.170 -0.007 0.000 0.312 174 I C 0.398 176.230 176.117 -0.475 0.000 1.073 174 I CA -0.432 60.564 61.300 -0.507 0.000 1.016 174 I CB 1.919 39.484 38.000 -0.724 0.000 1.227 174 I HN 0.738 nan 8.210 nan 0.000 0.456 175 G N 2.258 110.813 108.800 -0.408 0.000 2.698 175 G HA2 -0.069 3.887 3.960 -0.007 0.000 0.225 175 G HA3 -0.069 3.887 3.960 -0.007 0.000 0.225 175 G C -2.917 171.847 174.900 -0.227 0.000 1.345 175 G CA -0.475 44.438 45.100 -0.311 0.000 0.871 175 G HN 0.775 nan 8.290 nan 0.000 0.540 176 P HA 0.493 nan 4.420 nan 0.000 0.269 176 P C -0.301 176.905 177.300 -0.158 0.000 1.209 176 P CA -0.225 62.766 63.100 -0.181 0.000 0.776 176 P CB 0.747 32.365 31.700 -0.137 0.000 0.876 177 L N 1.769 122.889 121.223 -0.171 0.000 2.375 177 L HA 0.136 4.472 4.340 -0.007 0.000 0.271 177 L C 1.820 178.639 176.870 -0.086 0.000 1.107 177 L CA 0.646 55.411 54.840 -0.126 0.000 0.806 177 L CB 0.406 42.370 42.059 -0.157 0.000 1.146 177 L HN 0.352 nan 8.230 nan 0.000 0.447 178 S N 0.155 115.816 115.700 -0.065 0.000 2.395 178 S HA 0.042 4.508 4.470 -0.007 0.000 0.225 178 S C 0.759 175.335 174.600 -0.039 0.000 1.027 178 S CA 0.699 58.868 58.200 -0.051 0.000 0.965 178 S CB 0.003 63.174 63.200 -0.049 0.000 0.812 178 S HN 0.436 nan 8.310 nan 0.000 0.482 179 K N 1.146 121.522 120.400 -0.041 0.000 2.127 179 K HA 0.550 4.866 4.320 -0.007 0.000 0.240 179 K C 1.330 177.950 176.600 0.033 0.000 1.024 179 K CA 0.276 56.557 56.287 -0.009 0.000 0.918 179 K CB 0.156 32.632 32.500 -0.040 0.000 1.108 179 K HN -0.020 nan 8.250 nan 0.000 0.485 180 K N 0.273 120.738 120.400 0.108 0.000 2.296 180 K HA 0.139 4.455 4.320 -0.007 0.000 0.200 180 K C 0.904 177.591 176.600 0.145 0.000 1.048 180 K CA 1.551 57.934 56.287 0.160 0.000 0.966 180 K CB -0.427 32.228 32.500 0.258 0.000 0.754 180 K HN 0.720 nan 8.250 nan 0.000 0.466 181 G N -1.274 107.622 108.800 0.161 0.000 2.682 181 G HA2 0.655 4.611 3.960 -0.007 0.000 0.303 181 G HA3 0.655 4.611 3.960 -0.007 0.000 0.303 181 G C -1.210 173.660 174.900 -0.050 0.000 1.341 181 G CA -0.162 44.800 45.100 -0.230 0.000 0.784 181 G HN 0.843 nan 8.290 nan 0.000 0.497 182 F N -2.302 117.247 119.950 -0.669 0.000 2.719 182 F HA 0.732 5.255 4.527 -0.007 0.000 0.309 182 F C -2.185 173.349 175.800 -0.443 0.000 1.138 182 F CA -1.842 55.926 58.000 -0.386 0.000 0.943 182 F CB 1.073 39.999 39.000 -0.123 0.000 1.304 182 F HN 0.508 nan 8.300 nan 0.000 0.445 183 Y N 2.137 122.475 120.300 0.062 0.000 2.420 183 Y HA 0.709 5.255 4.550 -0.007 0.000 0.334 183 Y C -0.244 175.777 175.900 0.201 0.000 1.094 183 Y CA -1.007 57.110 58.100 0.027 0.000 1.126 183 Y CB 1.672 40.264 38.460 0.220 0.000 1.217 183 Y HN 0.502 nan 8.280 nan 0.000 0.462 184 L N 2.675 123.976 121.223 0.130 0.000 2.322 184 L HA 0.858 5.194 4.340 -0.007 0.000 0.279 184 L C -0.297 176.423 176.870 -0.249 0.000 1.036 184 L CA -0.825 54.025 54.840 0.018 0.000 0.807 184 L CB 1.535 43.507 42.059 -0.144 0.000 1.226 184 L HN 0.789 nan 8.230 nan 0.000 0.433 185 A N 2.631 125.236 122.820 -0.360 0.000 2.498 185 A HA 0.852 5.168 4.320 -0.007 0.000 0.298 185 A C -1.504 175.605 177.584 -0.792 0.000 1.075 185 A CA -0.395 51.341 52.037 -0.502 0.000 0.714 185 A CB 1.226 20.094 19.000 -0.220 0.000 1.299 185 A HN 0.479 nan 8.150 nan 0.000 0.407 186 F N 0.734 120.523 119.950 -0.270 0.000 2.507 186 F HA 0.532 5.056 4.527 -0.006 0.000 0.328 186 F C 0.276 175.858 175.800 -0.365 0.000 1.136 186 F CA -0.293 57.543 58.000 -0.274 0.000 0.930 186 F CB 2.170 40.825 39.000 -0.575 0.000 1.166 186 F HN 0.646 nan 8.300 nan 0.000 0.436 187 Q N 3.029 122.733 119.800 -0.161 0.000 2.307 187 Q HA 0.307 4.643 4.340 -0.007 0.000 0.262 187 Q C -1.662 174.407 176.000 0.116 0.000 0.961 187 Q CA -0.712 54.830 55.803 -0.434 0.000 0.882 187 Q CB 1.850 29.978 28.738 -1.016 0.000 1.264 187 Q HN 0.772 nan 8.270 nan 0.000 0.446 188 D N 2.298 122.822 120.400 0.207 0.000 2.217 188 D HA 0.270 4.906 4.640 -0.007 0.000 0.243 188 D C 0.067 176.389 176.300 0.037 0.000 1.054 188 D CA -0.728 53.343 54.000 0.117 0.000 0.838 188 D CB 1.663 42.379 40.800 -0.140 0.000 1.162 188 D HN 0.315 nan 8.370 nan 0.000 0.472 189 V N 1.301 121.242 119.914 0.044 0.000 3.085 189 V HA 0.665 4.781 4.120 -0.007 0.000 0.345 189 V C 0.827 176.931 176.094 0.018 0.000 1.397 189 V CA 0.092 62.416 62.300 0.040 0.000 1.165 189 V CB -0.027 31.832 31.823 0.061 0.000 1.153 189 V HN 0.862 nan 8.190 nan 0.000 0.495 190 G N -0.392 108.398 108.800 -0.016 0.000 2.330 190 G HA2 0.353 4.309 3.960 -0.007 0.000 0.125 190 G HA3 0.353 4.309 3.960 -0.007 0.000 0.125 190 G C -0.080 174.804 174.900 -0.027 0.000 1.060 190 G CA 0.022 45.105 45.100 -0.028 0.000 0.743 190 G HN 1.384 nan 8.290 nan 0.000 0.480 191 A N -0.938 121.853 122.820 -0.048 0.000 2.313 191 A HA 0.807 5.123 4.320 -0.007 0.000 0.323 191 A C 0.389 177.921 177.584 -0.087 0.000 1.133 191 A CA -0.160 51.861 52.037 -0.028 0.000 0.847 191 A CB 1.683 20.705 19.000 0.036 0.000 1.308 191 A HN 1.433 nan 8.150 nan 0.000 0.475 192 c N 2.027 120.598 118.600 -0.047 0.000 2.176 192 c HA 0.672 5.238 4.570 -0.007 0.000 0.329 192 c C -0.604 173.455 174.090 -0.052 0.000 1.113 192 c CA -0.433 55.855 56.329 -0.068 0.000 1.562 192 c CB -2.754 39.737 42.510 -0.032 0.000 2.040 192 c HN 0.470 nan 8.230 nan 0.000 0.460 193 I N 4.822 125.308 120.570 -0.141 0.000 2.465 193 I HA 0.583 4.749 4.170 -0.007 0.000 0.291 193 I C 0.223 176.297 176.117 -0.073 0.000 1.014 193 I CA -0.319 60.916 61.300 -0.107 0.000 1.093 193 I CB 1.716 39.540 38.000 -0.294 0.000 1.267 193 I HN 0.583 nan 8.210 nan 0.000 0.431 194 A N 6.430 129.279 122.820 0.048 0.000 2.293 194 A HA 0.637 4.954 4.320 -0.007 0.000 0.312 194 A C -0.943 176.736 177.584 0.159 0.000 1.309 194 A CA -0.475 51.611 52.037 0.081 0.000 0.839 194 A CB 0.759 19.792 19.000 0.055 0.000 1.155 194 A HN 0.629 nan 8.150 nan 0.000 0.501 195 L N 4.353 125.685 121.223 0.182 0.000 2.283 195 L HA 0.396 4.732 4.340 -0.007 0.000 0.287 195 L C 0.411 177.377 176.870 0.160 0.000 1.073 195 L CA 0.465 55.404 54.840 0.165 0.000 0.822 195 L CB 1.137 43.201 42.059 0.008 0.000 1.186 195 L HN 0.407 nan 8.230 nan 0.000 0.436 196 V N 2.854 122.862 119.914 0.158 0.000 3.125 196 V HA 0.265 4.381 4.120 -0.007 0.000 0.249 196 V C 0.688 176.838 176.094 0.093 0.000 1.113 196 V CA 0.884 63.242 62.300 0.096 0.000 1.106 196 V CB 0.327 32.196 31.823 0.076 0.000 0.768 196 V HN 0.823 nan 8.190 nan 0.000 0.468 197 S N -0.634 115.151 115.700 0.141 0.000 2.543 197 S HA 0.627 5.093 4.470 -0.007 0.000 0.273 197 S C -1.527 173.197 174.600 0.207 0.000 1.152 197 S CA -0.408 57.879 58.200 0.146 0.000 0.910 197 S CB 1.993 65.263 63.200 0.117 0.000 1.105 197 S HN -0.108 nan 8.310 nan 0.000 0.465 198 V N 5.009 125.072 119.914 0.247 0.000 2.483 198 V HA 0.584 4.700 4.120 -0.007 0.000 0.297 198 V C -0.582 175.704 176.094 0.320 0.000 1.027 198 V CA -0.644 61.856 62.300 0.332 0.000 0.855 198 V CB 1.739 33.848 31.823 0.477 0.000 0.995 198 V HN 0.828 nan 8.190 nan 0.000 0.424 199 K N 3.463 124.057 120.400 0.324 0.000 2.397 199 K HA 0.808 5.124 4.320 -0.007 0.000 0.253 199 K C -1.491 175.375 176.600 0.444 0.000 0.932 199 K CA -0.722 55.767 56.287 0.337 0.000 0.795 199 K CB 2.791 35.447 32.500 0.259 0.000 1.159 199 K HN 0.427 nan 8.250 nan 0.000 0.424 200 V N 4.269 124.426 119.914 0.404 0.000 2.487 200 V HA 0.528 4.644 4.120 -0.007 0.000 0.298 200 V C -1.163 175.180 176.094 0.416 0.000 1.028 200 V CA -0.766 61.741 62.300 0.344 0.000 0.860 200 V CB 0.603 32.575 31.823 0.249 0.000 0.991 200 V HN 0.810 nan 8.190 nan 0.000 0.427 201 Y N 3.941 124.385 120.300 0.240 0.000 2.656 201 Y HA 0.848 5.395 4.550 -0.006 0.000 0.334 201 Y C -1.227 174.887 175.900 0.357 0.000 1.179 201 Y CA -1.728 56.505 58.100 0.221 0.000 1.050 201 Y CB 1.486 40.014 38.460 0.113 0.000 1.308 201 Y HN 0.661 nan 8.280 nan 0.000 0.456 202 Y N -0.786 119.680 120.300 0.278 0.000 2.644 202 Y HA 0.814 5.360 4.550 -0.006 0.000 0.338 202 Y C -1.624 174.431 175.900 0.258 0.000 1.119 202 Y CA -1.714 56.527 58.100 0.235 0.000 1.060 202 Y CB 1.713 40.231 38.460 0.096 0.000 1.294 202 Y HN 0.495 nan 8.280 nan 0.000 0.472 203 K N 2.162 122.764 120.400 0.336 0.000 2.207 203 K HA 0.432 4.748 4.320 -0.007 0.000 0.255 203 K C -1.002 175.736 176.600 0.229 0.000 0.941 203 K CA -0.884 55.506 56.287 0.172 0.000 0.825 203 K CB 2.484 35.101 32.500 0.194 0.000 1.119 203 K HN 0.782 nan 8.250 nan 0.000 0.430 204 K N 0.000 120.468 120.400 0.113 0.000 2.780 204 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 204 K CA 0.000 56.378 56.287 0.152 0.000 0.838 204 K CB 0.000 32.556 32.500 0.093 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543